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 3huw_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 4.201 125.416 121.223 -0.014 0.000 2.719 2 L HA -0.126 4.214 4.340 -0.000 0.000 0.708 2 L C 1.061 177.920 176.870 -0.018 0.000 1.102 2 L CA 1.242 56.072 54.840 -0.017 0.000 1.378 2 L CB -1.805 40.242 42.059 -0.019 0.000 2.051 2 L HN 0.885 nan 8.230 nan 0.000 0.945 3 T N -1.188 113.356 114.554 -0.018 0.000 2.569 3 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 3 T C 0.739 175.427 174.700 -0.019 0.000 1.074 3 T CA 1.331 63.420 62.100 -0.018 0.000 1.176 3 T CB 0.107 68.965 68.868 -0.018 0.000 0.863 3 T HN 0.662 nan 8.240 nan 0.000 0.410 4 D N 2.631 123.020 120.400 -0.018 0.000 2.392 4 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 4 D C -1.712 174.581 176.300 -0.012 0.000 1.074 4 D CA -2.353 51.638 54.000 -0.014 0.000 0.838 4 D CB 2.160 42.950 40.800 -0.016 0.000 1.067 4 D HN 0.133 nan 8.370 nan 0.000 0.511 5 P HA -0.075 nan 4.420 nan 0.000 0.221 5 P C 1.613 178.909 177.300 -0.005 0.000 1.150 5 P CA 0.308 63.402 63.100 -0.010 0.000 0.800 5 P CB 0.793 32.488 31.700 -0.007 0.000 0.787 6 I N 1.731 122.314 120.570 0.021 0.000 2.094 6 I HA -0.165 4.005 4.170 -0.000 0.000 0.234 6 I C 2.796 178.896 176.117 -0.028 0.000 1.063 6 I CA 1.763 63.073 61.300 0.017 0.000 1.328 6 I CB -1.806 36.246 38.000 0.087 0.000 1.058 6 I HN -0.120 nan 8.210 nan 0.000 0.400 7 A N -0.055 122.750 122.820 -0.026 0.000 2.093 7 A HA -0.338 3.982 4.320 -0.000 0.000 0.222 7 A C 1.948 179.498 177.584 -0.056 0.000 1.162 7 A CA 2.380 54.388 52.037 -0.049 0.000 0.655 7 A CB -1.163 17.811 19.000 -0.042 0.000 0.805 7 A HN 0.596 nan 8.150 nan 0.000 0.461 8 D N -1.013 119.360 120.400 -0.044 0.000 2.075 8 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 8 D C 1.965 178.231 176.300 -0.056 0.000 0.985 8 D CA 1.733 55.707 54.000 -0.044 0.000 0.834 8 D CB -0.266 40.513 40.800 -0.034 0.000 0.987 8 D HN 0.393 nan 8.370 nan 0.000 0.452 9 M N -0.343 119.222 119.600 -0.059 0.000 2.352 9 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 9 M C 2.018 178.263 176.300 -0.092 0.000 1.068 9 M CA 1.688 56.945 55.300 -0.073 0.000 1.082 9 M CB -0.386 32.163 32.600 -0.085 0.000 1.262 9 M HN 0.177 nan 8.290 nan 0.000 0.444 10 L N 0.287 121.444 121.223 -0.111 0.000 2.010 10 L HA -0.294 4.046 4.340 -0.000 0.000 0.219 10 L C 2.469 179.256 176.870 -0.140 0.000 1.077 10 L CA 2.588 57.342 54.840 -0.143 0.000 0.773 10 L CB -1.736 40.227 42.059 -0.159 0.000 0.892 10 L HN 0.430 nan 8.230 nan 0.000 0.436 11 T N -1.259 113.226 114.554 -0.115 0.000 2.746 11 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 11 T C 2.027 176.673 174.700 -0.090 0.000 1.039 11 T CA 1.172 63.209 62.100 -0.104 0.000 1.142 11 T CB -0.198 68.621 68.868 -0.082 0.000 0.866 11 T HN 0.267 nan 8.240 nan 0.000 0.444 12 R N 0.394 120.849 120.500 -0.074 0.000 2.103 12 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 12 R C 2.420 178.678 176.300 -0.070 0.000 1.142 12 R CA 1.434 57.499 56.100 -0.059 0.000 0.960 12 R CB -0.617 29.656 30.300 -0.045 0.000 0.858 12 R HN 0.431 nan 8.270 nan 0.000 0.439 13 I N -0.062 120.455 120.570 -0.089 0.000 2.163 13 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 13 I C 2.732 178.777 176.117 -0.120 0.000 1.081 13 I CA 1.123 62.362 61.300 -0.101 0.000 1.353 13 I CB -0.357 37.569 38.000 -0.122 0.000 1.054 13 I HN 0.157 nan 8.210 nan 0.000 0.407 14 R N 1.136 121.552 120.500 -0.140 0.000 2.159 14 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 14 R C 1.963 178.189 176.300 -0.122 0.000 1.131 14 R CA 1.396 57.405 56.100 -0.151 0.000 0.982 14 R CB -0.139 30.064 30.300 -0.161 0.000 0.868 14 R HN 0.454 nan 8.270 nan 0.000 0.453 15 N N 0.121 118.762 118.700 -0.098 0.000 2.216 15 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 15 N C 1.562 177.026 175.510 -0.078 0.000 1.017 15 N CA 1.279 54.280 53.050 -0.082 0.000 0.861 15 N CB -0.133 38.317 38.487 -0.062 0.000 0.986 15 N HN 0.253 nan 8.380 nan 0.000 0.428 16 A N 1.174 123.957 122.820 -0.061 0.000 1.840 16 A HA -0.091 4.228 4.320 -0.000 0.000 0.214 16 A C 2.358 179.936 177.584 -0.010 0.000 1.198 16 A CA 2.106 54.130 52.037 -0.022 0.000 0.608 16 A CB -1.214 17.789 19.000 0.005 0.000 0.839 16 A HN 0.355 nan 8.150 nan 0.000 0.443 17 T N -0.100 114.422 114.554 -0.054 0.000 2.665 17 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 17 T C 1.822 176.412 174.700 -0.184 0.000 1.035 17 T CA 1.728 63.775 62.100 -0.088 0.000 1.151 17 T CB -0.344 68.386 68.868 -0.229 0.000 0.862 17 T HN 0.308 nan 8.240 nan 0.000 0.438 18 R N 1.165 121.532 120.500 -0.222 0.000 2.377 18 R HA 0.073 4.413 4.340 -0.000 0.000 0.207 18 R C 2.158 178.182 176.300 -0.461 0.000 1.075 18 R CA 0.556 56.474 56.100 -0.304 0.000 1.035 18 R CB -0.749 29.444 30.300 -0.179 0.000 0.857 18 R HN 0.630 nan 8.270 nan 0.000 0.475 19 V N -5.544 114.123 119.914 -0.413 0.000 3.548 19 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 19 V C -0.849 175.099 176.094 -0.243 0.000 1.446 19 V CA -0.762 61.337 62.300 -0.335 0.000 1.023 19 V CB -0.357 31.399 31.823 -0.110 0.000 0.820 19 V HN 0.236 nan 8.190 nan 0.000 0.438 20 Y N -0.247 120.152 120.300 0.165 0.000 2.696 20 Y HA 0.009 4.559 4.550 -0.000 0.000 0.037 20 Y C -0.115 175.779 175.900 -0.009 0.000 1.904 20 Y CA 0.998 59.156 58.100 0.095 0.000 1.277 20 Y CB -1.482 36.926 38.460 -0.088 0.000 1.935 20 Y HN 0.691 nan 8.280 nan 0.000 0.281 21 K N 1.199 121.730 120.400 0.219 0.000 2.555 21 K HA 0.526 4.846 4.320 -0.000 0.000 0.279 21 K C 0.759 177.453 176.600 0.157 0.000 0.986 21 K CA -0.276 56.087 56.287 0.127 0.000 0.880 21 K CB 1.759 34.327 32.500 0.114 0.000 1.474 21 K HN 0.344 nan 8.250 nan 0.000 0.433 22 E N 0.859 121.119 120.200 0.099 0.000 2.031 22 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 22 E C -0.290 176.405 176.600 0.158 0.000 0.994 22 E CA 2.067 58.556 56.400 0.149 0.000 0.800 22 E CB 0.124 29.899 29.700 0.126 0.000 0.752 22 E HN 0.539 nan 8.360 nan 0.000 0.447 23 S N -3.123 112.593 115.700 0.026 0.000 2.656 23 S HA 0.469 4.939 4.470 -0.000 0.000 0.265 23 S C -0.665 173.874 174.600 -0.102 0.000 1.110 23 S CA -0.591 57.543 58.200 -0.110 0.000 0.821 23 S CB 1.247 64.142 63.200 -0.508 0.000 1.099 23 S HN 0.065 nan 8.310 nan 0.000 0.471 24 T N 0.897 115.381 114.554 -0.117 0.000 2.888 24 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 24 T C -1.907 172.744 174.700 -0.083 0.000 1.063 24 T CA -0.717 61.338 62.100 -0.076 0.000 1.010 24 T CB 1.230 70.073 68.868 -0.043 0.000 1.214 24 T HN 0.697 nan 8.240 nan 0.000 0.533 25 D N 1.506 121.885 120.400 -0.035 0.000 2.462 25 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 25 D C -0.263 176.154 176.300 0.195 0.000 1.117 25 D CA -0.465 53.554 54.000 0.032 0.000 0.900 25 D CB 1.000 41.739 40.800 -0.102 0.000 1.039 25 D HN 0.357 nan 8.370 nan 0.000 0.516 26 V N 1.668 121.668 119.914 0.143 0.000 2.732 26 V HA 0.479 4.599 4.120 -0.000 0.000 0.297 26 V C -2.488 173.641 176.094 0.060 0.000 1.060 26 V CA -2.093 60.266 62.300 0.098 0.000 1.038 26 V CB 1.337 33.159 31.823 -0.000 0.000 1.003 26 V HN 0.222 nan 8.190 nan 0.000 0.481 27 P HA 0.222 nan 4.420 nan 0.000 0.265 27 P C -0.398 176.750 177.300 -0.253 0.000 1.193 27 P CA 0.407 63.243 63.100 -0.441 0.000 0.765 27 P CB 0.490 31.999 31.700 -0.318 0.000 0.823 28 A N 2.958 125.614 122.820 -0.275 0.000 2.346 28 A HA 0.568 4.888 4.320 -0.000 0.000 0.252 28 A C 0.287 177.816 177.584 -0.092 0.000 1.089 28 A CA 0.419 52.380 52.037 -0.125 0.000 0.797 28 A CB 0.031 18.988 19.000 -0.072 0.000 1.047 28 A HN 0.503 nan 8.150 nan 0.000 0.494 29 S N -0.507 115.162 115.700 -0.052 0.000 2.709 29 S HA 0.236 4.706 4.470 -0.000 0.000 0.305 29 S C 0.656 175.259 174.600 0.004 0.000 0.974 29 S CA -0.363 57.827 58.200 -0.016 0.000 0.837 29 S CB 0.492 63.693 63.200 0.001 0.000 1.032 29 S HN 0.850 nan 8.310 nan 0.000 0.461 30 R N 1.325 121.845 120.500 0.034 0.000 2.179 30 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 30 R C 1.838 178.180 176.300 0.070 0.000 1.119 30 R CA 2.678 58.809 56.100 0.053 0.000 0.915 30 R CB -0.664 29.680 30.300 0.072 0.000 0.870 30 R HN 0.695 nan 8.270 nan 0.000 0.432 31 F N 1.859 121.783 119.950 -0.043 0.000 2.192 31 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 31 F C 2.155 177.911 175.800 -0.074 0.000 1.079 31 F CA 1.582 59.554 58.000 -0.046 0.000 1.303 31 F CB -0.042 38.936 39.000 -0.036 0.000 1.024 31 F HN -0.071 nan 8.300 nan 0.000 0.494 32 K N 0.577 120.936 120.400 -0.068 0.000 2.057 32 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 32 K C 1.986 178.400 176.600 -0.310 0.000 1.049 32 K CA 1.808 57.978 56.287 -0.195 0.000 0.931 32 K CB -0.379 32.055 32.500 -0.110 0.000 0.714 32 K HN 0.480 nan 8.250 nan 0.000 0.440 33 E N 0.613 120.647 120.200 -0.277 0.000 2.006 33 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 33 E C 1.832 178.215 176.600 -0.362 0.000 0.993 33 E CA 0.689 56.834 56.400 -0.426 0.000 0.808 33 E CB -0.067 29.496 29.700 -0.228 0.000 0.764 33 E HN 0.196 nan 8.360 nan 0.000 0.449 34 E N 0.737 120.805 120.200 -0.220 0.000 2.200 34 E HA -0.265 4.085 4.350 -0.000 0.000 0.211 34 E C 2.160 178.613 176.600 -0.244 0.000 1.048 34 E CA 1.305 57.599 56.400 -0.176 0.000 0.851 34 E CB -0.505 29.108 29.700 -0.145 0.000 0.747 34 E HN 0.400 nan 8.360 nan 0.000 0.462 35 I N 0.589 120.923 120.570 -0.392 0.000 2.113 35 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 35 I C 2.591 178.581 176.117 -0.212 0.000 1.070 35 I CA 1.020 62.116 61.300 -0.340 0.000 1.332 35 I CB -0.451 37.304 38.000 -0.408 0.000 1.044 35 I HN 0.035 nan 8.210 nan 0.000 0.402 36 L N 0.483 121.542 121.223 -0.275 0.000 2.187 36 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 36 L C 2.708 179.565 176.870 -0.023 0.000 1.100 36 L CA 1.109 55.825 54.840 -0.207 0.000 0.765 36 L CB -0.690 41.095 42.059 -0.457 0.000 0.904 36 L HN 0.274 nan 8.230 nan 0.000 0.437 37 R N 0.736 121.212 120.500 -0.040 0.000 2.120 37 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 37 R C 2.120 178.486 176.300 0.110 0.000 1.123 37 R CA 1.357 57.556 56.100 0.164 0.000 0.975 37 R CB -0.087 30.270 30.300 0.094 0.000 0.866 37 R HN 0.353 nan 8.270 nan 0.000 0.446 38 I N 0.035 120.634 120.570 0.049 0.000 2.270 38 I HA -0.208 3.962 4.170 -0.000 0.000 0.239 38 I C 1.825 178.016 176.117 0.123 0.000 1.080 38 I CA 0.309 61.649 61.300 0.067 0.000 1.383 38 I CB -0.223 37.797 38.000 0.034 0.000 1.097 38 I HN 0.140 nan 8.210 nan 0.000 0.420 39 L N 1.070 122.374 121.223 0.136 0.000 2.051 39 L HA -0.286 4.053 4.340 -0.000 0.000 0.214 39 L C 2.818 179.826 176.870 0.231 0.000 1.076 39 L CA 2.427 57.428 54.840 0.270 0.000 0.758 39 L CB -1.980 40.181 42.059 0.170 0.000 0.890 39 L HN 0.291 nan 8.230 nan 0.000 0.433 40 A N -0.392 122.532 122.820 0.173 0.000 1.835 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 40 A C 2.181 179.809 177.584 0.075 0.000 1.199 40 A CA 1.125 53.246 52.037 0.141 0.000 0.615 40 A CB -0.597 18.515 19.000 0.187 0.000 0.838 40 A HN 0.307 nan 8.150 nan 0.000 0.444 41 R N 0.252 120.799 120.500 0.078 0.000 2.845 41 R HA -0.030 4.310 4.340 -0.000 0.000 0.220 41 R C -0.498 175.809 176.300 0.013 0.000 1.528 41 R CA 0.711 56.835 56.100 0.040 0.000 1.374 41 R CB -0.392 29.938 30.300 0.051 0.000 1.104 41 R HN 0.549 nan 8.270 nan 0.000 0.510 42 E N -1.728 118.456 120.200 -0.027 0.000 2.671 42 E HA 0.139 4.489 4.350 -0.000 0.000 0.204 42 E C 0.616 176.976 176.600 -0.401 0.000 0.940 42 E CA 0.592 56.919 56.400 -0.120 0.000 1.328 42 E CB 1.105 30.810 29.700 0.008 0.000 1.214 42 E HN 0.448 nan 8.360 nan 0.000 0.624 43 G N 1.196 109.800 108.800 -0.327 0.000 2.344 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.215 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.215 43 G C 0.594 175.329 174.900 -0.274 0.000 1.293 43 G CA -0.048 44.805 45.100 -0.411 0.000 1.305 43 G HN 0.011 nan 8.290 nan 0.000 0.484 44 F N 0.863 120.826 119.950 0.021 0.000 1.959 44 F HA -0.320 4.207 4.527 -0.000 0.000 0.228 44 F C 1.657 177.444 175.800 -0.023 0.000 1.084 44 F CA 2.449 60.440 58.000 -0.015 0.000 1.733 44 F CB -1.615 37.370 39.000 -0.024 0.000 0.762 44 F HN 0.828 nan 8.300 nan 0.000 0.397 45 I N -2.517 118.163 120.570 0.183 0.000 2.474 45 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 45 I C 0.691 176.883 176.117 0.124 0.000 1.005 45 I CA -1.082 60.303 61.300 0.143 0.000 1.113 45 I CB 2.041 40.138 38.000 0.161 0.000 1.289 45 I HN -0.040 nan 8.210 nan 0.000 0.436 46 K N 3.994 124.474 120.400 0.134 0.000 2.360 46 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 46 K C 0.791 177.447 176.600 0.094 0.000 1.046 46 K CA 0.773 57.118 56.287 0.097 0.000 0.940 46 K CB -0.343 32.215 32.500 0.097 0.000 0.748 46 K HN 1.040 nan 8.250 nan 0.000 0.465 47 G N -0.180 108.720 108.800 0.166 0.000 2.357 47 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.643 47 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.643 47 G C -0.925 174.150 174.900 0.291 0.000 1.358 47 G CA -0.636 44.565 45.100 0.168 0.000 0.986 47 G HN 0.164 nan 8.290 nan 0.000 0.620 48 Y N -0.817 119.578 120.300 0.159 0.000 2.862 48 Y HA 0.918 5.468 4.550 -0.000 0.000 0.347 48 Y C 0.281 176.299 175.900 0.198 0.000 1.234 48 Y CA -0.081 58.126 58.100 0.178 0.000 1.204 48 Y CB 1.145 39.653 38.460 0.079 0.000 1.464 48 Y HN 1.176 nan 8.280 nan 0.000 0.710 49 E N -0.881 119.461 120.200 0.237 0.000 3.097 49 E HA 0.279 4.629 4.350 -0.000 0.000 0.325 49 E C -2.018 174.727 176.600 0.241 0.000 1.093 49 E CA -1.001 55.458 56.400 0.098 0.000 0.893 49 E CB 0.527 30.302 29.700 0.124 0.000 1.209 49 E HN 0.700 nan 8.360 nan 0.000 0.462 50 R N 1.501 122.121 120.500 0.200 0.000 2.491 50 R HA 0.576 4.916 4.340 -0.000 0.000 0.283 50 R C 0.020 176.403 176.300 0.140 0.000 1.072 50 R CA -0.203 56.009 56.100 0.185 0.000 1.048 50 R CB 1.112 31.504 30.300 0.154 0.000 0.983 50 R HN 0.526 nan 8.270 nan 0.000 0.450 51 V N -1.532 118.470 119.914 0.147 0.000 3.120 51 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 51 V C -1.024 175.163 176.094 0.155 0.000 1.238 51 V CA -1.199 61.175 62.300 0.123 0.000 1.008 51 V CB 2.391 34.276 31.823 0.104 0.000 1.064 51 V HN 0.616 nan 8.190 nan 0.000 0.434 52 D N 0.327 120.799 120.400 0.119 0.000 2.440 52 D HA 0.852 5.492 4.640 -0.000 0.000 0.258 52 D C -1.107 175.245 176.300 0.087 0.000 1.092 52 D CA -0.220 53.870 54.000 0.151 0.000 1.016 52 D CB 1.962 42.824 40.800 0.103 0.000 1.141 52 D HN 0.732 nan 8.370 nan 0.000 0.552 53 V N 2.131 122.111 119.914 0.111 0.000 2.857 53 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 53 V C -1.415 174.718 176.094 0.065 0.000 1.193 53 V CA -0.772 61.500 62.300 -0.047 0.000 0.933 53 V CB 1.546 33.081 31.823 -0.481 0.000 1.073 53 V HN 0.840 nan 8.190 nan 0.000 0.479 54 D N 3.603 124.027 120.400 0.040 0.000 2.739 54 D HA -0.178 4.462 4.640 -0.000 0.000 0.240 54 D C 1.347 177.694 176.300 0.078 0.000 1.114 54 D CA 1.425 55.458 54.000 0.055 0.000 0.695 54 D CB -0.907 39.930 40.800 0.062 0.000 1.078 54 D HN 1.528 nan 8.370 nan 0.000 0.434 55 G N 0.034 108.876 108.800 0.070 0.000 2.249 55 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 55 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 55 G C 0.332 175.281 174.900 0.082 0.000 0.979 55 G CA 1.397 46.536 45.100 0.065 0.000 0.644 55 G HN 0.528 nan 8.290 nan 0.000 0.546 56 K N 1.351 121.830 120.400 0.131 0.000 2.227 56 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 56 K C -2.613 174.083 176.600 0.159 0.000 1.041 56 K CA -2.111 54.249 56.287 0.121 0.000 0.905 56 K CB 1.350 33.946 32.500 0.161 0.000 1.068 56 K HN 0.004 nan 8.250 nan 0.000 0.470 57 P HA -0.064 nan 4.420 nan 0.000 0.265 57 P C -1.282 175.939 177.300 -0.131 0.000 1.187 57 P CA 0.532 63.631 63.100 -0.003 0.000 0.766 57 P CB 0.241 31.909 31.700 -0.052 0.000 0.820 58 Y N 0.550 120.862 120.300 0.020 0.000 2.609 58 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 58 Y C -0.371 175.547 175.900 0.030 0.000 1.129 58 Y CA -0.817 57.291 58.100 0.014 0.000 1.040 58 Y CB 1.510 39.975 38.460 0.008 0.000 1.310 58 Y HN 0.067 nan 8.280 nan 0.000 0.460 59 L N 2.786 124.133 121.223 0.207 0.000 2.346 59 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 59 L C -0.474 176.471 176.870 0.124 0.000 1.007 59 L CA -1.149 53.782 54.840 0.152 0.000 0.818 59 L CB 1.631 43.723 42.059 0.055 0.000 1.284 59 L HN 0.427 nan 8.230 nan 0.000 0.424 60 R N 2.357 122.929 120.500 0.119 0.000 2.332 60 R HA 0.350 4.690 4.340 -0.000 0.000 0.306 60 R C -1.123 175.123 176.300 -0.090 0.000 1.117 60 R CA -0.531 55.535 56.100 -0.057 0.000 1.108 60 R CB 1.219 31.492 30.300 -0.045 0.000 1.126 60 R HN 0.295 nan 8.270 nan 0.000 0.548 61 V N 5.328 125.180 119.914 -0.103 0.000 2.408 61 V HA 0.137 4.257 4.120 -0.000 0.000 0.267 61 V C -0.181 175.818 176.094 -0.158 0.000 1.047 61 V CA -0.355 61.933 62.300 -0.019 0.000 0.937 61 V CB 0.331 32.148 31.823 -0.009 0.000 0.999 61 V HN 0.425 nan 8.190 nan 0.000 0.472 62 Y N 5.271 125.635 120.300 0.107 0.000 2.425 62 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 62 Y C 0.273 176.235 175.900 0.103 0.000 0.976 62 Y CA -0.849 57.310 58.100 0.098 0.000 1.190 62 Y CB 0.813 39.321 38.460 0.080 0.000 1.136 62 Y HN 0.385 nan 8.280 nan 0.000 0.517 63 L N 3.975 125.337 121.223 0.232 0.000 2.483 63 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 63 L C 0.125 177.144 176.870 0.249 0.000 1.220 63 L CA -0.296 54.654 54.840 0.184 0.000 0.833 63 L CB 0.167 42.402 42.059 0.293 0.000 1.102 63 L HN 0.546 nan 8.230 nan 0.000 0.490 64 K N 1.370 121.785 120.400 0.025 0.000 2.443 64 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 64 K C -1.710 174.869 176.600 -0.034 0.000 0.933 64 K CA -0.537 55.825 56.287 0.124 0.000 0.792 64 K CB 1.303 33.845 32.500 0.071 0.000 1.185 64 K HN 0.324 nan 8.250 nan 0.000 0.425 65 Y N 0.127 120.464 120.300 0.061 0.000 2.634 65 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 65 Y C 0.777 176.697 175.900 0.033 0.000 1.058 65 Y CA -0.842 57.290 58.100 0.053 0.000 1.081 65 Y CB 1.550 40.049 38.460 0.065 0.000 1.295 65 Y HN 0.725 nan 8.280 nan 0.000 0.487 66 G N 0.677 109.600 108.800 0.204 0.000 2.588 66 G HA2 0.511 4.471 3.960 -0.000 0.000 0.281 66 G HA3 0.511 4.471 3.960 -0.000 0.000 0.281 66 G C -2.650 172.301 174.900 0.086 0.000 1.236 66 G CA -1.470 43.702 45.100 0.120 0.000 0.969 66 G HN 0.389 nan 8.290 nan 0.000 0.504 67 P HA 0.219 nan 4.420 nan 0.000 0.279 67 P C -0.030 177.265 177.300 -0.010 0.000 1.239 67 P CA -0.586 62.523 63.100 0.016 0.000 0.789 67 P CB 1.359 33.070 31.700 0.018 0.000 0.933 68 R N 2.641 123.115 120.500 -0.042 0.000 2.817 68 R HA 0.051 4.390 4.340 -0.000 0.000 0.264 68 R C 0.175 176.456 176.300 -0.033 0.000 1.009 68 R CA 0.572 56.633 56.100 -0.065 0.000 1.133 68 R CB 0.389 30.644 30.300 -0.075 0.000 1.013 68 R HN 0.540 nan 8.270 nan 0.000 0.453 69 R N 0.630 121.111 120.500 -0.031 0.000 2.947 69 R HA 0.231 4.571 4.340 -0.000 0.000 0.253 69 R C -0.894 175.402 176.300 -0.008 0.000 1.208 69 R CA -1.095 54.999 56.100 -0.010 0.000 1.012 69 R CB 0.683 30.986 30.300 0.005 0.000 1.267 69 R HN 0.517 nan 8.270 nan 0.000 0.473 70 Q N 1.252 121.053 119.800 0.002 0.000 2.271 70 Q HA 0.187 4.527 4.340 -0.000 0.000 0.273 70 Q C 0.764 176.767 176.000 0.005 0.000 1.051 70 Q CA 1.213 57.017 55.803 0.003 0.000 0.901 70 Q CB 0.892 29.634 28.738 0.007 0.000 1.174 70 Q HN 0.819 nan 8.270 nan 0.000 0.385 71 G N 5.101 113.902 108.800 0.002 0.000 2.550 71 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.277 71 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.277 71 G C -2.249 172.654 174.900 0.005 0.000 1.190 71 G CA -0.684 44.418 45.100 0.004 0.000 0.971 71 G HN 0.557 nan 8.290 nan 0.000 0.559 72 P HA 0.416 nan 4.420 nan 0.000 0.271 72 P C -0.135 177.176 177.300 0.019 0.000 1.216 72 P CA 1.039 64.148 63.100 0.014 0.000 0.776 72 P CB 0.660 32.370 31.700 0.016 0.000 0.881 73 D N 2.753 123.167 120.400 0.022 0.000 2.828 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.241 73 D C -1.320 174.990 176.300 0.016 0.000 1.142 73 D CA 0.206 54.226 54.000 0.032 0.000 0.755 73 D CB -0.481 40.347 40.800 0.047 0.000 1.014 73 D HN 0.285 nan 8.370 nan 0.000 0.420 74 P HA -0.090 nan 4.420 nan 0.000 0.242 74 P C 0.330 177.591 177.300 -0.065 0.000 1.197 74 P CA 0.193 63.277 63.100 -0.027 0.000 0.765 74 P CB 0.156 31.835 31.700 -0.034 0.000 0.936 75 R N 2.018 122.475 120.500 -0.073 0.000 2.638 75 R HA 0.087 4.426 4.340 -0.000 0.000 0.268 75 R C -1.695 174.527 176.300 -0.131 0.000 1.006 75 R CA -0.993 54.992 56.100 -0.192 0.000 1.088 75 R CB -0.713 29.552 30.300 -0.058 0.000 0.950 75 R HN 0.245 nan 8.270 nan 0.000 0.419 76 P HA -0.048 nan 4.420 nan 0.000 0.272 76 P C -1.012 176.348 177.300 0.100 0.000 1.240 76 P CA -0.098 62.974 63.100 -0.047 0.000 0.791 76 P CB 0.619 32.283 31.700 -0.061 0.000 0.978 77 E N 1.561 121.827 120.200 0.110 0.000 2.130 77 E HA 0.048 4.398 4.350 -0.000 0.000 0.284 77 E C -0.005 176.632 176.600 0.062 0.000 1.018 77 E CA -0.570 55.902 56.400 0.120 0.000 0.817 77 E CB 0.389 30.175 29.700 0.143 0.000 1.078 77 E HN 0.251 nan 8.360 nan 0.000 0.396 78 Q N 2.372 122.165 119.800 -0.011 0.000 2.342 78 Q HA -0.069 4.271 4.340 -0.000 0.000 0.330 78 Q C 0.882 176.644 176.000 -0.397 0.000 1.117 78 Q CA 0.233 55.925 55.803 -0.186 0.000 1.010 78 Q CB 0.862 29.443 28.738 -0.262 0.000 1.204 78 Q HN 0.485 nan 8.270 nan 0.000 0.400 79 V N 2.359 122.122 119.914 -0.251 0.000 2.951 79 V HA -0.024 4.096 4.120 -0.000 0.000 0.255 79 V C 0.957 177.066 176.094 0.025 0.000 1.088 79 V CA 0.965 63.217 62.300 -0.080 0.000 1.109 79 V CB 0.127 31.941 31.823 -0.015 0.000 0.724 79 V HN 0.554 nan 8.190 nan 0.000 0.471 80 I N -0.194 120.288 120.570 -0.147 0.000 2.359 80 I HA 0.307 4.476 4.170 -0.000 0.000 0.284 80 I C 0.697 176.658 176.117 -0.261 0.000 1.018 80 I CA -0.350 60.886 61.300 -0.106 0.000 1.173 80 I CB 1.353 39.233 38.000 -0.200 0.000 1.326 80 I HN 0.192 nan 8.210 nan 0.000 0.462 81 H N 2.785 121.780 119.070 -0.124 0.000 2.520 81 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 81 H C -0.150 174.892 175.328 -0.478 0.000 0.990 81 H CA 0.506 56.452 56.048 -0.170 0.000 1.288 81 H CB 0.188 29.982 29.762 0.054 0.000 1.446 81 H HN 0.547 nan 8.280 nan 0.000 0.538 82 H N -0.786 117.809 119.070 -0.791 0.000 3.129 82 H HA 0.325 4.881 4.556 -0.000 0.000 0.342 82 H C -1.595 173.270 175.328 -0.772 0.000 1.092 82 H CA -0.839 54.599 56.048 -1.018 0.000 1.310 82 H CB 0.982 29.442 29.762 -2.170 0.000 1.932 82 H HN 0.145 nan 8.280 nan 0.000 0.507 83 I N 5.010 125.055 120.570 -0.876 0.000 2.948 83 I HA 0.285 4.454 4.170 -0.000 0.000 0.308 83 I C -0.577 175.191 176.117 -0.581 0.000 1.478 83 I CA -0.638 60.284 61.300 -0.629 0.000 0.843 83 I CB -0.354 37.373 38.000 -0.455 0.000 2.100 83 I HN 0.509 nan 8.210 nan 0.000 0.625 84 R N 2.914 122.990 120.500 -0.706 0.000 2.679 84 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 84 R C -0.188 175.992 176.300 -0.200 0.000 1.044 84 R CA 0.062 55.919 56.100 -0.405 0.000 1.105 84 R CB 0.558 30.747 30.300 -0.186 0.000 0.989 84 R HN 0.351 nan 8.270 nan 0.000 0.447 85 R N 4.762 125.181 120.500 -0.136 0.000 2.312 85 R HA 0.261 4.601 4.340 -0.000 0.000 0.311 85 R C -0.018 176.251 176.300 -0.051 0.000 1.004 85 R CA -0.450 55.597 56.100 -0.088 0.000 0.902 85 R CB 0.575 30.829 30.300 -0.077 0.000 1.073 85 R HN 0.717 nan 8.270 nan 0.000 0.457 86 I N 0.655 121.203 120.570 -0.038 0.000 5.604 86 I HA 0.104 4.274 4.170 -0.000 0.000 0.236 86 I C 0.631 176.721 176.117 -0.046 0.000 0.847 86 I CA 0.055 61.338 61.300 -0.028 0.000 2.148 86 I CB -1.406 36.586 38.000 -0.013 0.000 1.448 86 I HN 0.507 nan 8.210 nan 0.000 0.484 87 S N 3.413 119.077 115.700 -0.060 0.000 2.973 87 S HA -0.064 4.406 4.470 -0.000 0.000 0.357 87 S C 0.261 174.815 174.600 -0.076 0.000 1.159 87 S CA 0.198 58.335 58.200 -0.105 0.000 1.423 87 S CB -0.924 62.196 63.200 -0.135 0.000 1.115 87 S HN 0.192 nan 8.310 nan 0.000 0.563 88 K N 5.259 125.614 120.400 -0.075 0.000 2.148 88 K HA 0.351 4.670 4.320 -0.000 0.000 0.239 88 K C -1.368 175.197 176.600 -0.059 0.000 1.018 88 K CA -2.161 54.093 56.287 -0.054 0.000 0.923 88 K CB 0.308 32.781 32.500 -0.046 0.000 1.117 88 K HN 0.286 nan 8.250 nan 0.000 0.477 89 P HA -0.097 nan 4.420 nan 0.000 0.219 89 P C 0.384 177.662 177.300 -0.037 0.000 1.150 89 P CA 1.118 64.196 63.100 -0.038 0.000 0.814 89 P CB 0.174 31.857 31.700 -0.029 0.000 0.787 90 G N -0.162 108.616 108.800 -0.036 0.000 4.649 90 G HA2 0.364 4.324 3.960 -0.000 0.000 0.312 90 G HA3 0.364 4.324 3.960 -0.000 0.000 0.312 90 G C -0.028 174.849 174.900 -0.038 0.000 1.403 90 G CA -0.380 44.701 45.100 -0.031 0.000 1.248 90 G HN 0.127 nan 8.290 nan 0.000 0.581 91 R N 0.798 121.266 120.500 -0.055 0.000 2.116 91 R HA -0.060 4.280 4.340 -0.000 0.000 0.189 91 R C -0.724 175.501 176.300 -0.126 0.000 0.890 91 R CA -0.710 55.349 56.100 -0.070 0.000 0.733 91 R CB -0.306 29.961 30.300 -0.056 0.000 1.467 91 R HN 0.311 nan 8.270 nan 0.000 0.291 92 R N 0.888 121.286 120.500 -0.170 0.000 2.570 92 R HA 0.174 4.514 4.340 -0.000 0.000 0.277 92 R C 0.036 176.053 176.300 -0.472 0.000 1.039 92 R CA -0.148 55.727 56.100 -0.374 0.000 1.065 92 R CB 0.579 30.601 30.300 -0.464 0.000 0.964 92 R HN 0.152 nan 8.270 nan 0.000 0.428 93 V N 5.255 124.841 119.914 -0.548 0.000 2.304 93 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 93 V C -0.957 174.893 176.094 -0.407 0.000 1.018 93 V CA -0.720 61.364 62.300 -0.360 0.000 0.814 93 V CB 0.267 31.988 31.823 -0.170 0.000 1.021 93 V HN 0.485 nan 8.190 nan 0.000 0.440 94 Y N 3.699 124.006 120.300 0.011 0.000 2.335 94 Y HA 0.704 5.253 4.550 -0.000 0.000 0.338 94 Y C 0.154 176.062 175.900 0.014 0.000 0.977 94 Y CA -1.233 56.873 58.100 0.012 0.000 1.114 94 Y CB 2.107 40.571 38.460 0.006 0.000 1.182 94 Y HN 0.491 nan 8.280 nan 0.000 0.463 95 V N 0.108 120.122 119.914 0.167 0.000 2.680 95 V HA 1.030 5.150 4.120 -0.000 0.000 0.309 95 V C 0.217 176.363 176.094 0.087 0.000 1.052 95 V CA -0.875 61.485 62.300 0.100 0.000 0.908 95 V CB 1.389 33.254 31.823 0.070 0.000 1.001 95 V HN 0.868 nan 8.190 nan 0.000 0.431 96 G N 0.776 109.613 108.800 0.063 0.000 2.547 96 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 96 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 96 G C 0.692 175.615 174.900 0.039 0.000 1.211 96 G CA -0.006 45.121 45.100 0.046 0.000 0.950 96 G HN 1.161 nan 8.290 nan 0.000 0.504 97 V N -0.320 119.612 119.914 0.031 0.000 2.407 97 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 97 V C 2.121 178.231 176.094 0.025 0.000 1.055 97 V CA 1.930 64.247 62.300 0.028 0.000 1.049 97 V CB -0.435 31.402 31.823 0.022 0.000 0.662 97 V HN 0.671 nan 8.190 nan 0.000 0.455 98 K N 0.014 120.428 120.400 0.023 0.000 2.551 98 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 98 K C 0.464 177.077 176.600 0.021 0.000 1.033 98 K CA 0.303 56.602 56.287 0.020 0.000 1.187 98 K CB 0.078 32.588 32.500 0.016 0.000 0.900 98 K HN 0.584 nan 8.250 nan 0.000 0.499 99 E N 0.151 120.367 120.200 0.027 0.000 2.744 99 E HA 0.154 4.504 4.350 -0.000 0.000 0.210 99 E C -0.287 176.332 176.600 0.032 0.000 0.950 99 E CA -0.146 56.271 56.400 0.028 0.000 1.282 99 E CB 0.702 30.420 29.700 0.031 0.000 1.123 99 E HN 0.132 nan 8.360 nan 0.000 0.544 100 I N 2.828 123.418 120.570 0.034 0.000 2.836 100 I HA 0.112 4.281 4.170 -0.000 0.000 0.285 100 I C -2.103 174.035 176.117 0.035 0.000 1.174 100 I CA -1.530 59.793 61.300 0.039 0.000 1.405 100 I CB 0.130 38.154 38.000 0.041 0.000 1.385 100 I HN -0.208 nan 8.210 nan 0.000 0.594 101 P HA 0.341 nan 4.420 nan 0.000 0.294 101 P C -1.323 176.001 177.300 0.039 0.000 1.294 101 P CA -0.769 62.353 63.100 0.037 0.000 0.827 101 P CB 0.725 32.452 31.700 0.045 0.000 0.992 102 R N 1.931 122.446 120.500 0.026 0.000 2.419 102 R HA 0.234 4.574 4.340 -0.000 0.000 0.305 102 R C -0.440 175.873 176.300 0.022 0.000 1.242 102 R CA -0.397 55.718 56.100 0.024 0.000 1.105 102 R CB -0.729 29.576 30.300 0.008 0.000 1.116 102 R HN 0.236 nan 8.270 nan 0.000 0.523 103 V N 3.633 123.579 119.914 0.054 0.000 2.506 103 V HA -0.098 4.022 4.120 -0.000 0.000 0.296 103 V C 1.220 177.325 176.094 0.018 0.000 1.004 103 V CA 0.134 62.480 62.300 0.078 0.000 1.150 103 V CB -0.129 31.791 31.823 0.160 0.000 0.911 103 V HN 0.784 nan 8.190 nan 0.000 0.476 104 R N 2.807 123.247 120.500 -0.099 0.000 3.863 104 R HA -0.194 4.146 4.340 -0.000 0.000 0.313 104 R C 0.531 176.755 176.300 -0.127 0.000 1.202 104 R CA 0.847 56.814 56.100 -0.222 0.000 0.852 104 R CB -1.389 28.757 30.300 -0.258 0.000 1.292 104 R HN 0.820 nan 8.270 nan 0.000 0.519 105 R N -1.794 118.662 120.500 -0.073 0.000 2.873 105 R HA -0.195 4.145 4.340 -0.000 0.000 0.281 105 R C 1.174 177.458 176.300 -0.027 0.000 0.933 105 R CA 1.846 57.917 56.100 -0.048 0.000 0.712 105 R CB -1.922 28.340 30.300 -0.065 0.000 1.780 105 R HN 1.025 nan 8.270 nan 0.000 0.488 106 G N 0.628 109.428 108.800 0.000 0.000 5.155 106 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.239 106 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.239 106 G C 1.086 176.010 174.900 0.041 0.000 1.409 106 G CA 0.167 45.278 45.100 0.018 0.000 0.927 106 G HN 0.412 nan 8.290 nan 0.000 0.710 107 L N 2.455 123.695 121.223 0.028 0.000 2.574 107 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 107 L C 1.721 178.682 176.870 0.151 0.000 1.160 107 L CA 1.015 55.892 54.840 0.062 0.000 0.807 107 L CB -0.794 41.276 42.059 0.020 0.000 0.931 107 L HN 0.688 nan 8.230 nan 0.000 0.450 108 G N -0.829 108.065 108.800 0.157 0.000 2.533 108 G HA2 0.564 4.524 3.960 -0.000 0.000 0.304 108 G HA3 0.564 4.524 3.960 -0.000 0.000 0.304 108 G C -1.385 173.655 174.900 0.233 0.000 1.263 108 G CA -0.482 44.779 45.100 0.268 0.000 0.964 108 G HN -0.054 nan 8.290 nan 0.000 0.479 109 I N 0.472 121.208 120.570 0.277 0.000 2.460 109 I HA 0.680 4.850 4.170 -0.000 0.000 0.298 109 I C 0.004 176.201 176.117 0.133 0.000 0.989 109 I CA -1.178 60.247 61.300 0.208 0.000 1.173 109 I CB 1.865 40.042 38.000 0.294 0.000 1.338 109 I HN 0.521 nan 8.210 nan 0.000 0.456 110 A N 8.772 131.654 122.820 0.103 0.000 2.664 110 A HA 0.492 4.812 4.320 -0.000 0.000 0.338 110 A C -0.205 177.412 177.584 0.055 0.000 1.280 110 A CA -0.550 51.531 52.037 0.074 0.000 0.809 110 A CB -0.139 18.907 19.000 0.077 0.000 1.114 110 A HN 0.697 nan 8.150 nan 0.000 0.479 111 I N 1.788 122.377 120.570 0.032 0.000 2.932 111 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 111 I C -0.140 175.998 176.117 0.036 0.000 1.227 111 I CA 0.672 61.983 61.300 0.019 0.000 1.429 111 I CB 0.602 38.586 38.000 -0.028 0.000 1.339 111 I HN 0.663 nan 8.210 nan 0.000 0.589 112 L N 3.038 124.293 121.223 0.053 0.000 2.787 112 L HA 0.351 4.691 4.340 -0.000 0.000 0.260 112 L C -0.481 176.456 176.870 0.113 0.000 0.921 112 L CA -0.560 54.331 54.840 0.085 0.000 0.984 112 L CB 1.345 43.452 42.059 0.079 0.000 1.519 112 L HN 0.437 nan 8.230 nan 0.000 0.452 113 S N 1.804 117.605 115.700 0.167 0.000 2.560 113 S HA 0.751 5.221 4.470 -0.000 0.000 0.284 113 S C 0.189 174.866 174.600 0.127 0.000 1.327 113 S CA 0.852 59.166 58.200 0.190 0.000 1.055 113 S CB 0.085 63.423 63.200 0.230 0.000 0.868 113 S HN 1.361 nan 8.310 nan 0.000 0.506 114 T N 0.363 114.978 114.554 0.101 0.000 2.821 114 T HA 0.393 4.743 4.350 -0.000 0.000 0.306 114 T C 1.035 175.764 174.700 0.047 0.000 1.313 114 T CA -0.200 61.939 62.100 0.064 0.000 1.012 114 T CB 0.802 69.704 68.868 0.057 0.000 1.298 114 T HN 0.768 nan 8.240 nan 0.000 0.502 115 S N 0.365 116.079 115.700 0.024 0.000 2.420 115 S HA -0.121 4.349 4.470 -0.000 0.000 0.237 115 S C 0.796 175.411 174.600 0.024 0.000 1.023 115 S CA 0.805 59.014 58.200 0.014 0.000 0.991 115 S CB -0.715 62.485 63.200 0.000 0.000 0.792 115 S HN 0.725 nan 8.310 nan 0.000 0.488 116 K N 2.174 122.593 120.400 0.031 0.000 2.778 116 K HA 0.481 4.801 4.320 -0.000 0.000 0.238 116 K C 0.704 177.331 176.600 0.045 0.000 1.233 116 K CA 0.122 56.429 56.287 0.034 0.000 1.195 116 K CB 0.172 32.688 32.500 0.028 0.000 1.743 116 K HN 0.513 nan 8.250 nan 0.000 0.418 117 G N 0.032 108.866 108.800 0.057 0.000 2.804 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 117 G C -0.381 174.570 174.900 0.085 0.000 1.386 117 G CA -0.921 44.222 45.100 0.073 0.000 0.875 117 G HN 0.173 nan 8.290 nan 0.000 0.557 118 V N 1.687 121.652 119.914 0.085 0.000 2.385 118 V HA 0.541 4.660 4.120 -0.000 0.000 0.269 118 V C 1.204 177.326 176.094 0.046 0.000 1.043 118 V CA -0.077 62.268 62.300 0.075 0.000 0.906 118 V CB 0.332 32.171 31.823 0.028 0.000 0.995 118 V HN 0.693 nan 8.190 nan 0.000 0.467 119 L N 3.925 125.180 121.223 0.053 0.000 2.798 119 L HA 0.831 5.171 4.340 -0.000 0.000 0.230 119 L C 0.625 177.525 176.870 0.050 0.000 1.868 119 L CA -0.656 54.213 54.840 0.047 0.000 2.126 119 L CB 1.334 43.422 42.059 0.048 0.000 2.569 119 L HN 0.681 nan 8.230 nan 0.000 0.592 120 T N -4.591 109.995 114.554 0.053 0.000 2.812 120 T HA 0.177 4.526 4.350 -0.000 0.000 0.294 120 T C 0.207 174.942 174.700 0.059 0.000 1.159 120 T CA -0.280 61.857 62.100 0.061 0.000 1.008 120 T CB 1.420 70.332 68.868 0.073 0.000 1.289 120 T HN 0.671 nan 8.240 nan 0.000 0.514 121 D N 0.968 121.406 120.400 0.065 0.000 2.149 121 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 121 D C 1.562 177.891 176.300 0.049 0.000 1.001 121 D CA 1.381 55.415 54.000 0.058 0.000 0.849 121 D CB -0.180 40.659 40.800 0.064 0.000 0.939 121 D HN 0.652 nan 8.370 nan 0.000 0.449 122 R N 0.914 121.444 120.500 0.050 0.000 2.060 122 R HA 0.019 4.359 4.340 -0.000 0.000 0.218 122 R C 2.530 178.853 176.300 0.038 0.000 1.200 122 R CA 0.731 56.855 56.100 0.041 0.000 0.935 122 R CB -0.634 29.691 30.300 0.040 0.000 0.814 122 R HN 0.145 nan 8.270 nan 0.000 0.460 123 E N 1.001 121.224 120.200 0.039 0.000 2.332 123 E HA -0.359 3.991 4.350 -0.000 0.000 0.243 123 E C 2.025 178.646 176.600 0.035 0.000 1.088 123 E CA 2.141 58.563 56.400 0.036 0.000 1.048 123 E CB -0.428 29.296 29.700 0.040 0.000 0.911 123 E HN 0.514 nan 8.360 nan 0.000 0.487 124 A N 0.625 123.469 122.820 0.040 0.000 1.930 124 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 124 A C 2.089 179.694 177.584 0.034 0.000 1.175 124 A CA 1.566 53.626 52.037 0.039 0.000 0.627 124 A CB -0.399 18.629 19.000 0.046 0.000 0.815 124 A HN 0.135 nan 8.150 nan 0.000 0.443 125 R N -0.236 120.285 120.500 0.034 0.000 2.073 125 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 125 R C 2.312 178.627 176.300 0.024 0.000 1.120 125 R CA 1.611 57.728 56.100 0.029 0.000 0.967 125 R CB -0.234 30.083 30.300 0.029 0.000 0.862 125 R HN 0.535 nan 8.270 nan 0.000 0.436 126 K N 0.447 120.862 120.400 0.024 0.000 2.026 126 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 126 K C 1.825 178.437 176.600 0.020 0.000 1.048 126 K CA 1.075 57.374 56.287 0.021 0.000 0.929 126 K CB -0.148 32.364 32.500 0.021 0.000 0.713 126 K HN 0.206 nan 8.250 nan 0.000 0.439 127 L N 1.076 122.313 121.223 0.022 0.000 2.622 127 L HA -0.007 4.332 4.340 -0.000 0.000 0.233 127 L C 0.715 177.597 176.870 0.019 0.000 1.156 127 L CA 1.866 56.718 54.840 0.020 0.000 0.866 127 L CB -1.308 40.765 42.059 0.023 0.000 0.980 127 L HN 0.652 nan 8.230 nan 0.000 0.448 128 G N 0.417 109.229 108.800 0.020 0.000 2.179 128 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 128 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 128 G C 0.220 175.131 174.900 0.018 0.000 1.010 128 G CA 0.596 45.706 45.100 0.018 0.000 0.736 128 G HN 0.671 nan 8.290 nan 0.000 0.513 129 V N -2.771 117.156 119.914 0.022 0.000 2.789 129 V HA 1.025 5.145 4.120 -0.000 0.000 0.311 129 V C 0.507 176.620 176.094 0.031 0.000 1.073 129 V CA -0.006 62.307 62.300 0.023 0.000 0.921 129 V CB 1.853 33.688 31.823 0.021 0.000 1.009 129 V HN 1.233 nan 8.190 nan 0.000 0.426 130 G N 0.922 109.741 108.800 0.032 0.000 2.820 130 G HA2 0.972 4.932 3.960 -0.000 0.000 0.291 130 G HA3 0.972 4.932 3.960 -0.000 0.000 0.291 130 G C -0.106 174.826 174.900 0.054 0.000 1.323 130 G CA -0.359 44.769 45.100 0.046 0.000 1.055 130 G HN 1.699 nan 8.290 nan 0.000 0.520 131 G N -1.577 107.273 108.800 0.083 0.000 2.474 131 G HA2 0.353 4.313 3.960 -0.000 0.000 0.234 131 G HA3 0.353 4.313 3.960 -0.000 0.000 0.234 131 G C -1.192 173.834 174.900 0.210 0.000 1.204 131 G CA -0.452 44.716 45.100 0.113 0.000 0.939 131 G HN 0.623 nan 8.290 nan 0.000 0.491 132 E N 1.166 121.520 120.200 0.258 0.000 1.814 132 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 132 E C 0.269 176.949 176.600 0.133 0.000 1.179 132 E CA -0.463 56.106 56.400 0.282 0.000 0.972 132 E CB 0.070 29.966 29.700 0.326 0.000 1.077 132 E HN 0.437 nan 8.360 nan 0.000 0.417 133 L N 6.373 127.650 121.223 0.089 0.000 2.852 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.281 133 L C 0.907 177.801 176.870 0.039 0.000 1.110 133 L CA -0.294 54.580 54.840 0.056 0.000 1.030 133 L CB 0.219 42.299 42.059 0.035 0.000 1.405 133 L HN 0.735 nan 8.230 nan 0.000 0.464 134 I N 4.232 124.839 120.570 0.061 0.000 2.353 134 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 134 I C 0.976 177.097 176.117 0.008 0.000 1.119 134 I CA 1.129 62.464 61.300 0.058 0.000 1.417 134 I CB -1.087 36.962 38.000 0.082 0.000 1.078 134 I HN 0.887 nan 8.210 nan 0.000 0.421 135 C N -0.390 118.909 119.300 -0.002 0.000 2.969 135 C HA 0.360 4.820 4.460 -0.000 0.000 0.338 135 C C -0.581 174.400 174.990 -0.015 0.000 1.217 135 C CA -1.396 57.605 59.018 -0.028 0.000 1.146 135 C CB 0.532 28.227 27.740 -0.076 0.000 1.366 135 C HN 0.513 nan 8.230 nan 0.000 0.488 136 E N 1.376 121.576 120.200 0.001 0.000 2.242 136 E HA 0.828 5.177 4.350 -0.000 0.000 0.275 136 E C -0.920 175.671 176.600 -0.016 0.000 1.002 136 E CA -0.800 55.641 56.400 0.067 0.000 0.841 136 E CB 1.920 31.732 29.700 0.186 0.000 1.109 136 E HN 1.029 nan 8.360 nan 0.000 0.394 137 V N 2.569 122.491 119.914 0.015 0.000 2.817 137 V HA 0.515 4.634 4.120 -0.000 0.000 0.303 137 V C -0.722 175.383 176.094 0.019 0.000 1.151 137 V CA -0.885 61.288 62.300 -0.211 0.000 0.929 137 V CB 0.837 32.371 31.823 -0.482 0.000 1.030 137 V HN 0.907 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.291 121.300 -0.015 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.422 57.345 0.128 0.000 1.226 138 W CB 0.000 29.513 29.460 0.089 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535