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 1rxk_1_B DATA FIRST_RESID 14 DATA SEQUENCE EAGITGTWYN QLGSTFIVTA GADGALTGTY ESAVTAEIKR YVLTGRYDSA DATA SEQUENCE PATDGSGTAL GWTVAWKNNY RNAHSATTWS GQYVGGAEAR INTQWLLTSG DATA SEQUENCE TTEANAWKST RVGHDTFTKV K 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.556 176.600 -0.074 0.000 1.382 14 E CA 0.000 56.461 56.400 0.102 0.000 0.976 14 E CB 0.000 29.929 29.700 0.381 0.000 0.812 15 A N -0.045 122.776 122.820 0.002 0.000 2.536 15 A HA 0.496 4.816 4.320 0.000 0.000 0.234 15 A C 1.986 179.459 177.584 -0.186 0.000 1.076 15 A CA 1.599 53.606 52.037 -0.051 0.000 0.769 15 A CB -0.505 18.509 19.000 0.024 0.000 1.020 15 A HN 2.213 nan 8.150 nan 0.000 0.508 16 G N -0.226 108.458 108.800 -0.194 0.000 2.195 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 16 G C 0.708 175.380 174.900 -0.380 0.000 0.984 16 G CA 0.587 45.566 45.100 -0.202 0.000 0.633 16 G HN 0.680 nan 8.290 nan 0.000 0.525 17 I N 1.058 121.311 120.570 -0.528 0.000 2.731 17 I HA 0.076 4.246 4.170 0.000 0.000 0.260 17 I C 1.519 177.541 176.117 -0.158 0.000 1.138 17 I CA 0.907 61.946 61.300 -0.435 0.000 1.461 17 I CB -0.156 37.425 38.000 -0.698 0.000 1.128 17 I HN 0.120 nan 8.210 nan 0.000 0.438 18 T N 1.814 116.223 114.554 -0.240 0.000 2.934 18 T HA 0.399 4.749 4.350 0.000 0.000 0.306 18 T C 0.333 174.923 174.700 -0.184 0.000 1.042 18 T CA 0.921 62.889 62.100 -0.219 0.000 1.145 18 T CB 0.687 69.439 68.868 -0.193 0.000 0.982 18 T HN 0.673 nan 8.240 nan 0.000 0.544 19 G N 2.509 111.164 108.800 -0.241 0.000 2.270 19 G HA2 0.130 4.090 3.960 0.000 0.000 0.268 19 G HA3 0.130 4.090 3.960 0.000 0.000 0.268 19 G C -0.789 173.865 174.900 -0.411 0.000 1.312 19 G CA -0.807 44.107 45.100 -0.311 0.000 1.050 19 G HN 0.755 nan 8.290 nan 0.000 0.474 20 T N 0.514 114.753 114.554 -0.525 0.000 2.824 20 T HA 0.639 4.989 4.350 0.000 0.000 0.280 20 T C -1.129 173.099 174.700 -0.786 0.000 0.995 20 T CA 0.177 61.944 62.100 -0.556 0.000 1.009 20 T CB 1.136 69.740 68.868 -0.441 0.000 0.955 20 T HN 0.503 nan 8.240 nan 0.000 0.452 21 W N 1.660 122.611 121.300 -0.582 0.000 2.936 21 W HA 0.631 5.290 4.660 -0.001 0.000 0.338 21 W C -1.367 174.959 176.519 -0.322 0.000 1.121 21 W CA -0.923 56.246 57.345 -0.294 0.000 1.209 21 W CB 1.377 30.790 29.460 -0.078 0.000 1.420 21 W HN 0.558 nan 8.180 nan 0.000 0.516 22 Y N 2.440 123.052 120.300 0.520 0.000 2.425 22 Y HA 0.326 4.877 4.550 0.001 0.000 0.344 22 Y C 0.363 176.443 175.900 0.300 0.000 0.969 22 Y CA -1.284 57.024 58.100 0.346 0.000 1.052 22 Y CB 1.329 39.890 38.460 0.169 0.000 1.215 22 Y HN 0.422 nan 8.280 nan 0.000 0.451 23 N N 0.810 119.656 118.700 0.242 0.000 2.530 23 N HA 0.105 4.845 4.740 0.000 0.000 0.283 23 N C 0.791 176.321 175.510 0.034 0.000 1.238 23 N CA -0.753 52.230 53.050 -0.113 0.000 0.971 23 N CB 0.511 38.649 38.487 -0.581 0.000 1.195 23 N HN 0.606 nan 8.380 nan 0.000 0.583 24 Q N -0.169 119.632 119.800 0.000 0.000 2.291 24 Q HA -0.014 4.326 4.340 0.000 0.000 0.205 24 Q C 1.015 177.045 176.000 0.051 0.000 0.970 24 Q CA 1.338 57.167 55.803 0.044 0.000 0.876 24 Q CB -0.638 28.130 28.738 0.049 0.000 0.935 24 Q HN 0.744 nan 8.270 nan 0.000 0.455 25 L N 0.183 121.441 121.223 0.058 0.000 2.591 25 L HA 0.225 4.565 4.340 0.000 0.000 0.228 25 L C 1.004 177.923 176.870 0.081 0.000 1.133 25 L CA 0.422 55.303 54.840 0.069 0.000 0.880 25 L CB -0.228 41.881 42.059 0.083 0.000 1.033 25 L HN 0.475 nan 8.230 nan 0.000 0.450 26 G N -0.503 108.354 108.800 0.095 0.000 2.136 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 26 G C 0.247 175.232 174.900 0.142 0.000 0.989 26 G CA 0.250 45.414 45.100 0.106 0.000 0.682 26 G HN 0.315 nan 8.290 nan 0.000 0.522 27 S N 0.104 115.900 115.700 0.159 0.000 2.601 27 S HA 0.679 5.149 4.470 0.000 0.000 0.271 27 S C 0.354 175.016 174.600 0.104 0.000 1.305 27 S CA 0.224 58.496 58.200 0.120 0.000 1.022 27 S CB 1.531 64.824 63.200 0.156 0.000 0.940 27 S HN 0.416 nan 8.310 nan 0.000 0.525 28 T N 3.097 117.623 114.554 -0.047 0.000 2.792 28 T HA 0.463 4.813 4.350 0.000 0.000 0.280 28 T C -1.188 173.348 174.700 -0.274 0.000 0.990 28 T CA -0.328 61.712 62.100 -0.101 0.000 0.960 28 T CB 0.448 69.307 68.868 -0.015 0.000 0.939 28 T HN 0.424 nan 8.240 nan 0.000 0.439 29 F N 5.020 124.713 119.950 -0.428 0.000 2.427 29 F HA 0.670 5.198 4.527 0.001 0.000 0.348 29 F C -1.316 174.286 175.800 -0.331 0.000 1.125 29 F CA -2.077 55.639 58.000 -0.473 0.000 0.989 29 F CB 0.377 39.033 39.000 -0.572 0.000 1.165 29 F HN 0.438 nan 8.300 nan 0.000 0.442 30 I N 7.673 128.032 120.570 -0.353 0.000 2.382 30 I HA 0.472 4.642 4.170 0.000 0.000 0.286 30 I C -1.135 174.691 176.117 -0.485 0.000 1.002 30 I CA -1.010 60.043 61.300 -0.412 0.000 1.135 30 I CB 1.728 39.584 38.000 -0.238 0.000 1.288 30 I HN 0.409 nan 8.210 nan 0.000 0.448 31 V N 5.397 124.939 119.914 -0.619 0.000 2.789 31 V HA 0.548 4.668 4.120 0.000 0.000 0.311 31 V C -0.426 175.446 176.094 -0.370 0.000 1.073 31 V CA -0.044 61.913 62.300 -0.572 0.000 0.921 31 V CB 2.703 33.931 31.823 -0.991 0.000 1.009 31 V HN 0.736 nan 8.190 nan 0.000 0.426 32 T N 5.627 120.025 114.554 -0.260 0.000 2.771 32 T HA 0.695 5.045 4.350 0.000 0.000 0.281 32 T C -0.178 174.414 174.700 -0.180 0.000 0.982 32 T CA 0.063 62.046 62.100 -0.195 0.000 0.978 32 T CB 1.341 70.133 68.868 -0.127 0.000 0.930 32 T HN 1.072 nan 8.240 nan 0.000 0.447 33 A N 3.003 125.693 122.820 -0.218 0.000 2.253 33 A HA 0.713 5.033 4.320 0.000 0.000 0.316 33 A C 0.806 178.390 177.584 -0.000 0.000 1.327 33 A CA -0.664 51.237 52.037 -0.226 0.000 0.917 33 A CB 0.135 18.745 19.000 -0.650 0.000 1.162 33 A HN 0.926 nan 8.150 nan 0.000 0.535 34 G N 0.565 109.455 108.800 0.149 0.000 2.539 34 G HA2 0.463 4.423 3.960 0.000 0.000 0.258 34 G HA3 0.463 4.423 3.960 0.000 0.000 0.258 34 G C 1.063 176.068 174.900 0.176 0.000 1.202 34 G CA 0.110 45.282 45.100 0.121 0.000 0.851 34 G HN 1.269 nan 8.290 nan 0.000 0.556 35 A N 0.262 123.136 122.820 0.089 0.000 2.019 35 A HA -0.008 4.312 4.320 0.000 0.000 0.219 35 A C 1.622 179.222 177.584 0.027 0.000 1.164 35 A CA 1.751 53.832 52.037 0.073 0.000 0.644 35 A CB -0.023 18.997 19.000 0.034 0.000 0.805 35 A HN 0.498 nan 8.150 nan 0.000 0.449 36 D N -2.062 118.336 120.400 -0.003 0.000 2.369 36 D HA 0.317 4.957 4.640 0.000 0.000 0.211 36 D C 1.158 177.363 176.300 -0.160 0.000 1.077 36 D CA 1.029 54.989 54.000 -0.066 0.000 0.842 36 D CB 0.623 41.400 40.800 -0.038 0.000 0.947 36 D HN 0.554 nan 8.370 nan 0.000 0.509 37 G N 0.216 108.887 108.800 -0.216 0.000 2.273 37 G HA2 -0.035 3.925 3.960 0.000 0.000 0.162 37 G HA3 -0.035 3.925 3.960 0.000 0.000 0.162 37 G C 0.397 175.268 174.900 -0.047 0.000 1.006 37 G CA -0.080 44.731 45.100 -0.483 0.000 0.704 37 G HN 0.469 nan 8.290 nan 0.000 0.487 38 A N 0.496 123.383 122.820 0.112 0.000 2.354 38 A HA 0.794 5.114 4.320 0.000 0.000 0.269 38 A C 0.137 177.849 177.584 0.214 0.000 1.109 38 A CA 0.077 52.198 52.037 0.140 0.000 0.800 38 A CB 0.477 19.524 19.000 0.078 0.000 1.045 38 A HN 0.756 nan 8.150 nan 0.000 0.489 39 L N 2.245 123.564 121.223 0.159 0.000 2.333 39 L HA 0.643 4.983 4.340 0.000 0.000 0.280 39 L C 0.129 177.023 176.870 0.039 0.000 1.004 39 L CA -0.428 54.458 54.840 0.075 0.000 0.820 39 L CB 2.196 44.316 42.059 0.103 0.000 1.247 39 L HN 0.919 nan 8.230 nan 0.000 0.416 40 T N -0.577 113.962 114.554 -0.023 0.000 2.916 40 T HA 0.935 5.285 4.350 0.000 0.000 0.305 40 T C -0.260 174.393 174.700 -0.078 0.000 1.119 40 T CA -0.290 61.796 62.100 -0.025 0.000 1.008 40 T CB 2.618 71.476 68.868 -0.016 0.000 1.129 40 T HN 0.935 nan 8.240 nan 0.000 0.480 41 G N 0.879 109.648 108.800 -0.053 0.000 2.367 41 G HA2 0.549 4.509 3.960 0.000 0.000 0.272 41 G HA3 0.549 4.509 3.960 0.000 0.000 0.272 41 G C -0.862 174.029 174.900 -0.015 0.000 1.271 41 G CA -0.093 44.960 45.100 -0.079 0.000 0.893 41 G HN 1.633 nan 8.290 nan 0.000 0.485 42 T N -2.650 111.900 114.554 -0.008 0.000 2.900 42 T HA 0.695 5.045 4.350 0.000 0.000 0.295 42 T C -1.654 173.133 174.700 0.146 0.000 1.044 42 T CA -0.608 61.532 62.100 0.067 0.000 0.995 42 T CB 2.431 71.317 68.868 0.029 0.000 1.072 42 T HN 1.061 nan 8.240 nan 0.000 0.473 43 Y N 0.632 120.986 120.300 0.091 0.000 2.361 43 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 43 Y C -0.322 175.737 175.900 0.266 0.000 0.965 43 Y CA -0.754 57.432 58.100 0.142 0.000 1.091 43 Y CB 1.845 40.338 38.460 0.055 0.000 1.182 43 Y HN 0.938 nan 8.280 nan 0.000 0.450 44 E N 3.479 123.742 120.200 0.105 0.000 2.199 44 E HA 0.430 4.780 4.350 0.000 0.000 0.265 44 E C -1.004 175.744 176.600 0.247 0.000 0.882 44 E CA -0.562 55.981 56.400 0.239 0.000 0.759 44 E CB 1.232 30.996 29.700 0.107 0.000 1.148 44 E HN 0.663 nan 8.360 nan 0.000 0.412 45 S N 1.703 117.654 115.700 0.419 0.000 2.593 45 S HA 0.321 4.791 4.470 0.000 0.000 0.269 45 S C -0.051 174.660 174.600 0.184 0.000 1.334 45 S CA -0.438 57.950 58.200 0.314 0.000 1.015 45 S CB 1.232 64.608 63.200 0.293 0.000 0.912 45 S HN 0.655 nan 8.310 nan 0.000 0.541 46 A N 1.778 124.680 122.820 0.138 0.000 2.540 46 A HA 0.409 4.729 4.320 0.000 0.000 0.239 46 A C 0.254 177.884 177.584 0.076 0.000 1.061 46 A CA -0.312 51.782 52.037 0.095 0.000 0.758 46 A CB -0.509 18.536 19.000 0.075 0.000 0.991 46 A HN 0.985 nan 8.150 nan 0.000 0.502 47 V N 0.467 120.417 119.914 0.060 0.000 2.914 47 V HA 0.867 4.987 4.120 0.000 0.000 0.314 47 V C 0.243 176.352 176.094 0.026 0.000 1.084 47 V CA 0.276 62.601 62.300 0.041 0.000 0.963 47 V CB 1.297 33.142 31.823 0.036 0.000 1.025 47 V HN 1.120 nan 8.190 nan 0.000 0.432 48 T N 1.546 116.110 114.554 0.017 0.000 3.393 48 T HA 0.294 4.644 4.350 0.000 0.000 0.231 48 T C 1.551 176.253 174.700 0.003 0.000 0.983 48 T CA 1.151 63.257 62.100 0.009 0.000 1.272 48 T CB -0.134 68.739 68.868 0.008 0.000 1.214 48 T HN 1.430 nan 8.240 nan 0.000 0.368 49 A N 2.750 125.571 122.820 0.002 0.000 2.258 49 A HA 0.132 4.453 4.320 0.000 0.000 0.206 49 A C 1.632 179.211 177.584 -0.009 0.000 1.222 49 A CA 1.485 53.520 52.037 -0.003 0.000 0.822 49 A CB -0.925 18.073 19.000 -0.003 0.000 0.804 49 A HN 0.838 nan 8.150 nan 0.000 0.483 50 E N 0.196 120.357 120.200 -0.065 0.000 2.846 50 E HA -0.341 4.009 4.350 0.000 0.000 0.306 50 E C 1.170 177.689 176.600 -0.135 0.000 1.300 50 E CA 2.276 58.636 56.400 -0.066 0.000 1.147 50 E CB -1.802 27.872 29.700 -0.044 0.000 0.952 50 E HN 0.746 nan 8.360 nan 0.000 0.324 51 I N 0.553 120.963 120.570 -0.267 0.000 2.614 51 I HA -0.124 4.046 4.170 0.000 0.000 0.258 51 I C 1.886 177.961 176.117 -0.071 0.000 1.189 51 I CA 1.236 62.339 61.300 -0.328 0.000 1.462 51 I CB -0.202 37.592 38.000 -0.342 0.000 1.092 51 I HN 0.021 nan 8.210 nan 0.000 0.442 52 K N 1.123 121.522 120.400 -0.002 0.000 2.593 52 K HA 0.290 4.611 4.320 0.000 0.000 0.208 52 K C -0.083 176.628 176.600 0.185 0.000 1.051 52 K CA -0.137 56.256 56.287 0.176 0.000 1.111 52 K CB 0.575 33.224 32.500 0.247 0.000 0.849 52 K HN 0.158 nan 8.250 nan 0.000 0.479 53 R N 0.686 121.128 120.500 -0.097 0.000 2.393 53 R HA 0.379 4.719 4.340 0.000 0.000 0.310 53 R C -1.100 175.032 176.300 -0.279 0.000 0.968 53 R CA -0.504 55.589 56.100 -0.011 0.000 0.867 53 R CB 1.057 31.362 30.300 0.008 0.000 1.124 53 R HN -0.030 nan 8.270 nan 0.000 0.450 54 Y N 0.037 120.423 120.300 0.143 0.000 2.545 54 Y HA 0.260 4.810 4.550 -0.000 0.000 0.348 54 Y C 0.194 176.108 175.900 0.024 0.000 1.002 54 Y CA -0.984 57.153 58.100 0.061 0.000 1.039 54 Y CB 1.528 39.956 38.460 -0.053 0.000 1.271 54 Y HN 0.163 nan 8.280 nan 0.000 0.467 55 V N 4.215 124.211 119.914 0.138 0.000 2.740 55 V HA 0.210 4.330 4.120 0.000 0.000 0.303 55 V C -0.210 175.923 176.094 0.065 0.000 1.054 55 V CA -0.075 62.271 62.300 0.077 0.000 1.106 55 V CB 0.375 32.225 31.823 0.046 0.000 0.957 55 V HN 0.578 nan 8.190 nan 0.000 0.486 56 L N 2.989 124.254 121.223 0.070 0.000 2.354 56 L HA 0.997 5.337 4.340 0.000 0.000 0.264 56 L C -0.488 176.434 176.870 0.088 0.000 1.008 56 L CA -0.216 54.680 54.840 0.093 0.000 0.819 56 L CB 2.336 44.473 42.059 0.130 0.000 1.339 56 L HN 0.531 nan 8.230 nan 0.000 0.420 57 T N 0.391 115.021 114.554 0.128 0.000 2.903 57 T HA 0.932 5.282 4.350 0.000 0.000 0.299 57 T C -0.434 174.383 174.700 0.195 0.000 1.093 57 T CA 0.168 62.340 62.100 0.121 0.000 1.002 57 T CB 1.520 70.436 68.868 0.079 0.000 1.127 57 T HN 1.355 nan 8.240 nan 0.000 0.488 58 G N 2.527 111.439 108.800 0.187 0.000 2.570 58 G HA2 0.677 4.637 3.960 0.000 0.000 0.310 58 G HA3 0.677 4.637 3.960 0.000 0.000 0.310 58 G C -2.002 173.013 174.900 0.192 0.000 1.266 58 G CA -0.734 44.505 45.100 0.231 0.000 0.825 58 G HN 0.718 nan 8.290 nan 0.000 0.483 59 R N -1.118 119.513 120.500 0.218 0.000 2.740 59 R HA 0.608 4.948 4.340 0.000 0.000 0.273 59 R C -1.685 174.776 176.300 0.268 0.000 0.998 59 R CA -0.660 55.551 56.100 0.185 0.000 0.900 59 R CB 1.547 31.903 30.300 0.093 0.000 1.223 59 R HN 0.918 nan 8.270 nan 0.000 0.466 60 Y N -2.138 118.200 120.300 0.064 0.000 2.588 60 Y HA 0.459 5.008 4.550 -0.001 0.000 0.343 60 Y C -0.777 175.150 175.900 0.045 0.000 1.065 60 Y CA -1.560 56.578 58.100 0.063 0.000 1.038 60 Y CB 1.124 39.612 38.460 0.045 0.000 1.297 60 Y HN 0.432 nan 8.280 nan 0.000 0.467 61 D N 1.506 121.898 120.400 -0.013 0.000 2.342 61 D HA 0.116 4.756 4.640 0.000 0.000 0.260 61 D C 0.695 176.895 176.300 -0.167 0.000 1.278 61 D CA 0.550 54.493 54.000 -0.095 0.000 0.910 61 D CB 0.861 41.687 40.800 0.045 0.000 1.079 61 D HN 0.686 nan 8.370 nan 0.000 0.496 62 S N 2.296 117.762 115.700 -0.391 0.000 2.603 62 S HA 0.235 4.705 4.470 0.000 0.000 0.220 62 S C 0.777 175.359 174.600 -0.029 0.000 0.967 62 S CA -0.135 57.909 58.200 -0.260 0.000 0.920 62 S CB 0.299 63.277 63.200 -0.370 0.000 0.773 62 S HN 0.453 nan 8.310 nan 0.000 0.529 63 A N 2.460 125.271 122.820 -0.014 0.000 3.266 63 A HA 0.592 4.913 4.320 0.000 0.000 0.310 63 A C -2.739 174.869 177.584 0.040 0.000 1.066 63 A CA -1.280 50.770 52.037 0.022 0.000 0.839 63 A CB 0.384 19.386 19.000 0.003 0.000 1.192 63 A HN 0.349 nan 8.150 nan 0.000 0.496 64 P HA 0.389 nan 4.420 nan 0.000 0.272 64 P C 0.281 177.619 177.300 0.064 0.000 1.240 64 P CA -0.010 63.139 63.100 0.081 0.000 0.791 64 P CB 0.802 32.577 31.700 0.125 0.000 0.978 65 A N 1.307 124.161 122.820 0.056 0.000 2.477 65 A HA 0.345 4.665 4.320 0.000 0.000 0.246 65 A C 0.952 178.566 177.584 0.050 0.000 1.078 65 A CA 0.100 52.164 52.037 0.045 0.000 0.770 65 A CB -0.622 18.401 19.000 0.038 0.000 1.011 65 A HN 0.609 nan 8.150 nan 0.000 0.494 66 T N -0.618 113.962 114.554 0.043 0.000 3.218 66 T HA 0.295 4.645 4.350 0.000 0.000 0.241 66 T C -0.197 174.524 174.700 0.036 0.000 0.929 66 T CA 0.126 62.252 62.100 0.045 0.000 0.979 66 T CB -0.349 68.544 68.868 0.042 0.000 1.129 66 T HN 0.644 nan 8.240 nan 0.000 0.559 67 D N 0.041 120.462 120.400 0.034 0.000 2.501 67 D HA 0.265 4.905 4.640 0.000 0.000 0.226 67 D C 1.464 177.780 176.300 0.027 0.000 1.198 67 D CA -0.254 53.763 54.000 0.028 0.000 0.830 67 D CB -0.403 40.411 40.800 0.025 0.000 1.014 67 D HN 0.535 nan 8.370 nan 0.000 0.496 68 G N -0.197 108.621 108.800 0.031 0.000 2.143 68 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 68 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 68 G C 0.271 175.186 174.900 0.026 0.000 0.981 68 G CA 0.200 45.316 45.100 0.026 0.000 0.665 68 G HN 0.411 nan 8.290 nan 0.000 0.528 69 S N 0.048 115.769 115.700 0.035 0.000 2.617 69 S HA 0.638 5.108 4.470 0.000 0.000 0.269 69 S C 1.161 175.788 174.600 0.045 0.000 1.292 69 S CA 0.071 58.293 58.200 0.037 0.000 1.010 69 S CB 1.413 64.639 63.200 0.042 0.000 0.944 69 S HN 1.206 nan 8.310 nan 0.000 0.536 70 G N 0.634 109.460 108.800 0.043 0.000 2.651 70 G HA2 0.394 4.354 3.960 0.000 0.000 0.260 70 G HA3 0.394 4.354 3.960 0.000 0.000 0.260 70 G C -0.670 174.300 174.900 0.116 0.000 1.216 70 G CA -0.404 44.729 45.100 0.056 0.000 0.913 70 G HN 0.571 nan 8.290 nan 0.000 0.535 71 T N 0.877 115.542 114.554 0.186 0.000 2.753 71 T HA 0.545 4.895 4.350 0.000 0.000 0.297 71 T C 0.601 175.430 174.700 0.216 0.000 0.981 71 T CA -0.005 62.237 62.100 0.237 0.000 0.956 71 T CB 1.044 70.128 68.868 0.360 0.000 0.936 71 T HN 0.822 nan 8.240 nan 0.000 0.463 72 A N 4.150 127.072 122.820 0.169 0.000 2.462 72 A HA 0.609 4.929 4.320 0.000 0.000 0.243 72 A C -0.203 177.500 177.584 0.198 0.000 1.076 72 A CA -0.178 51.951 52.037 0.153 0.000 0.773 72 A CB -0.334 18.729 19.000 0.106 0.000 1.010 72 A HN 0.778 nan 8.150 nan 0.000 0.493 73 L N -0.931 120.413 121.223 0.202 0.000 2.838 73 L HA 1.007 5.347 4.340 0.000 0.000 0.266 73 L C -0.260 176.748 176.870 0.229 0.000 1.040 73 L CA -0.213 54.781 54.840 0.256 0.000 0.906 73 L CB 0.937 43.186 42.059 0.317 0.000 1.501 73 L HN 1.289 nan 8.230 nan 0.000 0.407 74 G N -1.075 107.887 108.800 0.271 0.000 2.698 74 G HA2 0.713 4.673 3.960 0.000 0.000 0.293 74 G HA3 0.713 4.673 3.960 0.000 0.000 0.293 74 G C -2.391 172.718 174.900 0.348 0.000 1.437 74 G CA -0.052 45.166 45.100 0.197 0.000 0.852 74 G HN 1.509 nan 8.290 nan 0.000 0.499 75 W N -0.482 120.878 121.300 0.100 0.000 3.025 75 W HA 0.804 5.464 4.660 0.000 0.000 0.343 75 W C -1.088 175.513 176.519 0.137 0.000 1.246 75 W CA -1.253 56.135 57.345 0.072 0.000 1.178 75 W CB 1.061 30.519 29.460 -0.004 0.000 1.463 75 W HN 0.596 nan 8.180 nan 0.000 0.578 76 T N 1.772 116.478 114.554 0.254 0.000 2.876 76 T HA 0.602 4.953 4.350 0.000 0.000 0.289 76 T C -1.407 173.367 174.700 0.124 0.000 1.014 76 T CA -0.631 61.540 62.100 0.118 0.000 0.986 76 T CB 1.808 70.701 68.868 0.041 0.000 1.021 76 T HN 0.426 nan 8.240 nan 0.000 0.458 77 V N 2.330 122.223 119.914 -0.035 0.000 2.444 77 V HA 0.701 4.821 4.120 0.000 0.000 0.294 77 V C 0.129 175.895 176.094 -0.546 0.000 1.022 77 V CA -1.004 61.079 62.300 -0.362 0.000 0.850 77 V CB 1.399 32.763 31.823 -0.766 0.000 0.992 77 V HN 1.108 nan 8.190 nan 0.000 0.426 78 A N 4.123 126.733 122.820 -0.349 0.000 2.320 78 A HA 0.484 4.804 4.320 0.000 0.000 0.287 78 A C -0.307 177.091 177.584 -0.310 0.000 1.181 78 A CA -0.357 51.523 52.037 -0.261 0.000 0.831 78 A CB 0.106 19.068 19.000 -0.062 0.000 1.102 78 A HN 0.955 nan 8.150 nan 0.000 0.513 79 W N 2.489 123.719 121.300 -0.116 0.000 2.564 79 W HA 0.262 4.923 4.660 0.001 0.000 0.447 79 W C 0.843 177.374 176.519 0.021 0.000 0.701 79 W CA 0.055 57.221 57.345 -0.299 0.000 2.223 79 W CB 0.125 29.374 29.460 -0.352 0.000 0.990 79 W HN 0.563 nan 8.180 nan 0.000 0.698 80 K N 2.521 123.108 120.400 0.312 0.000 2.376 80 K HA 0.200 4.520 4.320 0.000 0.000 0.257 80 K C -0.252 176.545 176.600 0.327 0.000 0.939 80 K CA -0.469 55.998 56.287 0.300 0.000 0.809 80 K CB 0.740 33.326 32.500 0.144 0.000 1.121 80 K HN 0.109 nan 8.250 nan 0.000 0.425 81 N N 1.757 120.585 118.700 0.214 0.000 3.283 81 N HA 0.206 4.946 4.740 0.000 0.000 0.338 81 N C -0.022 175.422 175.510 -0.110 0.000 1.517 81 N CA -0.669 52.369 53.050 -0.020 0.000 0.733 81 N CB 0.044 38.371 38.487 -0.266 0.000 1.797 81 N HN 0.335 nan 8.380 nan 0.000 0.637 82 N N -1.287 117.224 118.700 -0.316 0.000 2.571 82 N HA 0.024 4.764 4.740 0.000 0.000 0.189 82 N C -0.040 175.112 175.510 -0.597 0.000 1.154 82 N CA 0.730 53.479 53.050 -0.503 0.000 0.907 82 N CB -0.181 37.907 38.487 -0.666 0.000 0.977 82 N HN 0.490 nan 8.380 nan 0.000 0.449 83 Y N -0.424 119.864 120.300 -0.021 0.000 2.526 83 Y HA 0.364 4.914 4.550 -0.000 0.000 0.265 83 Y C 0.585 176.499 175.900 0.023 0.000 1.092 83 Y CA -0.120 57.977 58.100 -0.006 0.000 1.277 83 Y CB 0.782 39.228 38.460 -0.024 0.000 1.228 83 Y HN -0.224 nan 8.280 nan 0.000 0.507 84 R N 0.139 120.744 120.500 0.175 0.000 2.680 84 R HA 0.387 4.727 4.340 0.000 0.000 0.269 84 R C -1.799 174.595 176.300 0.158 0.000 1.026 84 R CA -0.882 55.320 56.100 0.170 0.000 0.889 84 R CB 1.800 32.242 30.300 0.238 0.000 1.241 84 R HN -0.142 nan 8.270 nan 0.000 0.463 85 N N 0.298 119.027 118.700 0.048 0.000 2.549 85 N HA 0.285 5.025 4.740 0.000 0.000 0.290 85 N C -0.778 174.583 175.510 -0.248 0.000 1.122 85 N CA -0.198 52.808 53.050 -0.073 0.000 0.885 85 N CB 2.094 40.459 38.487 -0.203 0.000 1.455 85 N HN 0.744 nan 8.380 nan 0.000 0.521 86 A N 2.069 124.830 122.820 -0.098 0.000 2.275 86 A HA 0.144 4.464 4.320 0.000 0.000 0.212 86 A C 0.005 177.560 177.584 -0.048 0.000 1.201 86 A CA 0.215 52.193 52.037 -0.098 0.000 0.843 86 A CB -0.493 18.462 19.000 -0.075 0.000 0.873 86 A HN 0.791 nan 8.150 nan 0.000 0.492 87 H N 0.344 119.462 119.070 0.081 0.000 2.677 87 H HA -0.143 4.413 4.556 0.000 0.000 0.321 87 H C 0.133 175.490 175.328 0.048 0.000 1.171 87 H CA 0.829 56.911 56.048 0.056 0.000 1.139 87 H CB -2.106 27.673 29.762 0.029 0.000 1.515 87 H HN 0.850 nan 8.280 nan 0.000 0.423 88 S N -1.700 114.106 115.700 0.176 0.000 2.615 88 S HA 0.920 5.390 4.470 0.000 0.000 0.269 88 S C -0.837 173.912 174.600 0.249 0.000 1.161 88 S CA -0.445 57.851 58.200 0.162 0.000 0.817 88 S CB 3.056 66.306 63.200 0.085 0.000 1.131 88 S HN 1.032 nan 8.310 nan 0.000 0.467 89 A N 0.701 123.635 122.820 0.191 0.000 2.547 89 A HA 0.811 5.131 4.320 0.000 0.000 0.297 89 A C -0.653 176.948 177.584 0.028 0.000 1.056 89 A CA -0.691 51.391 52.037 0.075 0.000 0.688 89 A CB 1.632 20.621 19.000 -0.018 0.000 1.282 89 A HN 0.875 nan 8.150 nan 0.000 0.400 90 T N 2.060 116.564 114.554 -0.083 0.000 2.829 90 T HA 0.723 5.073 4.350 0.000 0.000 0.280 90 T C 0.001 174.440 174.700 -0.436 0.000 0.999 90 T CA -0.093 61.795 62.100 -0.353 0.000 0.983 90 T CB 1.432 69.886 68.868 -0.689 0.000 0.968 90 T HN 1.037 nan 8.240 nan 0.000 0.446 91 T N 0.143 114.441 114.554 -0.425 0.000 2.829 91 T HA 0.606 4.957 4.350 0.000 0.000 0.280 91 T C -0.923 173.505 174.700 -0.453 0.000 0.999 91 T CA -0.897 61.013 62.100 -0.316 0.000 0.983 91 T CB 1.144 69.916 68.868 -0.159 0.000 0.968 91 T HN 0.558 nan 8.240 nan 0.000 0.446 92 W N 1.705 122.612 121.300 -0.655 0.000 2.478 92 W HA 0.578 5.239 4.660 0.001 0.000 0.318 92 W C 0.139 176.328 176.519 -0.550 0.000 1.062 92 W CA -0.888 56.039 57.345 -0.696 0.000 1.210 92 W CB 2.137 30.713 29.460 -1.473 0.000 1.325 92 W HN 0.706 nan 8.180 nan 0.000 0.496 93 S N 1.880 117.538 115.700 -0.070 0.000 2.502 93 S HA 0.882 5.352 4.470 0.000 0.000 0.304 93 S C -0.130 174.502 174.600 0.053 0.000 1.097 93 S CA -0.008 58.184 58.200 -0.013 0.000 1.045 93 S CB 1.452 64.645 63.200 -0.011 0.000 1.019 93 S HN 0.766 nan 8.310 nan 0.000 0.481 94 G N 2.690 111.547 108.800 0.096 0.000 2.435 94 G HA2 0.509 4.469 3.960 0.000 0.000 0.296 94 G HA3 0.509 4.469 3.960 0.000 0.000 0.296 94 G C -2.139 172.850 174.900 0.147 0.000 1.240 94 G CA -0.634 44.545 45.100 0.130 0.000 0.872 94 G HN 0.897 nan 8.290 nan 0.000 0.480 95 Q N -1.167 118.724 119.800 0.152 0.000 2.345 95 Q HA 0.607 4.947 4.340 0.000 0.000 0.275 95 Q C -1.847 174.243 176.000 0.150 0.000 1.063 95 Q CA -1.054 54.840 55.803 0.151 0.000 0.819 95 Q CB 2.669 31.472 28.738 0.109 0.000 1.356 95 Q HN 0.755 nan 8.270 nan 0.000 0.418 96 Y N 1.902 122.228 120.300 0.044 0.000 2.316 96 Y HA 0.520 5.071 4.550 0.001 0.000 0.331 96 Y C -1.398 174.535 175.900 0.055 0.000 1.083 96 Y CA -0.364 57.735 58.100 -0.002 0.000 1.206 96 Y CB 1.209 39.645 38.460 -0.042 0.000 1.195 96 Y HN 0.504 nan 8.280 nan 0.000 0.497 97 V N 7.264 126.777 119.914 -0.668 0.000 2.444 97 V HA 0.586 4.706 4.120 0.000 0.000 0.294 97 V C 0.520 176.157 176.094 -0.762 0.000 1.022 97 V CA -0.300 61.684 62.300 -0.527 0.000 0.850 97 V CB 1.050 32.765 31.823 -0.181 0.000 0.992 97 V HN 1.079 nan 8.190 nan 0.000 0.426 98 G N 2.284 110.722 108.800 -0.603 0.000 2.543 98 G HA2 0.773 4.734 3.960 0.000 0.000 0.267 98 G HA3 0.773 4.734 3.960 0.000 0.000 0.267 98 G C 0.353 175.223 174.900 -0.051 0.000 1.406 98 G CA 0.120 45.053 45.100 -0.278 0.000 1.048 98 G HN 1.628 nan 8.290 nan 0.000 0.548 99 G N -1.968 106.860 108.800 0.046 0.000 2.587 99 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 99 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 99 G C 1.108 176.039 174.900 0.053 0.000 1.327 99 G CA 0.771 45.897 45.100 0.044 0.000 0.898 99 G HN 1.721 nan 8.290 nan 0.000 0.551 100 A N -1.216 121.628 122.820 0.040 0.000 1.968 100 A HA 0.306 4.626 4.320 0.000 0.000 0.217 100 A C 1.346 178.957 177.584 0.045 0.000 1.169 100 A CA 2.229 54.289 52.037 0.037 0.000 0.638 100 A CB -0.113 18.903 19.000 0.028 0.000 0.812 100 A HN 0.529 nan 8.150 nan 0.000 0.446 101 E N 0.509 120.740 120.200 0.053 0.000 3.012 101 E HA 0.454 4.804 4.350 0.000 0.000 0.228 101 E C -0.257 176.405 176.600 0.104 0.000 1.184 101 E CA -0.155 56.288 56.400 0.072 0.000 1.407 101 E CB 0.245 29.982 29.700 0.061 0.000 1.438 101 E HN 0.469 nan 8.360 nan 0.000 0.435 102 A N 2.014 124.915 122.820 0.135 0.000 2.520 102 A HA 0.267 4.587 4.320 0.000 0.000 0.235 102 A C 0.376 178.183 177.584 0.371 0.000 1.065 102 A CA 0.259 52.424 52.037 0.212 0.000 0.764 102 A CB 0.476 19.673 19.000 0.329 0.000 1.002 102 A HN 0.209 nan 8.150 nan 0.000 0.502 103 R N 0.734 121.410 120.500 0.293 0.000 2.698 103 R HA 0.509 4.850 4.340 0.000 0.000 0.275 103 R C -1.525 174.841 176.300 0.110 0.000 1.001 103 R CA -0.539 55.747 56.100 0.310 0.000 0.896 103 R CB 1.625 32.030 30.300 0.175 0.000 1.218 103 R HN 0.686 nan 8.270 nan 0.000 0.462 104 I N 2.197 122.812 120.570 0.074 0.000 2.359 104 I HA 0.307 4.477 4.170 0.000 0.000 0.284 104 I C -0.398 175.903 176.117 0.308 0.000 1.018 104 I CA -0.498 60.838 61.300 0.060 0.000 1.173 104 I CB 1.272 39.156 38.000 -0.194 0.000 1.326 104 I HN 0.334 nan 8.210 nan 0.000 0.462 105 N N 4.755 123.594 118.700 0.232 0.000 2.426 105 N HA 0.421 5.161 4.740 0.000 0.000 0.257 105 N C -0.382 175.278 175.510 0.251 0.000 1.002 105 N CA -0.399 52.790 53.050 0.232 0.000 0.942 105 N CB 1.412 39.983 38.487 0.140 0.000 1.112 105 N HN 0.604 nan 8.380 nan 0.000 0.499 106 T N -0.746 114.003 114.554 0.326 0.000 2.916 106 T HA 0.407 4.757 4.350 0.000 0.000 0.292 106 T C -0.771 174.079 174.700 0.251 0.000 1.055 106 T CA -0.944 61.344 62.100 0.313 0.000 1.009 106 T CB 1.816 70.975 68.868 0.484 0.000 1.118 106 T HN 0.253 nan 8.240 nan 0.000 0.497 107 Q N 1.032 120.915 119.800 0.138 0.000 2.348 107 Q HA 0.571 4.911 4.340 0.000 0.000 0.271 107 Q C -1.025 174.962 176.000 -0.021 0.000 1.067 107 Q CA -0.991 54.809 55.803 -0.005 0.000 0.839 107 Q CB 2.401 31.100 28.738 -0.065 0.000 1.354 107 Q HN 0.846 nan 8.270 nan 0.000 0.447 108 W N 1.462 122.653 121.300 -0.182 0.000 3.031 108 W HA 0.714 5.374 4.660 -0.000 0.000 0.337 108 W C -2.057 174.259 176.519 -0.340 0.000 1.187 108 W CA -1.032 56.051 57.345 -0.436 0.000 1.166 108 W CB 0.755 29.673 29.460 -0.903 0.000 1.437 108 W HN 0.419 nan 8.180 nan 0.000 0.551 109 L N 3.616 124.860 121.223 0.035 0.000 2.376 109 L HA 0.410 4.750 4.340 0.000 0.000 0.275 109 L C -0.922 175.971 176.870 0.038 0.000 0.987 109 L CA -0.983 53.879 54.840 0.037 0.000 0.828 109 L CB 1.854 43.880 42.059 -0.055 0.000 1.249 109 L HN 0.286 nan 8.230 nan 0.000 0.409 110 L N 3.293 124.592 121.223 0.128 0.000 2.294 110 L HA 0.552 4.892 4.340 0.000 0.000 0.283 110 L C -0.395 176.472 176.870 -0.004 0.000 1.015 110 L CA 0.302 55.144 54.840 0.004 0.000 0.831 110 L CB 1.582 43.620 42.059 -0.034 0.000 1.217 110 L HN 0.448 nan 8.230 nan 0.000 0.420 111 T N 3.343 117.887 114.554 -0.017 0.000 2.771 111 T HA 0.490 4.840 4.350 0.000 0.000 0.281 111 T C -0.025 174.670 174.700 -0.009 0.000 0.982 111 T CA -0.332 61.756 62.100 -0.021 0.000 0.978 111 T CB 0.996 69.852 68.868 -0.020 0.000 0.930 111 T HN 0.649 nan 8.240 nan 0.000 0.447 112 S N 1.848 117.531 115.700 -0.029 0.000 2.554 112 S HA 0.577 5.047 4.470 0.000 0.000 0.278 112 S C 0.874 175.468 174.600 -0.010 0.000 1.242 112 S CA -0.868 57.323 58.200 -0.014 0.000 1.051 112 S CB 1.155 64.329 63.200 -0.044 0.000 0.986 112 S HN 0.884 nan 8.310 nan 0.000 0.502 113 G N 2.046 110.857 108.800 0.020 0.000 2.365 113 G HA2 0.451 4.411 3.960 0.000 0.000 0.249 113 G HA3 0.451 4.411 3.960 0.000 0.000 0.249 113 G C 0.068 174.951 174.900 -0.028 0.000 1.288 113 G CA -0.247 44.851 45.100 -0.003 0.000 0.887 113 G HN 0.712 nan 8.290 nan 0.000 0.524 114 T N -1.059 113.471 114.554 -0.040 0.000 2.883 114 T HA 0.709 5.059 4.350 0.000 0.000 0.296 114 T C 0.499 175.178 174.700 -0.035 0.000 1.117 114 T CA -0.201 61.870 62.100 -0.048 0.000 1.006 114 T CB 1.407 70.231 68.868 -0.074 0.000 1.191 114 T HN 0.811 nan 8.240 nan 0.000 0.508 115 T N -0.688 113.850 114.554 -0.027 0.000 2.748 115 T HA 0.267 4.617 4.350 0.000 0.000 0.304 115 T C 1.124 175.827 174.700 0.004 0.000 1.041 115 T CA -0.273 61.821 62.100 -0.010 0.000 1.033 115 T CB 0.242 69.110 68.868 -0.000 0.000 0.995 115 T HN 0.742 nan 8.240 nan 0.000 0.536 116 E N 0.638 120.848 120.200 0.017 0.000 2.110 116 E HA -0.109 4.241 4.350 0.000 0.000 0.193 116 E C 2.446 179.087 176.600 0.069 0.000 0.988 116 E CA 1.095 57.516 56.400 0.035 0.000 0.804 116 E CB -0.420 29.298 29.700 0.030 0.000 0.745 116 E HN 0.807 nan 8.360 nan 0.000 0.458 117 A N 1.209 124.072 122.820 0.072 0.000 2.070 117 A HA -0.133 4.187 4.320 0.000 0.000 0.220 117 A C 1.569 179.271 177.584 0.197 0.000 1.159 117 A CA 1.139 53.248 52.037 0.120 0.000 0.656 117 A CB -0.082 18.971 19.000 0.089 0.000 0.800 117 A HN 0.123 nan 8.150 nan 0.000 0.453 118 N N -0.628 118.126 118.700 0.089 0.000 2.236 118 N HA 0.235 4.975 4.740 0.000 0.000 0.196 118 N C 1.432 176.836 175.510 -0.178 0.000 1.114 118 N CA 0.763 53.794 53.050 -0.033 0.000 0.859 118 N CB 0.127 38.569 38.487 -0.074 0.000 0.982 118 N HN 0.406 nan 8.380 nan 0.000 0.493 119 A N 1.384 124.190 122.820 -0.023 0.000 1.972 119 A HA -0.132 4.189 4.320 0.000 0.000 0.219 119 A C 1.927 179.476 177.584 -0.059 0.000 1.169 119 A CA 0.987 53.002 52.037 -0.036 0.000 0.635 119 A CB -0.960 18.059 19.000 0.032 0.000 0.810 119 A HN 0.625 nan 8.150 nan 0.000 0.446 120 W N 1.355 122.651 121.300 -0.008 0.000 2.364 120 W HA -0.156 4.504 4.660 0.000 0.000 0.281 120 W C 1.011 177.524 176.519 -0.010 0.000 1.219 120 W CA 1.347 58.686 57.345 -0.009 0.000 1.220 120 W CB -0.548 28.906 29.460 -0.009 0.000 1.127 120 W HN 0.516 nan 8.180 nan 0.000 0.556 121 K N 1.446 121.199 120.400 -1.079 0.000 2.498 121 K HA 0.226 4.546 4.320 0.000 0.000 0.207 121 K C 1.419 177.722 176.600 -0.495 0.000 1.033 121 K CA 0.655 56.315 56.287 -1.045 0.000 1.138 121 K CB -0.152 31.317 32.500 -1.718 0.000 0.860 121 K HN -0.021 nan 8.250 nan 0.000 0.490 122 S N -0.287 115.226 115.700 -0.312 0.000 2.489 122 S HA -0.022 4.449 4.470 0.000 0.000 0.228 122 S C 0.459 174.986 174.600 -0.121 0.000 0.995 122 S CA 0.143 58.234 58.200 -0.181 0.000 0.934 122 S CB -0.196 62.935 63.200 -0.115 0.000 0.771 122 S HN 0.224 nan 8.310 nan 0.000 0.522 123 T N 2.378 116.866 114.554 -0.110 0.000 2.841 123 T HA 0.504 4.854 4.350 0.000 0.000 0.285 123 T C -0.597 174.072 174.700 -0.051 0.000 0.991 123 T CA -0.705 61.358 62.100 -0.061 0.000 0.966 123 T CB 1.737 70.577 68.868 -0.046 0.000 0.962 123 T HN 0.212 nan 8.240 nan 0.000 0.438 124 R N 1.262 121.760 120.500 -0.003 0.000 2.598 124 R HA 0.816 5.156 4.340 0.000 0.000 0.279 124 R C -0.896 175.396 176.300 -0.013 0.000 0.984 124 R CA -0.866 55.249 56.100 0.026 0.000 0.999 124 R CB 1.912 32.293 30.300 0.135 0.000 1.114 124 R HN 0.381 nan 8.270 nan 0.000 0.493 125 V N 0.950 120.718 119.914 -0.244 0.000 2.876 125 V HA 0.897 5.017 4.120 0.000 0.000 0.312 125 V C -0.538 174.905 176.094 -1.085 0.000 1.085 125 V CA -0.113 61.847 62.300 -0.567 0.000 0.945 125 V CB 1.917 33.543 31.823 -0.329 0.000 1.017 125 V HN 0.955 nan 8.190 nan 0.000 0.428 126 G N 3.776 111.476 108.800 -1.834 0.000 2.561 126 G HA2 0.664 4.624 3.960 0.000 0.000 0.310 126 G HA3 0.664 4.624 3.960 0.000 0.000 0.310 126 G C -1.649 172.442 174.900 -1.347 0.000 1.292 126 G CA -0.157 43.931 45.100 -1.688 0.000 0.811 126 G HN 1.611 nan 8.290 nan 0.000 0.482 127 H N -1.380 117.298 119.070 -0.654 0.000 2.865 127 H HA 0.771 5.327 4.556 0.000 0.000 0.362 127 H C -2.005 173.451 175.328 0.213 0.000 1.114 127 H CA -0.951 54.997 56.048 -0.167 0.000 1.208 127 H CB 2.441 32.139 29.762 -0.108 0.000 1.727 127 H HN 0.277 nan 8.280 nan 0.000 0.534 128 D N 2.185 122.847 120.400 0.436 0.000 2.505 128 D HA 0.342 4.982 4.640 0.000 0.000 0.249 128 D C -0.599 175.804 176.300 0.173 0.000 1.082 128 D CA -0.512 53.657 54.000 0.282 0.000 0.839 128 D CB 2.274 43.278 40.800 0.340 0.000 1.317 128 D HN 0.642 nan 8.370 nan 0.000 0.497 129 T N 2.205 116.779 114.554 0.034 0.000 2.772 129 T HA 0.420 4.770 4.350 0.000 0.000 0.288 129 T C -0.281 174.418 174.700 -0.000 0.000 0.994 129 T CA -0.445 61.721 62.100 0.111 0.000 0.951 129 T CB 0.080 69.038 68.868 0.150 0.000 0.933 129 T HN 0.053 nan 8.240 nan 0.000 0.447 130 F N 2.785 122.917 119.950 0.302 0.000 2.408 130 F HA 0.541 5.069 4.527 0.001 0.000 0.344 130 F C 1.321 177.434 175.800 0.521 0.000 1.112 130 F CA -0.729 57.507 58.000 0.394 0.000 1.096 130 F CB 1.357 40.578 39.000 0.368 0.000 1.129 130 F HN 0.496 nan 8.300 nan 0.000 0.486 131 T N -1.306 113.669 114.554 0.702 0.000 2.926 131 T HA 0.413 4.763 4.350 0.000 0.000 0.289 131 T C 0.512 175.472 174.700 0.433 0.000 1.054 131 T CA -1.054 61.389 62.100 0.571 0.000 1.015 131 T CB 1.937 71.000 68.868 0.325 0.000 1.167 131 T HN 0.564 nan 8.240 nan 0.000 0.526 132 K N -0.055 120.408 120.400 0.104 0.000 2.432 132 K HA 0.225 4.545 4.320 0.000 0.000 0.196 132 K C 0.825 177.505 176.600 0.132 0.000 1.038 132 K CA 0.346 56.551 56.287 -0.138 0.000 0.986 132 K CB -0.048 32.272 32.500 -0.300 0.000 0.782 132 K HN 0.577 nan 8.250 nan 0.000 0.485 133 V N -1.421 118.588 119.914 0.158 0.000 2.815 133 V HA 0.368 4.488 4.120 0.000 0.000 0.314 133 V C -0.153 175.904 176.094 -0.062 0.000 1.064 133 V CA -1.468 60.852 62.300 0.034 0.000 0.952 133 V CB 1.846 33.660 31.823 -0.016 0.000 1.020 133 V HN -0.047 nan 8.190 nan 0.000 0.439 134 K N 0.000 120.150 120.400 -0.416 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.038 56.287 -0.415 0.000 0.838 134 K CB 0.000 32.213 32.500 -0.478 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543