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 1swe_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV 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 3.978 3.960 0.030 0.000 0.244 16 G C 0.000 174.810 174.900 -0.150 0.000 0.946 16 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 17 I N 2.085 122.400 120.570 -0.425 0.000 2.333 17 I HA 0.042 4.230 4.170 0.030 0.000 0.246 17 I C 1.184 177.237 176.117 -0.107 0.000 1.106 17 I CA 0.957 62.022 61.300 -0.391 0.000 1.411 17 I CB -0.441 37.143 38.000 -0.694 0.000 1.082 17 I HN 0.037 nan 8.210 nan 0.000 0.420 18 T N 1.582 116.016 114.554 -0.199 0.000 2.940 18 T HA 0.411 4.779 4.350 0.030 0.000 0.309 18 T C 0.313 174.912 174.700 -0.167 0.000 1.056 18 T CA 0.781 62.764 62.100 -0.195 0.000 1.137 18 T CB 0.952 69.710 68.868 -0.183 0.000 0.976 18 T HN 0.679 nan 8.240 nan 0.000 0.547 19 G N 2.027 110.689 108.800 -0.230 0.000 2.320 19 G HA2 0.241 4.219 3.960 0.030 0.000 0.274 19 G HA3 0.241 4.219 3.960 0.030 0.000 0.274 19 G C -0.984 173.675 174.900 -0.402 0.000 1.324 19 G CA -0.912 43.994 45.100 -0.323 0.000 0.957 19 G HN 0.703 nan 8.290 nan 0.000 0.481 20 T N 0.783 115.033 114.554 -0.507 0.000 2.771 20 T HA 0.614 4.982 4.350 0.030 0.000 0.281 20 T C -1.117 173.162 174.700 -0.702 0.000 0.982 20 T CA 0.158 61.951 62.100 -0.513 0.000 0.978 20 T CB 0.834 69.457 68.868 -0.408 0.000 0.930 20 T HN 0.471 nan 8.240 nan 0.000 0.447 21 W N 1.946 122.930 121.300 -0.526 0.000 2.761 21 W HA 0.650 5.332 4.660 0.037 0.000 0.340 21 W C -1.106 175.199 176.519 -0.357 0.000 1.072 21 W CA -0.959 56.219 57.345 -0.279 0.000 1.215 21 W CB 1.141 30.588 29.460 -0.023 0.000 1.420 21 W HN 0.543 nan 8.180 nan 0.000 0.519 22 Y N 2.238 122.819 120.300 0.470 0.000 2.446 22 Y HA 0.355 4.925 4.550 0.033 0.000 0.345 22 Y C 0.439 176.512 175.900 0.288 0.000 0.984 22 Y CA -1.240 57.048 58.100 0.312 0.000 1.058 22 Y CB 1.382 39.935 38.460 0.156 0.000 1.220 22 Y HN 0.429 nan 8.280 nan 0.000 0.455 23 N N 0.597 119.434 118.700 0.229 0.000 2.563 23 N HA 0.105 4.863 4.740 0.030 0.000 0.288 23 N C 0.709 176.233 175.510 0.023 0.000 1.246 23 N CA -0.776 52.199 53.050 -0.125 0.000 0.946 23 N CB 0.555 38.655 38.487 -0.645 0.000 1.213 23 N HN 0.628 nan 8.380 nan 0.000 0.578 24 Q N -0.092 119.701 119.800 -0.012 0.000 2.364 24 Q HA -0.043 4.315 4.340 0.030 0.000 0.209 24 Q C 1.022 177.052 176.000 0.050 0.000 0.977 24 Q CA 1.357 57.186 55.803 0.043 0.000 0.885 24 Q CB -0.554 28.216 28.738 0.054 0.000 0.941 24 Q HN 0.758 nan 8.270 nan 0.000 0.464 25 L N -0.397 120.857 121.223 0.052 0.000 2.418 25 L HA 0.188 4.546 4.340 0.030 0.000 0.218 25 L C 1.296 178.212 176.870 0.076 0.000 1.125 25 L CA 0.603 55.483 54.840 0.066 0.000 0.835 25 L CB -0.157 41.951 42.059 0.082 0.000 0.953 25 L HN 0.494 nan 8.230 nan 0.000 0.454 26 G N -0.584 108.276 108.800 0.099 0.000 2.144 26 G HA2 -0.234 3.744 3.960 0.030 0.000 0.218 26 G HA3 -0.234 3.744 3.960 0.030 0.000 0.218 26 G C 0.268 175.269 174.900 0.168 0.000 0.988 26 G CA 0.127 45.297 45.100 0.117 0.000 0.659 26 G HN 0.253 nan 8.290 nan 0.000 0.522 27 S N 0.450 116.254 115.700 0.174 0.000 2.585 27 S HA 0.588 5.076 4.470 0.030 0.000 0.273 27 S C 0.476 175.144 174.600 0.113 0.000 1.339 27 S CA 0.552 58.843 58.200 0.152 0.000 1.028 27 S CB 1.224 64.573 63.200 0.247 0.000 0.906 27 S HN 0.420 nan 8.310 nan 0.000 0.528 28 T N 3.334 117.843 114.554 -0.075 0.000 2.779 28 T HA 0.421 4.789 4.350 0.030 0.000 0.280 28 T C -1.095 173.389 174.700 -0.358 0.000 0.987 28 T CA -0.280 61.739 62.100 -0.136 0.000 0.966 28 T CB 0.351 69.193 68.868 -0.043 0.000 0.933 28 T HN 0.408 nan 8.240 nan 0.000 0.442 29 F N 5.065 124.755 119.950 -0.433 0.000 2.347 29 F HA 0.597 5.138 4.527 0.022 0.000 0.366 29 F C -1.077 174.526 175.800 -0.329 0.000 1.107 29 F CA -2.187 55.523 58.000 -0.483 0.000 1.058 29 F CB 0.109 38.815 39.000 -0.489 0.000 1.236 29 F HN 0.436 nan 8.300 nan 0.000 0.456 30 I N 7.312 127.707 120.570 -0.292 0.000 2.328 30 I HA 0.388 4.576 4.170 0.030 0.000 0.287 30 I C -0.813 175.022 176.117 -0.470 0.000 1.012 30 I CA -0.826 60.252 61.300 -0.370 0.000 1.195 30 I CB 1.511 39.381 38.000 -0.217 0.000 1.350 30 I HN 0.336 nan 8.210 nan 0.000 0.464 31 V N 5.623 125.149 119.914 -0.647 0.000 2.735 31 V HA 0.602 4.740 4.120 0.030 0.000 0.310 31 V C -0.441 175.412 176.094 -0.402 0.000 1.061 31 V CA -0.005 61.899 62.300 -0.661 0.000 0.913 31 V CB 2.627 33.693 31.823 -1.263 0.000 1.005 31 V HN 0.710 nan 8.190 nan 0.000 0.428 32 T N 5.601 119.978 114.554 -0.294 0.000 2.812 32 T HA 0.680 5.048 4.350 0.030 0.000 0.282 32 T C -0.311 174.270 174.700 -0.199 0.000 0.990 32 T CA -0.016 61.955 62.100 -0.215 0.000 0.960 32 T CB 1.425 70.207 68.868 -0.142 0.000 0.948 32 T HN 1.071 nan 8.240 nan 0.000 0.438 33 A N 2.876 125.559 122.820 -0.229 0.000 2.294 33 A HA 0.704 5.042 4.320 0.030 0.000 0.316 33 A C 0.816 178.374 177.584 -0.044 0.000 1.359 33 A CA -0.623 51.269 52.037 -0.241 0.000 0.956 33 A CB -0.053 18.608 19.000 -0.565 0.000 1.155 33 A HN 0.935 nan 8.150 nan 0.000 0.544 34 G N 0.687 109.528 108.800 0.068 0.000 2.476 34 G HA2 0.467 4.445 3.960 0.030 0.000 0.269 34 G HA3 0.467 4.445 3.960 0.030 0.000 0.269 34 G C 1.019 176.007 174.900 0.148 0.000 1.195 34 G CA 0.104 45.251 45.100 0.079 0.000 0.843 34 G HN 1.230 nan 8.290 nan 0.000 0.545 35 A N 0.983 123.853 122.820 0.083 0.000 2.125 35 A HA -0.040 4.298 4.320 0.030 0.000 0.219 35 A C 1.811 179.414 177.584 0.032 0.000 1.156 35 A CA 1.807 53.888 52.037 0.074 0.000 0.671 35 A CB -0.143 18.879 19.000 0.037 0.000 0.794 35 A HN 0.657 nan 8.150 nan 0.000 0.459 36 D N -1.983 118.431 120.400 0.022 0.000 2.349 36 D HA 0.228 4.886 4.640 0.030 0.000 0.224 36 D C 1.168 177.424 176.300 -0.074 0.000 1.029 36 D CA 0.908 54.895 54.000 -0.021 0.000 0.879 36 D CB -0.494 40.305 40.800 -0.003 0.000 0.906 36 D HN 0.725 nan 8.370 nan 0.000 0.528 37 G N -0.190 108.545 108.800 -0.109 0.000 2.176 37 G HA2 -0.143 3.835 3.960 0.030 0.000 0.232 37 G HA3 -0.143 3.835 3.960 0.030 0.000 0.232 37 G C 0.445 175.375 174.900 0.050 0.000 0.986 37 G CA 0.063 44.971 45.100 -0.320 0.000 0.643 37 G HN 0.789 nan 8.290 nan 0.000 0.522 38 A N 0.078 122.982 122.820 0.141 0.000 2.354 38 A HA 0.759 5.097 4.320 0.030 0.000 0.269 38 A C -0.234 177.462 177.584 0.187 0.000 1.109 38 A CA -0.007 52.118 52.037 0.146 0.000 0.800 38 A CB 0.859 19.906 19.000 0.077 0.000 1.045 38 A HN 0.862 nan 8.150 nan 0.000 0.489 39 L N 2.333 123.641 121.223 0.141 0.000 2.313 39 L HA 0.633 4.991 4.340 0.030 0.000 0.283 39 L C 0.616 177.497 176.870 0.018 0.000 1.013 39 L CA 0.372 55.244 54.840 0.052 0.000 0.816 39 L CB 1.604 43.717 42.059 0.089 0.000 1.236 39 L HN 0.941 nan 8.230 nan 0.000 0.419 40 T N 0.098 114.626 114.554 -0.043 0.000 2.906 40 T HA 1.007 5.375 4.350 0.030 0.000 0.295 40 T C -0.115 174.532 174.700 -0.089 0.000 1.075 40 T CA -0.140 61.937 62.100 -0.039 0.000 1.005 40 T CB 2.370 71.224 68.868 -0.024 0.000 1.136 40 T HN 0.961 nan 8.240 nan 0.000 0.498 41 G N -0.112 108.654 108.800 -0.058 0.000 2.403 41 G HA2 0.442 4.420 3.960 0.030 0.000 0.223 41 G HA3 0.442 4.420 3.960 0.030 0.000 0.223 41 G C -1.073 173.817 174.900 -0.018 0.000 1.287 41 G CA -0.059 44.993 45.100 -0.079 0.000 0.982 41 G HN 1.036 nan 8.290 nan 0.000 0.471 42 T N -0.588 113.960 114.554 -0.010 0.000 2.956 42 T HA 0.598 4.966 4.350 0.030 0.000 0.312 42 T C -2.107 172.671 174.700 0.130 0.000 1.151 42 T CA -0.270 61.868 62.100 0.064 0.000 1.024 42 T CB 1.449 70.329 68.868 0.021 0.000 1.140 42 T HN 0.746 nan 8.240 nan 0.000 0.473 43 Y N 2.132 122.495 120.300 0.105 0.000 2.429 43 Y HA 0.655 5.223 4.550 0.030 0.000 0.342 43 Y C -0.216 175.859 175.900 0.291 0.000 1.004 43 Y CA -0.790 57.403 58.100 0.155 0.000 1.075 43 Y CB 1.602 40.107 38.460 0.075 0.000 1.214 43 Y HN 0.632 nan 8.280 nan 0.000 0.455 44 E N 3.319 123.577 120.200 0.097 0.000 2.283 44 E HA 0.326 4.694 4.350 0.030 0.000 0.258 44 E C -1.572 175.196 176.600 0.281 0.000 0.893 44 E CA -0.454 56.123 56.400 0.294 0.000 0.798 44 E CB 1.329 31.124 29.700 0.158 0.000 1.242 44 E HN 0.531 nan 8.360 nan 0.000 0.414 45 S N 2.580 118.571 115.700 0.485 0.000 2.537 45 S HA 0.508 4.996 4.470 0.030 0.000 0.275 45 S C 0.487 175.195 174.600 0.181 0.000 1.272 45 S CA 0.134 58.552 58.200 0.363 0.000 1.050 45 S CB 1.230 64.552 63.200 0.203 0.000 0.961 45 S HN 0.634 nan 8.310 nan 0.000 0.496 46 A N 3.731 126.629 122.820 0.131 0.000 2.345 46 A HA 0.473 4.811 4.320 0.030 0.000 0.225 46 A C 0.436 178.040 177.584 0.034 0.000 1.243 46 A CA 0.139 52.223 52.037 0.078 0.000 0.875 46 A CB -0.314 18.731 19.000 0.076 0.000 0.929 46 A HN 1.098 nan 8.150 nan 0.000 0.502 47 V N -5.323 114.593 119.914 0.003 0.000 3.130 47 V HA 0.924 5.062 4.120 0.030 0.000 0.310 47 V C 0.255 176.267 176.094 -0.136 0.000 1.158 47 V CA -0.253 62.017 62.300 -0.049 0.000 1.029 47 V CB 0.864 32.661 31.823 -0.043 0.000 1.057 47 V HN 1.881 nan 8.190 nan 0.000 0.436 48 G N 2.169 110.881 108.800 -0.146 0.000 2.725 48 G HA2 -0.197 3.781 3.960 0.030 0.000 0.220 48 G HA3 -0.197 3.781 3.960 0.030 0.000 0.220 48 G C -0.338 174.442 174.900 -0.201 0.000 1.357 48 G CA 0.230 45.200 45.100 -0.217 0.000 0.866 48 G HN 1.954 nan 8.290 nan 0.000 0.548 49 N N 1.224 119.778 118.700 -0.242 0.000 2.968 49 N HA 0.611 5.369 4.740 0.030 0.000 0.271 49 N C 0.074 175.500 175.510 -0.140 0.000 1.174 49 N CA 0.997 53.957 53.050 -0.151 0.000 1.096 49 N CB -0.322 38.091 38.487 -0.123 0.000 1.403 49 N HN 1.581 nan 8.380 nan 0.000 0.522 50 A N 2.075 124.866 122.820 -0.049 0.000 2.604 50 A HA 0.672 5.010 4.320 0.030 0.000 0.295 50 A C -1.403 176.317 177.584 0.226 0.000 1.067 50 A CA -0.829 51.285 52.037 0.128 0.000 0.683 50 A CB 1.209 20.164 19.000 -0.076 0.000 1.281 50 A HN 0.569 nan 8.150 nan 0.000 0.407 51 E N 1.008 121.441 120.200 0.388 0.000 2.378 51 E HA 0.617 4.985 4.350 0.030 0.000 0.283 51 E C -0.138 176.564 176.600 0.171 0.000 0.979 51 E CA -0.006 56.517 56.400 0.204 0.000 0.795 51 E CB 1.366 31.103 29.700 0.062 0.000 1.221 51 E HN 1.688 nan 8.360 nan 0.000 0.428 52 S N 0.779 116.525 115.700 0.077 0.000 3.251 52 S HA -0.237 4.251 4.470 0.030 0.000 0.633 52 S C -0.266 174.384 174.600 0.083 0.000 2.788 52 S CA 0.948 59.168 58.200 0.034 0.000 3.086 52 S CB -0.272 62.895 63.200 -0.055 0.000 0.327 52 S HN 0.696 nan 8.310 nan 0.000 1.718 53 R N -0.133 120.381 120.500 0.022 0.000 2.457 53 R HA 0.569 4.927 4.340 0.030 0.000 0.284 53 R C -1.116 175.095 176.300 -0.147 0.000 1.024 53 R CA -0.175 55.960 56.100 0.058 0.000 1.025 53 R CB 0.615 30.951 30.300 0.058 0.000 1.063 53 R HN 0.471 nan 8.270 nan 0.000 0.493 54 Y N -0.038 120.361 120.300 0.166 0.000 2.485 54 Y HA 0.271 4.838 4.550 0.028 0.000 0.345 54 Y C 0.111 176.032 175.900 0.036 0.000 0.998 54 Y CA -1.023 57.131 58.100 0.091 0.000 1.059 54 Y CB 1.641 40.126 38.460 0.041 0.000 1.234 54 Y HN 0.189 nan 8.280 nan 0.000 0.461 55 V N 4.746 124.742 119.914 0.136 0.000 2.637 55 V HA 0.145 4.283 4.120 0.030 0.000 0.296 55 V C -0.152 175.979 176.094 0.061 0.000 1.046 55 V CA -0.234 62.111 62.300 0.075 0.000 1.066 55 V CB 0.211 32.060 31.823 0.043 0.000 0.968 55 V HN 0.565 nan 8.190 nan 0.000 0.483 56 L N 3.181 124.444 121.223 0.065 0.000 2.333 56 L HA 1.010 5.368 4.340 0.030 0.000 0.269 56 L C -0.304 176.612 176.870 0.077 0.000 1.010 56 L CA -0.141 54.749 54.840 0.083 0.000 0.818 56 L CB 2.177 44.302 42.059 0.110 0.000 1.306 56 L HN 0.535 nan 8.230 nan 0.000 0.430 57 T N 0.096 114.721 114.554 0.118 0.000 2.900 57 T HA 0.908 5.276 4.350 0.030 0.000 0.303 57 T C -0.485 174.332 174.700 0.195 0.000 1.142 57 T CA 0.106 62.276 62.100 0.116 0.000 1.007 57 T CB 1.573 70.487 68.868 0.077 0.000 1.156 57 T HN 1.298 nan 8.240 nan 0.000 0.490 58 G N 2.200 111.113 108.800 0.189 0.000 2.650 58 G HA2 0.718 4.696 3.960 0.030 0.000 0.310 58 G HA3 0.718 4.696 3.960 0.030 0.000 0.310 58 G C -1.973 173.047 174.900 0.199 0.000 1.270 58 G CA -0.784 44.462 45.100 0.243 0.000 0.810 58 G HN 0.736 nan 8.290 nan 0.000 0.493 59 R N -1.211 119.427 120.500 0.230 0.000 2.739 59 R HA 0.602 4.960 4.340 0.030 0.000 0.271 59 R C -1.693 174.787 176.300 0.300 0.000 1.010 59 R CA -0.689 55.539 56.100 0.214 0.000 0.897 59 R CB 1.688 32.054 30.300 0.109 0.000 1.236 59 R HN 0.967 nan 8.270 nan 0.000 0.466 60 Y N -2.370 117.967 120.300 0.061 0.000 2.625 60 Y HA 0.412 4.980 4.550 0.030 0.000 0.338 60 Y C -0.900 175.025 175.900 0.042 0.000 1.123 60 Y CA -1.556 56.579 58.100 0.060 0.000 1.046 60 Y CB 0.961 39.445 38.460 0.041 0.000 1.299 60 Y HN 0.435 nan 8.280 nan 0.000 0.464 61 D N 1.486 121.867 120.400 -0.032 0.000 2.349 61 D HA 0.113 4.771 4.640 0.030 0.000 0.266 61 D C 0.753 176.902 176.300 -0.251 0.000 1.293 61 D CA 0.765 54.693 54.000 -0.120 0.000 0.926 61 D CB 0.799 41.621 40.800 0.036 0.000 1.090 61 D HN 0.684 nan 8.370 nan 0.000 0.502 62 S N 2.264 117.688 115.700 -0.460 0.000 2.562 62 S HA 0.159 4.647 4.470 0.030 0.000 0.221 62 S C 0.957 175.513 174.600 -0.074 0.000 0.975 62 S CA -0.112 57.879 58.200 -0.348 0.000 0.918 62 S CB 0.471 63.432 63.200 -0.398 0.000 0.772 62 S HN 0.425 nan 8.310 nan 0.000 0.531 63 A N 2.840 125.629 122.820 -0.051 0.000 3.248 63 A HA 0.583 4.921 4.320 0.030 0.000 0.315 63 A C -2.192 175.407 177.584 0.025 0.000 0.974 63 A CA -1.406 50.631 52.037 0.000 0.000 0.939 63 A CB 0.147 19.140 19.000 -0.012 0.000 1.061 63 A HN 0.365 nan 8.150 nan 0.000 0.481 64 P HA 0.400 nan 4.420 nan 0.000 0.280 64 P C 0.309 177.645 177.300 0.060 0.000 1.278 64 P CA -0.053 63.091 63.100 0.073 0.000 0.787 64 P CB 0.654 32.427 31.700 0.121 0.000 1.163 65 A N -0.285 122.571 122.820 0.059 0.000 2.286 65 A HA 0.444 4.782 4.320 0.030 0.000 0.286 65 A C 1.168 178.783 177.584 0.051 0.000 1.097 65 A CA 0.220 52.286 52.037 0.047 0.000 0.821 65 A CB -0.222 18.802 19.000 0.041 0.000 1.076 65 A HN 0.636 nan 8.150 nan 0.000 0.490 66 T N -2.402 112.176 114.554 0.041 0.000 3.023 66 T HA 0.061 4.429 4.350 0.030 0.000 0.253 66 T C 0.317 175.037 174.700 0.035 0.000 1.038 66 T CA 0.676 62.800 62.100 0.040 0.000 0.962 66 T CB -0.263 68.626 68.868 0.034 0.000 1.018 66 T HN 0.652 nan 8.240 nan 0.000 0.521 67 D N 1.735 122.154 120.400 0.031 0.000 2.348 67 D HA 0.252 4.910 4.640 0.030 0.000 0.248 67 D C 1.626 177.942 176.300 0.026 0.000 1.142 67 D CA 0.481 54.496 54.000 0.026 0.000 0.904 67 D CB -0.970 39.843 40.800 0.023 0.000 0.901 67 D HN 0.588 nan 8.370 nan 0.000 0.523 68 G N -0.879 107.939 108.800 0.031 0.000 2.175 68 G HA2 -0.275 3.703 3.960 0.030 0.000 0.244 68 G HA3 -0.275 3.703 3.960 0.030 0.000 0.244 68 G C 0.376 175.293 174.900 0.028 0.000 0.982 68 G CA 0.108 45.224 45.100 0.028 0.000 0.641 68 G HN 0.416 nan 8.290 nan 0.000 0.527 69 S N 0.658 116.379 115.700 0.035 0.000 2.572 69 S HA 0.544 5.032 4.470 0.030 0.000 0.279 69 S C 1.212 175.843 174.600 0.051 0.000 1.341 69 S CA 0.200 58.423 58.200 0.039 0.000 1.043 69 S CB 1.267 64.492 63.200 0.042 0.000 0.887 69 S HN 1.204 nan 8.310 nan 0.000 0.516 70 G N 1.097 109.926 108.800 0.048 0.000 2.621 70 G HA2 0.413 4.391 3.960 0.030 0.000 0.271 70 G HA3 0.413 4.391 3.960 0.030 0.000 0.271 70 G C -0.680 174.293 174.900 0.121 0.000 1.236 70 G CA -0.452 44.686 45.100 0.064 0.000 0.958 70 G HN 0.585 nan 8.290 nan 0.000 0.512 71 T N 0.703 115.373 114.554 0.193 0.000 2.788 71 T HA 0.564 4.932 4.350 0.030 0.000 0.296 71 T C 0.484 175.318 174.700 0.224 0.000 1.009 71 T CA -0.030 62.213 62.100 0.238 0.000 0.949 71 T CB 1.119 70.203 68.868 0.359 0.000 0.946 71 T HN 0.820 nan 8.240 nan 0.000 0.453 72 A N 4.618 127.541 122.820 0.173 0.000 2.462 72 A HA 0.739 5.077 4.320 0.030 0.000 0.243 72 A C 0.125 177.829 177.584 0.201 0.000 1.076 72 A CA -0.349 51.782 52.037 0.157 0.000 0.773 72 A CB -0.116 18.949 19.000 0.108 0.000 1.010 72 A HN 0.966 nan 8.150 nan 0.000 0.493 73 L N -0.738 120.609 121.223 0.206 0.000 2.775 73 L HA 0.983 5.341 4.340 0.030 0.000 0.263 73 L C -0.393 176.616 176.870 0.232 0.000 1.017 73 L CA -0.548 54.446 54.840 0.257 0.000 0.891 73 L CB 1.595 43.840 42.059 0.310 0.000 1.482 73 L HN 1.137 nan 8.230 nan 0.000 0.410 74 G N -0.033 108.931 108.800 0.275 0.000 2.703 74 G HA2 0.668 4.646 3.960 0.030 0.000 0.294 74 G HA3 0.668 4.646 3.960 0.030 0.000 0.294 74 G C -2.387 172.722 174.900 0.348 0.000 1.451 74 G CA -0.229 44.990 45.100 0.198 0.000 0.869 74 G HN 1.279 nan 8.290 nan 0.000 0.516 75 W N -0.348 121.018 121.300 0.110 0.000 3.025 75 W HA 0.821 5.486 4.660 0.008 0.000 0.343 75 W C -1.168 175.433 176.519 0.136 0.000 1.246 75 W CA -1.249 56.145 57.345 0.082 0.000 1.178 75 W CB 1.089 30.558 29.460 0.015 0.000 1.463 75 W HN 0.620 nan 8.180 nan 0.000 0.578 76 T N 1.663 116.397 114.554 0.299 0.000 2.912 76 T HA 0.614 4.982 4.350 0.030 0.000 0.299 76 T C -1.608 173.165 174.700 0.122 0.000 1.052 76 T CA -0.630 61.551 62.100 0.136 0.000 0.996 76 T CB 1.902 70.797 68.868 0.045 0.000 1.070 76 T HN 0.460 nan 8.240 nan 0.000 0.465 77 V N 2.064 121.937 119.914 -0.068 0.000 2.531 77 V HA 0.769 4.907 4.120 0.030 0.000 0.301 77 V C -0.200 175.520 176.094 -0.624 0.000 1.034 77 V CA -0.924 61.124 62.300 -0.419 0.000 0.865 77 V CB 1.606 32.890 31.823 -0.899 0.000 0.995 77 V HN 1.102 nan 8.190 nan 0.000 0.424 78 A N 4.055 126.618 122.820 -0.429 0.000 2.260 78 A HA 0.602 4.940 4.320 0.030 0.000 0.314 78 A C -0.690 176.734 177.584 -0.267 0.000 1.257 78 A CA -0.455 51.409 52.037 -0.289 0.000 0.871 78 A CB 0.269 19.222 19.000 -0.078 0.000 1.166 78 A HN 0.936 nan 8.150 nan 0.000 0.522 79 W N 2.671 123.909 121.300 -0.102 0.000 1.694 79 W HA 0.364 5.048 4.660 0.040 0.000 0.425 79 W C 0.741 177.274 176.519 0.023 0.000 0.615 79 W CA -0.040 57.139 57.345 -0.277 0.000 2.237 79 W CB 0.153 29.393 29.460 -0.366 0.000 1.478 79 W HN 0.648 nan 8.180 nan 0.000 0.427 80 K N 2.763 123.395 120.400 0.386 0.000 2.471 80 K HA 0.322 4.660 4.320 0.030 0.000 0.252 80 K C -0.390 176.410 176.600 0.333 0.000 0.938 80 K CA -0.537 55.959 56.287 0.349 0.000 0.796 80 K CB 0.900 33.489 32.500 0.149 0.000 1.161 80 K HN 0.135 nan 8.250 nan 0.000 0.425 81 N N 1.642 120.448 118.700 0.178 0.000 3.387 81 N HA 0.146 4.904 4.740 0.030 0.000 0.322 81 N C -0.064 175.355 175.510 -0.152 0.000 1.588 81 N CA -0.810 52.189 53.050 -0.085 0.000 0.778 81 N CB 0.039 38.291 38.487 -0.392 0.000 1.883 81 N HN 0.608 nan 8.380 nan 0.000 0.628 82 N N -1.856 116.633 118.700 -0.351 0.000 2.364 82 N HA -0.065 4.693 4.740 0.030 0.000 0.183 82 N C 0.277 175.462 175.510 -0.540 0.000 1.022 82 N CA 1.304 54.053 53.050 -0.501 0.000 0.883 82 N CB -0.143 37.884 38.487 -0.767 0.000 0.965 82 N HN 0.407 nan 8.380 nan 0.000 0.438 83 Y N -0.432 119.848 120.300 -0.033 0.000 2.479 83 Y HA 0.262 4.830 4.550 0.029 0.000 0.283 83 Y C 0.808 176.724 175.900 0.027 0.000 1.109 83 Y CA -0.057 58.040 58.100 -0.005 0.000 1.239 83 Y CB 0.365 38.818 38.460 -0.011 0.000 1.108 83 Y HN -0.038 nan 8.280 nan 0.000 0.548 84 R N -0.630 119.974 120.500 0.173 0.000 2.741 84 R HA 0.417 4.775 4.340 0.030 0.000 0.274 84 R C -2.042 174.347 176.300 0.148 0.000 1.029 84 R CA -0.937 55.253 56.100 0.149 0.000 0.880 84 R CB 1.045 31.444 30.300 0.166 0.000 1.264 84 R HN -0.081 nan 8.270 nan 0.000 0.465 85 N N -0.574 118.149 118.700 0.037 0.000 2.533 85 N HA 0.399 5.157 4.740 0.030 0.000 0.289 85 N C -0.750 174.608 175.510 -0.252 0.000 1.103 85 N CA -0.044 52.952 53.050 -0.091 0.000 0.877 85 N CB 2.236 40.599 38.487 -0.206 0.000 1.419 85 N HN 0.725 nan 8.380 nan 0.000 0.517 86 A N 2.070 124.821 122.820 -0.114 0.000 2.238 86 A HA 0.132 4.470 4.320 0.030 0.000 0.210 86 A C 0.016 177.577 177.584 -0.038 0.000 1.179 86 A CA 0.208 52.193 52.037 -0.088 0.000 0.827 86 A CB -0.504 18.465 19.000 -0.052 0.000 0.856 86 A HN 0.800 nan 8.150 nan 0.000 0.488 87 H N 0.476 119.594 119.070 0.080 0.000 2.672 87 H HA -0.144 4.429 4.556 0.029 0.000 0.325 87 H C 0.076 175.437 175.328 0.056 0.000 1.158 87 H CA 0.904 56.988 56.048 0.060 0.000 1.134 87 H CB -2.104 27.677 29.762 0.033 0.000 1.553 87 H HN 0.807 nan 8.280 nan 0.000 0.419 88 S N -1.626 114.180 115.700 0.178 0.000 2.588 88 S HA 0.912 5.400 4.470 0.030 0.000 0.269 88 S C -0.740 174.009 174.600 0.248 0.000 1.157 88 S CA -0.456 57.847 58.200 0.170 0.000 0.824 88 S CB 3.151 66.419 63.200 0.113 0.000 1.126 88 S HN 0.939 nan 8.310 nan 0.000 0.464 89 A N 0.756 123.682 122.820 0.178 0.000 2.486 89 A HA 0.858 5.196 4.320 0.030 0.000 0.300 89 A C -0.631 176.971 177.584 0.030 0.000 1.048 89 A CA -0.697 51.375 52.037 0.058 0.000 0.696 89 A CB 1.804 20.793 19.000 -0.018 0.000 1.278 89 A HN 0.854 nan 8.150 nan 0.000 0.405 90 T N 1.790 116.299 114.554 -0.075 0.000 2.861 90 T HA 0.741 5.109 4.350 0.030 0.000 0.287 90 T C -0.353 174.096 174.700 -0.418 0.000 1.003 90 T CA -0.113 61.808 62.100 -0.299 0.000 0.977 90 T CB 1.559 70.109 68.868 -0.530 0.000 0.996 90 T HN 1.079 nan 8.240 nan 0.000 0.448 91 T N 0.269 114.545 114.554 -0.462 0.000 2.824 91 T HA 0.612 4.980 4.350 0.030 0.000 0.282 91 T C -1.008 173.396 174.700 -0.493 0.000 0.993 91 T CA -0.846 61.047 62.100 -0.345 0.000 0.967 91 T CB 1.064 69.830 68.868 -0.170 0.000 0.960 91 T HN 0.522 nan 8.240 nan 0.000 0.441 92 W N 2.053 122.972 121.300 -0.634 0.000 2.478 92 W HA 0.590 5.260 4.660 0.016 0.000 0.318 92 W C 0.160 176.370 176.519 -0.514 0.000 1.062 92 W CA -0.830 56.112 57.345 -0.672 0.000 1.210 92 W CB 2.078 30.638 29.460 -1.499 0.000 1.325 92 W HN 0.761 nan 8.180 nan 0.000 0.496 93 S N 2.318 117.990 115.700 -0.046 0.000 2.594 93 S HA 0.861 5.349 4.470 0.030 0.000 0.296 93 S C -0.256 174.384 174.600 0.068 0.000 1.124 93 S CA 0.027 58.228 58.200 0.002 0.000 1.011 93 S CB 1.365 64.563 63.200 -0.004 0.000 1.016 93 S HN 0.764 nan 8.310 nan 0.000 0.485 94 G N 2.863 111.727 108.800 0.107 0.000 2.529 94 G HA2 0.566 4.544 3.960 0.030 0.000 0.238 94 G HA3 0.566 4.544 3.960 0.030 0.000 0.238 94 G C -1.968 173.022 174.900 0.150 0.000 1.207 94 G CA -0.468 44.712 45.100 0.134 0.000 0.928 94 G HN 0.994 nan 8.290 nan 0.000 0.495 95 Q N -1.368 118.526 119.800 0.158 0.000 2.377 95 Q HA 0.606 4.964 4.340 0.030 0.000 0.279 95 Q C -2.001 174.099 176.000 0.167 0.000 1.049 95 Q CA -1.045 54.854 55.803 0.160 0.000 0.825 95 Q CB 2.503 31.312 28.738 0.118 0.000 1.401 95 Q HN 0.737 nan 8.270 nan 0.000 0.404 96 Y N 1.851 122.186 120.300 0.059 0.000 2.336 96 Y HA 0.553 5.121 4.550 0.031 0.000 0.335 96 Y C -1.446 174.493 175.900 0.064 0.000 1.046 96 Y CA -0.377 57.737 58.100 0.024 0.000 1.198 96 Y CB 1.214 39.668 38.460 -0.010 0.000 1.182 96 Y HN 0.525 nan 8.280 nan 0.000 0.502 97 V N 7.155 126.729 119.914 -0.566 0.000 2.483 97 V HA 0.548 4.686 4.120 0.030 0.000 0.297 97 V C 0.536 176.272 176.094 -0.596 0.000 1.027 97 V CA -0.443 61.602 62.300 -0.425 0.000 0.855 97 V CB 1.286 33.016 31.823 -0.156 0.000 0.995 97 V HN 1.055 nan 8.190 nan 0.000 0.424 98 G N 2.323 110.872 108.800 -0.418 0.000 2.563 98 G HA2 0.745 4.723 3.960 0.030 0.000 0.283 98 G HA3 0.745 4.723 3.960 0.030 0.000 0.283 98 G C 0.338 175.191 174.900 -0.079 0.000 1.309 98 G CA 0.370 45.349 45.100 -0.201 0.000 1.022 98 G HN 1.443 nan 8.290 nan 0.000 0.501 99 G N -1.795 106.997 108.800 -0.013 0.000 2.366 99 G HA2 0.476 4.454 3.960 0.030 0.000 0.190 99 G HA3 0.476 4.454 3.960 0.030 0.000 0.190 99 G C 1.069 175.980 174.900 0.020 0.000 1.299 99 G CA 0.772 45.873 45.100 0.003 0.000 1.056 99 G HN 1.498 nan 8.290 nan 0.000 0.468 100 A N 0.041 122.874 122.820 0.022 0.000 1.849 100 A HA 0.260 4.599 4.320 0.030 0.000 0.217 100 A C 1.146 178.751 177.584 0.035 0.000 1.202 100 A CA 2.713 54.766 52.037 0.027 0.000 0.629 100 A CB -0.710 18.306 19.000 0.027 0.000 0.834 100 A HN 1.422 nan 8.150 nan 0.000 0.447 101 E N -0.767 119.461 120.200 0.046 0.000 2.288 101 E HA 0.632 5.000 4.350 0.030 0.000 0.268 101 E C -0.648 176.009 176.600 0.094 0.000 0.885 101 E CA -0.471 55.969 56.400 0.066 0.000 0.767 101 E CB 1.706 31.448 29.700 0.070 0.000 1.220 101 E HN 0.358 nan 8.360 nan 0.000 0.427 102 A N 2.954 125.859 122.820 0.142 0.000 2.425 102 A HA 0.507 4.845 4.320 0.030 0.000 0.242 102 A C 0.066 177.869 177.584 0.365 0.000 1.077 102 A CA -0.197 51.980 52.037 0.233 0.000 0.781 102 A CB 0.150 19.403 19.000 0.422 0.000 1.020 102 A HN 0.769 nan 8.150 nan 0.000 0.494 103 R N 0.246 120.906 120.500 0.267 0.000 2.663 103 R HA 0.703 5.061 4.340 0.030 0.000 0.267 103 R C -1.888 174.473 176.300 0.101 0.000 1.038 103 R CA -0.761 55.519 56.100 0.299 0.000 0.886 103 R CB 1.138 31.560 30.300 0.203 0.000 1.249 103 R HN 0.418 nan 8.270 nan 0.000 0.463 104 I N 2.083 122.722 120.570 0.116 0.000 2.410 104 I HA 0.318 4.506 4.170 0.030 0.000 0.286 104 I C -0.821 175.477 176.117 0.301 0.000 1.009 104 I CA -1.031 60.335 61.300 0.110 0.000 1.111 104 I CB 1.906 39.851 38.000 -0.091 0.000 1.262 104 I HN 0.493 nan 8.210 nan 0.000 0.443 105 N N 5.239 124.077 118.700 0.229 0.000 2.425 105 N HA 0.427 5.185 4.740 0.030 0.000 0.268 105 N C -0.373 175.293 175.510 0.259 0.000 0.991 105 N CA -0.232 52.957 53.050 0.233 0.000 0.931 105 N CB 2.013 40.583 38.487 0.139 0.000 1.130 105 N HN 0.644 nan 8.380 nan 0.000 0.493 106 T N -1.017 113.741 114.554 0.339 0.000 2.901 106 T HA 0.492 4.860 4.350 0.030 0.000 0.293 106 T C -0.526 174.333 174.700 0.264 0.000 1.084 106 T CA -0.898 61.398 62.100 0.328 0.000 1.008 106 T CB 2.197 71.359 68.868 0.490 0.000 1.170 106 T HN 0.249 nan 8.240 nan 0.000 0.509 107 Q N 0.837 120.723 119.800 0.145 0.000 2.348 107 Q HA 0.545 4.903 4.340 0.030 0.000 0.271 107 Q C -1.041 174.932 176.000 -0.044 0.000 1.067 107 Q CA -0.963 54.831 55.803 -0.014 0.000 0.839 107 Q CB 2.581 31.273 28.738 -0.076 0.000 1.354 107 Q HN 0.866 nan 8.270 nan 0.000 0.447 108 W N 1.204 122.385 121.300 -0.199 0.000 3.029 108 W HA 0.732 5.406 4.660 0.023 0.000 0.339 108 W C -2.025 174.276 176.519 -0.363 0.000 1.198 108 W CA -1.005 56.065 57.345 -0.459 0.000 1.148 108 W CB 0.772 29.642 29.460 -0.983 0.000 1.451 108 W HN 0.419 nan 8.180 nan 0.000 0.564 109 L N 3.151 124.385 121.223 0.018 0.000 2.385 109 L HA 0.495 4.853 4.340 0.030 0.000 0.273 109 L C -1.021 175.879 176.870 0.050 0.000 0.990 109 L CA -1.073 53.787 54.840 0.033 0.000 0.821 109 L CB 2.016 44.038 42.059 -0.062 0.000 1.279 109 L HN 0.316 nan 8.230 nan 0.000 0.412 110 L N 2.622 123.921 121.223 0.126 0.000 2.342 110 L HA 0.609 4.967 4.340 0.030 0.000 0.276 110 L C -0.641 176.233 176.870 0.007 0.000 0.997 110 L CA 0.229 55.078 54.840 0.016 0.000 0.838 110 L CB 1.776 43.813 42.059 -0.037 0.000 1.224 110 L HN 0.453 nan 8.230 nan 0.000 0.416 111 T N 3.141 117.691 114.554 -0.006 0.000 2.794 111 T HA 0.582 4.950 4.350 0.030 0.000 0.280 111 T C -0.068 174.633 174.700 0.002 0.000 0.987 111 T CA -0.397 61.697 62.100 -0.010 0.000 0.993 111 T CB 1.146 70.006 68.868 -0.013 0.000 0.939 111 T HN 0.688 nan 8.240 nan 0.000 0.449 112 S N 1.574 117.264 115.700 -0.016 0.000 2.585 112 S HA 0.598 5.086 4.470 0.030 0.000 0.277 112 S C 0.793 175.391 174.600 -0.003 0.000 1.241 112 S CA -0.938 57.261 58.200 -0.002 0.000 1.041 112 S CB 1.231 64.415 63.200 -0.027 0.000 0.987 112 S HN 0.888 nan 8.310 nan 0.000 0.512 113 G N 1.866 110.680 108.800 0.023 0.000 2.358 113 G HA2 0.469 4.447 3.960 0.030 0.000 0.273 113 G HA3 0.469 4.447 3.960 0.030 0.000 0.273 113 G C 0.096 174.980 174.900 -0.027 0.000 1.215 113 G CA -0.308 44.792 45.100 -0.001 0.000 0.910 113 G HN 0.716 nan 8.290 nan 0.000 0.467 114 T N -0.700 113.830 114.554 -0.039 0.000 2.864 114 T HA 0.737 5.105 4.350 0.030 0.000 0.289 114 T C 0.641 175.318 174.700 -0.039 0.000 1.082 114 T CA -0.150 61.920 62.100 -0.050 0.000 1.009 114 T CB 1.379 70.203 68.868 -0.074 0.000 1.234 114 T HN 0.713 nan 8.240 nan 0.000 0.526 115 T N -0.256 114.278 114.554 -0.033 0.000 2.748 115 T HA 0.274 4.642 4.350 0.030 0.000 0.304 115 T C 1.120 175.819 174.700 -0.002 0.000 1.041 115 T CA -0.534 61.557 62.100 -0.015 0.000 1.033 115 T CB 0.256 69.121 68.868 -0.006 0.000 0.995 115 T HN 0.637 nan 8.240 nan 0.000 0.536 116 E N 0.594 120.800 120.200 0.010 0.000 2.160 116 E HA -0.123 4.245 4.350 0.030 0.000 0.195 116 E C 2.400 179.032 176.600 0.054 0.000 0.991 116 E CA 1.453 57.868 56.400 0.026 0.000 0.810 116 E CB -0.765 28.950 29.700 0.024 0.000 0.742 116 E HN 0.820 nan 8.360 nan 0.000 0.466 117 A N 1.238 124.092 122.820 0.057 0.000 1.968 117 A HA -0.111 4.227 4.320 0.030 0.000 0.217 117 A C 1.751 179.432 177.584 0.162 0.000 1.169 117 A CA 1.057 53.157 52.037 0.104 0.000 0.638 117 A CB -0.109 18.942 19.000 0.084 0.000 0.812 117 A HN 0.089 nan 8.150 nan 0.000 0.446 118 N N -0.353 118.379 118.700 0.054 0.000 2.280 118 N HA 0.198 4.956 4.740 0.030 0.000 0.192 118 N C 1.423 176.801 175.510 -0.219 0.000 1.109 118 N CA 0.772 53.769 53.050 -0.089 0.000 0.855 118 N CB 0.072 38.491 38.487 -0.114 0.000 0.974 118 N HN 0.414 nan 8.380 nan 0.000 0.482 119 A N 1.155 123.947 122.820 -0.047 0.000 2.076 119 A HA -0.128 4.211 4.320 0.030 0.000 0.220 119 A C 1.831 179.396 177.584 -0.031 0.000 1.160 119 A CA 0.749 52.761 52.037 -0.041 0.000 0.653 119 A CB -0.909 18.106 19.000 0.024 0.000 0.801 119 A HN 0.625 nan 8.150 nan 0.000 0.455 120 W N 0.862 122.157 121.300 -0.008 0.000 2.525 120 W HA -0.033 4.645 4.660 0.030 0.000 0.259 120 W C 0.591 177.104 176.519 -0.011 0.000 1.253 120 W CA 1.050 58.389 57.345 -0.010 0.000 1.262 120 W CB -0.439 29.015 29.460 -0.010 0.000 1.122 120 W HN 0.508 nan 8.180 nan 0.000 0.607 121 K N 1.029 120.972 120.400 -0.761 0.000 2.726 121 K HA 0.288 4.626 4.320 0.030 0.000 0.209 121 K C 0.993 177.358 176.600 -0.391 0.000 1.082 121 K CA 0.393 56.236 56.287 -0.740 0.000 1.081 121 K CB -0.005 31.683 32.500 -1.353 0.000 0.830 121 K HN -0.077 nan 8.250 nan 0.000 0.470 122 S N -0.393 115.166 115.700 -0.235 0.000 2.470 122 S HA 0.007 4.495 4.470 0.030 0.000 0.225 122 S C 0.499 175.043 174.600 -0.093 0.000 1.006 122 S CA 0.017 58.130 58.200 -0.144 0.000 0.934 122 S CB -0.053 63.092 63.200 -0.092 0.000 0.778 122 S HN 0.231 nan 8.310 nan 0.000 0.517 123 T N 2.448 116.955 114.554 -0.078 0.000 2.881 123 T HA 0.569 4.938 4.350 0.030 0.000 0.291 123 T C -0.625 174.053 174.700 -0.037 0.000 0.990 123 T CA -0.588 61.486 62.100 -0.043 0.000 0.976 123 T CB 1.492 70.340 68.868 -0.033 0.000 0.970 123 T HN 0.151 nan 8.240 nan 0.000 0.438 124 L N 2.686 123.907 121.223 -0.002 0.000 2.399 124 L HA 0.827 5.185 4.340 0.030 0.000 0.265 124 L C -0.157 176.675 176.870 -0.065 0.000 1.089 124 L CA -0.998 53.848 54.840 0.009 0.000 0.802 124 L CB 1.483 43.619 42.059 0.128 0.000 1.180 124 L HN 0.325 nan 8.230 nan 0.000 0.454 125 V N 0.847 120.597 119.914 -0.273 0.000 2.789 125 V HA 0.964 5.102 4.120 0.030 0.000 0.311 125 V C -0.284 175.209 176.094 -1.001 0.000 1.073 125 V CA 0.102 62.045 62.300 -0.594 0.000 0.921 125 V CB 1.876 33.492 31.823 -0.346 0.000 1.009 125 V HN 0.868 nan 8.190 nan 0.000 0.426 126 G N 3.709 111.460 108.800 -1.747 0.000 2.663 126 G HA2 0.706 4.684 3.960 0.030 0.000 0.299 126 G HA3 0.706 4.684 3.960 0.030 0.000 0.299 126 G C -1.727 172.417 174.900 -1.259 0.000 1.372 126 G CA -0.305 43.846 45.100 -1.581 0.000 0.781 126 G HN 1.524 nan 8.290 nan 0.000 0.491 127 H N -1.312 117.454 119.070 -0.506 0.000 2.856 127 H HA 0.749 5.322 4.556 0.029 0.000 0.355 127 H C -1.905 173.562 175.328 0.231 0.000 1.079 127 H CA -0.968 55.015 56.048 -0.108 0.000 1.240 127 H CB 2.228 31.946 29.762 -0.073 0.000 1.701 127 H HN 0.264 nan 8.280 nan 0.000 0.527 128 D N 1.989 122.683 120.400 0.490 0.000 2.350 128 D HA 0.414 5.072 4.640 0.030 0.000 0.245 128 D C -0.498 175.932 176.300 0.217 0.000 1.036 128 D CA -0.498 53.694 54.000 0.320 0.000 0.848 128 D CB 2.256 43.251 40.800 0.324 0.000 1.307 128 D HN 0.628 nan 8.370 nan 0.000 0.469 129 T N 1.847 116.423 114.554 0.036 0.000 2.786 129 T HA 0.454 4.822 4.350 0.030 0.000 0.283 129 T C -0.604 174.102 174.700 0.010 0.000 0.992 129 T CA -0.460 61.713 62.100 0.121 0.000 0.954 129 T CB 0.155 69.111 68.868 0.146 0.000 0.934 129 T HN 0.053 nan 8.240 nan 0.000 0.440 130 F N 1.661 121.773 119.950 0.269 0.000 2.443 130 F HA 0.668 5.217 4.527 0.037 0.000 0.335 130 F C 0.977 177.059 175.800 0.469 0.000 1.104 130 F CA -0.609 57.599 58.000 0.346 0.000 1.013 130 F CB 2.005 41.173 39.000 0.281 0.000 1.136 130 F HN 0.357 nan 8.300 nan 0.000 0.470 131 T N 1.255 116.250 114.554 0.735 0.000 2.883 131 T HA 0.272 4.640 4.350 0.030 0.000 0.296 131 T C 0.273 175.269 174.700 0.494 0.000 1.117 131 T CA -0.758 61.722 62.100 0.634 0.000 1.006 131 T CB 1.771 70.853 68.868 0.356 0.000 1.191 131 T HN 0.598 nan 8.240 nan 0.000 0.508 132 K N 1.155 121.638 120.400 0.139 0.000 2.504 132 K HA 0.312 4.650 4.320 0.030 0.000 0.199 132 K C 0.440 177.091 176.600 0.085 0.000 1.028 132 K CA -0.165 56.035 56.287 -0.144 0.000 1.164 132 K CB -0.047 32.176 32.500 -0.462 0.000 0.877 132 K HN 0.393 nan 8.250 nan 0.000 0.508 133 V N 0.000 120.030 119.914 0.193 0.000 2.409 133 V HA 0.000 4.138 4.120 0.030 0.000 0.244 133 V CA 0.000 62.363 62.300 0.104 0.000 1.235 133 V CB 0.000 31.851 31.823 0.046 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556