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 1f80_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYGIGLDITE LKRIASMAGR QKRFAERILT RSELDQYYEL SEARKNEFLA DATA SEQUENCE GRFAAKEAFS KAFGTGIGRQ LSFQDIEIRK DQNGKPYIIC TKLSQAAVHV DATA SEQUENCE SITHTKEYAA AQVVIERL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.387 177.584 -0.328 0.000 1.274 2 A CA 0.000 51.724 52.037 -0.522 0.000 0.836 2 A CB 0.000 18.776 19.000 -0.373 0.000 0.831 3 Y N 0.736 120.942 120.300 -0.156 0.000 2.402 3 Y HA 0.550 5.102 4.550 0.004 0.000 0.333 3 Y C 1.232 177.073 175.900 -0.099 0.000 1.076 3 Y CA 0.730 58.768 58.100 -0.103 0.000 1.299 3 Y CB 1.088 39.508 38.460 -0.068 0.000 1.197 3 Y HN 1.282 nan 8.280 nan 0.000 0.517 4 G N 2.244 111.097 108.800 0.088 0.000 2.489 4 G HA2 0.589 4.552 3.960 0.004 0.000 0.305 4 G HA3 0.589 4.552 3.960 0.004 0.000 0.305 4 G C -1.647 173.255 174.900 0.003 0.000 1.311 4 G CA -0.749 44.360 45.100 0.015 0.000 0.813 4 G HN 0.661 nan 8.290 nan 0.000 0.480 5 I N -2.705 117.858 120.570 -0.012 0.000 3.074 5 I HA 0.970 5.142 4.170 0.004 0.000 0.310 5 I C -0.074 176.032 176.117 -0.019 0.000 1.153 5 I CA -1.328 59.969 61.300 -0.005 0.000 0.993 5 I CB 2.444 40.445 38.000 0.002 0.000 1.237 5 I HN 1.063 nan 8.210 nan 0.000 0.443 6 G N 3.096 111.890 108.800 -0.011 0.000 2.719 6 G HA2 0.649 4.611 3.960 0.004 0.000 0.298 6 G HA3 0.649 4.611 3.960 0.004 0.000 0.298 6 G C -2.284 172.613 174.900 -0.004 0.000 1.411 6 G CA -0.595 44.496 45.100 -0.015 0.000 0.991 6 G HN 0.651 nan 8.290 nan 0.000 0.509 7 L N 1.504 122.721 121.223 -0.009 0.000 2.410 7 L HA 0.808 5.150 4.340 0.004 0.000 0.270 7 L C -1.517 175.347 176.870 -0.011 0.000 0.983 7 L CA -0.650 54.184 54.840 -0.010 0.000 0.822 7 L CB 2.314 44.364 42.059 -0.014 0.000 1.285 7 L HN 0.569 nan 8.230 nan 0.000 0.409 8 D N 5.323 125.717 120.400 -0.011 0.000 2.970 8 D HA 0.375 5.018 4.640 0.004 0.000 0.230 8 D C -1.511 174.793 176.300 0.007 0.000 1.276 8 D CA -0.224 53.776 54.000 0.001 0.000 0.910 8 D CB 1.891 42.690 40.800 -0.002 0.000 1.590 8 D HN 0.546 nan 8.370 nan 0.000 0.551 9 I N 2.294 122.870 120.570 0.010 0.000 2.406 9 I HA 0.277 4.449 4.170 0.004 0.000 0.290 9 I C -0.146 176.026 176.117 0.092 0.000 0.999 9 I CA -0.416 60.882 61.300 -0.003 0.000 1.124 9 I CB 2.217 40.136 38.000 -0.136 0.000 1.289 9 I HN 0.167 nan 8.210 nan 0.000 0.441 10 T N 4.918 119.579 114.554 0.178 0.000 2.841 10 T HA 0.250 4.603 4.350 0.004 0.000 0.285 10 T C -0.504 174.377 174.700 0.303 0.000 0.991 10 T CA -0.669 61.579 62.100 0.247 0.000 0.966 10 T CB 1.187 70.238 68.868 0.304 0.000 0.962 10 T HN 0.465 nan 8.240 nan 0.000 0.438 11 E N 2.976 123.348 120.200 0.287 0.000 2.351 11 E HA 0.123 4.476 4.350 0.004 0.000 0.266 11 E C 1.069 177.697 176.600 0.046 0.000 1.031 11 E CA -0.228 56.279 56.400 0.178 0.000 0.911 11 E CB 0.826 30.599 29.700 0.121 0.000 0.986 11 E HN 0.519 nan 8.360 nan 0.000 0.446 12 L N 3.424 124.642 121.223 -0.008 0.000 2.043 12 L HA -0.326 4.016 4.340 0.004 0.000 0.212 12 L C 2.761 179.613 176.870 -0.030 0.000 1.075 12 L CA 2.249 57.090 54.840 0.003 0.000 0.752 12 L CB -0.498 41.554 42.059 -0.011 0.000 0.891 12 L HN 0.678 nan 8.230 nan 0.000 0.432 13 K N -0.095 120.267 120.400 -0.063 0.000 2.103 13 K HA -0.208 4.115 4.320 0.004 0.000 0.207 13 K C 2.020 178.579 176.600 -0.069 0.000 1.048 13 K CA 1.514 57.764 56.287 -0.062 0.000 0.930 13 K CB -0.784 31.676 32.500 -0.067 0.000 0.716 13 K HN 0.353 nan 8.250 nan 0.000 0.444 14 R N -0.347 120.108 120.500 -0.075 0.000 2.120 14 R HA 0.020 4.363 4.340 0.004 0.000 0.234 14 R C 2.131 178.320 176.300 -0.186 0.000 1.123 14 R CA 1.397 57.425 56.100 -0.119 0.000 0.975 14 R CB -0.311 29.921 30.300 -0.113 0.000 0.866 14 R HN 0.419 nan 8.270 nan 0.000 0.446 15 I N -0.184 120.296 120.570 -0.150 0.000 2.480 15 I HA -0.056 4.117 4.170 0.004 0.000 0.251 15 I C 2.399 178.455 176.117 -0.102 0.000 1.124 15 I CA 0.729 61.922 61.300 -0.179 0.000 1.444 15 I CB -1.261 36.717 38.000 -0.037 0.000 1.098 15 I HN 0.024 nan 8.210 nan 0.000 0.428 16 A N 0.403 123.191 122.820 -0.054 0.000 1.930 16 A HA -0.099 4.224 4.320 0.004 0.000 0.217 16 A C 2.112 179.668 177.584 -0.046 0.000 1.175 16 A CA 1.164 53.184 52.037 -0.027 0.000 0.627 16 A CB -0.699 18.289 19.000 -0.019 0.000 0.815 16 A HN 0.356 nan 8.150 nan 0.000 0.443 17 S N 0.400 116.056 115.700 -0.072 0.000 3.054 17 S HA 0.048 4.520 4.470 0.004 0.000 0.243 17 S C 1.199 175.747 174.600 -0.087 0.000 1.013 17 S CA 0.345 58.502 58.200 -0.073 0.000 1.119 17 S CB -0.342 62.810 63.200 -0.079 0.000 0.838 17 S HN 0.408 nan 8.310 nan 0.000 0.505 18 M N 0.026 119.578 119.600 -0.080 0.000 2.557 18 M HA 0.288 4.771 4.480 0.004 0.000 0.262 18 M C 2.113 178.398 176.300 -0.025 0.000 1.168 18 M CA 0.928 56.181 55.300 -0.078 0.000 1.194 18 M CB -1.913 30.637 32.600 -0.084 0.000 1.311 18 M HN 0.344 nan 8.290 nan 0.000 0.489 19 A N 0.425 123.244 122.820 -0.002 0.000 2.071 19 A HA -0.285 4.038 4.320 0.004 0.000 0.352 19 A C 1.731 179.332 177.584 0.028 0.000 1.707 19 A CA 2.277 54.320 52.037 0.011 0.000 1.053 19 A CB -2.277 16.721 19.000 -0.003 0.000 1.473 19 A HN 0.618 nan 8.150 nan 0.000 0.701 20 G N -2.085 106.726 108.800 0.019 0.000 3.277 20 G HA2 0.499 4.461 3.960 0.004 0.000 0.243 20 G HA3 0.499 4.461 3.960 0.004 0.000 0.243 20 G C 0.958 175.880 174.900 0.037 0.000 1.107 20 G CA 1.554 46.672 45.100 0.030 0.000 0.771 20 G HN 1.643 nan 8.290 nan 0.000 0.544 21 R N -0.276 120.242 120.500 0.030 0.000 2.394 21 R HA 0.374 4.716 4.340 0.004 0.000 0.220 21 R C 1.852 178.200 176.300 0.081 0.000 0.887 21 R CA 0.929 57.050 56.100 0.035 0.000 1.034 21 R CB -0.730 29.562 30.300 -0.014 0.000 1.179 21 R HN 0.422 nan 8.270 nan 0.000 0.561 22 Q N 0.698 120.552 119.800 0.091 0.000 2.181 22 Q HA -0.170 4.172 4.340 0.004 0.000 0.205 22 Q C 2.033 178.162 176.000 0.215 0.000 0.980 22 Q CA 2.144 58.053 55.803 0.177 0.000 0.862 22 Q CB -0.053 28.796 28.738 0.186 0.000 0.905 22 Q HN 0.636 nan 8.270 nan 0.000 0.429 23 K N 0.124 120.643 120.400 0.198 0.000 2.025 23 K HA -0.159 4.164 4.320 0.004 0.000 0.207 23 K C 2.035 178.710 176.600 0.126 0.000 1.049 23 K CA 1.144 57.560 56.287 0.214 0.000 0.933 23 K CB 0.009 32.641 32.500 0.220 0.000 0.714 23 K HN 0.129 nan 8.250 nan 0.000 0.438 24 R N -0.459 120.108 120.500 0.112 0.000 2.096 24 R HA -0.132 4.210 4.340 0.004 0.000 0.235 24 R C 2.317 178.654 176.300 0.061 0.000 1.127 24 R CA 1.484 57.630 56.100 0.078 0.000 0.968 24 R CB -0.404 29.941 30.300 0.076 0.000 0.861 24 R HN 0.268 nan 8.270 nan 0.000 0.440 25 F N 1.473 121.379 119.950 -0.073 0.000 2.186 25 F HA -0.095 4.435 4.527 0.004 0.000 0.299 25 F C 2.236 177.916 175.800 -0.200 0.000 1.090 25 F CA 1.115 59.035 58.000 -0.134 0.000 1.307 25 F CB -0.329 38.588 39.000 -0.137 0.000 1.019 25 F HN -0.045 nan 8.300 nan 0.000 0.489 26 A N 0.300 122.975 122.820 -0.241 0.000 1.902 26 A HA -0.202 4.120 4.320 0.004 0.000 0.217 26 A C 2.111 179.438 177.584 -0.429 0.000 1.181 26 A CA 1.862 53.583 52.037 -0.528 0.000 0.623 26 A CB -0.902 17.612 19.000 -0.809 0.000 0.818 26 A HN 0.556 nan 8.150 nan 0.000 0.443 27 E N -0.899 119.162 120.200 -0.232 0.000 2.153 27 E HA -0.179 4.174 4.350 0.004 0.000 0.194 27 E C 2.243 178.744 176.600 -0.164 0.000 0.988 27 E CA 0.945 57.263 56.400 -0.137 0.000 0.811 27 E CB -0.146 29.539 29.700 -0.025 0.000 0.746 27 E HN 0.568 nan 8.360 nan 0.000 0.466 28 R N 0.424 120.787 120.500 -0.229 0.000 2.119 28 R HA -0.069 4.273 4.340 0.004 0.000 0.222 28 R C 1.910 178.005 176.300 -0.341 0.000 1.088 28 R CA 0.708 56.679 56.100 -0.215 0.000 0.984 28 R CB 0.209 30.387 30.300 -0.204 0.000 0.884 28 R HN 0.099 nan 8.270 nan 0.000 0.447 29 I N 0.822 121.036 120.570 -0.592 0.000 2.585 29 I HA 0.012 4.184 4.170 0.004 0.000 0.254 29 I C 1.011 176.924 176.117 -0.341 0.000 1.129 29 I CA 0.758 61.641 61.300 -0.696 0.000 1.455 29 I CB -0.536 36.866 38.000 -0.997 0.000 1.111 29 I HN 0.048 nan 8.210 nan 0.000 0.433 30 L N 0.593 121.643 121.223 -0.290 0.000 2.360 30 L HA 0.329 4.671 4.340 0.004 0.000 0.271 30 L C 0.894 177.703 176.870 -0.101 0.000 1.057 30 L CA -0.563 54.174 54.840 -0.172 0.000 0.803 30 L CB 1.127 43.084 42.059 -0.170 0.000 1.207 30 L HN 0.130 nan 8.230 nan 0.000 0.445 31 T N -1.773 112.742 114.554 -0.064 0.000 2.770 31 T HA 0.318 4.670 4.350 0.004 0.000 0.281 31 T C 1.388 176.075 174.700 -0.021 0.000 0.981 31 T CA 0.150 62.225 62.100 -0.042 0.000 0.955 31 T CB 0.928 69.768 68.868 -0.047 0.000 1.060 31 T HN 0.699 nan 8.240 nan 0.000 0.531 32 R N 0.724 121.219 120.500 -0.007 0.000 2.080 32 R HA -0.081 4.261 4.340 0.004 0.000 0.236 32 R C 3.007 179.321 176.300 0.023 0.000 1.137 32 R CA 2.672 58.781 56.100 0.014 0.000 0.943 32 R CB -2.088 28.221 30.300 0.014 0.000 0.846 32 R HN 0.990 nan 8.270 nan 0.000 0.431 33 S N 0.307 116.016 115.700 0.014 0.000 2.423 33 S HA -0.128 4.345 4.470 0.004 0.000 0.231 33 S C 1.917 176.541 174.600 0.039 0.000 1.014 33 S CA 1.464 59.677 58.200 0.022 0.000 0.965 33 S CB -0.044 63.163 63.200 0.011 0.000 0.785 33 S HN 0.759 nan 8.310 nan 0.000 0.495 34 E N 1.012 121.244 120.200 0.053 0.000 2.107 34 E HA 0.082 4.434 4.350 0.004 0.000 0.191 34 E C 2.033 178.694 176.600 0.103 0.000 0.982 34 E CA 0.901 57.393 56.400 0.154 0.000 0.809 34 E CB -0.267 29.515 29.700 0.137 0.000 0.756 34 E HN 0.456 nan 8.360 nan 0.000 0.459 35 L N 1.229 122.458 121.223 0.009 0.000 2.083 35 L HA -0.208 4.134 4.340 0.004 0.000 0.209 35 L C 1.799 178.659 176.870 -0.017 0.000 1.083 35 L CA 0.989 55.782 54.840 -0.078 0.000 0.752 35 L CB -0.219 41.824 42.059 -0.027 0.000 0.899 35 L HN 0.138 nan 8.230 nan 0.000 0.433 36 D N -0.426 120.010 120.400 0.061 0.000 2.144 36 D HA -0.206 4.437 4.640 0.004 0.000 0.199 36 D C 2.241 178.539 176.300 -0.003 0.000 0.984 36 D CA 1.143 55.198 54.000 0.091 0.000 0.834 36 D CB -0.082 40.752 40.800 0.057 0.000 0.955 36 D HN 0.449 nan 8.370 nan 0.000 0.465 37 Q N -0.736 119.002 119.800 -0.102 0.000 2.119 37 Q HA -0.158 4.184 4.340 0.004 0.000 0.201 37 Q C 2.054 177.791 176.000 -0.438 0.000 0.972 37 Q CA 0.830 56.477 55.803 -0.260 0.000 0.847 37 Q CB -0.202 28.338 28.738 -0.330 0.000 0.903 37 Q HN 0.439 nan 8.270 nan 0.000 0.433 38 Y N -0.039 119.860 120.300 -0.667 0.000 2.200 38 Y HA -0.279 4.273 4.550 0.004 0.000 0.290 38 Y C 1.580 177.246 175.900 -0.391 0.000 1.137 38 Y CA 1.417 59.115 58.100 -0.670 0.000 1.163 38 Y CB -0.183 37.959 38.460 -0.529 0.000 0.988 38 Y HN 0.032 nan 8.280 nan 0.000 0.518 39 Y N 0.753 121.004 120.300 -0.082 0.000 2.403 39 Y HA -0.058 4.494 4.550 0.003 0.000 0.291 39 Y C 2.672 178.463 175.900 -0.182 0.000 1.143 39 Y CA 1.497 59.509 58.100 -0.147 0.000 1.257 39 Y CB -1.130 37.322 38.460 -0.013 0.000 0.984 39 Y HN 0.438 nan 8.280 nan 0.000 0.550 40 E N 0.688 120.859 120.200 -0.048 0.000 2.435 40 E HA 0.150 4.502 4.350 0.004 0.000 0.195 40 E C 0.718 177.241 176.600 -0.129 0.000 1.029 40 E CA 0.284 56.639 56.400 -0.074 0.000 0.865 40 E CB -0.533 29.122 29.700 -0.075 0.000 0.833 40 E HN 0.383 nan 8.360 nan 0.000 0.510 41 L N 1.096 122.190 121.223 -0.215 0.000 2.416 41 L HA 0.394 4.737 4.340 0.004 0.000 0.262 41 L C 1.140 177.906 176.870 -0.174 0.000 1.093 41 L CA -0.722 53.996 54.840 -0.204 0.000 0.801 41 L CB 1.811 43.714 42.059 -0.260 0.000 1.191 41 L HN 0.314 nan 8.230 nan 0.000 0.459 42 S N -0.366 115.261 115.700 -0.122 0.000 2.624 42 S HA 0.110 4.583 4.470 0.004 0.000 0.263 42 S C 0.818 175.355 174.600 -0.105 0.000 1.287 42 S CA -0.661 57.482 58.200 -0.094 0.000 0.990 42 S CB 1.043 64.206 63.200 -0.063 0.000 0.950 42 S HN 0.572 nan 8.310 nan 0.000 0.561 43 E N 1.155 121.307 120.200 -0.079 0.000 2.118 43 E HA -0.129 4.223 4.350 0.004 0.000 0.195 43 E C 2.314 178.891 176.600 -0.039 0.000 0.992 43 E CA 1.616 57.976 56.400 -0.067 0.000 0.804 43 E CB -1.030 28.645 29.700 -0.041 0.000 0.741 43 E HN 0.804 nan 8.360 nan 0.000 0.458 44 A N 1.615 124.417 122.820 -0.030 0.000 1.930 44 A HA -0.131 4.191 4.320 0.004 0.000 0.217 44 A C 2.098 179.679 177.584 -0.006 0.000 1.175 44 A CA 0.962 52.990 52.037 -0.014 0.000 0.627 44 A CB -0.201 18.789 19.000 -0.018 0.000 0.815 44 A HN 0.004 nan 8.150 nan 0.000 0.443 45 R N 0.256 120.742 120.500 -0.024 0.000 2.115 45 R HA -0.041 4.301 4.340 0.004 0.000 0.230 45 R C 1.853 178.173 176.300 0.034 0.000 1.111 45 R CA 1.303 57.397 56.100 -0.010 0.000 0.976 45 R CB -0.533 29.742 30.300 -0.041 0.000 0.870 45 R HN 0.595 nan 8.270 nan 0.000 0.445 46 K N 0.537 120.922 120.400 -0.026 0.000 2.057 46 K HA -0.064 4.259 4.320 0.004 0.000 0.207 46 K C 1.701 178.460 176.600 0.264 0.000 1.049 46 K CA 1.192 57.491 56.287 0.019 0.000 0.931 46 K CB -0.053 32.294 32.500 -0.254 0.000 0.714 46 K HN 0.157 nan 8.250 nan 0.000 0.440 47 N N 1.157 119.954 118.700 0.161 0.000 2.188 47 N HA -0.154 4.588 4.740 0.004 0.000 0.184 47 N C 1.582 177.201 175.510 0.181 0.000 1.018 47 N CA 1.210 54.361 53.050 0.168 0.000 0.858 47 N CB -0.091 38.449 38.487 0.089 0.000 0.989 47 N HN 0.326 nan 8.380 nan 0.000 0.426 48 E N 0.088 120.376 120.200 0.146 0.000 2.047 48 E HA -0.112 4.241 4.350 0.004 0.000 0.191 48 E C 1.633 178.363 176.600 0.216 0.000 0.987 48 E CA 0.613 57.087 56.400 0.124 0.000 0.799 48 E CB -0.182 29.490 29.700 -0.047 0.000 0.752 48 E HN 0.237 nan 8.360 nan 0.000 0.449 49 F N 0.883 120.891 119.950 0.096 0.000 2.126 49 F HA -0.216 4.313 4.527 0.004 0.000 0.299 49 F C 1.968 177.860 175.800 0.153 0.000 1.096 49 F CA 1.000 59.074 58.000 0.124 0.000 1.255 49 F CB -0.078 38.996 39.000 0.125 0.000 0.997 49 F HN 0.006 nan 8.300 nan 0.000 0.479 50 L N 0.282 121.681 121.223 0.295 0.000 2.056 50 L HA -0.025 4.317 4.340 0.004 0.000 0.207 50 L C 2.556 179.520 176.870 0.157 0.000 1.078 50 L CA 1.897 56.840 54.840 0.172 0.000 0.749 50 L CB -1.358 40.867 42.059 0.276 0.000 0.901 50 L HN 0.204 nan 8.230 nan 0.000 0.433 51 A N -1.136 121.804 122.820 0.200 0.000 1.968 51 A HA 0.001 4.323 4.320 0.004 0.000 0.217 51 A C 2.322 180.019 177.584 0.188 0.000 1.169 51 A CA 1.295 53.466 52.037 0.223 0.000 0.638 51 A CB -1.209 17.916 19.000 0.207 0.000 0.812 51 A HN 0.455 nan 8.150 nan 0.000 0.446 52 G N -0.671 108.219 108.800 0.150 0.000 2.408 52 G HA2 -0.164 3.799 3.960 0.004 0.000 0.217 52 G HA3 -0.164 3.799 3.960 0.004 0.000 0.217 52 G C 1.699 176.563 174.900 -0.061 0.000 1.150 52 G CA 0.540 45.665 45.100 0.040 0.000 0.776 52 G HN 0.358 nan 8.290 nan 0.000 0.542 53 R N -0.296 120.109 120.500 -0.157 0.000 2.075 53 R HA 0.052 4.395 4.340 0.004 0.000 0.232 53 R C 2.216 178.483 176.300 -0.055 0.000 1.126 53 R CA 0.652 56.632 56.100 -0.200 0.000 0.963 53 R CB -1.155 28.925 30.300 -0.366 0.000 0.858 53 R HN 0.483 nan 8.270 nan 0.000 0.435 54 F N 1.469 121.374 119.950 -0.074 0.000 2.134 54 F HA -0.164 4.365 4.527 0.004 0.000 0.299 54 F C 2.231 178.074 175.800 0.073 0.000 1.097 54 F CA 1.463 59.472 58.000 0.015 0.000 1.264 54 F CB -0.193 38.859 39.000 0.087 0.000 1.001 54 F HN 0.039 nan 8.300 nan 0.000 0.479 55 A N 0.584 123.448 122.820 0.074 0.000 1.858 55 A HA -0.101 4.222 4.320 0.004 0.000 0.216 55 A C 2.419 179.964 177.584 -0.064 0.000 1.190 55 A CA 1.883 53.919 52.037 -0.002 0.000 0.617 55 A CB -1.660 17.365 19.000 0.041 0.000 0.827 55 A HN 0.505 nan 8.150 nan 0.000 0.443 56 A N -0.223 122.566 122.820 -0.052 0.000 1.917 56 A HA -0.222 4.100 4.320 0.004 0.000 0.219 56 A C 2.119 179.690 177.584 -0.021 0.000 1.182 56 A CA 2.002 54.017 52.037 -0.036 0.000 0.633 56 A CB -0.467 18.498 19.000 -0.059 0.000 0.819 56 A HN 0.571 nan 8.150 nan 0.000 0.448 57 K N -0.821 119.540 120.400 -0.066 0.000 2.167 57 K HA -0.052 4.271 4.320 0.004 0.000 0.203 57 K C 1.832 178.397 176.600 -0.058 0.000 1.052 57 K CA 0.986 57.252 56.287 -0.036 0.000 0.956 57 K CB -0.052 32.464 32.500 0.027 0.000 0.735 57 K HN 0.428 nan 8.250 nan 0.000 0.451 58 E N 0.876 120.957 120.200 -0.198 0.000 2.072 58 E HA -0.108 4.244 4.350 0.004 0.000 0.190 58 E C 2.072 178.624 176.600 -0.080 0.000 0.982 58 E CA 0.928 57.198 56.400 -0.218 0.000 0.803 58 E CB -0.079 29.410 29.700 -0.352 0.000 0.755 58 E HN 0.257 nan 8.360 nan 0.000 0.453 59 A N 0.988 123.784 122.820 -0.040 0.000 1.877 59 A HA -0.180 4.142 4.320 0.004 0.000 0.216 59 A C 2.088 179.692 177.584 0.034 0.000 1.186 59 A CA 1.284 53.322 52.037 0.001 0.000 0.620 59 A CB -0.863 18.146 19.000 0.016 0.000 0.822 59 A HN 0.292 nan 8.150 nan 0.000 0.443 60 F N 2.036 121.952 119.950 -0.058 0.000 2.102 60 F HA -0.219 4.310 4.527 0.004 0.000 0.298 60 F C 2.754 178.545 175.800 -0.014 0.000 1.105 60 F CA 2.217 60.197 58.000 -0.035 0.000 1.239 60 F CB -0.326 38.629 39.000 -0.075 0.000 0.991 60 F HN 0.318 nan 8.300 nan 0.000 0.474 61 S N -0.209 115.538 115.700 0.079 0.000 2.419 61 S HA -0.212 4.260 4.470 0.004 0.000 0.233 61 S C 1.969 176.540 174.600 -0.049 0.000 1.016 61 S CA 1.216 59.413 58.200 -0.005 0.000 0.974 61 S CB -0.676 62.494 63.200 -0.050 0.000 0.786 61 S HN 0.511 nan 8.310 nan 0.000 0.492 62 K N 1.424 121.787 120.400 -0.061 0.000 2.025 62 K HA 0.102 4.425 4.320 0.004 0.000 0.207 62 K C 2.601 179.152 176.600 -0.081 0.000 1.049 62 K CA 1.186 57.440 56.287 -0.055 0.000 0.933 62 K CB -0.530 31.947 32.500 -0.040 0.000 0.714 62 K HN 0.492 nan 8.250 nan 0.000 0.438 63 A N 0.749 123.494 122.820 -0.124 0.000 1.930 63 A HA -0.151 4.171 4.320 0.004 0.000 0.217 63 A C 1.899 179.378 177.584 -0.177 0.000 1.175 63 A CA 1.022 52.977 52.037 -0.138 0.000 0.627 63 A CB -0.640 18.269 19.000 -0.151 0.000 0.815 63 A HN 0.327 nan 8.150 nan 0.000 0.443 64 F N 0.673 120.342 119.950 -0.469 0.000 2.408 64 F HA 0.153 4.682 4.527 0.004 0.000 0.300 64 F C 1.826 177.489 175.800 -0.229 0.000 1.090 64 F CA 1.044 58.789 58.000 -0.426 0.000 1.427 64 F CB -0.245 38.444 39.000 -0.518 0.000 1.070 64 F HN 0.405 nan 8.300 nan 0.000 0.549 65 G N -0.428 108.305 108.800 -0.111 0.000 2.168 65 G HA2 -0.407 3.555 3.960 0.004 0.000 0.263 65 G HA3 -0.407 3.555 3.960 0.004 0.000 0.263 65 G C 1.032 175.888 174.900 -0.074 0.000 0.977 65 G CA 1.004 46.034 45.100 -0.117 0.000 0.659 65 G HN 0.617 nan 8.290 nan 0.000 0.533 66 T N -2.643 111.921 114.554 0.018 0.000 2.971 66 T HA 0.534 4.887 4.350 0.004 0.000 0.252 66 T C 1.932 176.652 174.700 0.034 0.000 1.022 66 T CA 1.324 63.451 62.100 0.045 0.000 0.980 66 T CB 0.894 69.853 68.868 0.152 0.000 1.044 66 T HN 2.304 nan 8.240 nan 0.000 0.501 67 G N 2.042 110.856 108.800 0.023 0.000 2.796 67 G HA2 -0.078 3.884 3.960 0.004 0.000 0.226 67 G HA3 -0.078 3.884 3.960 0.004 0.000 0.226 67 G C -0.639 174.217 174.900 -0.072 0.000 1.381 67 G CA -0.461 44.622 45.100 -0.029 0.000 0.867 67 G HN 0.462 nan 8.290 nan 0.000 0.552 68 I N 2.305 122.784 120.570 -0.152 0.000 2.371 68 I HA 0.611 4.783 4.170 0.004 0.000 0.290 68 I C 1.313 177.347 176.117 -0.139 0.000 1.028 68 I CA 1.464 62.608 61.300 -0.260 0.000 1.345 68 I CB -0.034 37.627 38.000 -0.565 0.000 1.407 68 I HN 1.599 nan 8.210 nan 0.000 0.501 69 G N 6.379 115.111 108.800 -0.114 0.000 2.566 69 G HA2 0.056 4.018 3.960 0.004 0.000 0.138 69 G HA3 0.056 4.018 3.960 0.004 0.000 0.138 69 G C 0.615 175.496 174.900 -0.032 0.000 1.133 69 G CA -0.388 44.683 45.100 -0.048 0.000 1.037 69 G HN 0.442 nan 8.290 nan 0.000 0.491 70 R N 0.282 120.777 120.500 -0.008 0.000 2.083 70 R HA -0.085 4.258 4.340 0.004 0.000 0.237 70 R C 2.522 178.828 176.300 0.009 0.000 1.137 70 R CA 2.445 58.545 56.100 0.001 0.000 0.951 70 R CB -0.341 29.963 30.300 0.007 0.000 0.851 70 R HN 0.607 nan 8.270 nan 0.000 0.434 71 Q N -0.671 119.147 119.800 0.030 0.000 2.378 71 Q HA 0.016 4.358 4.340 0.004 0.000 0.205 71 Q C -0.267 175.764 176.000 0.051 0.000 0.954 71 Q CA 0.385 56.235 55.803 0.078 0.000 0.901 71 Q CB 0.418 29.244 28.738 0.145 0.000 0.981 71 Q HN 0.098 nan 8.270 nan 0.000 0.483 72 L N -0.101 121.109 121.223 -0.023 0.000 2.580 72 L HA 0.372 4.714 4.340 0.004 0.000 0.266 72 L C -1.261 175.505 176.870 -0.174 0.000 0.955 72 L CA -0.307 54.457 54.840 -0.126 0.000 0.886 72 L CB 2.267 44.223 42.059 -0.173 0.000 1.263 72 L HN -0.156 nan 8.230 nan 0.000 0.406 73 S N 3.108 118.709 115.700 -0.166 0.000 2.638 73 S HA 0.504 4.977 4.470 0.004 0.000 0.298 73 S C 1.054 175.539 174.600 -0.192 0.000 1.111 73 S CA -0.354 57.747 58.200 -0.164 0.000 1.027 73 S CB 0.661 63.826 63.200 -0.058 0.000 1.064 73 S HN 0.475 nan 8.310 nan 0.000 0.525 74 F N 1.633 121.535 119.950 -0.081 0.000 2.192 74 F HA -0.078 4.451 4.527 0.004 0.000 0.301 74 F C 2.583 178.301 175.800 -0.136 0.000 1.079 74 F CA 1.212 59.144 58.000 -0.114 0.000 1.303 74 F CB -0.172 38.765 39.000 -0.105 0.000 1.024 74 F HN 0.546 nan 8.300 nan 0.000 0.494 75 Q N -0.197 119.645 119.800 0.070 0.000 2.436 75 Q HA -0.101 4.241 4.340 0.004 0.000 0.209 75 Q C 1.050 177.013 176.000 -0.061 0.000 0.965 75 Q CA 0.856 56.658 55.803 -0.002 0.000 0.910 75 Q CB -0.403 28.337 28.738 0.003 0.000 0.980 75 Q HN 0.480 nan 8.270 nan 0.000 0.491 76 D N -0.096 120.243 120.400 -0.103 0.000 2.350 76 D HA 0.117 4.759 4.640 0.004 0.000 0.213 76 D C 0.256 176.418 176.300 -0.229 0.000 1.031 76 D CA 0.239 54.150 54.000 -0.148 0.000 0.861 76 D CB 0.794 41.494 40.800 -0.167 0.000 0.926 76 D HN 0.240 nan 8.370 nan 0.000 0.520 77 I N 0.859 121.281 120.570 -0.247 0.000 2.406 77 I HA 0.262 4.434 4.170 0.004 0.000 0.290 77 I C -0.096 175.864 176.117 -0.262 0.000 0.999 77 I CA -0.665 60.411 61.300 -0.374 0.000 1.124 77 I CB 2.332 40.047 38.000 -0.476 0.000 1.289 77 I HN -0.306 nan 8.210 nan 0.000 0.441 78 E N 6.059 126.100 120.200 -0.265 0.000 2.234 78 E HA 0.541 4.894 4.350 0.004 0.000 0.266 78 E C -1.526 174.929 176.600 -0.242 0.000 0.877 78 E CA -0.822 55.455 56.400 -0.205 0.000 0.758 78 E CB 1.938 31.546 29.700 -0.153 0.000 1.170 78 E HN 0.406 nan 8.360 nan 0.000 0.415 79 I N 3.937 124.372 120.570 -0.224 0.000 2.353 79 I HA 0.366 4.538 4.170 0.004 0.000 0.293 79 I C 0.245 176.184 176.117 -0.296 0.000 0.992 79 I CA -0.052 61.096 61.300 -0.253 0.000 1.268 79 I CB 1.204 39.089 38.000 -0.193 0.000 1.387 79 I HN 0.464 nan 8.210 nan 0.000 0.478 80 R N 4.574 124.752 120.500 -0.535 0.000 2.888 80 R HA 0.663 5.005 4.340 0.004 0.000 0.266 80 R C -0.851 175.157 176.300 -0.487 0.000 1.020 80 R CA -1.208 54.555 56.100 -0.562 0.000 0.963 80 R CB 2.150 31.943 30.300 -0.845 0.000 1.197 80 R HN 0.399 nan 8.270 nan 0.000 0.481 81 K N 1.290 121.606 120.400 -0.140 0.000 2.292 81 K HA 0.168 4.491 4.320 0.004 0.000 0.257 81 K C -0.878 175.870 176.600 0.247 0.000 0.940 81 K CA -0.755 55.583 56.287 0.084 0.000 0.811 81 K CB 1.562 34.108 32.500 0.078 0.000 1.120 81 K HN 0.593 nan 8.250 nan 0.000 0.428 82 D N 1.334 121.926 120.400 0.320 0.000 2.440 82 D HA 0.019 4.661 4.640 0.004 0.000 0.269 82 D C 1.392 177.768 176.300 0.127 0.000 1.249 82 D CA -0.095 54.042 54.000 0.229 0.000 1.055 82 D CB 0.102 40.978 40.800 0.126 0.000 1.104 82 D HN 0.456 nan 8.370 nan 0.000 0.561 83 Q N -0.311 119.540 119.800 0.085 0.000 2.152 83 Q HA -0.236 4.106 4.340 0.004 0.000 0.206 83 Q C 1.720 177.753 176.000 0.056 0.000 0.985 83 Q CA 2.335 58.175 55.803 0.060 0.000 0.863 83 Q CB -1.546 27.217 28.738 0.041 0.000 0.904 83 Q HN 0.713 nan 8.270 nan 0.000 0.422 84 N N -0.978 117.757 118.700 0.058 0.000 2.449 84 N HA 0.347 5.089 4.740 0.004 0.000 0.191 84 N C 1.024 176.573 175.510 0.064 0.000 1.161 84 N CA 0.218 53.300 53.050 0.053 0.000 0.863 84 N CB 0.408 38.923 38.487 0.046 0.000 0.980 84 N HN 0.685 nan 8.380 nan 0.000 0.458 85 G N 1.335 110.183 108.800 0.080 0.000 2.162 85 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 85 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 85 G C 0.177 175.136 174.900 0.099 0.000 0.976 85 G CA 0.089 45.241 45.100 0.085 0.000 0.655 85 G HN 0.265 nan 8.290 nan 0.000 0.533 86 K N 1.895 122.363 120.400 0.113 0.000 2.349 86 K HA 0.494 4.817 4.320 0.004 0.000 0.288 86 K C -1.967 174.752 176.600 0.198 0.000 1.058 86 K CA -2.230 54.135 56.287 0.131 0.000 0.953 86 K CB 0.851 33.419 32.500 0.114 0.000 0.997 86 K HN 0.162 nan 8.250 nan 0.000 0.477 87 P HA 0.164 nan 4.420 nan 0.000 0.285 87 P C -1.447 175.991 177.300 0.231 0.000 1.259 87 P CA -0.217 62.960 63.100 0.127 0.000 0.794 87 P CB 0.266 31.997 31.700 0.053 0.000 0.940 88 Y N 0.408 120.722 120.300 0.024 0.000 2.609 88 Y HA 0.764 5.316 4.550 0.003 0.000 0.342 88 Y C -1.006 174.883 175.900 -0.018 0.000 1.058 88 Y CA -1.663 56.447 58.100 0.017 0.000 1.055 88 Y CB 1.193 39.666 38.460 0.021 0.000 1.292 88 Y HN 0.093 nan 8.280 nan 0.000 0.476 89 I N 3.553 124.187 120.570 0.107 0.000 2.404 89 I HA 0.328 4.501 4.170 0.004 0.000 0.293 89 I C -1.005 175.101 176.117 -0.019 0.000 0.992 89 I CA -0.865 60.391 61.300 -0.073 0.000 1.149 89 I CB 1.484 39.407 38.000 -0.128 0.000 1.315 89 I HN 0.467 nan 8.210 nan 0.000 0.446 90 I N 5.857 126.364 120.570 -0.105 0.000 2.378 90 I HA 0.289 4.461 4.170 0.004 0.000 0.291 90 I C -0.419 175.590 176.117 -0.180 0.000 0.992 90 I CA -0.636 60.630 61.300 -0.056 0.000 1.154 90 I CB 1.345 39.336 38.000 -0.016 0.000 1.315 90 I HN 0.546 nan 8.210 nan 0.000 0.448 91 C N 5.660 124.859 119.300 -0.169 0.000 2.482 91 C HA 0.449 4.911 4.460 0.004 0.000 0.317 91 C C 1.664 176.589 174.990 -0.109 0.000 1.197 91 C CA -0.137 58.735 59.018 -0.242 0.000 1.432 91 C CB 0.926 28.445 27.740 -0.370 0.000 2.062 91 C HN 0.999 nan 8.230 nan 0.000 0.471 92 T N 1.179 115.666 114.554 -0.113 0.000 3.035 92 T HA -0.009 4.344 4.350 0.004 0.000 0.268 92 T C 1.173 175.856 174.700 -0.028 0.000 1.109 92 T CA 1.098 63.164 62.100 -0.058 0.000 1.119 92 T CB -0.126 68.706 68.868 -0.061 0.000 0.900 92 T HN 0.759 nan 8.240 nan 0.000 0.503 93 K N 0.114 120.486 120.400 -0.047 0.000 2.353 93 K HA 0.333 4.655 4.320 0.004 0.000 0.195 93 K C 0.169 176.871 176.600 0.170 0.000 1.031 93 K CA -0.236 56.065 56.287 0.023 0.000 1.079 93 K CB 0.206 32.663 32.500 -0.071 0.000 0.857 93 K HN 0.339 nan 8.250 nan 0.000 0.535 94 L N 1.604 122.925 121.223 0.163 0.000 2.281 94 L HA 0.209 4.551 4.340 0.004 0.000 0.285 94 L C -0.371 176.598 176.870 0.165 0.000 1.074 94 L CA 0.021 55.036 54.840 0.292 0.000 0.817 94 L CB 1.381 43.635 42.059 0.325 0.000 1.168 94 L HN -0.140 nan 8.230 nan 0.000 0.434 95 S N 4.712 120.494 115.700 0.137 0.000 2.473 95 S HA 0.396 4.869 4.470 0.004 0.000 0.307 95 S C -0.552 174.082 174.600 0.056 0.000 1.094 95 S CA -0.489 57.755 58.200 0.073 0.000 1.070 95 S CB 0.719 63.946 63.200 0.044 0.000 1.019 95 S HN 0.676 nan 8.310 nan 0.000 0.480 96 Q N 0.855 120.691 119.800 0.059 0.000 2.437 96 Q HA -0.225 4.117 4.340 0.004 0.000 0.354 96 Q C -0.254 175.814 176.000 0.114 0.000 1.402 96 Q CA 1.234 57.078 55.803 0.068 0.000 1.020 96 Q CB -1.967 26.802 28.738 0.052 0.000 1.220 96 Q HN 0.945 nan 8.270 nan 0.000 0.368 97 A N -0.898 121.999 122.820 0.128 0.000 2.612 97 A HA 0.873 5.195 4.320 0.004 0.000 0.293 97 A C -1.298 176.356 177.584 0.117 0.000 1.075 97 A CA -0.084 52.072 52.037 0.198 0.000 0.680 97 A CB 1.579 20.752 19.000 0.289 0.000 1.279 97 A HN 0.595 nan 8.150 nan 0.000 0.411 98 A N 0.299 123.161 122.820 0.070 0.000 2.324 98 A HA 0.734 5.056 4.320 0.004 0.000 0.330 98 A C -0.526 176.985 177.584 -0.120 0.000 1.165 98 A CA -0.451 51.552 52.037 -0.057 0.000 0.813 98 A CB 0.805 19.736 19.000 -0.115 0.000 1.197 98 A HN 1.645 nan 8.150 nan 0.000 0.484 99 V N 2.894 122.703 119.914 -0.175 0.000 2.555 99 V HA 0.477 4.599 4.120 0.004 0.000 0.302 99 V C -0.554 175.367 176.094 -0.287 0.000 1.038 99 V CA -0.720 61.522 62.300 -0.097 0.000 0.887 99 V CB 1.421 33.334 31.823 0.149 0.000 0.991 99 V HN 0.900 nan 8.190 nan 0.000 0.434 100 H N 2.169 121.311 119.070 0.120 0.000 2.495 100 H HA 0.801 5.359 4.556 0.004 0.000 0.348 100 H C -0.849 174.539 175.328 0.101 0.000 1.113 100 H CA -0.469 55.636 56.048 0.095 0.000 1.195 100 H CB 2.519 32.316 29.762 0.059 0.000 1.521 100 H HN 0.529 nan 8.280 nan 0.000 0.509 101 V N 1.578 121.623 119.914 0.219 0.000 3.007 101 V HA 0.563 4.686 4.120 0.004 0.000 0.311 101 V C -0.957 175.201 176.094 0.107 0.000 1.120 101 V CA -0.394 61.992 62.300 0.145 0.000 0.980 101 V CB 2.500 34.394 31.823 0.118 0.000 1.033 101 V HN 0.780 nan 8.190 nan 0.000 0.429 102 S N 5.021 120.762 115.700 0.069 0.000 2.572 102 S HA 0.745 5.217 4.470 0.004 0.000 0.274 102 S C -1.356 173.255 174.600 0.018 0.000 1.150 102 S CA -0.494 57.735 58.200 0.047 0.000 0.944 102 S CB 1.139 64.361 63.200 0.038 0.000 1.071 102 S HN 0.612 nan 8.310 nan 0.000 0.479 103 I N 2.939 123.517 120.570 0.014 0.000 2.509 103 I HA 0.556 4.728 4.170 0.004 0.000 0.293 103 I C 0.101 176.201 176.117 -0.029 0.000 1.020 103 I CA -0.440 60.841 61.300 -0.032 0.000 1.088 103 I CB 2.403 40.389 38.000 -0.025 0.000 1.267 103 I HN 0.530 nan 8.210 nan 0.000 0.430 104 T N 3.746 118.227 114.554 -0.121 0.000 2.896 104 T HA 0.504 4.857 4.350 0.004 0.000 0.297 104 T C -1.368 173.210 174.700 -0.203 0.000 1.108 104 T CA -0.490 61.576 62.100 -0.056 0.000 1.004 104 T CB 1.216 70.083 68.868 -0.001 0.000 1.159 104 T HN 0.493 nan 8.240 nan 0.000 0.499 105 H N 1.426 120.537 119.070 0.069 0.000 2.679 105 H HA 0.491 5.049 4.556 0.004 0.000 0.360 105 H C -0.026 175.353 175.328 0.085 0.000 1.105 105 H CA -0.492 55.606 56.048 0.082 0.000 1.196 105 H CB 2.114 31.916 29.762 0.068 0.000 1.636 105 H HN 0.828 nan 8.280 nan 0.000 0.531 106 T N -0.684 114.009 114.554 0.231 0.000 2.919 106 T HA 0.223 4.576 4.350 0.004 0.000 0.282 106 T C 1.273 176.041 174.700 0.113 0.000 1.020 106 T CA -0.980 61.220 62.100 0.167 0.000 0.994 106 T CB 1.636 70.621 68.868 0.195 0.000 1.180 106 T HN 0.213 nan 8.240 nan 0.000 0.566 107 K N 0.631 121.063 120.400 0.053 0.000 2.103 107 K HA -0.051 4.271 4.320 0.004 0.000 0.207 107 K C 1.791 178.357 176.600 -0.057 0.000 1.048 107 K CA 1.593 57.882 56.287 0.004 0.000 0.930 107 K CB -0.366 32.129 32.500 -0.009 0.000 0.716 107 K HN 0.768 nan 8.250 nan 0.000 0.444 108 E N -1.540 118.564 120.200 -0.160 0.000 2.460 108 E HA 0.078 4.430 4.350 0.004 0.000 0.200 108 E C -0.462 175.805 176.600 -0.555 0.000 1.011 108 E CA 0.013 56.165 56.400 -0.413 0.000 0.912 108 E CB 0.418 29.725 29.700 -0.656 0.000 0.953 108 E HN 0.143 nan 8.360 nan 0.000 0.494 109 Y N -0.386 119.958 120.300 0.073 0.000 2.576 109 Y HA 0.630 5.182 4.550 0.004 0.000 0.346 109 Y C -0.433 175.513 175.900 0.075 0.000 1.018 109 Y CA -1.563 56.577 58.100 0.067 0.000 1.050 109 Y CB 1.666 40.149 38.460 0.038 0.000 1.280 109 Y HN -0.226 nan 8.280 nan 0.000 0.474 110 A N 1.273 124.229 122.820 0.227 0.000 2.318 110 A HA 0.921 5.244 4.320 0.004 0.000 0.317 110 A C -1.046 176.530 177.584 -0.013 0.000 1.159 110 A CA -0.392 51.635 52.037 -0.018 0.000 0.799 110 A CB 0.433 19.461 19.000 0.045 0.000 1.194 110 A HN 0.904 nan 8.150 nan 0.000 0.479 111 A N 1.396 124.147 122.820 -0.114 0.000 2.414 111 A HA 0.941 5.263 4.320 0.004 0.000 0.306 111 A C -0.271 177.263 177.584 -0.084 0.000 1.054 111 A CA 0.032 52.030 52.037 -0.064 0.000 0.724 111 A CB 1.511 20.478 19.000 -0.054 0.000 1.267 111 A HN 2.397 nan 8.150 nan 0.000 0.418 112 A N 1.383 124.176 122.820 -0.045 0.000 2.515 112 A HA 0.785 5.107 4.320 0.004 0.000 0.298 112 A C -0.859 176.720 177.584 -0.007 0.000 1.059 112 A CA -0.483 51.536 52.037 -0.030 0.000 0.698 112 A CB 1.381 20.365 19.000 -0.027 0.000 1.289 112 A HN 1.293 nan 8.150 nan 0.000 0.404 113 Q N 0.586 120.393 119.800 0.010 0.000 2.372 113 Q HA 0.806 5.149 4.340 0.004 0.000 0.273 113 Q C -1.863 174.169 176.000 0.053 0.000 1.078 113 Q CA -0.867 54.949 55.803 0.021 0.000 0.806 113 Q CB 2.317 31.064 28.738 0.014 0.000 1.332 113 Q HN 0.490 nan 8.270 nan 0.000 0.435 114 V N 2.048 121.998 119.914 0.060 0.000 2.709 114 V HA 0.526 4.649 4.120 0.004 0.000 0.308 114 V C -0.889 175.255 176.094 0.083 0.000 1.062 114 V CA -0.729 61.630 62.300 0.098 0.000 0.901 114 V CB 2.183 34.081 31.823 0.124 0.000 1.003 114 V HN 0.726 nan 8.190 nan 0.000 0.425 115 V N 5.676 125.668 119.914 0.130 0.000 2.487 115 V HA 0.545 4.668 4.120 0.004 0.000 0.298 115 V C -0.444 175.721 176.094 0.118 0.000 1.028 115 V CA -0.404 61.968 62.300 0.119 0.000 0.860 115 V CB 1.919 33.835 31.823 0.156 0.000 0.991 115 V HN 0.684 nan 8.190 nan 0.000 0.427 116 I N 4.642 125.261 120.570 0.083 0.000 2.355 116 I HA 0.484 4.657 4.170 0.004 0.000 0.288 116 I C 0.088 176.294 176.117 0.148 0.000 0.999 116 I CA -0.220 61.149 61.300 0.115 0.000 1.163 116 I CB 1.436 39.487 38.000 0.084 0.000 1.316 116 I HN 0.656 nan 8.210 nan 0.000 0.454 117 E N 4.258 124.500 120.200 0.070 0.000 2.299 117 E HA 0.648 5.000 4.350 0.004 0.000 0.260 117 E C -0.024 176.396 176.600 -0.300 0.000 0.944 117 E CA -0.972 55.317 56.400 -0.185 0.000 0.815 117 E CB 1.245 30.895 29.700 -0.084 0.000 1.252 117 E HN 0.585 nan 8.360 nan 0.000 0.418 118 R N 1.200 121.254 120.500 -0.743 0.000 2.543 118 R HA 0.215 4.557 4.340 0.004 0.000 0.277 118 R C 0.299 176.552 176.300 -0.079 0.000 1.074 118 R CA -0.083 55.782 56.100 -0.392 0.000 1.076 118 R CB -0.634 29.422 30.300 -0.407 0.000 0.993 118 R HN 0.474 nan 8.270 nan 0.000 0.459 119 L N 0.000 121.247 121.223 0.039 0.000 2.949 119 L HA 0.000 4.342 4.340 0.004 0.000 0.249 119 L CA 0.000 54.858 54.840 0.031 0.000 0.813 119 L CB 0.000 42.089 42.059 0.050 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502