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 3dmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHHALIEAA KAAREKAYAP YSNFKVGAAL VTNDGKVFHG CNVENASYGL DATA SEQUENCE CNCAERTALF SALAAGYRPG EFAAIAVVGE THGPIAPCGA CRQVMIELGK DATA SEQUENCE PTLEVVLTNM QGDVRVTSAG DLLPDAF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N -0.073 114.496 114.554 0.024 0.000 2.868 2 T HA 0.344 4.705 4.350 0.018 0.000 0.292 2 T C 1.027 175.755 174.700 0.047 0.000 1.028 2 T CA -0.260 61.885 62.100 0.075 0.000 1.059 2 T CB 0.704 69.647 68.868 0.125 0.000 0.991 2 T HN 0.775 nan 8.240 nan 0.000 0.531 3 H N 0.074 119.173 119.070 0.049 0.000 2.387 3 H HA -0.154 4.412 4.556 0.017 0.000 0.299 3 H C 2.110 177.466 175.328 0.046 0.000 1.099 3 H CA 2.141 58.212 56.048 0.037 0.000 1.315 3 H CB -0.248 29.535 29.762 0.034 0.000 1.380 3 H HN 0.821 nan 8.280 nan 0.000 0.513 4 H N 1.012 120.151 119.070 0.115 0.000 2.319 4 H HA -0.117 4.450 4.556 0.018 0.000 0.299 4 H C 2.221 177.563 175.328 0.024 0.000 1.092 4 H CA 1.461 57.541 56.048 0.052 0.000 1.302 4 H CB 0.123 29.907 29.762 0.037 0.000 1.373 4 H HN 0.353 nan 8.280 nan 0.000 0.497 5 A N 1.716 124.560 122.820 0.040 0.000 1.902 5 A HA -0.113 4.218 4.320 0.018 0.000 0.217 5 A C 2.776 180.317 177.584 -0.072 0.000 1.181 5 A CA 1.151 53.172 52.037 -0.026 0.000 0.623 5 A CB -0.848 18.171 19.000 0.032 0.000 0.818 5 A HN 0.482 nan 8.150 nan 0.000 0.443 6 L N -0.452 120.735 121.223 -0.059 0.000 2.056 6 L HA -0.143 4.208 4.340 0.018 0.000 0.207 6 L C 2.433 179.248 176.870 -0.092 0.000 1.078 6 L CA 1.640 56.438 54.840 -0.070 0.000 0.749 6 L CB -0.420 41.589 42.059 -0.085 0.000 0.901 6 L HN 0.434 nan 8.230 nan 0.000 0.433 7 I N -0.387 120.124 120.570 -0.098 0.000 2.226 7 I HA -0.282 3.898 4.170 0.018 0.000 0.245 7 I C 2.484 178.499 176.117 -0.170 0.000 1.100 7 I CA 0.991 62.219 61.300 -0.120 0.000 1.374 7 I CB -0.265 37.675 38.000 -0.099 0.000 1.057 7 I HN 0.254 nan 8.210 nan 0.000 0.413 8 E N 0.921 120.983 120.200 -0.230 0.000 2.110 8 E HA -0.174 4.186 4.350 0.018 0.000 0.193 8 E C 2.336 178.848 176.600 -0.146 0.000 0.988 8 E CA 1.385 57.660 56.400 -0.208 0.000 0.804 8 E CB -0.314 29.240 29.700 -0.242 0.000 0.745 8 E HN 0.497 nan 8.360 nan 0.000 0.458 9 A N 1.377 124.122 122.820 -0.126 0.000 1.933 9 A HA -0.092 4.239 4.320 0.018 0.000 0.218 9 A C 2.403 179.785 177.584 -0.338 0.000 1.175 9 A CA 2.019 53.974 52.037 -0.136 0.000 0.628 9 A CB -0.515 18.474 19.000 -0.018 0.000 0.814 9 A HN 0.264 nan 8.150 nan 0.000 0.444 10 A N -0.265 122.410 122.820 -0.241 0.000 1.930 10 A HA -0.127 4.204 4.320 0.018 0.000 0.217 10 A C 2.100 179.550 177.584 -0.223 0.000 1.175 10 A CA 1.716 53.610 52.037 -0.239 0.000 0.627 10 A CB -0.374 18.534 19.000 -0.154 0.000 0.815 10 A HN 0.545 nan 8.150 nan 0.000 0.443 11 K N -0.256 120.035 120.400 -0.181 0.000 2.057 11 K HA -0.042 4.289 4.320 0.018 0.000 0.207 11 K C 2.323 178.836 176.600 -0.144 0.000 1.049 11 K CA 1.075 57.273 56.287 -0.147 0.000 0.931 11 K CB -0.319 32.110 32.500 -0.119 0.000 0.714 11 K HN 0.430 nan 8.250 nan 0.000 0.440 12 A N 1.626 124.351 122.820 -0.158 0.000 1.902 12 A HA -0.146 4.184 4.320 0.018 0.000 0.217 12 A C 2.390 179.887 177.584 -0.146 0.000 1.181 12 A CA 1.906 53.878 52.037 -0.108 0.000 0.623 12 A CB -0.737 18.248 19.000 -0.025 0.000 0.818 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 A N -0.238 122.355 122.820 -0.377 0.000 1.908 13 A HA -0.206 4.125 4.320 0.018 0.000 0.218 13 A C 2.241 179.749 177.584 -0.126 0.000 1.181 13 A CA 1.866 53.723 52.037 -0.299 0.000 0.627 13 A CB -0.549 18.177 19.000 -0.456 0.000 0.818 13 A HN 0.575 nan 8.150 nan 0.000 0.445 14 R N -0.365 120.048 120.500 -0.145 0.000 2.105 14 R HA -0.170 4.181 4.340 0.018 0.000 0.239 14 R C 1.652 177.900 176.300 -0.086 0.000 1.135 14 R CA 1.633 57.661 56.100 -0.120 0.000 0.967 14 R CB -0.214 29.999 30.300 -0.146 0.000 0.861 14 R HN 0.464 nan 8.270 nan 0.000 0.442 15 E N 0.616 120.775 120.200 -0.068 0.000 2.265 15 E HA -0.165 4.196 4.350 0.018 0.000 0.196 15 E C 1.152 177.744 176.600 -0.014 0.000 0.996 15 E CA 1.143 57.518 56.400 -0.041 0.000 0.832 15 E CB 0.083 29.766 29.700 -0.029 0.000 0.756 15 E HN 0.423 nan 8.360 nan 0.000 0.491 16 K N 0.339 120.740 120.400 0.001 0.000 2.417 16 K HA 0.220 4.551 4.320 0.018 0.000 0.196 16 K C 0.535 177.162 176.600 0.045 0.000 1.023 16 K CA -0.125 56.180 56.287 0.030 0.000 1.122 16 K CB 0.671 33.202 32.500 0.051 0.000 0.850 16 K HN -0.053 nan 8.250 nan 0.000 0.521 17 A N 1.154 123.987 122.820 0.021 0.000 2.520 17 A HA -0.046 4.285 4.320 0.018 0.000 0.235 17 A C -0.792 176.854 177.584 0.103 0.000 1.065 17 A CA 0.293 52.353 52.037 0.038 0.000 0.764 17 A CB -0.108 18.876 19.000 -0.027 0.000 1.002 17 A HN 0.361 nan 8.150 nan 0.000 0.502 18 Y N 1.776 122.073 120.300 -0.006 0.000 2.587 18 Y HA 0.500 5.061 4.550 0.018 0.000 0.328 18 Y C 0.247 176.150 175.900 0.006 0.000 0.980 18 Y CA -0.456 57.642 58.100 -0.002 0.000 1.272 18 Y CB 0.663 39.134 38.460 0.018 0.000 1.094 18 Y HN 0.722 nan 8.280 nan 0.000 0.503 19 A N 8.137 130.750 122.820 -0.345 0.000 3.308 19 A HA 0.383 4.714 4.320 0.018 0.000 0.275 19 A C -2.340 175.026 177.584 -0.363 0.000 0.950 19 A CA -0.937 50.926 52.037 -0.289 0.000 0.987 19 A CB 0.101 19.037 19.000 -0.108 0.000 1.146 19 A HN 0.552 nan 8.150 nan 0.000 0.488 20 P HA -0.088 nan 4.420 nan 0.000 0.233 20 P C 0.568 177.535 177.300 -0.555 0.000 1.167 20 P CA 1.097 63.833 63.100 -0.607 0.000 0.770 20 P CB -0.026 31.196 31.700 -0.797 0.000 0.837 21 Y N 0.917 121.109 120.300 -0.181 0.000 2.262 21 Y HA -0.037 4.524 4.550 0.018 0.000 0.295 21 Y C 2.894 178.739 175.900 -0.092 0.000 1.121 21 Y CA 1.441 59.479 58.100 -0.102 0.000 1.144 21 Y CB -0.808 37.557 38.460 -0.158 0.000 1.043 21 Y HN 0.025 nan 8.280 nan 0.000 0.528 22 S N -1.054 114.649 115.700 0.004 0.000 2.478 22 S HA -0.030 4.451 4.470 0.018 0.000 0.222 22 S C 0.709 175.340 174.600 0.052 0.000 1.008 22 S CA 0.295 58.503 58.200 0.015 0.000 0.928 22 S CB -0.367 62.841 63.200 0.014 0.000 0.781 22 S HN 0.475 nan 8.310 nan 0.000 0.518 23 N N 0.379 119.083 118.700 0.006 0.000 2.714 23 N HA -0.187 4.564 4.740 0.018 0.000 0.250 23 N C -0.924 174.646 175.510 0.099 0.000 1.117 23 N CA 0.959 54.015 53.050 0.010 0.000 0.719 23 N CB -1.707 36.785 38.487 0.009 0.000 1.081 23 N HN 0.614 nan 8.380 nan 0.000 0.557 24 F N 1.691 121.598 119.950 -0.070 0.000 2.434 24 F HA 0.336 4.873 4.527 0.017 0.000 0.367 24 F C 0.137 175.905 175.800 -0.054 0.000 1.093 24 F CA -0.798 57.170 58.000 -0.053 0.000 1.085 24 F CB 0.673 39.646 39.000 -0.046 0.000 1.322 24 F HN -0.235 nan 8.300 nan 0.000 0.452 25 K N 4.736 124.890 120.400 -0.410 0.000 2.249 25 K HA 0.598 4.929 4.320 0.018 0.000 0.280 25 K C -0.988 175.340 176.600 -0.452 0.000 1.033 25 K CA -0.579 55.514 56.287 -0.322 0.000 0.946 25 K CB 1.794 34.162 32.500 -0.220 0.000 1.005 25 K HN 0.331 nan 8.250 nan 0.000 0.469 26 V N 1.464 121.227 119.914 -0.251 0.000 2.735 26 V HA 0.572 4.703 4.120 0.018 0.000 0.310 26 V C 0.223 176.237 176.094 -0.133 0.000 1.061 26 V CA -0.959 61.221 62.300 -0.199 0.000 0.913 26 V CB 2.015 33.781 31.823 -0.095 0.000 1.005 26 V HN 0.946 nan 8.190 nan 0.000 0.428 27 G N 1.766 110.484 108.800 -0.137 0.000 2.481 27 G HA2 0.846 4.816 3.960 0.018 0.000 0.315 27 G HA3 0.846 4.816 3.960 0.018 0.000 0.315 27 G C -0.977 173.849 174.900 -0.123 0.000 1.231 27 G CA -0.311 44.710 45.100 -0.132 0.000 0.968 27 G HN 1.173 nan 8.290 nan 0.000 0.482 28 A N -0.260 122.485 122.820 -0.126 0.000 2.498 28 A HA 0.956 5.287 4.320 0.018 0.000 0.298 28 A C -0.491 177.018 177.584 -0.125 0.000 1.075 28 A CA -0.244 51.724 52.037 -0.114 0.000 0.714 28 A CB 1.909 20.849 19.000 -0.100 0.000 1.299 28 A HN 2.134 nan 8.150 nan 0.000 0.407 29 A N 0.981 123.740 122.820 -0.101 0.000 2.375 29 A HA 0.645 4.976 4.320 0.018 0.000 0.295 29 A C -1.331 176.236 177.584 -0.029 0.000 1.066 29 A CA -0.349 51.655 52.037 -0.054 0.000 0.722 29 A CB 0.929 19.876 19.000 -0.088 0.000 1.206 29 A HN 1.740 nan 8.150 nan 0.000 0.435 30 L N 3.572 124.804 121.223 0.015 0.000 2.296 30 L HA 0.774 5.125 4.340 0.018 0.000 0.286 30 L C -0.889 176.019 176.870 0.063 0.000 1.023 30 L CA -0.504 54.326 54.840 -0.017 0.000 0.812 30 L CB 1.691 43.679 42.059 -0.118 0.000 1.223 30 L HN 0.568 nan 8.230 nan 0.000 0.421 31 V N 5.314 125.254 119.914 0.042 0.000 2.417 31 V HA 0.609 4.740 4.120 0.018 0.000 0.291 31 V C 0.300 176.460 176.094 0.111 0.000 1.024 31 V CA 0.126 62.460 62.300 0.057 0.000 0.861 31 V CB 1.975 33.799 31.823 0.002 0.000 0.985 31 V HN 1.035 nan 8.190 nan 0.000 0.436 32 T N 3.153 117.764 114.554 0.094 0.000 2.816 32 T HA 0.212 4.573 4.350 0.018 0.000 0.282 32 T C 1.054 175.774 174.700 0.033 0.000 0.993 32 T CA -0.330 61.800 62.100 0.049 0.000 0.994 32 T CB 0.553 69.265 68.868 -0.261 0.000 1.025 32 T HN 0.639 nan 8.240 nan 0.000 0.529 33 N N 1.341 120.051 118.700 0.016 0.000 2.289 33 N HA -0.094 4.656 4.740 0.018 0.000 0.184 33 N C 1.184 176.721 175.510 0.046 0.000 1.016 33 N CA 1.372 54.438 53.050 0.027 0.000 0.872 33 N CB -0.384 38.109 38.487 0.011 0.000 0.973 33 N HN 0.871 nan 8.380 nan 0.000 0.433 34 D N -1.494 118.956 120.400 0.083 0.000 2.328 34 D HA 0.154 4.805 4.640 0.018 0.000 0.221 34 D C 1.061 177.404 176.300 0.072 0.000 1.072 34 D CA 0.358 54.413 54.000 0.092 0.000 0.850 34 D CB -0.260 40.622 40.800 0.136 0.000 0.922 34 D HN 0.175 nan 8.370 nan 0.000 0.516 35 G N 0.317 109.146 108.800 0.047 0.000 2.157 35 G HA2 -0.286 3.685 3.960 0.018 0.000 0.239 35 G HA3 -0.286 3.685 3.960 0.018 0.000 0.239 35 G C 0.114 175.012 174.900 -0.003 0.000 0.982 35 G CA 0.012 45.123 45.100 0.019 0.000 0.650 35 G HN 0.545 nan 8.290 nan 0.000 0.527 36 K N 0.523 120.922 120.400 -0.002 0.000 2.218 36 K HA 0.570 4.901 4.320 0.018 0.000 0.276 36 K C 0.145 176.654 176.600 -0.150 0.000 1.022 36 K CA -0.462 55.769 56.287 -0.093 0.000 0.946 36 K CB 1.017 33.475 32.500 -0.071 0.000 1.000 36 K HN 0.012 nan 8.250 nan 0.000 0.468 37 V N 5.238 125.002 119.914 -0.250 0.000 2.435 37 V HA 0.389 4.520 4.120 0.018 0.000 0.290 37 V C -0.793 175.080 176.094 -0.368 0.000 1.030 37 V CA -0.643 61.557 62.300 -0.166 0.000 0.881 37 V CB 0.874 32.659 31.823 -0.063 0.000 0.983 37 V HN 0.575 nan 8.190 nan 0.000 0.445 38 F N 2.876 122.832 119.950 0.010 0.000 2.467 38 F HA 0.544 5.082 4.527 0.019 0.000 0.336 38 F C 0.364 176.239 175.800 0.124 0.000 1.123 38 F CA -0.641 57.374 58.000 0.025 0.000 0.964 38 F CB 1.229 40.216 39.000 -0.021 0.000 1.136 38 F HN 0.477 nan 8.300 nan 0.000 0.447 39 H N 1.133 120.259 119.070 0.094 0.000 2.562 39 H HA 0.624 5.191 4.556 0.018 0.000 0.352 39 H C 0.332 175.685 175.328 0.041 0.000 1.125 39 H CA -0.878 55.192 56.048 0.036 0.000 1.379 39 H CB 1.196 30.965 29.762 0.012 0.000 1.464 39 H HN 0.775 nan 8.280 nan 0.000 0.563 40 G N -0.055 108.791 108.800 0.078 0.000 2.620 40 G HA2 0.546 4.517 3.960 0.018 0.000 0.301 40 G HA3 0.546 4.517 3.960 0.018 0.000 0.301 40 G C -0.941 173.951 174.900 -0.014 0.000 1.347 40 G CA -0.494 44.619 45.100 0.022 0.000 0.971 40 G HN 0.949 nan 8.290 nan 0.000 0.488 41 C N 0.766 120.068 119.300 0.003 0.000 3.171 41 C HA 0.819 5.290 4.460 0.018 0.000 0.308 41 C C -0.193 174.803 174.990 0.010 0.000 1.334 41 C CA -1.541 57.472 59.018 -0.008 0.000 1.473 41 C CB 1.456 29.203 27.740 0.011 0.000 1.866 41 C HN 0.879 nan 8.230 nan 0.000 0.465 42 N N 0.578 119.281 118.700 0.005 0.000 2.518 42 N HA 0.436 5.186 4.740 0.018 0.000 0.266 42 N C -0.935 174.624 175.510 0.082 0.000 1.196 42 N CA -0.242 52.827 53.050 0.032 0.000 0.947 42 N CB 0.937 39.437 38.487 0.023 0.000 1.098 42 N HN 0.744 nan 8.380 nan 0.000 0.450 43 V N 1.085 121.070 119.914 0.118 0.000 2.419 43 V HA 0.242 4.373 4.120 0.018 0.000 0.287 43 V C 0.095 176.324 176.094 0.225 0.000 1.017 43 V CA -0.761 61.671 62.300 0.220 0.000 0.844 43 V CB 0.786 32.722 31.823 0.188 0.000 1.011 43 V HN 0.662 nan 8.190 nan 0.000 0.429 44 E N 3.282 123.635 120.200 0.254 0.000 2.312 44 E HA 0.444 4.805 4.350 0.018 0.000 0.259 44 E C -0.481 176.322 176.600 0.338 0.000 1.122 44 E CA -0.582 55.932 56.400 0.190 0.000 0.922 44 E CB 1.341 31.113 29.700 0.119 0.000 1.109 44 E HN 0.619 nan 8.360 nan 0.000 0.442 45 N N -0.774 118.031 118.700 0.174 0.000 2.277 45 N HA 0.190 4.941 4.740 0.018 0.000 0.286 45 N C -0.115 175.276 175.510 -0.199 0.000 1.140 45 N CA -0.062 53.079 53.050 0.152 0.000 0.799 45 N CB 1.860 40.414 38.487 0.112 0.000 1.596 45 N HN 0.455 nan 8.380 nan 0.000 0.473 46 A N 1.653 124.365 122.820 -0.180 0.000 1.948 46 A HA -0.099 4.231 4.320 0.018 0.000 0.220 46 A C 1.089 178.581 177.584 -0.153 0.000 1.177 46 A CA 1.435 53.270 52.037 -0.336 0.000 0.636 46 A CB -0.398 18.595 19.000 -0.011 0.000 0.815 46 A HN 0.491 nan 8.150 nan 0.000 0.449 47 S N -0.964 114.710 115.700 -0.042 0.000 2.416 47 S HA 0.346 4.826 4.470 0.018 0.000 0.302 47 S C 0.695 175.349 174.600 0.090 0.000 1.120 47 S CA -0.587 57.610 58.200 -0.005 0.000 1.067 47 S CB -0.469 62.733 63.200 0.003 0.000 1.057 47 S HN 0.449 nan 8.310 nan 0.000 0.518 48 Y N 3.188 123.403 120.300 -0.141 0.000 2.207 48 Y HA -0.147 4.413 4.550 0.017 0.000 0.287 48 Y C 2.528 178.397 175.900 -0.051 0.000 1.156 48 Y CA 0.469 58.500 58.100 -0.115 0.000 1.182 48 Y CB -0.190 38.211 38.460 -0.099 0.000 0.979 48 Y HN 0.797 nan 8.280 nan 0.000 0.521 49 G N -0.199 108.675 108.800 0.123 0.000 2.535 49 G HA2 -0.170 3.801 3.960 0.018 0.000 0.218 49 G HA3 -0.170 3.801 3.960 0.018 0.000 0.218 49 G C 1.259 176.193 174.900 0.058 0.000 1.122 49 G CA 0.487 45.630 45.100 0.071 0.000 0.769 49 G HN 0.349 nan 8.290 nan 0.000 0.549 50 L N 0.468 121.727 121.223 0.060 0.000 2.592 50 L HA 0.209 4.560 4.340 0.018 0.000 0.227 50 L C 0.745 177.657 176.870 0.070 0.000 1.127 50 L CA -0.801 54.074 54.840 0.059 0.000 0.884 50 L CB -0.043 42.049 42.059 0.055 0.000 1.065 50 L HN 0.046 nan 8.230 nan 0.000 0.457 51 C N 1.168 120.502 119.300 0.056 0.000 2.634 51 C HA 0.043 4.514 4.460 0.018 0.000 0.417 51 C C 0.875 175.906 174.990 0.069 0.000 1.334 51 C CA -0.245 58.804 59.018 0.052 0.000 1.829 51 C CB -0.641 27.094 27.740 -0.008 0.000 2.665 51 C HN 0.363 nan 8.230 nan 0.000 0.614 52 N N 0.691 119.444 118.700 0.087 0.000 2.362 52 N HA 0.480 5.230 4.740 0.018 0.000 0.298 52 N C -0.756 174.785 175.510 0.052 0.000 1.048 52 N CA -0.353 52.752 53.050 0.092 0.000 0.858 52 N CB 0.798 39.369 38.487 0.140 0.000 1.218 52 N HN 0.740 nan 8.380 nan 0.000 0.488 53 C N 1.808 121.118 119.300 0.016 0.000 2.520 53 C HA 0.494 4.964 4.460 0.018 0.000 0.376 53 C C 2.186 177.146 174.990 -0.050 0.000 1.268 53 C CA -0.349 58.661 59.018 -0.014 0.000 2.414 53 C CB 0.280 28.002 27.740 -0.029 0.000 2.521 53 C HN 0.912 nan 8.230 nan 0.000 0.618 54 A N 1.556 124.348 122.820 -0.046 0.000 1.903 54 A HA -0.208 4.123 4.320 0.018 0.000 0.219 54 A C 1.880 179.395 177.584 -0.116 0.000 1.191 54 A CA 2.260 54.257 52.037 -0.066 0.000 0.638 54 A CB -0.599 18.362 19.000 -0.065 0.000 0.823 54 A HN 0.948 nan 8.150 nan 0.000 0.451 55 E N -0.402 119.719 120.200 -0.132 0.000 2.058 55 E HA -0.177 4.184 4.350 0.018 0.000 0.194 55 E C 2.254 178.672 176.600 -0.304 0.000 0.997 55 E CA 1.570 57.862 56.400 -0.181 0.000 0.801 55 E CB -0.228 29.384 29.700 -0.146 0.000 0.746 55 E HN 0.608 nan 8.360 nan 0.000 0.450 56 R N -0.092 120.184 120.500 -0.373 0.000 2.090 56 R HA -0.019 4.332 4.340 0.018 0.000 0.228 56 R C 2.369 178.164 176.300 -0.841 0.000 1.110 56 R CA 1.563 57.193 56.100 -0.784 0.000 0.973 56 R CB -0.404 29.488 30.300 -0.681 0.000 0.869 56 R HN 0.151 nan 8.270 nan 0.000 0.440 57 T N 1.036 115.388 114.554 -0.335 0.000 2.720 57 T HA -0.182 4.179 4.350 0.018 0.000 0.268 57 T C 1.924 176.558 174.700 -0.110 0.000 1.037 57 T CA 1.572 63.608 62.100 -0.107 0.000 1.144 57 T CB -0.230 68.635 68.868 -0.005 0.000 0.864 57 T HN 0.383 nan 8.240 nan 0.000 0.444 58 A N 0.967 123.694 122.820 -0.155 0.000 1.873 58 A HA 0.042 4.373 4.320 0.018 0.000 0.215 58 A C 2.317 179.753 177.584 -0.246 0.000 1.186 58 A CA 1.174 53.142 52.037 -0.114 0.000 0.616 58 A CB -0.827 18.113 19.000 -0.099 0.000 0.823 58 A HN 0.458 nan 8.150 nan 0.000 0.442 59 L N -1.568 119.425 121.223 -0.383 0.000 2.046 59 L HA -0.157 4.194 4.340 0.018 0.000 0.208 59 L C 2.555 179.307 176.870 -0.196 0.000 1.077 59 L CA 1.413 55.983 54.840 -0.449 0.000 0.747 59 L CB -0.584 41.187 42.059 -0.480 0.000 0.896 59 L HN 0.481 nan 8.230 nan 0.000 0.432 60 F N -1.241 118.630 119.950 -0.132 0.000 2.134 60 F HA -0.273 4.264 4.527 0.017 0.000 0.299 60 F C 2.952 178.695 175.800 -0.095 0.000 1.097 60 F CA 0.924 58.877 58.000 -0.079 0.000 1.264 60 F CB -0.397 38.580 39.000 -0.038 0.000 1.001 60 F HN 0.075 nan 8.300 nan 0.000 0.479 61 S N 0.253 115.989 115.700 0.060 0.000 2.368 61 S HA -0.193 4.288 4.470 0.018 0.000 0.225 61 S C 2.195 176.623 174.600 -0.286 0.000 1.030 61 S CA 1.156 59.348 58.200 -0.013 0.000 0.999 61 S CB -0.420 62.827 63.200 0.079 0.000 0.844 61 S HN 0.320 nan 8.310 nan 0.000 0.459 62 A N 1.710 124.137 122.820 -0.656 0.000 1.898 62 A HA 0.064 4.395 4.320 0.018 0.000 0.216 62 A C 2.177 179.680 177.584 -0.135 0.000 1.181 62 A CA 1.150 52.586 52.037 -1.002 0.000 0.620 62 A CB -0.698 17.784 19.000 -0.865 0.000 0.819 62 A HN 0.522 nan 8.150 nan 0.000 0.442 63 L N -0.626 120.613 121.223 0.026 0.000 2.046 63 L HA -0.198 4.153 4.340 0.018 0.000 0.208 63 L C 3.010 179.929 176.870 0.080 0.000 1.077 63 L CA 2.016 56.936 54.840 0.133 0.000 0.747 63 L CB -1.465 40.688 42.059 0.155 0.000 0.896 63 L HN 0.476 nan 8.230 nan 0.000 0.432 64 A N -0.440 122.412 122.820 0.052 0.000 2.019 64 A HA -0.068 4.262 4.320 0.018 0.000 0.219 64 A C 2.329 179.957 177.584 0.073 0.000 1.164 64 A CA 1.455 53.524 52.037 0.053 0.000 0.644 64 A CB -0.411 18.622 19.000 0.056 0.000 0.805 64 A HN 0.417 nan 8.150 nan 0.000 0.449 65 A N -2.144 120.736 122.820 0.101 0.000 2.169 65 A HA 0.409 4.740 4.320 0.018 0.000 0.212 65 A C 1.754 179.399 177.584 0.101 0.000 1.153 65 A CA 1.352 53.497 52.037 0.181 0.000 0.756 65 A CB -0.550 18.698 19.000 0.414 0.000 0.813 65 A HN 1.753 nan 8.150 nan 0.000 0.471 66 G N -2.875 105.959 108.800 0.057 0.000 2.192 66 G HA2 -0.203 3.768 3.960 0.018 0.000 0.193 66 G HA3 -0.203 3.768 3.960 0.018 0.000 0.193 66 G C -0.024 174.804 174.900 -0.119 0.000 0.999 66 G CA -0.114 44.959 45.100 -0.046 0.000 0.659 66 G HN 0.327 nan 8.290 nan 0.000 0.503 67 Y N 1.677 121.990 120.300 0.021 0.000 2.397 67 Y HA 0.612 5.173 4.550 0.018 0.000 0.335 67 Y C 1.301 177.180 175.900 -0.036 0.000 1.213 67 Y CA -0.024 58.055 58.100 -0.035 0.000 1.391 67 Y CB 0.552 38.999 38.460 -0.021 0.000 1.293 67 Y HN 0.026 nan 8.280 nan 0.000 0.557 68 R N 2.555 123.064 120.500 0.016 0.000 2.758 68 R HA 0.432 4.783 4.340 0.018 0.000 0.265 68 R C -2.718 173.560 176.300 -0.037 0.000 1.016 68 R CA -2.746 53.358 56.100 0.007 0.000 1.040 68 R CB 0.485 30.771 30.300 -0.024 0.000 1.152 68 R HN 0.357 nan 8.270 nan 0.000 0.503 69 P HA 0.024 nan 4.420 nan 0.000 0.264 69 P C 0.578 177.879 177.300 0.002 0.000 1.183 69 P CA 1.026 64.192 63.100 0.110 0.000 0.763 69 P CB 0.390 32.154 31.700 0.108 0.000 0.807 70 G N 2.271 111.086 108.800 0.025 0.000 2.176 70 G HA2 -0.276 3.695 3.960 0.018 0.000 0.253 70 G HA3 -0.276 3.695 3.960 0.018 0.000 0.253 70 G C 0.570 175.389 174.900 -0.136 0.000 0.979 70 G CA -0.139 44.951 45.100 -0.016 0.000 0.641 70 G HN 0.596 nan 8.290 nan 0.000 0.530 71 E N -0.404 119.543 120.200 -0.420 0.000 2.419 71 E HA 0.366 4.727 4.350 0.018 0.000 0.190 71 E C -0.208 176.030 176.600 -0.604 0.000 1.040 71 E CA -0.221 55.900 56.400 -0.464 0.000 0.900 71 E CB 0.105 29.586 29.700 -0.365 0.000 1.054 71 E HN 0.546 nan 8.360 nan 0.000 0.462 72 F N -0.815 119.141 119.950 0.011 0.000 2.522 72 F HA 0.473 5.009 4.527 0.016 0.000 0.324 72 F C 1.028 176.818 175.800 -0.016 0.000 1.077 72 F CA -0.934 57.049 58.000 -0.028 0.000 0.944 72 F CB 1.423 40.395 39.000 -0.046 0.000 1.175 72 F HN -0.150 nan 8.300 nan 0.000 0.468 73 A N 1.790 124.709 122.820 0.165 0.000 1.920 73 A HA 0.762 5.092 4.320 0.018 0.000 0.209 73 A C 0.518 178.137 177.584 0.058 0.000 1.229 73 A CA 0.847 52.931 52.037 0.078 0.000 0.671 73 A CB -0.047 18.975 19.000 0.037 0.000 0.886 73 A HN 0.884 nan 8.150 nan 0.000 0.461 74 A N -1.356 121.491 122.820 0.044 0.000 2.608 74 A HA 0.654 4.985 4.320 0.018 0.000 0.292 74 A C -1.428 176.142 177.584 -0.023 0.000 1.066 74 A CA -0.237 51.800 52.037 0.001 0.000 0.676 74 A CB 0.627 19.598 19.000 -0.048 0.000 1.277 74 A HN 0.625 nan 8.150 nan 0.000 0.413 75 I N 0.812 121.360 120.570 -0.038 0.000 2.533 75 I HA 0.704 4.885 4.170 0.018 0.000 0.290 75 I C -0.013 176.076 176.117 -0.047 0.000 1.056 75 I CA -0.663 60.601 61.300 -0.061 0.000 1.057 75 I CB 1.734 39.675 38.000 -0.098 0.000 1.240 75 I HN 0.996 nan 8.210 nan 0.000 0.423 76 A N 6.956 129.743 122.820 -0.055 0.000 2.312 76 A HA 0.831 5.162 4.320 0.018 0.000 0.326 76 A C -1.251 176.295 177.584 -0.064 0.000 1.172 76 A CA -0.434 51.574 52.037 -0.048 0.000 0.821 76 A CB 1.426 20.395 19.000 -0.052 0.000 1.166 76 A HN 0.466 nan 8.150 nan 0.000 0.493 77 V N 1.575 121.457 119.914 -0.052 0.000 2.709 77 V HA 0.728 4.859 4.120 0.018 0.000 0.308 77 V C -0.675 175.387 176.094 -0.053 0.000 1.062 77 V CA -0.638 61.627 62.300 -0.058 0.000 0.901 77 V CB 1.410 33.207 31.823 -0.043 0.000 1.003 77 V HN 0.956 nan 8.190 nan 0.000 0.425 78 V N 2.779 122.650 119.914 -0.072 0.000 2.851 78 V HA 1.019 5.150 4.120 0.018 0.000 0.307 78 V C -0.065 175.964 176.094 -0.110 0.000 1.129 78 V CA 0.668 62.922 62.300 -0.077 0.000 0.932 78 V CB 1.949 33.716 31.823 -0.092 0.000 1.024 78 V HN 1.234 nan 8.190 nan 0.000 0.426 79 G N 3.471 112.213 108.800 -0.097 0.000 2.687 79 G HA2 0.508 4.479 3.960 0.018 0.000 0.291 79 G HA3 0.508 4.479 3.960 0.018 0.000 0.291 79 G C -1.298 173.540 174.900 -0.104 0.000 1.420 79 G CA -0.545 44.427 45.100 -0.213 0.000 0.796 79 G HN 0.723 nan 8.290 nan 0.000 0.485 80 E N 0.925 121.027 120.200 -0.163 0.000 2.110 80 E HA 0.372 4.733 4.350 0.018 0.000 0.300 80 E C 0.692 177.456 176.600 0.274 0.000 1.278 80 E CA -0.223 56.207 56.400 0.050 0.000 1.365 80 E CB -0.604 29.110 29.700 0.023 0.000 1.283 80 E HN 0.585 nan 8.360 nan 0.000 0.490 81 T N -1.853 112.833 114.554 0.220 0.000 2.952 81 T HA 0.183 4.544 4.350 0.018 0.000 0.286 81 T C 0.970 175.760 174.700 0.150 0.000 1.024 81 T CA -0.681 61.546 62.100 0.213 0.000 1.029 81 T CB 1.309 70.290 68.868 0.189 0.000 1.094 81 T HN 0.358 nan 8.240 nan 0.000 0.515 82 H N 1.477 120.578 119.070 0.051 0.000 2.293 82 H HA 0.187 4.754 4.556 0.017 0.000 0.300 82 H C 1.236 176.578 175.328 0.025 0.000 1.082 82 H CA 2.184 58.250 56.048 0.030 0.000 1.308 82 H CB -0.712 29.060 29.762 0.016 0.000 1.375 82 H HN 0.852 nan 8.280 nan 0.000 0.495 83 G N -1.096 107.657 108.800 -0.077 0.000 2.671 83 G HA2 0.410 4.381 3.960 0.018 0.000 0.275 83 G HA3 0.410 4.381 3.960 0.018 0.000 0.275 83 G C -2.453 172.428 174.900 -0.031 0.000 1.368 83 G CA -1.528 43.504 45.100 -0.114 0.000 1.044 83 G HN 0.144 nan 8.290 nan 0.000 0.543 84 P HA 0.076 nan 4.420 nan 0.000 0.265 84 P C 0.293 177.605 177.300 0.019 0.000 1.193 84 P CA -0.033 63.065 63.100 -0.004 0.000 0.765 84 P CB 0.610 32.305 31.700 -0.007 0.000 0.823 85 I N 2.233 122.823 120.570 0.032 0.000 2.815 85 I HA 0.086 4.267 4.170 0.018 0.000 0.291 85 I C 0.103 176.242 176.117 0.037 0.000 1.209 85 I CA 0.170 61.504 61.300 0.057 0.000 1.431 85 I CB 0.433 38.475 38.000 0.071 0.000 1.351 85 I HN 0.321 nan 8.210 nan 0.000 0.585 86 A N 8.590 131.433 122.820 0.040 0.000 2.249 86 A HA 0.650 4.980 4.320 0.018 0.000 0.314 86 A C -2.359 175.238 177.584 0.021 0.000 1.290 86 A CA -1.405 50.646 52.037 0.024 0.000 0.893 86 A CB 0.087 19.098 19.000 0.018 0.000 1.165 86 A HN 0.565 nan 8.150 nan 0.000 0.530 87 P HA 0.270 nan 4.420 nan 0.000 0.271 87 P C 0.328 177.630 177.300 0.003 0.000 1.216 87 P CA -0.397 62.705 63.100 0.003 0.000 0.776 87 P CB 0.269 31.963 31.700 -0.009 0.000 0.881 88 C N 0.764 120.065 119.300 0.002 0.000 2.649 88 C HA 0.491 4.962 4.460 0.018 0.000 0.377 88 C C 2.228 177.219 174.990 0.002 0.000 1.321 88 C CA 0.370 59.389 59.018 0.002 0.000 2.368 88 C CB -0.252 27.490 27.740 0.003 0.000 2.597 88 C HN 0.770 nan 8.230 nan 0.000 0.678 89 G N 0.753 109.555 108.800 0.004 0.000 2.442 89 G HA2 -0.000 3.971 3.960 0.018 0.000 0.219 89 G HA3 -0.000 3.971 3.960 0.018 0.000 0.219 89 G C 1.652 176.558 174.900 0.010 0.000 1.141 89 G CA 1.240 46.344 45.100 0.007 0.000 0.763 89 G HN 1.380 nan 8.290 nan 0.000 0.554 90 A N 0.030 122.856 122.820 0.010 0.000 1.877 90 A HA -0.073 4.258 4.320 0.018 0.000 0.216 90 A C 2.594 180.184 177.584 0.010 0.000 1.186 90 A CA 1.769 53.816 52.037 0.018 0.000 0.620 90 A CB -1.020 17.994 19.000 0.024 0.000 0.822 90 A HN 0.417 nan 8.150 nan 0.000 0.443 91 C N -0.893 118.401 119.300 -0.010 0.000 2.429 91 C HA -0.078 4.393 4.460 0.018 0.000 0.277 91 C C 2.867 177.839 174.990 -0.030 0.000 1.262 91 C CA 1.057 60.050 59.018 -0.042 0.000 1.733 91 C CB -1.369 26.339 27.740 -0.053 0.000 2.010 91 C HN 0.592 nan 8.230 nan 0.000 0.483 92 R N 0.322 120.816 120.500 -0.009 0.000 2.081 92 R HA -0.188 4.163 4.340 0.018 0.000 0.235 92 R C 2.248 178.559 176.300 0.019 0.000 1.131 92 R CA 1.597 57.699 56.100 0.003 0.000 0.960 92 R CB -0.424 29.882 30.300 0.011 0.000 0.856 92 R HN 0.467 nan 8.270 nan 0.000 0.436 93 Q N 0.714 120.533 119.800 0.032 0.000 2.124 93 Q HA -0.100 4.251 4.340 0.018 0.000 0.202 93 Q C 1.938 177.977 176.000 0.064 0.000 0.977 93 Q CA 1.522 57.361 55.803 0.060 0.000 0.850 93 Q CB -0.018 28.759 28.738 0.066 0.000 0.901 93 Q HN 0.139 nan 8.270 nan 0.000 0.429 94 V N 0.013 119.952 119.914 0.043 0.000 2.379 94 V HA -0.223 3.908 4.120 0.018 0.000 0.245 94 V C 2.259 178.357 176.094 0.007 0.000 1.044 94 V CA 1.825 64.150 62.300 0.042 0.000 1.036 94 V CB -0.509 31.320 31.823 0.010 0.000 0.664 94 V HN 0.426 nan 8.190 nan 0.000 0.453 95 M N -0.831 118.753 119.600 -0.027 0.000 2.108 95 M HA -0.205 4.286 4.480 0.018 0.000 0.261 95 M C 2.233 178.542 176.300 0.014 0.000 1.066 95 M CA 2.057 57.336 55.300 -0.034 0.000 1.107 95 M CB -0.442 32.132 32.600 -0.045 0.000 1.356 95 M HN 0.300 nan 8.290 nan 0.000 0.406 96 I N 0.014 120.603 120.570 0.031 0.000 2.315 96 I HA -0.277 3.904 4.170 0.018 0.000 0.248 96 I C 2.366 178.518 176.117 0.058 0.000 1.117 96 I CA 1.456 62.783 61.300 0.045 0.000 1.404 96 I CB 0.023 38.051 38.000 0.047 0.000 1.071 96 I HN 0.314 nan 8.210 nan 0.000 0.419 97 E N 0.507 120.748 120.200 0.069 0.000 2.046 97 E HA -0.166 4.195 4.350 0.018 0.000 0.190 97 E C 2.164 178.824 176.600 0.100 0.000 0.982 97 E CA 1.133 57.581 56.400 0.079 0.000 0.800 97 E CB -0.037 29.718 29.700 0.091 0.000 0.756 97 E HN 0.481 nan 8.360 nan 0.000 0.449 98 L N -0.667 120.622 121.223 0.111 0.000 2.209 98 L HA 0.169 4.520 4.340 0.018 0.000 0.207 98 L C 2.377 179.406 176.870 0.264 0.000 1.094 98 L CA 0.868 55.816 54.840 0.180 0.000 0.790 98 L CB -0.087 42.057 42.059 0.142 0.000 0.932 98 L HN 0.264 nan 8.230 nan 0.000 0.447 99 G N -1.275 107.624 108.800 0.166 0.000 2.796 99 G HA2 0.050 4.021 3.960 0.018 0.000 0.210 99 G HA3 0.050 4.021 3.960 0.018 0.000 0.210 99 G C 0.113 175.100 174.900 0.144 0.000 1.146 99 G CA -0.169 45.054 45.100 0.204 0.000 0.779 99 G HN 0.093 nan 8.290 nan 0.000 0.535 100 K N -1.536 118.923 120.400 0.099 0.000 3.761 100 K HA -0.128 4.203 4.320 0.018 0.000 0.608 100 K C -2.211 174.421 176.600 0.052 0.000 2.573 100 K CA 0.425 56.751 56.287 0.066 0.000 1.978 100 K CB -1.501 31.034 32.500 0.058 0.000 2.706 100 K HN -0.008 nan 8.250 nan 0.000 0.171 101 P HA -0.159 nan 4.420 nan 0.000 0.218 101 P C 1.172 178.492 177.300 0.033 0.000 1.146 101 P CA 2.180 65.299 63.100 0.033 0.000 0.813 101 P CB -0.015 31.700 31.700 0.026 0.000 0.778 102 T N -3.998 110.578 114.554 0.036 0.000 3.113 102 T HA 0.052 4.412 4.350 0.018 0.000 0.256 102 T C 0.695 175.421 174.700 0.044 0.000 1.131 102 T CA -0.284 61.838 62.100 0.036 0.000 1.074 102 T CB -0.912 67.976 68.868 0.033 0.000 0.944 102 T HN -0.093 nan 8.240 nan 0.000 0.516 103 L N 2.875 124.129 121.223 0.052 0.000 2.601 103 L HA 0.135 4.486 4.340 0.018 0.000 0.277 103 L C 0.446 177.341 176.870 0.041 0.000 1.219 103 L CA 0.159 55.033 54.840 0.056 0.000 0.915 103 L CB -0.025 42.070 42.059 0.060 0.000 1.160 103 L HN 0.303 nan 8.230 nan 0.000 0.494 104 E N 4.100 124.325 120.200 0.042 0.000 2.316 104 E HA 0.327 4.687 4.350 0.018 0.000 0.275 104 E C -1.388 175.229 176.600 0.029 0.000 1.029 104 E CA -0.572 55.854 56.400 0.043 0.000 0.871 104 E CB 0.822 30.557 29.700 0.057 0.000 1.022 104 E HN 0.537 nan 8.360 nan 0.000 0.418 105 V N 5.581 125.512 119.914 0.029 0.000 2.407 105 V HA 0.212 4.343 4.120 0.018 0.000 0.291 105 V C -0.402 175.710 176.094 0.029 0.000 1.018 105 V CA -0.865 61.444 62.300 0.014 0.000 0.842 105 V CB 1.616 33.441 31.823 0.003 0.000 0.996 105 V HN 0.488 nan 8.190 nan 0.000 0.426 106 V N 6.935 126.866 119.914 0.029 0.000 2.318 106 V HA 0.445 4.575 4.120 0.018 0.000 0.271 106 V C -0.099 176.005 176.094 0.016 0.000 1.030 106 V CA -0.331 61.997 62.300 0.048 0.000 0.844 106 V CB 1.160 33.036 31.823 0.089 0.000 1.015 106 V HN 0.634 nan 8.190 nan 0.000 0.460 107 L N 4.620 125.850 121.223 0.012 0.000 2.295 107 L HA 0.797 5.147 4.340 0.018 0.000 0.285 107 L C 0.204 177.073 176.870 -0.002 0.000 1.035 107 L CA 0.113 54.953 54.840 0.001 0.000 0.806 107 L CB 1.885 43.947 42.059 0.003 0.000 1.214 107 L HN 0.671 nan 8.230 nan 0.000 0.426 108 T N 1.028 115.576 114.554 -0.009 0.000 2.731 108 T HA 0.531 4.892 4.350 0.018 0.000 0.300 108 T C -1.381 173.309 174.700 -0.017 0.000 1.283 108 T CA -0.625 61.466 62.100 -0.015 0.000 1.005 108 T CB 1.804 70.661 68.868 -0.018 0.000 1.420 108 T HN 0.823 nan 8.240 nan 0.000 0.503 109 N N 0.324 119.012 118.700 -0.021 0.000 3.283 109 N HA 0.378 5.129 4.740 0.018 0.000 0.338 109 N C 0.217 175.709 175.510 -0.029 0.000 1.517 109 N CA -0.776 52.264 53.050 -0.018 0.000 0.733 109 N CB 0.125 38.610 38.487 -0.003 0.000 1.797 109 N HN 0.407 nan 8.380 nan 0.000 0.637 110 M N -0.571 119.013 119.600 -0.026 0.000 2.561 110 M HA 0.173 4.664 4.480 0.018 0.000 0.238 110 M C 0.380 176.669 176.300 -0.017 0.000 1.131 110 M CA 0.731 56.013 55.300 -0.030 0.000 1.046 110 M CB -1.076 31.503 32.600 -0.035 0.000 1.532 110 M HN 0.615 nan 8.290 nan 0.000 0.497 111 Q N -0.758 119.033 119.800 -0.015 0.000 2.217 111 Q HA 0.333 4.684 4.340 0.018 0.000 0.217 111 Q C 1.089 177.080 176.000 -0.015 0.000 0.844 111 Q CA 0.433 56.228 55.803 -0.013 0.000 0.957 111 Q CB 0.857 29.585 28.738 -0.017 0.000 1.127 111 Q HN 0.621 nan 8.270 nan 0.000 0.503 112 G N 0.677 109.469 108.800 -0.014 0.000 2.175 112 G HA2 -0.182 3.789 3.960 0.018 0.000 0.244 112 G HA3 -0.182 3.789 3.960 0.018 0.000 0.244 112 G C -0.552 174.340 174.900 -0.014 0.000 0.982 112 G CA -0.172 44.924 45.100 -0.006 0.000 0.641 112 G HN 0.269 nan 8.290 nan 0.000 0.527 113 D N 0.716 121.099 120.400 -0.029 0.000 2.348 113 D HA 0.475 5.126 4.640 0.018 0.000 0.253 113 D C 0.351 176.636 176.300 -0.026 0.000 1.161 113 D CA 0.314 54.291 54.000 -0.038 0.000 0.876 113 D CB 2.116 42.876 40.800 -0.067 0.000 1.160 113 D HN 0.182 nan 8.370 nan 0.000 0.459 114 V N 2.549 122.451 119.914 -0.021 0.000 2.735 114 V HA 0.567 4.698 4.120 0.018 0.000 0.310 114 V C -0.070 176.016 176.094 -0.015 0.000 1.061 114 V CA -0.905 61.387 62.300 -0.012 0.000 0.913 114 V CB 2.426 34.246 31.823 -0.005 0.000 1.005 114 V HN 0.411 nan 8.190 nan 0.000 0.428 115 R N 2.399 122.895 120.500 -0.007 0.000 2.564 115 R HA 0.740 5.091 4.340 0.018 0.000 0.284 115 R C -1.974 174.329 176.300 0.005 0.000 1.031 115 R CA -0.327 55.770 56.100 -0.006 0.000 0.904 115 R CB 2.036 32.333 30.300 -0.004 0.000 1.199 115 R HN 0.508 nan 8.270 nan 0.000 0.443 116 V N 3.617 123.534 119.914 0.004 0.000 2.435 116 V HA 0.691 4.821 4.120 0.018 0.000 0.290 116 V C 0.122 176.228 176.094 0.019 0.000 1.030 116 V CA -0.298 62.014 62.300 0.021 0.000 0.881 116 V CB 1.522 33.356 31.823 0.019 0.000 0.983 116 V HN 0.927 nan 8.190 nan 0.000 0.445 117 T N 2.387 116.956 114.554 0.025 0.000 2.618 117 T HA 0.683 5.044 4.350 0.018 0.000 0.286 117 T C -0.580 174.136 174.700 0.026 0.000 1.027 117 T CA 0.191 62.304 62.100 0.021 0.000 1.063 117 T CB 1.988 70.865 68.868 0.015 0.000 1.440 117 T HN 0.951 nan 8.240 nan 0.000 0.505 118 S N -0.127 115.587 115.700 0.022 0.000 2.634 118 S HA 0.752 5.232 4.470 0.018 0.000 0.296 118 S C 1.373 175.985 174.600 0.020 0.000 1.104 118 S CA -0.094 58.120 58.200 0.024 0.000 0.920 118 S CB 1.188 64.404 63.200 0.026 0.000 1.111 118 S HN 1.110 nan 8.310 nan 0.000 0.493 119 A N 1.347 124.180 122.820 0.021 0.000 1.940 119 A HA 0.145 4.476 4.320 0.018 0.000 0.219 119 A C 2.057 179.654 177.584 0.022 0.000 1.176 119 A CA 1.963 54.011 52.037 0.019 0.000 0.631 119 A CB -1.726 17.287 19.000 0.022 0.000 0.814 119 A HN 1.268 nan 8.150 nan 0.000 0.446 120 G N -0.437 108.378 108.800 0.025 0.000 2.402 120 G HA2 -0.195 3.776 3.960 0.018 0.000 0.216 120 G HA3 -0.195 3.776 3.960 0.018 0.000 0.216 120 G C 1.126 176.039 174.900 0.022 0.000 1.162 120 G CA 1.125 46.240 45.100 0.024 0.000 0.777 120 G HN 0.448 nan 8.290 nan 0.000 0.539 121 D N 0.462 120.874 120.400 0.020 0.000 2.178 121 D HA -0.036 4.614 4.640 0.018 0.000 0.201 121 D C 2.522 178.832 176.300 0.017 0.000 0.980 121 D CA 0.413 54.423 54.000 0.017 0.000 0.842 121 D CB -0.137 40.672 40.800 0.016 0.000 0.948 121 D HN 0.285 nan 8.370 nan 0.000 0.472 122 L N -0.530 120.703 121.223 0.017 0.000 2.291 122 L HA -0.021 4.330 4.340 0.018 0.000 0.214 122 L C 0.620 177.501 176.870 0.018 0.000 1.120 122 L CA 0.296 55.145 54.840 0.015 0.000 0.799 122 L CB 0.273 42.339 42.059 0.011 0.000 0.925 122 L HN -0.025 nan 8.230 nan 0.000 0.446 123 L N 0.667 121.904 121.223 0.023 0.000 2.480 123 L HA 0.437 4.787 4.340 0.018 0.000 0.253 123 L C -2.497 174.393 176.870 0.033 0.000 1.324 123 L CA -1.636 53.222 54.840 0.030 0.000 0.916 123 L CB 0.735 42.816 42.059 0.037 0.000 1.160 123 L HN -0.236 nan 8.230 nan 0.000 0.503 124 P HA 0.184 nan 4.420 nan 0.000 0.268 124 P C -0.587 176.734 177.300 0.034 0.000 1.205 124 P CA 0.128 63.245 63.100 0.027 0.000 0.771 124 P CB 0.418 32.132 31.700 0.022 0.000 0.858 125 D N -0.360 120.059 120.400 0.033 0.000 2.803 125 D HA -0.175 4.475 4.640 0.018 0.000 0.233 125 D C 0.173 176.508 176.300 0.058 0.000 1.182 125 D CA 0.975 54.998 54.000 0.038 0.000 0.726 125 D CB -0.756 40.065 40.800 0.036 0.000 0.987 125 D HN 0.497 nan 8.370 nan 0.000 0.412 126 A N 0.418 123.273 122.820 0.058 0.000 2.366 126 A HA 0.467 4.798 4.320 0.018 0.000 0.249 126 A C 0.374 178.032 177.584 0.123 0.000 1.084 126 A CA -0.398 51.694 52.037 0.091 0.000 0.794 126 A CB 0.516 19.560 19.000 0.073 0.000 1.034 126 A HN 0.263 nan 8.150 nan 0.000 0.491 127 F N 0.000 119.959 119.950 0.015 0.000 2.286 127 F HA 0.000 4.530 4.527 0.006 0.000 0.279 127 F CA 0.000 58.009 58.000 0.015 0.000 1.383 127 F CB 0.000 39.010 39.000 0.016 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574