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 1swr_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.818 174.900 -0.136 0.000 0.946 16 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 17 I N 1.464 121.752 120.570 -0.468 0.000 2.584 17 I HA 0.039 4.203 4.170 -0.010 0.000 0.255 17 I C 1.234 177.335 176.117 -0.027 0.000 1.145 17 I CA 0.791 61.909 61.300 -0.304 0.000 1.462 17 I CB -0.128 37.472 38.000 -0.668 0.000 1.102 17 I HN -0.037 nan 8.210 nan 0.000 0.433 18 T N 1.995 116.438 114.554 -0.183 0.000 2.908 18 T HA 0.394 4.738 4.350 -0.010 0.000 0.301 18 T C 0.361 174.968 174.700 -0.154 0.000 1.019 18 T CA 0.863 62.857 62.100 -0.176 0.000 1.152 18 T CB 0.616 69.379 68.868 -0.175 0.000 0.966 18 T HN 0.684 nan 8.240 nan 0.000 0.540 19 G N 2.509 111.179 108.800 -0.216 0.000 2.302 19 G HA2 0.166 4.120 3.960 -0.010 0.000 0.276 19 G HA3 0.166 4.120 3.960 -0.010 0.000 0.276 19 G C -0.859 173.805 174.900 -0.393 0.000 1.316 19 G CA -0.919 43.992 45.100 -0.314 0.000 0.988 19 G HN 0.696 nan 8.290 nan 0.000 0.479 20 T N 0.977 115.239 114.554 -0.488 0.000 2.758 20 T HA 0.616 4.960 4.350 -0.010 0.000 0.285 20 T C -1.027 173.305 174.700 -0.614 0.000 0.981 20 T CA 0.159 61.978 62.100 -0.468 0.000 0.965 20 T CB 0.655 69.309 68.868 -0.356 0.000 0.927 20 T HN 0.474 nan 8.240 nan 0.000 0.448 21 W N 2.041 123.057 121.300 -0.474 0.000 2.799 21 W HA 0.688 5.343 4.660 -0.009 0.000 0.349 21 W C -1.105 175.204 176.519 -0.349 0.000 1.100 21 W CA -0.958 56.259 57.345 -0.213 0.000 1.174 21 W CB 1.132 30.655 29.460 0.104 0.000 1.427 21 W HN 0.529 nan 8.180 nan 0.000 0.547 22 Y N 1.703 122.318 120.300 0.525 0.000 2.477 22 Y HA 0.311 4.855 4.550 -0.010 0.000 0.347 22 Y C 0.346 176.363 175.900 0.195 0.000 0.981 22 Y CA -1.366 56.922 58.100 0.313 0.000 1.033 22 Y CB 1.313 39.864 38.460 0.152 0.000 1.245 22 Y HN 0.413 nan 8.280 nan 0.000 0.455 23 N N 0.745 119.477 118.700 0.052 0.000 2.491 23 N HA 0.077 4.812 4.740 -0.010 0.000 0.279 23 N C 0.831 176.313 175.510 -0.047 0.000 1.236 23 N CA -0.736 52.125 53.050 -0.316 0.000 0.982 23 N CB 0.432 38.443 38.487 -0.793 0.000 1.194 23 N HN 0.664 nan 8.380 nan 0.000 0.582 24 Q N -0.275 119.494 119.800 -0.053 0.000 2.443 24 Q HA -0.076 4.258 4.340 -0.010 0.000 0.213 24 Q C 0.858 176.873 176.000 0.025 0.000 0.982 24 Q CA 1.414 57.226 55.803 0.014 0.000 0.894 24 Q CB -0.606 28.149 28.738 0.028 0.000 0.947 24 Q HN 0.758 nan 8.270 nan 0.000 0.480 25 L N -0.518 120.722 121.223 0.028 0.000 2.567 25 L HA 0.286 4.620 4.340 -0.010 0.000 0.225 25 L C 1.186 178.091 176.870 0.058 0.000 1.119 25 L CA 0.373 55.240 54.840 0.045 0.000 0.871 25 L CB 0.029 42.122 42.059 0.058 0.000 1.036 25 L HN 0.422 nan 8.230 nan 0.000 0.459 26 G N -0.402 108.444 108.800 0.076 0.000 2.141 26 G HA2 -0.253 3.702 3.960 -0.010 0.000 0.242 26 G HA3 -0.253 3.702 3.960 -0.010 0.000 0.242 26 G C 0.275 175.271 174.900 0.161 0.000 0.982 26 G CA 0.191 45.353 45.100 0.103 0.000 0.662 26 G HN 0.282 nan 8.290 nan 0.000 0.527 27 S N 0.289 116.081 115.700 0.152 0.000 2.585 27 S HA 0.571 5.036 4.470 -0.010 0.000 0.273 27 S C 0.462 175.116 174.600 0.090 0.000 1.339 27 S CA 0.513 58.786 58.200 0.122 0.000 1.028 27 S CB 1.334 64.651 63.200 0.197 0.000 0.906 27 S HN 0.418 nan 8.310 nan 0.000 0.528 28 T N 3.166 117.674 114.554 -0.077 0.000 2.770 28 T HA 0.422 4.766 4.350 -0.010 0.000 0.283 28 T C -1.132 173.370 174.700 -0.329 0.000 0.988 28 T CA -0.268 61.754 62.100 -0.130 0.000 0.957 28 T CB 0.254 69.115 68.868 -0.012 0.000 0.930 28 T HN 0.420 nan 8.240 nan 0.000 0.443 29 F N 5.219 124.907 119.950 -0.436 0.000 2.366 29 F HA 0.611 5.133 4.527 -0.009 0.000 0.366 29 F C -1.115 174.505 175.800 -0.299 0.000 1.096 29 F CA -2.048 55.691 58.000 -0.434 0.000 1.060 29 F CB 0.143 38.894 39.000 -0.416 0.000 1.282 29 F HN 0.432 nan 8.300 nan 0.000 0.450 30 I N 7.246 127.600 120.570 -0.360 0.000 2.354 30 I HA 0.436 4.600 4.170 -0.010 0.000 0.286 30 I C -0.917 174.880 176.117 -0.532 0.000 1.007 30 I CA -0.752 60.303 61.300 -0.409 0.000 1.167 30 I CB 1.352 39.213 38.000 -0.232 0.000 1.320 30 I HN 0.269 nan 8.210 nan 0.000 0.458 31 V N 2.903 122.428 119.914 -0.648 0.000 2.914 31 V HA 0.609 4.723 4.120 -0.010 0.000 0.314 31 V C -0.170 175.702 176.094 -0.371 0.000 1.084 31 V CA -0.608 61.317 62.300 -0.625 0.000 0.963 31 V CB 1.950 33.208 31.823 -0.943 0.000 1.025 31 V HN 0.601 nan 8.190 nan 0.000 0.432 32 T N 2.703 117.083 114.554 -0.290 0.000 2.833 32 T HA 0.657 5.002 4.350 -0.010 0.000 0.297 32 T C -0.051 174.533 174.700 -0.192 0.000 1.015 32 T CA -0.139 61.839 62.100 -0.205 0.000 0.963 32 T CB 1.303 70.090 68.868 -0.136 0.000 0.955 32 T HN 1.114 nan 8.240 nan 0.000 0.449 33 A N 3.092 125.774 122.820 -0.230 0.000 2.279 33 A HA 0.707 5.021 4.320 -0.010 0.000 0.306 33 A C 0.851 178.424 177.584 -0.018 0.000 1.300 33 A CA -0.551 51.337 52.037 -0.248 0.000 0.925 33 A CB 0.084 18.723 19.000 -0.602 0.000 1.152 33 A HN 0.887 nan 8.150 nan 0.000 0.544 34 G N 0.548 109.425 108.800 0.128 0.000 2.507 34 G HA2 0.478 4.433 3.960 -0.010 0.000 0.271 34 G HA3 0.478 4.433 3.960 -0.010 0.000 0.271 34 G C 0.990 175.990 174.900 0.166 0.000 1.189 34 G CA 0.086 45.255 45.100 0.115 0.000 0.859 34 G HN 1.238 nan 8.290 nan 0.000 0.542 35 A N 0.564 123.432 122.820 0.080 0.000 2.121 35 A HA -0.008 4.306 4.320 -0.010 0.000 0.218 35 A C 1.705 179.289 177.584 0.001 0.000 1.154 35 A CA 1.882 53.950 52.037 0.051 0.000 0.679 35 A CB -0.275 18.741 19.000 0.026 0.000 0.795 35 A HN 0.661 nan 8.150 nan 0.000 0.458 36 D N -2.461 117.939 120.400 -0.001 0.000 2.340 36 D HA 0.340 4.974 4.640 -0.010 0.000 0.220 36 D C 1.143 177.389 176.300 -0.091 0.000 1.039 36 D CA 0.795 54.774 54.000 -0.036 0.000 0.866 36 D CB -0.061 40.734 40.800 -0.010 0.000 0.913 36 D HN 0.543 nan 8.370 nan 0.000 0.523 37 G N -0.462 108.250 108.800 -0.145 0.000 2.176 37 G HA2 -0.143 3.811 3.960 -0.010 0.000 0.232 37 G HA3 -0.143 3.811 3.960 -0.010 0.000 0.232 37 G C 0.406 175.313 174.900 0.013 0.000 0.986 37 G CA -0.219 44.659 45.100 -0.370 0.000 0.643 37 G HN 0.734 nan 8.290 nan 0.000 0.522 38 A N 0.194 123.093 122.820 0.132 0.000 2.409 38 A HA 0.708 5.023 4.320 -0.010 0.000 0.262 38 A C -0.127 177.575 177.584 0.197 0.000 1.113 38 A CA 0.142 52.267 52.037 0.147 0.000 0.790 38 A CB 0.690 19.737 19.000 0.078 0.000 1.046 38 A HN 0.865 nan 8.150 nan 0.000 0.496 39 L N 2.928 124.238 121.223 0.146 0.000 2.305 39 L HA 0.664 4.998 4.340 -0.010 0.000 0.284 39 L C 0.550 177.426 176.870 0.010 0.000 1.013 39 L CA 0.428 55.297 54.840 0.049 0.000 0.819 39 L CB 1.581 43.696 42.059 0.094 0.000 1.227 39 L HN 0.923 nan 8.230 nan 0.000 0.417 40 T N 0.251 114.770 114.554 -0.059 0.000 2.900 40 T HA 0.986 5.331 4.350 -0.010 0.000 0.303 40 T C -0.257 174.373 174.700 -0.115 0.000 1.142 40 T CA -0.148 61.920 62.100 -0.053 0.000 1.007 40 T CB 2.269 71.120 68.868 -0.029 0.000 1.156 40 T HN 0.962 nan 8.240 nan 0.000 0.490 41 G N 0.873 109.622 108.800 -0.085 0.000 2.367 41 G HA2 0.532 4.486 3.960 -0.010 0.000 0.272 41 G HA3 0.532 4.486 3.960 -0.010 0.000 0.272 41 G C -0.758 174.120 174.900 -0.036 0.000 1.271 41 G CA -0.046 44.988 45.100 -0.110 0.000 0.893 41 G HN 1.678 nan 8.290 nan 0.000 0.485 42 T N -2.652 111.884 114.554 -0.030 0.000 2.906 42 T HA 0.717 5.061 4.350 -0.010 0.000 0.295 42 T C -1.578 173.205 174.700 0.138 0.000 1.061 42 T CA -0.644 61.493 62.100 0.061 0.000 1.000 42 T CB 2.514 71.408 68.868 0.043 0.000 1.103 42 T HN 1.060 nan 8.240 nan 0.000 0.486 43 Y N 0.212 120.583 120.300 0.119 0.000 2.425 43 Y HA 0.595 5.139 4.550 -0.010 0.000 0.344 43 Y C -0.372 175.722 175.900 0.323 0.000 0.969 43 Y CA -0.767 57.447 58.100 0.191 0.000 1.052 43 Y CB 2.073 40.621 38.460 0.146 0.000 1.215 43 Y HN 0.930 nan 8.280 nan 0.000 0.451 44 E N 3.372 123.623 120.200 0.086 0.000 2.220 44 E HA 0.315 4.659 4.350 -0.010 0.000 0.256 44 E C -1.348 175.400 176.600 0.248 0.000 0.881 44 E CA -0.430 56.133 56.400 0.271 0.000 0.766 44 E CB 1.247 31.038 29.700 0.151 0.000 1.187 44 E HN 0.524 nan 8.360 nan 0.000 0.419 45 S N 2.532 118.538 115.700 0.510 0.000 2.523 45 S HA 0.379 4.844 4.470 -0.010 0.000 0.275 45 S C 0.794 175.506 174.600 0.187 0.000 1.281 45 S CA 0.126 58.556 58.200 0.383 0.000 1.050 45 S CB 1.187 64.505 63.200 0.198 0.000 0.937 45 S HN 0.660 nan 8.310 nan 0.000 0.492 46 A N 4.086 126.988 122.820 0.136 0.000 2.123 46 A HA 0.332 4.646 4.320 -0.010 0.000 0.214 46 A C 0.784 178.389 177.584 0.036 0.000 1.152 46 A CA 0.775 52.861 52.037 0.082 0.000 0.728 46 A CB -0.270 18.776 19.000 0.077 0.000 0.814 46 A HN 1.027 nan 8.150 nan 0.000 0.464 47 V N -5.479 114.437 119.914 0.003 0.000 3.141 47 V HA 0.892 5.006 4.120 -0.010 0.000 0.312 47 V C 0.413 176.421 176.094 -0.144 0.000 1.157 47 V CA -0.319 61.948 62.300 -0.054 0.000 1.041 47 V CB 0.741 32.532 31.823 -0.053 0.000 1.071 47 V HN 1.888 nan 8.190 nan 0.000 0.441 48 G N 1.769 110.477 108.800 -0.154 0.000 2.632 48 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.224 48 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.224 48 G C -0.279 174.510 174.900 -0.183 0.000 1.341 48 G CA 0.292 45.258 45.100 -0.223 0.000 0.880 48 G HN 1.720 nan 8.290 nan 0.000 0.566 49 N N 1.554 120.117 118.700 -0.229 0.000 3.124 49 N HA 0.605 5.339 4.740 -0.010 0.000 0.284 49 N C 0.033 175.479 175.510 -0.107 0.000 1.209 49 N CA 1.067 54.036 53.050 -0.135 0.000 1.149 49 N CB -0.445 37.973 38.487 -0.116 0.000 1.434 49 N HN 1.586 nan 8.380 nan 0.000 0.529 50 A N 1.600 124.407 122.820 -0.021 0.000 2.594 50 A HA 0.566 4.880 4.320 -0.010 0.000 0.296 50 A C -1.351 176.371 177.584 0.231 0.000 1.056 50 A CA -0.890 51.244 52.037 0.162 0.000 0.693 50 A CB 1.038 20.002 19.000 -0.060 0.000 1.278 50 A HN 0.494 nan 8.150 nan 0.000 0.408 51 E N 1.304 121.733 120.200 0.381 0.000 2.343 51 E HA 0.710 5.054 4.350 -0.010 0.000 0.278 51 E C -0.030 176.710 176.600 0.233 0.000 0.910 51 E CA -0.077 56.455 56.400 0.220 0.000 0.757 51 E CB 1.740 31.487 29.700 0.078 0.000 1.218 51 E HN 1.891 nan 8.360 nan 0.000 0.435 52 S N 0.732 116.510 115.700 0.130 0.000 3.486 52 S HA -0.233 4.231 4.470 -0.010 0.000 0.632 52 S C -0.380 174.318 174.600 0.164 0.000 2.553 52 S CA 0.757 58.996 58.200 0.066 0.000 2.974 52 S CB -0.380 62.773 63.200 -0.079 0.000 0.320 52 S HN 0.755 nan 8.310 nan 0.000 1.613 53 R N 0.085 120.625 120.500 0.067 0.000 2.368 53 R HA 0.646 4.980 4.340 -0.010 0.000 0.302 53 R C -1.293 174.960 176.300 -0.078 0.000 1.002 53 R CA -0.114 56.047 56.100 0.103 0.000 0.929 53 R CB 0.773 31.117 30.300 0.074 0.000 1.073 53 R HN 0.438 nan 8.270 nan 0.000 0.464 54 Y N 0.828 121.230 120.300 0.169 0.000 2.485 54 Y HA 0.340 4.884 4.550 -0.009 0.000 0.345 54 Y C -0.087 175.831 175.900 0.031 0.000 0.998 54 Y CA -1.034 57.114 58.100 0.080 0.000 1.059 54 Y CB 1.532 39.983 38.460 -0.014 0.000 1.234 54 Y HN 0.173 nan 8.280 nan 0.000 0.461 55 V N 4.787 124.781 119.914 0.134 0.000 2.637 55 V HA 0.180 4.294 4.120 -0.010 0.000 0.296 55 V C -0.111 176.023 176.094 0.066 0.000 1.046 55 V CA -0.182 62.162 62.300 0.073 0.000 1.066 55 V CB 0.245 32.091 31.823 0.039 0.000 0.968 55 V HN 0.589 nan 8.190 nan 0.000 0.483 56 L N 3.158 124.424 121.223 0.071 0.000 2.323 56 L HA 1.040 5.374 4.340 -0.010 0.000 0.265 56 L C -0.400 176.522 176.870 0.087 0.000 1.012 56 L CA -0.193 54.707 54.840 0.099 0.000 0.820 56 L CB 2.414 44.559 42.059 0.145 0.000 1.334 56 L HN 0.544 nan 8.230 nan 0.000 0.427 57 T N 0.072 114.709 114.554 0.138 0.000 2.923 57 T HA 0.862 5.206 4.350 -0.010 0.000 0.311 57 T C -0.569 174.252 174.700 0.201 0.000 1.183 57 T CA 0.150 62.325 62.100 0.126 0.000 1.020 57 T CB 1.448 70.364 68.868 0.081 0.000 1.165 57 T HN 1.331 nan 8.240 nan 0.000 0.482 58 G N 2.535 111.451 108.800 0.193 0.000 2.706 58 G HA2 0.751 4.705 3.960 -0.010 0.000 0.307 58 G HA3 0.751 4.705 3.960 -0.010 0.000 0.307 58 G C -1.923 173.097 174.900 0.199 0.000 1.307 58 G CA -0.763 44.484 45.100 0.245 0.000 0.790 58 G HN 0.720 nan 8.290 nan 0.000 0.503 59 R N -1.119 119.516 120.500 0.225 0.000 2.740 59 R HA 0.566 4.900 4.340 -0.010 0.000 0.273 59 R C -1.693 174.779 176.300 0.287 0.000 0.998 59 R CA -0.632 55.590 56.100 0.202 0.000 0.900 59 R CB 1.825 32.188 30.300 0.105 0.000 1.223 59 R HN 0.872 nan 8.270 nan 0.000 0.466 60 Y N -2.106 118.227 120.300 0.055 0.000 2.615 60 Y HA 0.434 4.978 4.550 -0.010 0.000 0.341 60 Y C -0.820 175.101 175.900 0.036 0.000 1.089 60 Y CA -1.680 56.452 58.100 0.053 0.000 1.049 60 Y CB 0.928 39.410 38.460 0.036 0.000 1.296 60 Y HN 0.451 nan 8.280 nan 0.000 0.470 61 D N 1.242 121.622 120.400 -0.033 0.000 2.342 61 D HA 0.133 4.767 4.640 -0.010 0.000 0.260 61 D C 0.658 176.803 176.300 -0.258 0.000 1.278 61 D CA 0.500 54.426 54.000 -0.124 0.000 0.910 61 D CB 0.842 41.656 40.800 0.023 0.000 1.079 61 D HN 0.677 nan 8.370 nan 0.000 0.496 62 S N 2.361 117.779 115.700 -0.470 0.000 2.561 62 S HA 0.151 4.615 4.470 -0.010 0.000 0.225 62 S C 0.885 175.426 174.600 -0.098 0.000 0.977 62 S CA -0.031 57.925 58.200 -0.408 0.000 0.926 62 S CB 0.233 63.189 63.200 -0.407 0.000 0.769 62 S HN 0.506 nan 8.310 nan 0.000 0.533 63 A N 2.591 125.375 122.820 -0.060 0.000 3.127 63 A HA 0.598 4.912 4.320 -0.010 0.000 0.319 63 A C -2.771 174.827 177.584 0.024 0.000 1.104 63 A CA -1.367 50.669 52.037 -0.003 0.000 0.802 63 A CB 0.673 19.665 19.000 -0.014 0.000 1.193 63 A HN 0.290 nan 8.150 nan 0.000 0.479 64 P HA 0.472 nan 4.420 nan 0.000 0.276 64 P C 0.412 177.749 177.300 0.062 0.000 1.244 64 P CA -0.047 63.098 63.100 0.075 0.000 0.801 64 P CB 1.102 32.875 31.700 0.122 0.000 1.006 65 A N 1.432 124.286 122.820 0.058 0.000 2.455 65 A HA 0.299 4.613 4.320 -0.010 0.000 0.244 65 A C 1.104 178.720 177.584 0.053 0.000 1.099 65 A CA 0.680 52.745 52.037 0.048 0.000 0.786 65 A CB -0.725 18.301 19.000 0.042 0.000 1.051 65 A HN 0.663 nan 8.150 nan 0.000 0.508 66 T N -2.498 112.082 114.554 0.043 0.000 3.200 66 T HA 0.205 4.549 4.350 -0.010 0.000 0.284 66 T C -0.047 174.676 174.700 0.038 0.000 1.009 66 T CA 0.428 62.554 62.100 0.044 0.000 0.907 66 T CB -0.177 68.714 68.868 0.038 0.000 1.120 66 T HN 0.653 nan 8.240 nan 0.000 0.534 67 D N 1.257 121.679 120.400 0.036 0.000 2.336 67 D HA 0.281 4.915 4.640 -0.010 0.000 0.229 67 D C 1.705 178.024 176.300 0.032 0.000 1.061 67 D CA 0.418 54.436 54.000 0.031 0.000 0.875 67 D CB -0.628 40.189 40.800 0.027 0.000 0.904 67 D HN 0.545 nan 8.370 nan 0.000 0.525 68 G N -0.554 108.269 108.800 0.039 0.000 2.175 68 G HA2 -0.278 3.677 3.960 -0.010 0.000 0.244 68 G HA3 -0.278 3.677 3.960 -0.010 0.000 0.244 68 G C 0.413 175.338 174.900 0.041 0.000 0.982 68 G CA 0.110 45.233 45.100 0.039 0.000 0.641 68 G HN 0.398 nan 8.290 nan 0.000 0.527 69 S N 0.486 116.213 115.700 0.046 0.000 2.573 69 S HA 0.509 4.973 4.470 -0.010 0.000 0.277 69 S C 1.263 175.903 174.600 0.067 0.000 1.346 69 S CA 0.350 58.581 58.200 0.051 0.000 1.034 69 S CB 1.018 64.249 63.200 0.051 0.000 0.879 69 S HN 1.237 nan 8.310 nan 0.000 0.528 70 G N 0.898 109.739 108.800 0.068 0.000 2.563 70 G HA2 0.426 4.380 3.960 -0.010 0.000 0.283 70 G HA3 0.426 4.380 3.960 -0.010 0.000 0.283 70 G C -0.714 174.270 174.900 0.140 0.000 1.309 70 G CA -0.522 44.634 45.100 0.093 0.000 1.022 70 G HN 0.588 nan 8.290 nan 0.000 0.501 71 T N 0.871 115.552 114.554 0.212 0.000 2.753 71 T HA 0.540 4.884 4.350 -0.010 0.000 0.297 71 T C 0.553 175.382 174.700 0.215 0.000 0.981 71 T CA -0.028 62.215 62.100 0.238 0.000 0.956 71 T CB 0.965 70.031 68.868 0.330 0.000 0.936 71 T HN 0.794 nan 8.240 nan 0.000 0.463 72 A N 4.313 127.233 122.820 0.167 0.000 2.488 72 A HA 0.572 4.887 4.320 -0.010 0.000 0.249 72 A C -0.143 177.558 177.584 0.194 0.000 1.083 72 A CA -0.188 51.940 52.037 0.150 0.000 0.768 72 A CB -0.413 18.651 19.000 0.105 0.000 1.017 72 A HN 0.736 nan 8.150 nan 0.000 0.496 73 L N -0.188 121.155 121.223 0.200 0.000 2.502 73 L HA 1.060 5.395 4.340 -0.010 0.000 0.253 73 L C -0.060 176.943 176.870 0.222 0.000 1.070 73 L CA -0.407 54.584 54.840 0.251 0.000 0.871 73 L CB 0.937 43.173 42.059 0.296 0.000 1.487 73 L HN 1.136 nan 8.230 nan 0.000 0.408 74 G N -1.392 107.574 108.800 0.276 0.000 2.703 74 G HA2 0.654 4.608 3.960 -0.010 0.000 0.294 74 G HA3 0.654 4.608 3.960 -0.010 0.000 0.294 74 G C -2.494 172.634 174.900 0.380 0.000 1.451 74 G CA -0.127 45.097 45.100 0.206 0.000 0.869 74 G HN 1.409 nan 8.290 nan 0.000 0.516 75 W N -0.335 121.033 121.300 0.114 0.000 3.074 75 W HA 0.798 5.453 4.660 -0.008 0.000 0.332 75 W C -1.144 175.478 176.519 0.172 0.000 1.253 75 W CA -1.245 56.158 57.345 0.097 0.000 1.180 75 W CB 1.104 30.583 29.460 0.031 0.000 1.445 75 W HN 0.596 nan 8.180 nan 0.000 0.573 76 T N 1.900 116.628 114.554 0.290 0.000 2.876 76 T HA 0.629 4.974 4.350 -0.010 0.000 0.289 76 T C -1.464 173.329 174.700 0.154 0.000 1.014 76 T CA -0.646 61.543 62.100 0.148 0.000 0.986 76 T CB 1.853 70.759 68.868 0.063 0.000 1.021 76 T HN 0.438 nan 8.240 nan 0.000 0.458 77 V N 2.206 122.120 119.914 0.000 0.000 2.483 77 V HA 0.696 4.810 4.120 -0.010 0.000 0.297 77 V C 0.012 175.772 176.094 -0.556 0.000 1.027 77 V CA -1.052 61.041 62.300 -0.345 0.000 0.855 77 V CB 1.517 32.894 31.823 -0.743 0.000 0.995 77 V HN 1.106 nan 8.190 nan 0.000 0.424 78 A N 4.265 126.863 122.820 -0.371 0.000 2.309 78 A HA 0.487 4.801 4.320 -0.010 0.000 0.290 78 A C -0.439 176.949 177.584 -0.325 0.000 1.206 78 A CA -0.303 51.584 52.037 -0.250 0.000 0.850 78 A CB 0.023 18.988 19.000 -0.057 0.000 1.118 78 A HN 0.926 nan 8.150 nan 0.000 0.523 79 W N 2.780 124.037 121.300 -0.071 0.000 1.564 79 W HA 0.342 4.996 4.660 -0.010 0.000 0.448 79 W C 0.800 177.379 176.519 0.100 0.000 0.601 79 W CA 0.048 57.256 57.345 -0.228 0.000 2.326 79 W CB 0.078 29.342 29.460 -0.327 0.000 1.355 79 W HN 0.649 nan 8.180 nan 0.000 0.382 80 K N 2.666 123.306 120.400 0.400 0.000 2.427 80 K HA 0.379 4.694 4.320 -0.010 0.000 0.252 80 K C -0.361 176.420 176.600 0.301 0.000 0.931 80 K CA -0.560 55.935 56.287 0.346 0.000 0.793 80 K CB 1.088 33.676 32.500 0.146 0.000 1.211 80 K HN 0.151 nan 8.250 nan 0.000 0.426 81 N N 1.545 120.321 118.700 0.127 0.000 3.506 81 N HA 0.195 4.929 4.740 -0.010 0.000 0.331 81 N C -0.268 175.134 175.510 -0.179 0.000 1.631 81 N CA -0.683 52.289 53.050 -0.130 0.000 0.786 81 N CB -0.044 38.163 38.487 -0.466 0.000 2.023 81 N HN 0.444 nan 8.380 nan 0.000 0.621 82 N N -1.271 117.187 118.700 -0.402 0.000 2.381 82 N HA 0.013 4.747 4.740 -0.010 0.000 0.182 82 N C 0.301 175.497 175.510 -0.524 0.000 1.025 82 N CA 1.071 53.798 53.050 -0.539 0.000 0.888 82 N CB -0.252 37.750 38.487 -0.810 0.000 0.965 82 N HN 0.506 nan 8.380 nan 0.000 0.438 83 Y N -0.811 119.469 120.300 -0.033 0.000 2.535 83 Y HA 0.356 4.900 4.550 -0.010 0.000 0.266 83 Y C 1.063 176.981 175.900 0.030 0.000 1.088 83 Y CA -0.213 57.886 58.100 -0.002 0.000 1.285 83 Y CB 0.642 39.098 38.460 -0.007 0.000 1.166 83 Y HN -0.188 nan 8.280 nan 0.000 0.525 84 R N 0.529 121.142 120.500 0.188 0.000 2.692 84 R HA 0.351 4.685 4.340 -0.010 0.000 0.269 84 R C -2.129 174.264 176.300 0.155 0.000 1.030 84 R CA -0.716 55.488 56.100 0.173 0.000 0.882 84 R CB 1.501 31.942 30.300 0.234 0.000 1.250 84 R HN 0.011 nan 8.270 nan 0.000 0.465 85 N N 1.424 120.148 118.700 0.041 0.000 2.519 85 N HA 0.338 5.073 4.740 -0.010 0.000 0.286 85 N C -0.626 174.739 175.510 -0.243 0.000 1.079 85 N CA -0.090 52.911 53.050 -0.083 0.000 0.878 85 N CB 2.147 40.501 38.487 -0.222 0.000 1.375 85 N HN 0.665 nan 8.380 nan 0.000 0.514 86 A N 2.226 124.999 122.820 -0.079 0.000 2.208 86 A HA 0.099 4.413 4.320 -0.010 0.000 0.209 86 A C 0.051 177.623 177.584 -0.020 0.000 1.161 86 A CA 0.283 52.286 52.037 -0.057 0.000 0.782 86 A CB -0.587 18.401 19.000 -0.020 0.000 0.816 86 A HN 0.824 nan 8.150 nan 0.000 0.477 87 H N 0.294 119.431 119.070 0.111 0.000 2.677 87 H HA -0.143 4.407 4.556 -0.010 0.000 0.321 87 H C 0.082 175.459 175.328 0.082 0.000 1.171 87 H CA 0.860 56.960 56.048 0.085 0.000 1.139 87 H CB -2.146 27.650 29.762 0.057 0.000 1.515 87 H HN 0.801 nan 8.280 nan 0.000 0.423 88 S N -1.668 114.151 115.700 0.199 0.000 2.625 88 S HA 0.927 5.391 4.470 -0.010 0.000 0.271 88 S C -0.685 174.079 174.600 0.273 0.000 1.161 88 S CA -0.463 57.852 58.200 0.193 0.000 0.820 88 S CB 3.199 66.478 63.200 0.131 0.000 1.137 88 S HN 0.937 nan 8.310 nan 0.000 0.470 89 A N 0.668 123.612 122.820 0.207 0.000 2.520 89 A HA 0.822 5.136 4.320 -0.010 0.000 0.298 89 A C -0.606 177.022 177.584 0.073 0.000 1.051 89 A CA -0.676 51.425 52.037 0.107 0.000 0.690 89 A CB 1.714 20.720 19.000 0.009 0.000 1.281 89 A HN 0.804 nan 8.150 nan 0.000 0.402 90 T N 1.963 116.521 114.554 0.007 0.000 2.855 90 T HA 0.727 5.072 4.350 -0.010 0.000 0.281 90 T C -0.059 174.417 174.700 -0.373 0.000 1.007 90 T CA -0.008 61.933 62.100 -0.264 0.000 1.009 90 T CB 1.352 69.892 68.868 -0.547 0.000 0.983 90 T HN 1.045 nan 8.240 nan 0.000 0.455 91 T N 0.360 114.670 114.554 -0.406 0.000 2.824 91 T HA 0.610 4.954 4.350 -0.010 0.000 0.282 91 T C -0.947 173.485 174.700 -0.447 0.000 0.993 91 T CA -0.882 61.039 62.100 -0.299 0.000 0.967 91 T CB 1.073 69.856 68.868 -0.142 0.000 0.960 91 T HN 0.535 nan 8.240 nan 0.000 0.441 92 W N 1.681 122.586 121.300 -0.657 0.000 2.520 92 W HA 0.596 5.251 4.660 -0.009 0.000 0.323 92 W C 0.119 176.308 176.519 -0.549 0.000 1.062 92 W CA -0.891 56.031 57.345 -0.705 0.000 1.215 92 W CB 2.192 30.750 29.460 -1.502 0.000 1.340 92 W HN 0.715 nan 8.180 nan 0.000 0.516 93 S N 1.732 117.391 115.700 -0.068 0.000 2.561 93 S HA 0.856 5.320 4.470 -0.010 0.000 0.303 93 S C -0.154 174.473 174.600 0.045 0.000 1.110 93 S CA 0.029 58.218 58.200 -0.017 0.000 1.034 93 S CB 1.338 64.529 63.200 -0.014 0.000 1.010 93 S HN 0.775 nan 8.310 nan 0.000 0.482 94 G N 2.939 111.789 108.800 0.084 0.000 2.474 94 G HA2 0.514 4.468 3.960 -0.010 0.000 0.234 94 G HA3 0.514 4.468 3.960 -0.010 0.000 0.234 94 G C -2.124 172.857 174.900 0.136 0.000 1.204 94 G CA -0.630 44.539 45.100 0.115 0.000 0.939 94 G HN 0.871 nan 8.290 nan 0.000 0.491 95 Q N -1.182 118.704 119.800 0.145 0.000 2.377 95 Q HA 0.571 4.905 4.340 -0.010 0.000 0.279 95 Q C -1.859 174.239 176.000 0.164 0.000 1.049 95 Q CA -1.046 54.851 55.803 0.156 0.000 0.825 95 Q CB 2.697 31.508 28.738 0.121 0.000 1.401 95 Q HN 0.697 nan 8.270 nan 0.000 0.404 96 Y N 1.624 121.954 120.300 0.050 0.000 2.359 96 Y HA 0.441 4.986 4.550 -0.010 0.000 0.334 96 Y C -1.132 174.806 175.900 0.064 0.000 1.058 96 Y CA -0.366 57.742 58.100 0.014 0.000 1.244 96 Y CB 1.031 39.484 38.460 -0.012 0.000 1.187 96 Y HN 0.454 nan 8.280 nan 0.000 0.510 97 V N 7.575 127.216 119.914 -0.455 0.000 2.304 97 V HA 0.518 4.632 4.120 -0.010 0.000 0.278 97 V C 0.693 176.433 176.094 -0.590 0.000 1.018 97 V CA -0.427 61.650 62.300 -0.373 0.000 0.814 97 V CB 0.419 32.167 31.823 -0.125 0.000 1.021 97 V HN 1.048 nan 8.190 nan 0.000 0.440 98 G N 2.335 110.739 108.800 -0.660 0.000 2.563 98 G HA2 0.772 4.726 3.960 -0.010 0.000 0.283 98 G HA3 0.772 4.726 3.960 -0.010 0.000 0.283 98 G C 0.343 175.194 174.900 -0.081 0.000 1.309 98 G CA 0.239 45.129 45.100 -0.350 0.000 1.022 98 G HN 1.511 nan 8.290 nan 0.000 0.501 99 G N -1.929 106.880 108.800 0.015 0.000 2.306 99 G HA2 0.398 4.352 3.960 -0.010 0.000 0.262 99 G HA3 0.398 4.352 3.960 -0.010 0.000 0.262 99 G C 1.079 176.000 174.900 0.035 0.000 1.263 99 G CA 0.741 45.857 45.100 0.026 0.000 1.088 99 G HN 1.696 nan 8.290 nan 0.000 0.489 100 A N -0.556 122.281 122.820 0.029 0.000 1.852 100 A HA 0.052 4.366 4.320 -0.010 0.000 0.217 100 A C 1.230 178.836 177.584 0.035 0.000 1.215 100 A CA 2.479 54.533 52.037 0.028 0.000 0.641 100 A CB -0.466 18.549 19.000 0.024 0.000 0.838 100 A HN 0.692 nan 8.150 nan 0.000 0.450 101 E N 0.567 120.792 120.200 0.040 0.000 1.993 101 E HA 0.502 4.846 4.350 -0.010 0.000 0.271 101 E C -0.495 176.150 176.600 0.074 0.000 1.008 101 E CA -0.042 56.394 56.400 0.060 0.000 0.814 101 E CB 0.728 30.464 29.700 0.060 0.000 1.098 101 E HN 0.477 nan 8.360 nan 0.000 0.407 102 A N 4.801 127.686 122.820 0.108 0.000 2.371 102 A HA 0.484 4.798 4.320 -0.010 0.000 0.257 102 A C 0.349 178.115 177.584 0.303 0.000 1.089 102 A CA -0.305 51.821 52.037 0.147 0.000 0.794 102 A CB 0.551 19.710 19.000 0.265 0.000 1.029 102 A HN 0.659 nan 8.150 nan 0.000 0.488 103 R N 1.476 122.093 120.500 0.195 0.000 2.680 103 R HA 0.556 4.890 4.340 -0.010 0.000 0.269 103 R C -2.262 174.068 176.300 0.051 0.000 1.026 103 R CA -0.655 55.608 56.100 0.271 0.000 0.889 103 R CB 0.795 31.220 30.300 0.207 0.000 1.241 103 R HN 0.514 nan 8.270 nan 0.000 0.463 104 I N 2.590 123.188 120.570 0.046 0.000 2.355 104 I HA 0.293 4.457 4.170 -0.010 0.000 0.288 104 I C -0.603 175.663 176.117 0.248 0.000 0.999 104 I CA -1.038 60.283 61.300 0.035 0.000 1.163 104 I CB 1.750 39.639 38.000 -0.185 0.000 1.316 104 I HN 0.401 nan 8.210 nan 0.000 0.454 105 N N 4.951 123.771 118.700 0.199 0.000 2.425 105 N HA 0.434 5.168 4.740 -0.010 0.000 0.268 105 N C -0.347 175.308 175.510 0.242 0.000 0.991 105 N CA -0.241 52.943 53.050 0.223 0.000 0.931 105 N CB 1.962 40.534 38.487 0.141 0.000 1.130 105 N HN 0.650 nan 8.380 nan 0.000 0.493 106 T N -0.999 113.748 114.554 0.321 0.000 2.916 106 T HA 0.542 4.886 4.350 -0.010 0.000 0.292 106 T C -0.474 174.372 174.700 0.243 0.000 1.064 106 T CA -0.872 61.408 62.100 0.300 0.000 1.011 106 T CB 2.054 71.195 68.868 0.455 0.000 1.152 106 T HN 0.268 nan 8.240 nan 0.000 0.510 107 Q N 0.728 120.607 119.800 0.131 0.000 2.387 107 Q HA 0.569 4.903 4.340 -0.010 0.000 0.273 107 Q C -1.110 174.868 176.000 -0.037 0.000 1.089 107 Q CA -1.008 54.789 55.803 -0.009 0.000 0.824 107 Q CB 2.521 31.213 28.738 -0.076 0.000 1.367 107 Q HN 0.847 nan 8.270 nan 0.000 0.443 108 W N 1.467 122.651 121.300 -0.195 0.000 2.975 108 W HA 0.724 5.381 4.660 -0.004 0.000 0.342 108 W C -2.027 174.292 176.519 -0.334 0.000 1.168 108 W CA -1.062 56.020 57.345 -0.438 0.000 1.141 108 W CB 0.688 29.607 29.460 -0.901 0.000 1.445 108 W HN 0.424 nan 8.180 nan 0.000 0.560 109 L N 3.569 124.823 121.223 0.051 0.000 2.349 109 L HA 0.420 4.754 4.340 -0.010 0.000 0.278 109 L C -0.819 176.092 176.870 0.067 0.000 0.996 109 L CA -0.980 53.891 54.840 0.053 0.000 0.825 109 L CB 1.689 43.723 42.059 -0.042 0.000 1.243 109 L HN 0.293 nan 8.230 nan 0.000 0.412 110 L N 3.007 124.330 121.223 0.167 0.000 2.316 110 L HA 0.582 4.916 4.340 -0.010 0.000 0.280 110 L C -0.408 176.480 176.870 0.030 0.000 1.006 110 L CA 0.274 55.131 54.840 0.028 0.000 0.836 110 L CB 1.599 43.624 42.059 -0.057 0.000 1.221 110 L HN 0.444 nan 8.230 nan 0.000 0.418 111 T N 3.454 118.018 114.554 0.017 0.000 2.767 111 T HA 0.561 4.905 4.350 -0.010 0.000 0.284 111 T C -0.106 174.617 174.700 0.038 0.000 0.973 111 T CA -0.328 61.785 62.100 0.022 0.000 0.996 111 T CB 0.912 69.788 68.868 0.014 0.000 0.927 111 T HN 0.713 nan 8.240 nan 0.000 0.456 112 S N 1.749 117.468 115.700 0.032 0.000 2.565 112 S HA 0.592 5.057 4.470 -0.010 0.000 0.290 112 S C 0.793 175.421 174.600 0.047 0.000 1.150 112 S CA -0.991 57.238 58.200 0.048 0.000 1.058 112 S CB 1.429 64.649 63.200 0.034 0.000 1.032 112 S HN 0.881 nan 8.310 nan 0.000 0.510 113 G N 2.277 111.118 108.800 0.069 0.000 2.335 113 G HA2 0.421 4.375 3.960 -0.010 0.000 0.268 113 G HA3 0.421 4.375 3.960 -0.010 0.000 0.268 113 G C 0.184 175.097 174.900 0.022 0.000 1.228 113 G CA -0.245 44.880 45.100 0.042 0.000 0.968 113 G HN 0.713 nan 8.290 nan 0.000 0.459 114 T N -0.483 114.076 114.554 0.008 0.000 2.930 114 T HA 0.737 5.081 4.350 -0.010 0.000 0.290 114 T C 0.569 175.265 174.700 -0.008 0.000 1.052 114 T CA -0.239 61.861 62.100 0.001 0.000 1.017 114 T CB 1.692 70.562 68.868 0.003 0.000 1.137 114 T HN 0.701 nan 8.240 nan 0.000 0.511 115 T N -0.448 114.101 114.554 -0.009 0.000 2.788 115 T HA 0.276 4.620 4.350 -0.010 0.000 0.287 115 T C 1.229 175.925 174.700 -0.006 0.000 1.007 115 T CA -0.141 61.953 62.100 -0.010 0.000 1.005 115 T CB 0.554 69.416 68.868 -0.010 0.000 1.012 115 T HN 0.749 nan 8.240 nan 0.000 0.530 116 E N 1.517 121.713 120.200 -0.007 0.000 2.097 116 E HA -0.145 4.199 4.350 -0.010 0.000 0.196 116 E C 2.234 178.831 176.600 -0.005 0.000 1.000 116 E CA 1.578 57.975 56.400 -0.005 0.000 0.804 116 E CB -1.325 28.372 29.700 -0.005 0.000 0.740 116 E HN 0.777 nan 8.360 nan 0.000 0.454 117 A N 0.843 123.660 122.820 -0.005 0.000 2.024 117 A HA -0.153 4.161 4.320 -0.010 0.000 0.220 117 A C 1.575 179.157 177.584 -0.004 0.000 1.164 117 A CA 1.661 53.696 52.037 -0.004 0.000 0.643 117 A CB -0.296 18.702 19.000 -0.004 0.000 0.806 117 A HN 0.225 nan 8.150 nan 0.000 0.451 118 N N -1.110 117.588 118.700 -0.003 0.000 2.184 118 N HA 0.229 4.963 4.740 -0.010 0.000 0.206 118 N C 1.413 176.922 175.510 -0.002 0.000 1.151 118 N CA 0.745 53.794 53.050 -0.002 0.000 0.878 118 N CB 0.181 38.667 38.487 -0.001 0.000 1.014 118 N HN 0.384 nan 8.380 nan 0.000 0.512 119 A N 1.242 124.060 122.820 -0.003 0.000 1.978 119 A HA -0.053 4.261 4.320 -0.010 0.000 0.220 119 A C 2.310 179.891 177.584 -0.005 0.000 1.170 119 A CA 1.778 53.813 52.037 -0.003 0.000 0.636 119 A CB -0.461 18.536 19.000 -0.004 0.000 0.810 119 A HN 0.267 nan 8.150 nan 0.000 0.448 120 A N -0.617 122.200 122.820 -0.006 0.000 2.024 120 A HA -0.113 4.201 4.320 -0.010 0.000 0.220 120 A C 1.717 179.296 177.584 -0.008 0.000 1.164 120 A CA 1.557 53.589 52.037 -0.008 0.000 0.643 120 A CB -0.201 18.794 19.000 -0.008 0.000 0.806 120 A HN 0.461 nan 8.150 nan 0.000 0.451 121 K N 0.067 120.463 120.400 -0.006 0.000 2.699 121 K HA 0.125 4.439 4.320 -0.010 0.000 0.210 121 K C 1.054 177.653 176.600 -0.002 0.000 1.076 121 K CA 0.584 56.867 56.287 -0.005 0.000 1.109 121 K CB 0.442 32.939 32.500 -0.005 0.000 0.862 121 K HN 0.566 nan 8.250 nan 0.000 0.470 122 S N -0.508 115.191 115.700 -0.001 0.000 2.436 122 S HA -0.018 4.446 4.470 -0.010 0.000 0.228 122 S C 0.927 175.530 174.600 0.006 0.000 1.014 122 S CA 0.389 58.591 58.200 0.003 0.000 0.950 122 S CB 0.052 63.254 63.200 0.003 0.000 0.784 122 S HN 0.025 nan 8.310 nan 0.000 0.504 123 T N 2.420 116.974 114.554 0.001 0.000 2.815 123 T HA 0.582 4.926 4.350 -0.010 0.000 0.289 123 T C -0.687 174.015 174.700 0.003 0.000 1.000 123 T CA -0.560 61.542 62.100 0.004 0.000 0.958 123 T CB 1.446 70.309 68.868 -0.009 0.000 0.944 123 T HN 0.182 nan 8.240 nan 0.000 0.442 124 L N 3.039 124.287 121.223 0.042 0.000 2.357 124 L HA 0.777 5.112 4.340 -0.010 0.000 0.273 124 L C -0.114 176.748 176.870 -0.013 0.000 1.080 124 L CA -0.880 53.995 54.840 0.058 0.000 0.803 124 L CB 1.556 43.727 42.059 0.186 0.000 1.174 124 L HN 0.336 nan 8.230 nan 0.000 0.443 125 V N 1.878 121.645 119.914 -0.245 0.000 2.823 125 V HA 0.990 5.104 4.120 -0.010 0.000 0.312 125 V C -0.181 175.284 176.094 -1.049 0.000 1.072 125 V CA 0.132 62.093 62.300 -0.564 0.000 0.937 125 V CB 1.861 33.484 31.823 -0.334 0.000 1.013 125 V HN 0.862 nan 8.190 nan 0.000 0.430 126 G N 3.634 111.390 108.800 -1.740 0.000 2.619 126 G HA2 0.659 4.613 3.960 -0.010 0.000 0.305 126 G HA3 0.659 4.613 3.960 -0.010 0.000 0.305 126 G C -1.691 172.472 174.900 -1.229 0.000 1.330 126 G CA -0.270 43.855 45.100 -1.626 0.000 0.789 126 G HN 1.484 nan 8.290 nan 0.000 0.487 127 H N -1.219 117.499 119.070 -0.587 0.000 2.856 127 H HA 0.755 5.306 4.556 -0.008 0.000 0.355 127 H C -1.877 173.595 175.328 0.240 0.000 1.079 127 H CA -0.982 54.988 56.048 -0.130 0.000 1.240 127 H CB 2.481 32.194 29.762 -0.081 0.000 1.701 127 H HN 0.274 nan 8.280 nan 0.000 0.527 128 D N 2.121 122.791 120.400 0.449 0.000 2.481 128 D HA 0.383 5.017 4.640 -0.010 0.000 0.244 128 D C -0.524 175.914 176.300 0.229 0.000 1.057 128 D CA -0.539 53.651 54.000 0.317 0.000 0.848 128 D CB 2.363 43.403 40.800 0.399 0.000 1.388 128 D HN 0.621 nan 8.370 nan 0.000 0.475 129 T N 1.611 116.185 114.554 0.033 0.000 2.786 129 T HA 0.469 4.813 4.350 -0.010 0.000 0.283 129 T C -0.514 174.169 174.700 -0.029 0.000 0.992 129 T CA -0.465 61.702 62.100 0.110 0.000 0.954 129 T CB 0.258 69.213 68.868 0.145 0.000 0.934 129 T HN 0.056 nan 8.240 nan 0.000 0.440 130 F N 2.505 122.601 119.950 0.244 0.000 2.443 130 F HA 0.644 5.165 4.527 -0.010 0.000 0.335 130 F C 1.149 177.220 175.800 0.452 0.000 1.104 130 F CA -0.647 57.545 58.000 0.321 0.000 1.013 130 F CB 1.825 40.967 39.000 0.237 0.000 1.136 130 F HN 0.543 nan 8.300 nan 0.000 0.470 131 T N -1.434 113.545 114.554 0.708 0.000 2.865 131 T HA 0.402 4.746 4.350 -0.010 0.000 0.294 131 T C 0.274 175.290 174.700 0.528 0.000 1.119 131 T CA -1.061 61.432 62.100 0.655 0.000 1.007 131 T CB 2.081 71.162 68.868 0.355 0.000 1.225 131 T HN 0.513 nan 8.240 nan 0.000 0.515 132 K N 0.037 120.519 120.400 0.136 0.000 2.426 132 K HA 0.238 4.552 4.320 -0.010 0.000 0.193 132 K C 1.039 177.708 176.600 0.115 0.000 1.028 132 K CA 0.167 56.364 56.287 -0.150 0.000 1.047 132 K CB 0.231 32.447 32.500 -0.474 0.000 0.821 132 K HN 0.475 nan 8.250 nan 0.000 0.513 133 V N 0.000 120.015 119.914 0.168 0.000 2.409 133 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 133 V CA 0.000 62.360 62.300 0.101 0.000 1.235 133 V CB 0.000 31.853 31.823 0.051 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556