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 1gvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.685 174.600 0.142 0.000 1.055 1 S CA 0.000 58.249 58.200 0.081 0.000 1.107 1 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2 T N -1.652 112.995 114.554 0.155 0.000 2.841 2 T HA 0.932 5.282 4.350 -0.000 0.000 0.296 2 T C -0.003 174.873 174.700 0.293 0.000 1.166 2 T CA -0.410 61.859 62.100 0.282 0.000 1.007 2 T CB 1.281 70.281 68.868 0.220 0.000 1.253 2 T HN 1.890 nan 8.240 nan 0.000 0.511 3 G N -0.605 108.475 108.800 0.467 0.000 2.660 3 G HA2 0.622 4.582 3.960 -0.000 0.000 0.294 3 G HA3 0.622 4.582 3.960 -0.000 0.000 0.294 3 G C -1.449 173.781 174.900 0.551 0.000 1.369 3 G CA -0.778 44.574 45.100 0.421 0.000 0.912 3 G HN 0.957 nan 8.290 nan 0.000 0.479 4 S N -0.773 115.172 115.700 0.408 0.000 2.720 4 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 4 S C -0.452 174.304 174.600 0.259 0.000 1.172 4 S CA 0.031 58.459 58.200 0.380 0.000 1.019 4 S CB 0.837 64.275 63.200 0.395 0.000 1.049 4 S HN 1.723 nan 8.310 nan 0.000 0.483 5 A N 3.382 126.349 122.820 0.245 0.000 2.401 5 A HA 0.818 5.138 4.320 -0.000 0.000 0.310 5 A C -0.159 177.483 177.584 0.097 0.000 1.075 5 A CA -0.675 51.451 52.037 0.148 0.000 0.746 5 A CB 1.542 20.620 19.000 0.130 0.000 1.277 5 A HN 0.632 nan 8.150 nan 0.000 0.425 6 T N 1.662 116.244 114.554 0.046 0.000 2.817 6 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 6 T C 0.134 174.829 174.700 -0.009 0.000 0.964 6 T CA 0.347 62.460 62.100 0.022 0.000 1.085 6 T CB 0.819 69.699 68.868 0.021 0.000 0.921 6 T HN 0.692 nan 8.240 nan 0.000 0.502 7 T N 2.851 117.403 114.554 -0.003 0.000 2.823 7 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 7 T C -0.627 174.127 174.700 0.090 0.000 0.998 7 T CA -0.472 61.640 62.100 0.020 0.000 0.994 7 T CB 0.782 69.677 68.868 0.045 0.000 0.960 7 T HN 0.566 nan 8.240 nan 0.000 0.448 8 T N 6.990 121.603 114.554 0.097 0.000 2.861 8 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 8 T C -2.756 171.933 174.700 -0.020 0.000 1.003 8 T CA -1.256 60.881 62.100 0.062 0.000 0.977 8 T CB 1.793 70.659 68.868 -0.003 0.000 0.996 8 T HN 0.409 nan 8.240 nan 0.000 0.448 9 P HA 0.181 nan 4.420 nan 0.000 0.268 9 P C 1.087 178.239 177.300 -0.247 0.000 1.205 9 P CA -0.343 62.468 63.100 -0.480 0.000 0.771 9 P CB 0.346 31.772 31.700 -0.457 0.000 0.858 10 I N -0.562 119.865 120.570 -0.239 0.000 2.928 10 I HA 0.017 4.187 4.170 -0.000 0.000 0.266 10 I C 0.071 176.125 176.117 -0.105 0.000 1.234 10 I CA 0.786 62.009 61.300 -0.128 0.000 1.483 10 I CB -0.448 37.498 38.000 -0.089 0.000 1.097 10 I HN 0.212 nan 8.210 nan 0.000 0.455 11 D N -0.390 119.936 120.400 -0.123 0.000 2.692 11 D HA 0.108 4.748 4.640 -0.000 0.000 0.303 11 D C 0.480 176.725 176.300 -0.091 0.000 1.278 11 D CA -0.035 53.911 54.000 -0.089 0.000 0.852 11 D CB 0.732 41.492 40.800 -0.066 0.000 1.375 11 D HN -0.066 nan 8.370 nan 0.000 0.453 12 S N -0.967 114.686 115.700 -0.078 0.000 2.555 12 S HA 0.013 4.483 4.470 -0.000 0.000 0.230 12 S C 1.340 175.922 174.600 -0.029 0.000 0.978 12 S CA 0.193 58.353 58.200 -0.066 0.000 0.934 12 S CB -0.599 62.534 63.200 -0.111 0.000 0.766 12 S HN 0.488 nan 8.310 nan 0.000 0.533 13 L N 0.620 121.784 121.223 -0.098 0.000 2.607 13 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 13 L C -0.261 176.528 176.870 -0.135 0.000 1.123 13 L CA -0.084 54.623 54.840 -0.222 0.000 0.890 13 L CB -0.410 41.377 42.059 -0.454 0.000 1.103 13 L HN 0.105 nan 8.230 nan 0.000 0.468 14 D N 0.364 120.674 120.400 -0.150 0.000 2.723 14 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 14 D C 0.811 177.100 176.300 -0.017 0.000 1.138 14 D CA 0.702 54.556 54.000 -0.243 0.000 0.676 14 D CB -0.820 39.840 40.800 -0.233 0.000 1.069 14 D HN 0.299 nan 8.370 nan 0.000 0.430 15 D N -0.746 119.676 120.400 0.035 0.000 2.178 15 D HA 0.043 4.683 4.640 -0.000 0.000 0.201 15 D C 1.020 177.365 176.300 0.075 0.000 0.980 15 D CA 1.789 55.888 54.000 0.165 0.000 0.842 15 D CB 0.341 41.220 40.800 0.131 0.000 0.948 15 D HN 0.552 nan 8.370 nan 0.000 0.472 16 A N -1.124 121.649 122.820 -0.077 0.000 2.586 16 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 16 A C -1.935 175.508 177.584 -0.234 0.000 1.086 16 A CA -0.685 51.352 52.037 -0.000 0.000 0.665 16 A CB 0.751 19.778 19.000 0.044 0.000 1.279 16 A HN -0.005 nan 8.150 nan 0.000 0.423 17 Y N -0.125 120.198 120.300 0.038 0.000 2.409 17 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 17 Y C 0.294 176.186 175.900 -0.014 0.000 0.973 17 Y CA -0.598 57.510 58.100 0.013 0.000 1.064 17 Y CB 1.881 40.363 38.460 0.037 0.000 1.207 17 Y HN 0.735 nan 8.280 nan 0.000 0.452 18 I N -0.578 120.027 120.570 0.058 0.000 2.603 18 I HA 0.884 5.054 4.170 -0.000 0.000 0.300 18 I C -0.846 175.203 176.117 -0.113 0.000 1.017 18 I CA -0.709 60.571 61.300 -0.034 0.000 1.098 18 I CB 2.388 40.360 38.000 -0.045 0.000 1.279 18 I HN 0.441 nan 8.210 nan 0.000 0.437 19 T N 4.125 118.524 114.554 -0.258 0.000 2.916 19 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 19 T C -2.780 171.781 174.700 -0.232 0.000 1.031 19 T CA -1.200 60.666 62.100 -0.390 0.000 0.993 19 T CB 1.970 70.176 68.868 -1.103 0.000 1.045 19 T HN 0.445 nan 8.240 nan 0.000 0.454 20 P HA 0.417 nan 4.420 nan 0.000 0.271 20 P C -1.094 176.170 177.300 -0.060 0.000 1.216 20 P CA -0.413 62.640 63.100 -0.077 0.000 0.776 20 P CB 0.592 32.262 31.700 -0.051 0.000 0.881 21 V N 3.556 123.432 119.914 -0.063 0.000 2.686 21 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 21 V C -0.336 175.698 176.094 -0.099 0.000 1.065 21 V CA -0.631 61.608 62.300 -0.102 0.000 0.894 21 V CB 1.921 33.660 31.823 -0.140 0.000 1.004 21 V HN 0.354 nan 8.190 nan 0.000 0.424 22 Q N 3.943 123.686 119.800 -0.095 0.000 2.303 22 Q HA 0.686 5.026 4.340 -0.000 0.000 0.257 22 Q C -0.876 175.074 176.000 -0.083 0.000 0.941 22 Q CA 0.184 55.949 55.803 -0.063 0.000 0.931 22 Q CB 1.666 30.384 28.738 -0.032 0.000 1.215 22 Q HN 0.663 nan 8.270 nan 0.000 0.437 23 I N 1.913 122.438 120.570 -0.075 0.000 2.465 23 I HA 0.775 4.945 4.170 -0.000 0.000 0.291 23 I C 0.498 176.621 176.117 0.010 0.000 1.014 23 I CA -0.655 60.577 61.300 -0.113 0.000 1.093 23 I CB 1.754 39.565 38.000 -0.315 0.000 1.267 23 I HN 0.701 nan 8.210 nan 0.000 0.431 24 G N 4.142 112.963 108.800 0.036 0.000 2.728 24 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.294 24 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.294 24 G C -0.647 174.292 174.900 0.065 0.000 1.342 24 G CA -0.844 44.321 45.100 0.108 0.000 0.866 24 G HN 0.599 nan 8.290 nan 0.000 0.534 25 T N 3.342 117.933 114.554 0.062 0.000 2.890 25 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 25 T C -2.246 172.472 174.700 0.030 0.000 0.993 25 T CA -0.405 61.719 62.100 0.039 0.000 0.979 25 T CB 2.526 71.414 68.868 0.034 0.000 0.967 25 T HN 0.692 nan 8.240 nan 0.000 0.441 26 P HA 0.277 nan 4.420 nan 0.000 0.271 26 P C -0.351 176.968 177.300 0.032 0.000 1.233 26 P CA -0.470 62.644 63.100 0.023 0.000 0.789 26 P CB 0.509 32.219 31.700 0.016 0.000 0.951 27 A N 2.318 125.154 122.820 0.026 0.000 2.511 27 A HA 0.054 4.374 4.320 -0.000 0.000 0.242 27 A C 0.290 177.893 177.584 0.032 0.000 1.069 27 A CA 0.127 52.180 52.037 0.026 0.000 0.763 27 A CB -0.542 18.465 19.000 0.013 0.000 1.001 27 A HN 0.527 nan 8.150 nan 0.000 0.498 28 Q N 1.463 121.292 119.800 0.048 0.000 2.347 28 Q HA 0.350 4.690 4.340 -0.000 0.000 0.262 28 Q C -0.824 175.190 176.000 0.023 0.000 0.980 28 Q CA -0.239 55.598 55.803 0.057 0.000 0.867 28 Q CB 1.654 30.473 28.738 0.134 0.000 1.242 28 Q HN 0.700 nan 8.270 nan 0.000 0.453 29 T N 3.736 118.295 114.554 0.007 0.000 2.743 29 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 29 T C -0.579 174.110 174.700 -0.019 0.000 0.945 29 T CA -0.329 61.762 62.100 -0.015 0.000 1.030 29 T CB 0.228 69.087 68.868 -0.015 0.000 0.912 29 T HN 0.205 nan 8.240 nan 0.000 0.483 30 L N 3.930 125.130 121.223 -0.038 0.000 2.354 30 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 30 L C 0.251 177.085 176.870 -0.061 0.000 1.005 30 L CA -0.501 54.312 54.840 -0.045 0.000 0.819 30 L CB 1.704 43.734 42.059 -0.049 0.000 1.311 30 L HN 0.554 nan 8.230 nan 0.000 0.423 31 N N 2.661 121.323 118.700 -0.064 0.000 2.439 31 N HA 0.564 5.304 4.740 -0.000 0.000 0.249 31 N C -1.238 174.230 175.510 -0.070 0.000 1.003 31 N CA -0.395 52.614 53.050 -0.068 0.000 0.942 31 N CB 0.771 39.219 38.487 -0.065 0.000 1.115 31 N HN 0.335 nan 8.380 nan 0.000 0.505 32 L N 0.790 121.981 121.223 -0.053 0.000 2.330 32 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 32 L C -0.056 176.833 176.870 0.031 0.000 1.013 32 L CA -0.993 53.824 54.840 -0.038 0.000 0.816 32 L CB 1.428 43.465 42.059 -0.037 0.000 1.287 32 L HN 0.418 nan 8.230 nan 0.000 0.435 33 D N 1.770 122.183 120.400 0.021 0.000 2.339 33 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 33 D C -0.752 175.646 176.300 0.164 0.000 1.183 33 D CA -0.285 53.764 54.000 0.082 0.000 0.859 33 D CB 0.500 41.332 40.800 0.055 0.000 1.067 33 D HN 0.015 nan 8.370 nan 0.000 0.484 34 F N 2.666 122.511 119.950 -0.174 0.000 2.502 34 F HA 0.164 4.691 4.527 -0.000 0.000 0.371 34 F C 0.888 176.586 175.800 -0.169 0.000 1.083 34 F CA -0.797 57.014 58.000 -0.315 0.000 1.174 34 F CB 0.388 38.939 39.000 -0.749 0.000 1.096 34 F HN 0.240 nan 8.300 nan 0.000 0.545 35 D N 1.970 122.368 120.400 -0.003 0.000 2.454 35 D HA 0.138 4.778 4.640 -0.000 0.000 0.247 35 D C 0.827 177.178 176.300 0.085 0.000 1.129 35 D CA -0.372 53.673 54.000 0.075 0.000 0.877 35 D CB 0.900 41.759 40.800 0.099 0.000 1.082 35 D HN 0.496 nan 8.370 nan 0.000 0.537 36 T N 0.014 114.629 114.554 0.101 0.000 3.160 36 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 36 T C 1.480 176.428 174.700 0.414 0.000 1.147 36 T CA 0.287 62.500 62.100 0.189 0.000 1.064 36 T CB 0.101 68.977 68.868 0.013 0.000 0.949 36 T HN 0.312 nan 8.240 nan 0.000 0.526 37 G N 0.697 109.714 108.800 0.362 0.000 3.233 37 G HA2 0.445 4.405 3.960 -0.000 0.000 0.234 37 G HA3 0.445 4.405 3.960 -0.000 0.000 0.234 37 G C 0.290 175.515 174.900 0.541 0.000 1.137 37 G CA 0.118 45.492 45.100 0.456 0.000 0.763 37 G HN 0.785 nan 8.290 nan 0.000 0.549 38 S N -1.934 114.017 115.700 0.419 0.000 2.688 38 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 38 S C -0.287 174.462 174.600 0.248 0.000 1.175 38 S CA -0.327 58.100 58.200 0.378 0.000 0.818 38 S CB 1.736 65.245 63.200 0.515 0.000 1.157 38 S HN -0.032 nan 8.310 nan 0.000 0.482 39 S N 0.197 116.011 115.700 0.191 0.000 3.021 39 S HA 0.401 4.871 4.470 -0.000 0.000 0.252 39 S C -1.567 173.073 174.600 0.067 0.000 0.996 39 S CA -0.446 57.820 58.200 0.110 0.000 1.084 39 S CB -0.085 63.172 63.200 0.095 0.000 1.021 39 S HN 0.683 nan 8.310 nan 0.000 0.566 40 D N 1.572 122.027 120.400 0.093 0.000 2.362 40 D HA 0.390 5.030 4.640 -0.000 0.000 0.247 40 D C -0.887 175.400 176.300 -0.022 0.000 1.050 40 D CA -0.342 53.673 54.000 0.025 0.000 0.839 40 D CB 1.519 42.352 40.800 0.056 0.000 1.283 40 D HN 0.113 nan 8.370 nan 0.000 0.477 41 L N 4.652 125.800 121.223 -0.126 0.000 2.264 41 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 41 L C -1.134 175.605 176.870 -0.218 0.000 1.039 41 L CA -0.537 54.181 54.840 -0.202 0.000 0.829 41 L CB 0.071 42.005 42.059 -0.208 0.000 1.211 41 L HN 0.482 nan 8.230 nan 0.000 0.427 42 W N 5.902 126.995 121.300 -0.345 0.000 2.950 42 W HA 0.723 5.383 4.660 -0.000 0.000 0.340 42 W C -1.883 174.523 176.519 -0.187 0.000 1.139 42 W CA -1.032 56.051 57.345 -0.436 0.000 1.188 42 W CB 1.142 30.116 29.460 -0.809 0.000 1.426 42 W HN 0.266 nan 8.180 nan 0.000 0.531 43 V N -0.461 119.582 119.914 0.215 0.000 2.925 43 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 43 V C -0.703 175.665 176.094 0.455 0.000 1.104 43 V CA -1.279 61.096 62.300 0.127 0.000 0.954 43 V CB 1.696 33.551 31.823 0.054 0.000 1.022 43 V HN 0.509 nan 8.190 nan 0.000 0.427 44 F N 2.198 122.294 119.950 0.244 0.000 2.629 44 F HA 0.514 5.041 4.527 -0.000 0.000 0.369 44 F C 1.106 177.045 175.800 0.231 0.000 1.125 44 F CA 1.633 59.797 58.000 0.273 0.000 1.330 44 F CB 0.865 39.972 39.000 0.179 0.000 1.071 44 F HN 0.892 nan 8.300 nan 0.000 0.595 45 S N 0.005 115.923 115.700 0.365 0.000 2.638 45 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 45 S C 0.569 175.264 174.600 0.158 0.000 1.157 45 S CA -0.155 58.195 58.200 0.251 0.000 0.826 45 S CB 1.205 64.550 63.200 0.243 0.000 1.139 45 S HN 0.627 nan 8.310 nan 0.000 0.474 46 S N 0.914 116.650 115.700 0.059 0.000 2.469 46 S HA -0.030 4.440 4.470 -0.000 0.000 0.238 46 S C 0.919 175.547 174.600 0.046 0.000 0.998 46 S CA 1.061 59.279 58.200 0.029 0.000 0.957 46 S CB -0.518 62.657 63.200 -0.041 0.000 0.764 46 S HN 0.736 nan 8.310 nan 0.000 0.514 47 E N 1.091 121.333 120.200 0.070 0.000 2.442 47 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 47 E C -0.123 176.518 176.600 0.069 0.000 1.030 47 E CA 0.251 56.696 56.400 0.075 0.000 0.869 47 E CB 0.006 29.773 29.700 0.112 0.000 0.857 47 E HN 0.449 nan 8.360 nan 0.000 0.505 48 T N 2.110 116.719 114.554 0.091 0.000 2.870 48 T HA 0.041 4.391 4.350 -0.000 0.000 0.300 48 T C 0.228 174.966 174.700 0.064 0.000 0.989 48 T CA -0.031 62.110 62.100 0.068 0.000 1.139 48 T CB 1.054 69.986 68.868 0.106 0.000 0.920 48 T HN -0.061 nan 8.240 nan 0.000 0.537 49 T N 3.504 118.078 114.554 0.032 0.000 2.849 49 T HA 0.082 4.432 4.350 -0.000 0.000 0.289 49 T C 1.656 176.396 174.700 0.066 0.000 1.010 49 T CA 0.122 62.243 62.100 0.035 0.000 1.161 49 T CB 0.288 69.164 68.868 0.015 0.000 0.989 49 T HN 0.737 nan 8.240 nan 0.000 0.523 50 A N 3.883 126.739 122.820 0.060 0.000 1.940 50 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 50 A C 2.461 180.093 177.584 0.080 0.000 1.176 50 A CA 1.838 53.919 52.037 0.072 0.000 0.631 50 A CB -0.816 18.215 19.000 0.052 0.000 0.814 50 A HN 0.895 nan 8.150 nan 0.000 0.446 51 S N -0.305 115.434 115.700 0.065 0.000 2.507 51 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 51 S C 1.202 175.857 174.600 0.092 0.000 0.988 51 S CA 1.213 59.453 58.200 0.066 0.000 0.944 51 S CB -0.305 62.924 63.200 0.048 0.000 0.762 51 S HN 0.700 nan 8.310 nan 0.000 0.526 52 E N 0.547 120.815 120.200 0.113 0.000 2.474 52 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 52 E C -0.078 176.692 176.600 0.283 0.000 1.039 52 E CA -0.149 56.348 56.400 0.161 0.000 0.881 52 E CB 0.542 30.310 29.700 0.112 0.000 0.970 52 E HN 0.364 nan 8.360 nan 0.000 0.486 57 T N 1.968 116.439 114.554 -0.138 0.000 2.817 57 T HA 0.697 5.047 4.350 -0.000 0.000 0.293 57 T C 0.034 174.742 174.700 0.012 0.000 0.964 57 T CA -0.460 61.611 62.100 -0.047 0.000 1.085 57 T CB -0.050 68.797 68.868 -0.035 0.000 0.921 57 T HN 0.465 nan 8.240 nan 0.000 0.502 58 I N 0.549 121.161 120.570 0.070 0.000 2.648 58 I HA 0.652 4.822 4.170 -0.000 0.000 0.304 58 I C -0.825 175.394 176.117 0.169 0.000 1.009 58 I CA -1.422 59.973 61.300 0.159 0.000 1.114 58 I CB 1.310 39.406 38.000 0.161 0.000 1.293 58 I HN 0.447 nan 8.210 nan 0.000 0.449 59 Y N 3.460 123.796 120.300 0.059 0.000 2.316 59 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 59 Y C -0.482 175.413 175.900 -0.008 0.000 1.083 59 Y CA -0.388 57.719 58.100 0.010 0.000 1.206 59 Y CB 1.287 39.750 38.460 0.005 0.000 1.195 59 Y HN 0.643 nan 8.280 nan 0.000 0.497 60 T N 10.076 124.358 114.554 -0.454 0.000 2.874 60 T HA 0.214 4.564 4.350 -0.000 0.000 0.321 60 T C -2.004 172.204 174.700 -0.820 0.000 1.075 60 T CA -1.264 60.538 62.100 -0.495 0.000 0.966 60 T CB 1.132 69.867 68.868 -0.222 0.000 1.001 60 T HN 0.512 nan 8.240 nan 0.000 0.476 61 P HA -0.104 nan 4.420 nan 0.000 0.218 61 P C 1.617 178.639 177.300 -0.464 0.000 1.149 61 P CA 0.843 63.333 63.100 -1.016 0.000 0.817 61 P CB 0.029 30.901 31.700 -1.380 0.000 0.785 62 S N -1.256 114.255 115.700 -0.316 0.000 2.555 62 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 62 S C 1.535 176.065 174.600 -0.116 0.000 0.978 62 S CA 0.599 58.710 58.200 -0.148 0.000 0.934 62 S CB -0.665 62.479 63.200 -0.094 0.000 0.766 62 S HN 0.053 nan 8.310 nan 0.000 0.533 63 K N 1.404 121.713 120.400 -0.153 0.000 2.374 63 K HA 0.277 4.597 4.320 -0.000 0.000 0.196 63 K C 0.289 176.853 176.600 -0.060 0.000 1.023 63 K CA 0.074 56.306 56.287 -0.091 0.000 1.103 63 K CB 0.515 32.965 32.500 -0.083 0.000 0.848 63 K HN 0.369 nan 8.250 nan 0.000 0.528 64 S N 1.195 116.853 115.700 -0.071 0.000 2.433 64 S HA 0.124 4.594 4.470 -0.000 0.000 0.310 64 S C 1.154 175.760 174.600 0.011 0.000 1.097 64 S CA -0.473 57.725 58.200 -0.002 0.000 1.103 64 S CB 1.085 64.316 63.200 0.052 0.000 0.992 64 S HN 0.348 nan 8.310 nan 0.000 0.469 65 T N 1.136 115.703 114.554 0.022 0.000 3.035 65 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 65 T C 1.450 176.175 174.700 0.041 0.000 1.109 65 T CA 1.411 63.526 62.100 0.025 0.000 1.119 65 T CB -0.702 68.179 68.868 0.021 0.000 0.900 65 T HN 0.685 nan 8.240 nan 0.000 0.503 66 T N -0.670 113.915 114.554 0.052 0.000 3.060 66 T HA 0.597 4.947 4.350 -0.000 0.000 0.249 66 T C 0.876 175.632 174.700 0.094 0.000 1.079 66 T CA -0.023 62.114 62.100 0.063 0.000 1.013 66 T CB -0.178 68.723 68.868 0.055 0.000 0.975 66 T HN 0.570 nan 8.240 nan 0.000 0.518 67 A N 1.830 124.717 122.820 0.112 0.000 2.440 67 A HA 0.521 4.841 4.320 -0.000 0.000 0.251 67 A C 0.077 177.792 177.584 0.219 0.000 1.089 67 A CA -0.313 51.833 52.037 0.182 0.000 0.779 67 A CB 0.177 19.243 19.000 0.110 0.000 1.022 67 A HN 0.492 nan 8.150 nan 0.000 0.492 68 K N 1.902 122.467 120.400 0.275 0.000 2.426 68 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 68 K C -1.200 175.507 176.600 0.178 0.000 0.936 68 K CA -0.822 55.583 56.287 0.196 0.000 0.801 68 K CB 2.174 34.734 32.500 0.101 0.000 1.139 68 K HN 0.564 nan 8.250 nan 0.000 0.424 69 L N 3.575 124.815 121.223 0.028 0.000 2.455 69 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 69 L C -0.699 176.069 176.870 -0.170 0.000 1.174 69 L CA -0.173 54.477 54.840 -0.317 0.000 0.869 69 L CB 0.301 42.209 42.059 -0.252 0.000 1.130 69 L HN 0.519 nan 8.230 nan 0.000 0.474 70 L N 5.203 126.308 121.223 -0.196 0.000 2.334 70 L HA 0.290 4.630 4.340 -0.000 0.000 0.286 70 L C 0.332 177.148 176.870 -0.090 0.000 1.108 70 L CA 0.592 55.378 54.840 -0.092 0.000 0.875 70 L CB 0.294 42.321 42.059 -0.052 0.000 1.246 70 L HN 0.766 nan 8.230 nan 0.000 0.439 71 S N 3.729 119.390 115.700 -0.066 0.000 2.537 71 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 71 S C 1.363 175.940 174.600 -0.039 0.000 1.299 71 S CA 0.610 58.776 58.200 -0.055 0.000 1.067 71 S CB 0.014 63.192 63.200 -0.037 0.000 0.864 71 S HN 1.303 nan 8.310 nan 0.000 0.494 72 G N 2.854 111.631 108.800 -0.038 0.000 2.179 72 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 72 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 72 G C 0.205 175.096 174.900 -0.016 0.000 0.977 72 G CA 0.173 45.257 45.100 -0.026 0.000 0.641 72 G HN 1.398 nan 8.290 nan 0.000 0.533 73 A N 0.300 123.112 122.820 -0.014 0.000 2.309 73 A HA 0.870 5.190 4.320 -0.000 0.000 0.298 73 A C 0.576 178.188 177.584 0.046 0.000 1.165 73 A CA 1.021 53.068 52.037 0.017 0.000 0.821 73 A CB 0.814 19.826 19.000 0.020 0.000 1.102 73 A HN 1.745 nan 8.150 nan 0.000 0.500 74 T N -0.530 114.064 114.554 0.068 0.000 2.865 74 T HA 0.847 5.197 4.350 -0.000 0.000 0.294 74 T C -0.713 174.089 174.700 0.170 0.000 1.119 74 T CA -0.699 61.444 62.100 0.073 0.000 1.007 74 T CB 1.605 70.448 68.868 -0.041 0.000 1.225 74 T HN 1.420 nan 8.240 nan 0.000 0.515 75 W N -0.395 120.870 121.300 -0.058 0.000 3.118 75 W HA 0.776 5.436 4.660 -0.000 0.000 0.328 75 W C -1.769 174.682 176.519 -0.113 0.000 1.239 75 W CA -1.169 56.133 57.345 -0.071 0.000 1.176 75 W CB 0.971 30.398 29.460 -0.054 0.000 1.433 75 W HN 1.037 nan 8.180 nan 0.000 0.562 76 S N 2.231 117.926 115.700 -0.007 0.000 2.584 76 S HA 0.632 5.102 4.470 -0.000 0.000 0.280 76 S C -1.960 172.613 174.600 -0.046 0.000 1.162 76 S CA -0.503 57.569 58.200 -0.215 0.000 0.951 76 S CB 1.161 64.231 63.200 -0.216 0.000 1.108 76 S HN 0.607 nan 8.310 nan 0.000 0.464 77 I N 3.810 124.324 120.570 -0.093 0.000 2.769 77 I HA 0.784 4.954 4.170 -0.000 0.000 0.298 77 I C -0.866 175.102 176.117 -0.248 0.000 1.128 77 I CA -0.272 60.940 61.300 -0.147 0.000 1.031 77 I CB 2.257 40.182 38.000 -0.125 0.000 1.235 77 I HN 0.816 nan 8.210 nan 0.000 0.423 78 S N 4.277 119.801 115.700 -0.294 0.000 2.549 78 S HA 0.663 5.133 4.470 -0.000 0.000 0.280 78 S C -1.298 173.120 174.600 -0.304 0.000 1.109 78 S CA -0.673 57.396 58.200 -0.218 0.000 0.905 78 S CB 1.532 64.699 63.200 -0.054 0.000 1.081 78 S HN 0.488 nan 8.310 nan 0.000 0.477 79 Y N 0.345 120.754 120.300 0.181 0.000 2.596 79 Y HA 0.650 5.200 4.550 -0.000 0.000 0.326 79 Y C 1.792 177.767 175.900 0.125 0.000 1.167 79 Y CA -0.289 57.924 58.100 0.189 0.000 1.246 79 Y CB 0.769 39.377 38.460 0.246 0.000 1.347 79 Y HN 0.844 nan 8.280 nan 0.000 0.515 80 G N -0.165 108.812 108.800 0.295 0.000 2.432 80 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 80 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 80 G C 0.755 175.712 174.900 0.096 0.000 1.135 80 G CA 1.176 46.361 45.100 0.142 0.000 0.767 80 G HN 0.755 nan 8.290 nan 0.000 0.550 81 D N -0.971 119.503 120.400 0.124 0.000 2.328 81 D HA 0.256 4.896 4.640 -0.000 0.000 0.226 81 D C 1.687 178.034 176.300 0.078 0.000 1.066 81 D CA 0.536 54.579 54.000 0.071 0.000 0.861 81 D CB -0.478 40.350 40.800 0.046 0.000 0.912 81 D HN 0.440 nan 8.370 nan 0.000 0.521 82 G N 0.081 108.951 108.800 0.117 0.000 2.179 82 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 82 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 82 G C 0.473 175.454 174.900 0.135 0.000 0.977 82 G CA 0.457 45.617 45.100 0.100 0.000 0.641 82 G HN 0.852 nan 8.290 nan 0.000 0.533 83 S N -0.173 115.648 115.700 0.202 0.000 2.600 83 S HA 0.772 5.242 4.470 -0.000 0.000 0.265 83 S C 0.286 175.164 174.600 0.464 0.000 1.325 83 S CA 0.879 59.246 58.200 0.278 0.000 1.002 83 S CB 1.951 65.201 63.200 0.084 0.000 0.921 83 S HN 2.118 nan 8.310 nan 0.000 0.554 84 S N -0.311 115.684 115.700 0.493 0.000 2.615 84 S HA 0.834 5.304 4.470 -0.000 0.000 0.269 84 S C -0.910 173.720 174.600 0.049 0.000 1.161 84 S CA -0.313 58.024 58.200 0.228 0.000 0.817 84 S CB 1.077 64.302 63.200 0.043 0.000 1.131 84 S HN 1.992 nan 8.310 nan 0.000 0.467 85 S N -0.209 115.329 115.700 -0.271 0.000 2.615 85 S HA 0.914 5.384 4.470 -0.000 0.000 0.268 85 S C -0.899 173.188 174.600 -0.854 0.000 1.146 85 S CA -0.213 57.618 58.200 -0.615 0.000 0.818 85 S CB 0.918 63.409 63.200 -1.181 0.000 1.111 85 S HN 2.334 nan 8.310 nan 0.000 0.465 86 S N -0.627 114.351 115.700 -1.203 0.000 2.611 86 S HA 1.005 5.475 4.470 -0.000 0.000 0.268 86 S C -0.065 173.563 174.600 -1.619 0.000 1.156 86 S CA -0.241 56.945 58.200 -1.691 0.000 0.817 86 S CB 0.875 63.563 63.200 -0.854 0.000 1.122 86 S HN 2.478 nan 8.310 nan 0.000 0.466 87 G N 0.649 108.426 108.800 -1.706 0.000 2.399 87 G HA2 0.482 4.442 3.960 -0.000 0.000 0.256 87 G HA3 0.482 4.442 3.960 -0.000 0.000 0.256 87 G C -2.176 172.548 174.900 -0.293 0.000 1.236 87 G CA 0.115 44.812 45.100 -0.671 0.000 0.914 87 G HN 1.116 nan 8.290 nan 0.000 0.482 88 D N -1.390 119.135 120.400 0.208 0.000 2.621 88 D HA 0.709 5.349 4.640 -0.000 0.000 0.255 88 D C -0.495 176.044 176.300 0.398 0.000 1.122 88 D CA -0.953 53.194 54.000 0.245 0.000 1.096 88 D CB 1.563 42.410 40.800 0.080 0.000 1.282 88 D HN 0.719 nan 8.370 nan 0.000 0.619 89 V N -0.101 119.895 119.914 0.137 0.000 2.686 89 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 89 V C -1.296 174.724 176.094 -0.123 0.000 1.065 89 V CA -0.788 61.573 62.300 0.103 0.000 0.894 89 V CB 1.137 33.007 31.823 0.078 0.000 1.004 89 V HN 0.503 nan 8.190 nan 0.000 0.424 90 Y N 1.326 121.695 120.300 0.115 0.000 2.528 90 Y HA 0.693 5.243 4.550 -0.000 0.000 0.335 90 Y C 0.844 176.781 175.900 0.062 0.000 1.093 90 Y CA -0.756 57.411 58.100 0.110 0.000 1.134 90 Y CB 2.151 40.726 38.460 0.192 0.000 1.253 90 Y HN 0.718 nan 8.280 nan 0.000 0.478 91 T N -1.107 113.565 114.554 0.197 0.000 2.867 91 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 91 T C -1.025 173.764 174.700 0.149 0.000 1.000 91 T CA -0.509 61.665 62.100 0.124 0.000 1.042 91 T CB 1.981 70.889 68.868 0.066 0.000 0.973 91 T HN 0.565 nan 8.240 nan 0.000 0.465 92 D N 0.009 120.462 120.400 0.088 0.000 2.692 92 D HA 0.332 4.972 4.640 -0.000 0.000 0.290 92 D C -1.010 175.310 176.300 0.033 0.000 1.281 92 D CA -0.403 53.644 54.000 0.077 0.000 0.804 92 D CB 2.139 42.998 40.800 0.099 0.000 1.331 92 D HN 0.582 nan 8.370 nan 0.000 0.432 93 T N 0.626 115.199 114.554 0.033 0.000 2.794 93 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 93 T C -0.171 174.532 174.700 0.005 0.000 0.949 93 T CA -0.233 61.882 62.100 0.024 0.000 1.101 93 T CB 0.614 69.499 68.868 0.028 0.000 0.905 93 T HN 0.115 nan 8.240 nan 0.000 0.516 94 V N 3.437 123.367 119.914 0.027 0.000 2.531 94 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 94 V C -0.193 175.946 176.094 0.075 0.000 1.034 94 V CA -0.757 61.545 62.300 0.003 0.000 0.865 94 V CB 2.207 34.024 31.823 -0.010 0.000 0.995 94 V HN 0.921 nan 8.190 nan 0.000 0.424 95 S N 3.148 118.835 115.700 -0.022 0.000 2.500 95 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 95 S C -0.718 173.809 174.600 -0.121 0.000 1.092 95 S CA -0.613 57.591 58.200 0.008 0.000 1.030 95 S CB 2.051 65.263 63.200 0.020 0.000 1.031 95 S HN 0.450 nan 8.310 nan 0.000 0.483 96 V N 2.021 121.868 119.914 -0.111 0.000 2.443 96 V HA 0.629 4.749 4.120 -0.000 0.000 0.293 96 V C 0.819 176.938 176.094 0.043 0.000 1.021 96 V CA -0.186 62.025 62.300 -0.149 0.000 0.848 96 V CB 0.794 32.332 31.823 -0.475 0.000 0.998 96 V HN 1.254 nan 8.190 nan 0.000 0.424 97 G N 3.596 112.441 108.800 0.076 0.000 2.225 97 G HA2 0.036 3.996 3.960 -0.000 0.000 0.267 97 G HA3 0.036 3.996 3.960 -0.000 0.000 0.267 97 G C 1.183 176.165 174.900 0.136 0.000 1.024 97 G CA 0.899 46.081 45.100 0.137 0.000 0.784 97 G HN 2.298 nan 8.290 nan 0.000 0.507 98 G N -2.160 106.696 108.800 0.094 0.000 2.217 98 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.246 98 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.246 98 G C 0.445 175.404 174.900 0.097 0.000 0.990 98 G CA 0.495 45.647 45.100 0.087 0.000 0.627 98 G HN 1.879 nan 8.290 nan 0.000 0.522 99 L N 2.899 124.199 121.223 0.128 0.000 2.260 99 L HA 0.746 5.086 4.340 -0.000 0.000 0.289 99 L C 0.108 177.060 176.870 0.137 0.000 1.057 99 L CA -0.040 54.879 54.840 0.132 0.000 0.811 99 L CB 1.183 43.341 42.059 0.166 0.000 1.184 99 L HN 0.085 nan 8.230 nan 0.000 0.429 100 T N 4.740 119.342 114.554 0.079 0.000 2.794 100 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 100 T C -0.561 174.149 174.700 0.017 0.000 0.987 100 T CA -0.397 61.745 62.100 0.071 0.000 0.993 100 T CB 1.449 70.343 68.868 0.043 0.000 0.939 100 T HN 0.356 nan 8.240 nan 0.000 0.449 101 V N 4.051 123.985 119.914 0.033 0.000 2.448 101 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 101 V C 0.611 176.703 176.094 -0.003 0.000 1.025 101 V CA -0.923 61.344 62.300 -0.054 0.000 0.859 101 V CB 1.851 33.567 31.823 -0.179 0.000 0.988 101 V HN 1.100 nan 8.190 nan 0.000 0.431 102 T N 0.580 115.123 114.554 -0.019 0.000 2.928 102 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 102 T C 0.995 175.690 174.700 -0.007 0.000 1.008 102 T CA 0.217 62.315 62.100 -0.002 0.000 1.057 102 T CB 1.481 70.350 68.868 0.001 0.000 1.018 102 T HN 1.832 nan 8.240 nan 0.000 0.493 103 G N 0.963 109.768 108.800 0.009 0.000 2.160 103 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 103 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 103 G C -0.054 174.847 174.900 0.003 0.000 1.008 103 G CA 0.328 45.434 45.100 0.009 0.000 0.724 103 G HN 1.076 nan 8.290 nan 0.000 0.514 104 Q N 0.531 120.335 119.800 0.006 0.000 2.313 104 Q HA 0.655 4.995 4.340 -0.000 0.000 0.266 104 Q C 0.570 176.570 176.000 0.000 0.000 0.989 104 Q CA 0.505 56.310 55.803 0.003 0.000 0.890 104 Q CB 0.837 29.596 28.738 0.034 0.000 1.200 104 Q HN 1.229 nan 8.270 nan 0.000 0.396 105 A N 4.163 126.976 122.820 -0.011 0.000 2.451 105 A HA 0.437 4.757 4.320 -0.000 0.000 0.266 105 A C -0.756 176.796 177.584 -0.053 0.000 1.119 105 A CA -0.441 51.587 52.037 -0.015 0.000 0.786 105 A CB 0.240 19.223 19.000 -0.029 0.000 1.061 105 A HN 0.560 nan 8.150 nan 0.000 0.503 106 V N 4.432 124.330 119.914 -0.027 0.000 2.334 106 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 106 V C -0.020 176.072 176.094 -0.003 0.000 1.016 106 V CA -0.442 61.807 62.300 -0.085 0.000 0.832 106 V CB 1.074 32.786 31.823 -0.185 0.000 0.999 106 V HN 0.968 nan 8.190 nan 0.000 0.439 107 E N 2.595 122.693 120.200 -0.170 0.000 2.152 107 E HA 0.294 4.644 4.350 -0.000 0.000 0.285 107 E C -0.084 176.563 176.600 0.077 0.000 1.043 107 E CA -0.079 56.115 56.400 -0.344 0.000 0.839 107 E CB 1.323 30.236 29.700 -1.312 0.000 1.069 107 E HN 0.585 nan 8.360 nan 0.000 0.399 108 S N 2.702 118.687 115.700 0.475 0.000 2.452 108 S HA 0.435 4.905 4.470 -0.000 0.000 0.284 108 S C -0.171 174.818 174.600 0.648 0.000 1.171 108 S CA -0.731 57.800 58.200 0.552 0.000 1.064 108 S CB 0.523 64.051 63.200 0.546 0.000 0.967 108 S HN 0.556 nan 8.310 nan 0.000 0.484 109 A N 5.122 128.280 122.820 0.564 0.000 2.454 109 A HA 0.351 4.671 4.320 -0.000 0.000 0.260 109 A C 1.032 178.663 177.584 0.078 0.000 1.106 109 A CA -0.290 51.923 52.037 0.293 0.000 0.780 109 A CB 0.229 19.284 19.000 0.092 0.000 1.044 109 A HN 1.009 nan 8.150 nan 0.000 0.498 110 K N 0.937 121.291 120.400 -0.077 0.000 2.186 110 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 110 K C 0.022 176.550 176.600 -0.120 0.000 1.052 110 K CA 1.063 57.300 56.287 -0.083 0.000 0.965 110 K CB 0.081 32.508 32.500 -0.123 0.000 0.746 110 K HN 0.694 nan 8.250 nan 0.000 0.457 111 K N 0.338 120.609 120.400 -0.215 0.000 2.532 111 K HA 0.334 4.654 4.320 -0.000 0.000 0.265 111 K C -1.365 175.063 176.600 -0.285 0.000 0.948 111 K CA -0.780 55.390 56.287 -0.195 0.000 0.842 111 K CB 2.924 35.315 32.500 -0.181 0.000 1.392 111 K HN -0.139 nan 8.250 nan 0.000 0.436 112 V N -1.701 118.096 119.914 -0.195 0.000 3.007 112 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 112 V C -0.074 176.054 176.094 0.056 0.000 1.120 112 V CA -0.869 61.328 62.300 -0.172 0.000 0.980 112 V CB 1.660 33.329 31.823 -0.257 0.000 1.033 112 V HN 0.912 nan 8.190 nan 0.000 0.429 113 S N 1.937 117.770 115.700 0.222 0.000 2.634 113 S HA 0.312 4.782 4.470 -0.000 0.000 0.261 113 S C 1.138 175.880 174.600 0.237 0.000 1.271 113 S CA 0.297 58.624 58.200 0.213 0.000 0.985 113 S CB 1.066 64.400 63.200 0.223 0.000 0.968 113 S HN 1.052 nan 8.310 nan 0.000 0.568 114 S N 1.329 117.114 115.700 0.140 0.000 2.382 114 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 114 S C 2.283 176.949 174.600 0.111 0.000 1.027 114 S CA 1.444 59.715 58.200 0.118 0.000 0.991 114 S CB -0.858 62.384 63.200 0.070 0.000 0.823 114 S HN 0.943 nan 8.310 nan 0.000 0.469 115 S N 1.201 116.924 115.700 0.039 0.000 2.399 115 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 115 S C 1.568 176.142 174.600 -0.043 0.000 1.022 115 S CA 0.828 58.995 58.200 -0.056 0.000 0.983 115 S CB -0.728 62.367 63.200 -0.176 0.000 0.803 115 S HN 0.373 nan 8.310 nan 0.000 0.480 116 F N 2.734 122.828 119.950 0.240 0.000 2.084 116 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 116 F C 3.019 179.083 175.800 0.440 0.000 1.111 116 F CA 1.472 59.706 58.000 0.389 0.000 1.224 116 F CB -1.490 37.790 39.000 0.467 0.000 0.991 116 F HN 0.167 nan 8.300 nan 0.000 0.471 117 T N -0.506 114.366 114.554 0.531 0.000 2.699 117 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 117 T C 1.678 176.510 174.700 0.221 0.000 1.036 117 T CA 1.801 64.136 62.100 0.392 0.000 1.147 117 T CB -0.416 68.613 68.868 0.268 0.000 0.862 117 T HN 0.319 nan 8.240 nan 0.000 0.446 118 E N 0.630 120.925 120.200 0.159 0.000 2.347 118 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 118 E C -0.169 176.467 176.600 0.059 0.000 1.008 118 E CA 0.448 56.898 56.400 0.083 0.000 0.852 118 E CB 0.148 29.880 29.700 0.052 0.000 0.783 118 E HN 0.388 nan 8.360 nan 0.000 0.505 119 D N -0.090 120.360 120.400 0.083 0.000 2.473 119 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 119 D C 0.669 176.981 176.300 0.021 0.000 1.089 119 D CA -0.021 54.008 54.000 0.047 0.000 0.883 119 D CB 1.419 42.252 40.800 0.055 0.000 1.029 119 D HN -0.026 nan 8.370 nan 0.000 0.517 120 S N 0.462 116.152 115.700 -0.017 0.000 2.442 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 120 S C 1.727 176.277 174.600 -0.084 0.000 1.007 120 S CA 1.311 59.474 58.200 -0.063 0.000 0.965 120 S CB -0.333 62.838 63.200 -0.049 0.000 0.773 120 S HN 0.452 nan 8.310 nan 0.000 0.504 121 T N -0.814 113.709 114.554 -0.051 0.000 3.067 121 T HA 0.367 4.717 4.350 -0.000 0.000 0.257 121 T C 0.551 175.222 174.700 -0.049 0.000 1.105 121 T CA -0.125 61.943 62.100 -0.053 0.000 1.104 121 T CB -0.529 68.314 68.868 -0.043 0.000 0.925 121 T HN 0.433 nan 8.240 nan 0.000 0.498 122 I N 2.461 123.017 120.570 -0.023 0.000 2.330 122 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 122 I C -0.092 176.014 176.117 -0.018 0.000 1.001 122 I CA -0.715 60.595 61.300 0.016 0.000 1.193 122 I CB 1.677 39.744 38.000 0.113 0.000 1.345 122 I HN -0.021 nan 8.210 nan 0.000 0.461 123 D N 5.140 125.498 120.400 -0.070 0.000 2.339 123 D HA 0.269 4.909 4.640 -0.000 0.000 0.217 123 D C 0.810 177.120 176.300 0.016 0.000 1.050 123 D CA 0.441 54.396 54.000 -0.075 0.000 0.856 123 D CB 1.002 41.753 40.800 -0.082 0.000 0.922 123 D HN 0.786 nan 8.370 nan 0.000 0.518 124 G N -0.281 108.383 108.800 -0.227 0.000 2.362 124 G HA2 0.169 4.129 3.960 -0.000 0.000 0.288 124 G HA3 0.169 4.129 3.960 -0.000 0.000 0.288 124 G C -1.973 172.521 174.900 -0.678 0.000 1.305 124 G CA -0.878 43.711 45.100 -0.852 0.000 0.910 124 G HN -0.008 nan 8.290 nan 0.000 0.518 125 L N -0.043 120.610 121.223 -0.949 0.000 2.354 125 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 125 L C -0.664 175.979 176.870 -0.379 0.000 1.005 125 L CA -0.816 53.725 54.840 -0.499 0.000 0.819 125 L CB 1.802 43.648 42.059 -0.356 0.000 1.311 125 L HN 0.663 nan 8.230 nan 0.000 0.423 126 L N 1.567 122.625 121.223 -0.275 0.000 2.353 126 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 126 L C 0.209 176.877 176.870 -0.336 0.000 1.003 126 L CA -0.310 54.285 54.840 -0.407 0.000 0.862 126 L CB 1.430 43.043 42.059 -0.745 0.000 1.221 126 L HN 0.686 nan 8.230 nan 0.000 0.430 127 G N 4.197 112.891 108.800 -0.177 0.000 2.432 127 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 127 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 127 G C 0.063 174.898 174.900 -0.107 0.000 1.238 127 G CA -0.368 44.697 45.100 -0.059 0.000 0.838 127 G HN 0.708 nan 8.290 nan 0.000 0.547 128 L N 1.491 122.680 121.223 -0.057 0.000 3.298 128 L HA 0.310 4.650 4.340 -0.000 0.000 0.296 128 L C 1.533 178.555 176.870 0.253 0.000 1.237 128 L CA -0.302 54.505 54.840 -0.056 0.000 1.038 128 L CB 0.207 42.001 42.059 -0.443 0.000 1.423 128 L HN 0.628 nan 8.230 nan 0.000 0.605 129 A N -0.029 122.949 122.820 0.262 0.000 2.256 129 A HA 0.490 4.810 4.320 -0.000 0.000 0.276 129 A C -0.305 177.253 177.584 -0.043 0.000 1.259 129 A CA -0.091 52.104 52.037 0.263 0.000 0.813 129 A CB 0.036 19.270 19.000 0.390 0.000 1.200 129 A HN 0.068 nan 8.150 nan 0.000 0.506 130 F N -0.242 119.740 119.950 0.052 0.000 2.418 130 F HA 0.220 4.747 4.527 -0.000 0.000 0.341 130 F C 2.023 177.828 175.800 0.008 0.000 1.120 130 F CA 0.811 58.803 58.000 -0.013 0.000 1.232 130 F CB 0.996 39.914 39.000 -0.137 0.000 1.175 130 F HN 0.571 nan 8.300 nan 0.000 0.569 131 S N -0.902 114.882 115.700 0.140 0.000 2.474 131 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 131 S C 1.946 176.581 174.600 0.059 0.000 0.997 131 S CA 1.311 59.556 58.200 0.075 0.000 0.949 131 S CB -0.781 62.448 63.200 0.047 0.000 0.766 131 S HN 0.819 nan 8.310 nan 0.000 0.517 132 T N 1.423 116.016 114.554 0.065 0.000 2.946 132 T HA 0.119 4.469 4.350 -0.000 0.000 0.271 132 T C 1.215 175.915 174.700 0.001 0.000 1.104 132 T CA 0.960 63.071 62.100 0.019 0.000 1.114 132 T CB -0.604 68.262 68.868 -0.003 0.000 0.867 132 T HN 0.522 nan 8.240 nan 0.000 0.513 133 L N 0.796 122.026 121.223 0.011 0.000 2.592 133 L HA 0.268 4.608 4.340 -0.000 0.000 0.227 133 L C 0.962 177.850 176.870 0.030 0.000 1.127 133 L CA -0.387 54.451 54.840 -0.004 0.000 0.884 133 L CB -0.436 41.612 42.059 -0.019 0.000 1.065 133 L HN 0.192 nan 8.230 nan 0.000 0.457 134 N N 0.471 119.193 118.700 0.036 0.000 2.454 134 N HA -0.084 4.656 4.740 -0.000 0.000 0.254 134 N C 1.210 176.746 175.510 0.043 0.000 1.228 134 N CA 0.536 53.610 53.050 0.040 0.000 0.900 134 N CB 0.872 39.375 38.487 0.027 0.000 1.089 134 N HN 0.064 nan 8.380 nan 0.000 0.449 135 T N -0.253 114.342 114.554 0.067 0.000 3.122 135 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 135 T C 0.301 175.073 174.700 0.121 0.000 1.067 135 T CA -0.439 61.714 62.100 0.089 0.000 0.966 135 T CB -0.364 68.575 68.868 0.118 0.000 1.002 135 T HN 0.138 nan 8.240 nan 0.000 0.542 136 V N 2.280 122.258 119.914 0.106 0.000 2.637 136 V HA 0.457 4.577 4.120 -0.000 0.000 0.296 136 V C 0.528 176.663 176.094 0.069 0.000 1.046 136 V CA -0.266 62.104 62.300 0.117 0.000 1.066 136 V CB 1.136 33.005 31.823 0.075 0.000 0.968 136 V HN 0.540 nan 8.190 nan 0.000 0.483 137 S N 5.153 120.892 115.700 0.065 0.000 2.542 137 S HA 0.607 5.077 4.470 -0.000 0.000 0.293 137 S C -1.759 172.856 174.600 0.024 0.000 1.089 137 S CA -1.416 56.803 58.200 0.031 0.000 0.961 137 S CB 2.254 65.465 63.200 0.018 0.000 1.062 137 S HN 0.591 nan 8.310 nan 0.000 0.483 138 P HA 0.134 nan 4.420 nan 0.000 0.226 138 P C 0.050 177.355 177.300 0.007 0.000 1.161 138 P CA 0.516 63.620 63.100 0.006 0.000 0.804 138 P CB -0.039 31.660 31.700 -0.001 0.000 0.829 139 T N 1.797 116.356 114.554 0.009 0.000 2.770 139 T HA 0.249 4.599 4.350 -0.000 0.000 0.283 139 T C 0.045 174.752 174.700 0.012 0.000 0.988 139 T CA -0.337 61.767 62.100 0.006 0.000 0.957 139 T CB 1.117 69.987 68.868 0.002 0.000 0.930 139 T HN 0.009 nan 8.240 nan 0.000 0.443 140 Q N 2.326 122.133 119.800 0.011 0.000 2.432 140 Q HA 0.170 4.510 4.340 -0.000 0.000 0.264 140 Q C 0.090 176.095 176.000 0.007 0.000 1.035 140 Q CA -0.258 55.554 55.803 0.014 0.000 0.908 140 Q CB 0.553 29.299 28.738 0.013 0.000 1.280 140 Q HN 0.420 nan 8.270 nan 0.000 0.455 141 Q N 1.381 121.184 119.800 0.005 0.000 2.257 141 Q HA 0.348 4.688 4.340 -0.000 0.000 0.262 141 Q C -0.830 175.166 176.000 -0.006 0.000 0.997 141 Q CA -0.510 55.290 55.803 -0.005 0.000 0.873 141 Q CB 1.560 30.290 28.738 -0.014 0.000 1.312 141 Q HN 0.388 nan 8.270 nan 0.000 0.450 142 K N 0.939 121.331 120.400 -0.013 0.000 2.237 142 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 142 K C 0.466 177.057 176.600 -0.015 0.000 1.015 142 K CA -0.195 56.083 56.287 -0.015 0.000 0.949 142 K CB 0.527 33.007 32.500 -0.034 0.000 0.976 142 K HN 0.685 nan 8.250 nan 0.000 0.472 143 T N -0.910 113.645 114.554 0.001 0.000 2.802 143 T HA -0.015 4.335 4.350 -0.000 0.000 0.305 143 T C 1.074 175.785 174.700 0.017 0.000 1.053 143 T CA -0.418 61.694 62.100 0.019 0.000 1.058 143 T CB 0.283 69.185 68.868 0.057 0.000 0.988 143 T HN 0.524 nan 8.240 nan 0.000 0.539 144 F N 1.243 121.115 119.950 -0.130 0.000 2.126 144 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 144 F C 1.780 177.544 175.800 -0.060 0.000 1.096 144 F CA 1.421 59.321 58.000 -0.166 0.000 1.255 144 F CB -0.543 38.265 39.000 -0.320 0.000 0.997 144 F HN 0.651 nan 8.300 nan 0.000 0.479 145 F N 1.579 121.449 119.950 -0.134 0.000 2.102 145 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 145 F C 2.148 177.904 175.800 -0.072 0.000 1.105 145 F CA 2.034 59.994 58.000 -0.067 0.000 1.239 145 F CB -1.101 37.975 39.000 0.127 0.000 0.991 145 F HN -0.049 nan 8.300 nan 0.000 0.474 146 D N 0.104 120.411 120.400 -0.155 0.000 2.123 146 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 146 D C 1.931 178.093 176.300 -0.230 0.000 0.992 146 D CA 1.678 55.529 54.000 -0.249 0.000 0.833 146 D CB -0.644 40.091 40.800 -0.109 0.000 0.954 146 D HN 0.451 nan 8.370 nan 0.000 0.455 147 N N -0.163 118.409 118.700 -0.213 0.000 2.309 147 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 147 N C 1.548 176.898 175.510 -0.267 0.000 1.018 147 N CA 0.815 53.737 53.050 -0.213 0.000 0.876 147 N CB 0.091 38.460 38.487 -0.197 0.000 0.972 147 N HN 0.083 nan 8.380 nan 0.000 0.434 148 A N 1.066 123.662 122.820 -0.374 0.000 2.067 148 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 148 A C 1.883 179.372 177.584 -0.159 0.000 1.156 148 A CA 0.773 52.618 52.037 -0.321 0.000 0.683 148 A CB -0.055 18.683 19.000 -0.436 0.000 0.808 148 A HN 0.134 nan 8.150 nan 0.000 0.455 149 K N 0.073 120.356 120.400 -0.194 0.000 2.103 149 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 149 K C 2.195 178.754 176.600 -0.068 0.000 1.048 149 K CA 1.135 57.337 56.287 -0.142 0.000 0.930 149 K CB -0.316 32.041 32.500 -0.239 0.000 0.716 149 K HN 0.450 nan 8.250 nan 0.000 0.444 150 A N 1.237 124.011 122.820 -0.077 0.000 1.978 150 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 150 A C 2.122 179.694 177.584 -0.020 0.000 1.170 150 A CA 2.243 54.254 52.037 -0.044 0.000 0.636 150 A CB -0.442 18.529 19.000 -0.048 0.000 0.810 150 A HN 0.414 nan 8.150 nan 0.000 0.448 151 S N -1.332 114.355 115.700 -0.023 0.000 2.503 151 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 151 S C 0.620 175.244 174.600 0.039 0.000 1.003 151 S CA -0.420 57.781 58.200 0.002 0.000 0.910 151 S CB -0.491 62.703 63.200 -0.012 0.000 0.790 151 S HN 0.345 nan 8.310 nan 0.000 0.514 152 L N 2.452 123.712 121.223 0.062 0.000 2.483 152 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 152 L C 1.081 178.028 176.870 0.128 0.000 1.220 152 L CA -0.346 54.574 54.840 0.133 0.000 0.833 152 L CB 0.286 42.468 42.059 0.204 0.000 1.102 152 L HN 0.090 nan 8.230 nan 0.000 0.490 153 D N -0.124 120.370 120.400 0.157 0.000 2.218 153 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 153 D C 0.555 176.942 176.300 0.144 0.000 0.976 153 D CA 0.946 55.028 54.000 0.137 0.000 0.853 153 D CB 0.258 41.147 40.800 0.147 0.000 0.939 153 D HN 0.370 nan 8.370 nan 0.000 0.481 154 S N -1.021 114.789 115.700 0.183 0.000 2.535 154 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 154 S C -2.833 171.900 174.600 0.222 0.000 1.149 154 S CA -1.234 57.069 58.200 0.172 0.000 0.888 154 S CB 2.095 65.399 63.200 0.173 0.000 1.110 154 S HN -0.249 nan 8.310 nan 0.000 0.463 155 P HA 0.316 nan 4.420 nan 0.000 0.230 155 P C -0.900 176.691 177.300 0.486 0.000 1.791 155 P CA -0.104 63.150 63.100 0.256 0.000 1.020 155 P CB -0.199 31.567 31.700 0.111 0.000 1.977 156 V N 3.292 123.528 119.914 0.537 0.000 3.049 156 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 156 V C -0.304 175.884 176.094 0.156 0.000 1.148 156 V CA -0.780 61.713 62.300 0.322 0.000 0.990 156 V CB 2.251 34.145 31.823 0.119 0.000 1.039 156 V HN 0.300 nan 8.190 nan 0.000 0.430 157 F N 0.200 119.914 119.950 -0.393 0.000 2.613 157 F HA 0.939 5.466 4.527 -0.000 0.000 0.314 157 F C -0.269 175.227 175.800 -0.507 0.000 1.075 157 F CA -0.684 56.914 58.000 -0.670 0.000 0.945 157 F CB 1.971 40.200 39.000 -1.286 0.000 1.310 157 F HN 0.526 nan 8.300 nan 0.000 0.467 158 T N 0.024 114.341 114.554 -0.395 0.000 2.876 158 T HA 0.864 5.214 4.350 -0.000 0.000 0.289 158 T C -0.963 173.501 174.700 -0.394 0.000 1.014 158 T CA -0.597 61.181 62.100 -0.537 0.000 0.986 158 T CB 1.484 69.891 68.868 -0.768 0.000 1.021 158 T HN 1.295 nan 8.240 nan 0.000 0.458 159 A N 1.938 124.473 122.820 -0.474 0.000 2.318 159 A HA 0.669 4.989 4.320 -0.000 0.000 0.317 159 A C -0.638 176.602 177.584 -0.573 0.000 1.159 159 A CA -0.654 51.056 52.037 -0.544 0.000 0.799 159 A CB 1.013 19.864 19.000 -0.249 0.000 1.194 159 A HN 0.845 nan 8.150 nan 0.000 0.479 160 D N 3.278 123.364 120.400 -0.524 0.000 2.443 160 D HA 0.357 4.997 4.640 -0.000 0.000 0.281 160 D C -0.737 175.395 176.300 -0.279 0.000 1.210 160 D CA -0.068 53.774 54.000 -0.263 0.000 0.875 160 D CB 0.044 40.820 40.800 -0.040 0.000 1.125 160 D HN 0.441 nan 8.370 nan 0.000 0.503 161 L N 1.390 122.419 121.223 -0.324 0.000 2.371 161 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 161 L C 1.352 178.130 176.870 -0.154 0.000 1.124 161 L CA -0.781 53.811 54.840 -0.414 0.000 0.816 161 L CB 1.454 43.113 42.059 -0.667 0.000 1.129 161 L HN 0.262 nan 8.230 nan 0.000 0.448 162 G N 0.880 109.657 108.800 -0.039 0.000 2.400 162 G HA2 0.253 4.213 3.960 -0.000 0.000 0.301 162 G HA3 0.253 4.213 3.960 -0.000 0.000 0.301 162 G C -1.347 173.619 174.900 0.111 0.000 1.154 162 G CA -0.321 44.827 45.100 0.080 0.000 0.852 162 G HN 0.491 nan 8.290 nan 0.000 0.511 163 Y N 2.618 122.843 120.300 -0.124 0.000 2.585 163 Y HA 0.199 4.749 4.550 -0.000 0.000 0.354 163 Y C 0.910 176.722 175.900 -0.146 0.000 1.024 163 Y CA -0.438 57.456 58.100 -0.343 0.000 1.321 163 Y CB -0.723 37.343 38.460 -0.658 0.000 1.151 163 Y HN 0.782 nan 8.280 nan 0.000 0.525 164 H N 2.699 121.573 119.070 -0.328 0.000 2.626 164 H HA -0.177 4.379 4.556 -0.000 0.000 0.317 164 H C -0.434 174.804 175.328 -0.151 0.000 1.140 164 H CA 0.921 56.778 56.048 -0.320 0.000 1.134 164 H CB -1.393 28.065 29.762 -0.506 0.000 1.486 164 H HN 0.688 nan 8.280 nan 0.000 0.417 165 A N -0.427 122.399 122.820 0.009 0.000 2.605 165 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 165 A C -2.690 174.936 177.584 0.069 0.000 1.062 165 A CA -1.392 50.671 52.037 0.043 0.000 0.682 165 A CB 1.669 20.708 19.000 0.064 0.000 1.278 165 A HN -0.037 nan 8.150 nan 0.000 0.410 166 P HA 0.489 nan 4.420 nan 0.000 0.270 166 P C 0.432 177.760 177.300 0.047 0.000 1.223 166 P CA 0.410 63.543 63.100 0.056 0.000 0.785 166 P CB 1.049 32.770 31.700 0.034 0.000 0.923 167 G N -0.381 108.432 108.800 0.021 0.000 2.911 167 G HA2 0.680 4.640 3.960 -0.000 0.000 0.299 167 G HA3 0.680 4.640 3.960 -0.000 0.000 0.299 167 G C -1.619 173.242 174.900 -0.065 0.000 1.283 167 G CA -0.498 44.579 45.100 -0.038 0.000 0.805 167 G HN 0.415 nan 8.290 nan 0.000 0.548 168 T N -0.244 114.223 114.554 -0.146 0.000 2.952 168 T HA 0.510 4.860 4.350 -0.000 0.000 0.305 168 T C -1.863 172.673 174.700 -0.273 0.000 1.064 168 T CA -0.186 61.851 62.100 -0.106 0.000 1.008 168 T CB 1.542 70.408 68.868 -0.004 0.000 1.078 168 T HN 0.330 nan 8.240 nan 0.000 0.459 169 Y N 2.011 122.272 120.300 -0.065 0.000 2.331 169 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 169 Y C 0.704 176.586 175.900 -0.030 0.000 0.992 169 Y CA -0.611 57.435 58.100 -0.089 0.000 1.121 169 Y CB 1.255 39.717 38.460 0.003 0.000 1.184 169 Y HN 0.576 nan 8.280 nan 0.000 0.469 170 N N 2.892 121.553 118.700 -0.064 0.000 2.361 170 N HA 0.557 5.297 4.740 -0.000 0.000 0.302 170 N C -1.776 173.596 175.510 -0.231 0.000 1.074 170 N CA -0.695 52.304 53.050 -0.086 0.000 0.850 170 N CB 1.458 39.629 38.487 -0.526 0.000 1.228 170 N HN 0.288 nan 8.380 nan 0.000 0.491 171 F N 0.401 120.480 119.950 0.215 0.000 2.493 171 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 171 F C 1.150 177.169 175.800 0.365 0.000 1.126 171 F CA -0.313 57.855 58.000 0.281 0.000 0.937 171 F CB 1.976 41.168 39.000 0.321 0.000 1.146 171 F HN 0.707 nan 8.300 nan 0.000 0.442 172 G N 2.464 111.534 108.800 0.449 0.000 2.176 172 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 172 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 172 G C -0.393 174.789 174.900 0.470 0.000 0.986 172 G CA 0.140 45.506 45.100 0.443 0.000 0.643 172 G HN 1.003 nan 8.290 nan 0.000 0.522 173 F N -1.398 118.660 119.950 0.181 0.000 2.693 173 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 173 F C -1.041 174.864 175.800 0.174 0.000 1.129 173 F CA -2.625 55.469 58.000 0.158 0.000 0.948 173 F CB 0.816 39.903 39.000 0.144 0.000 1.315 173 F HN 0.030 nan 8.300 nan 0.000 0.447 174 I N 2.250 122.929 120.570 0.183 0.000 2.355 174 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 174 I C -0.841 175.436 176.117 0.266 0.000 0.999 174 I CA -0.517 60.888 61.300 0.174 0.000 1.163 174 I CB 1.276 39.421 38.000 0.242 0.000 1.316 174 I HN 0.558 nan 8.210 nan 0.000 0.454 175 D N 5.030 125.550 120.400 0.200 0.000 2.374 175 D HA 0.019 4.659 4.640 -0.000 0.000 0.240 175 D C 1.394 177.676 176.300 -0.029 0.000 1.229 175 D CA -0.146 53.967 54.000 0.188 0.000 0.895 175 D CB 1.043 41.956 40.800 0.188 0.000 1.046 175 D HN 0.654 nan 8.370 nan 0.000 0.498 176 T N -0.462 114.059 114.554 -0.056 0.000 3.113 176 T HA -0.148 4.202 4.350 -0.000 0.000 0.263 176 T C 1.561 175.915 174.700 -0.577 0.000 1.143 176 T CA 1.202 63.088 62.100 -0.357 0.000 1.090 176 T CB -0.387 68.377 68.868 -0.174 0.000 0.922 176 T HN 0.382 nan 8.240 nan 0.000 0.521 177 T N -1.748 112.612 114.554 -0.323 0.000 3.129 177 T HA 0.505 4.855 4.350 -0.000 0.000 0.251 177 T C 1.811 176.336 174.700 -0.293 0.000 1.117 177 T CA 0.239 62.171 62.100 -0.280 0.000 1.034 177 T CB -0.212 68.580 68.868 -0.127 0.000 0.968 177 T HN 0.430 nan 8.240 nan 0.000 0.526 178 A N 0.442 123.037 122.820 -0.375 0.000 2.275 178 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 178 A C 0.334 177.759 177.584 -0.266 0.000 1.201 178 A CA -0.376 51.507 52.037 -0.257 0.000 0.843 178 A CB -0.417 18.483 19.000 -0.167 0.000 0.873 178 A HN 0.838 nan 8.150 nan 0.000 0.492 179 Y N -4.391 115.657 120.300 -0.420 0.000 2.655 179 Y HA 0.744 5.294 4.550 -0.000 0.000 0.336 179 Y C -0.328 175.452 175.900 -0.201 0.000 1.154 179 Y CA -0.853 57.054 58.100 -0.321 0.000 1.055 179 Y CB 0.467 38.644 38.460 -0.472 0.000 1.295 179 Y HN -0.131 nan 8.280 nan 0.000 0.465 180 T N 0.377 114.962 114.554 0.052 0.000 2.950 180 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 180 T C 0.539 175.296 174.700 0.094 0.000 1.035 180 T CA 0.503 62.596 62.100 -0.012 0.000 1.028 180 T CB 0.585 69.438 68.868 -0.025 0.000 1.109 180 T HN 1.898 nan 8.240 nan 0.000 0.514 181 G N 2.220 111.037 108.800 0.028 0.000 2.574 181 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.282 181 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.282 181 G C 0.020 174.997 174.900 0.128 0.000 1.257 181 G CA 0.210 45.335 45.100 0.041 0.000 0.956 181 G HN 1.797 nan 8.290 nan 0.000 0.560 182 S N -1.101 114.646 115.700 0.079 0.000 2.607 182 S HA 0.760 5.230 4.470 -0.000 0.000 0.303 182 S C -0.055 174.503 174.600 -0.070 0.000 1.086 182 S CA -0.667 57.583 58.200 0.083 0.000 0.995 182 S CB 1.995 65.223 63.200 0.047 0.000 1.084 182 S HN 0.933 nan 8.310 nan 0.000 0.507 183 I N 1.904 122.358 120.570 -0.193 0.000 2.496 183 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 183 I C 0.221 176.151 176.117 -0.312 0.000 1.080 183 I CA 0.155 61.217 61.300 -0.397 0.000 1.404 183 I CB 0.932 38.571 38.000 -0.602 0.000 1.403 183 I HN 0.602 nan 8.210 nan 0.000 0.539 184 T N 5.721 120.088 114.554 -0.312 0.000 2.771 184 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 184 T C -0.630 173.889 174.700 -0.302 0.000 0.982 184 T CA -0.301 61.685 62.100 -0.190 0.000 0.978 184 T CB 0.405 69.218 68.868 -0.092 0.000 0.930 184 T HN 0.151 nan 8.240 nan 0.000 0.447 185 Y N 1.227 121.502 120.300 -0.040 0.000 2.376 185 Y HA 0.608 5.158 4.550 -0.000 0.000 0.325 185 Y C 0.998 176.901 175.900 0.006 0.000 1.199 185 Y CA -0.482 57.590 58.100 -0.047 0.000 1.206 185 Y CB 1.852 40.286 38.460 -0.043 0.000 1.229 185 Y HN 0.489 nan 8.280 nan 0.000 0.480 186 T N 1.143 115.800 114.554 0.173 0.000 2.900 186 T HA 0.734 5.084 4.350 -0.000 0.000 0.303 186 T C -0.942 173.877 174.700 0.200 0.000 1.142 186 T CA -0.670 61.539 62.100 0.182 0.000 1.007 186 T CB 0.697 69.691 68.868 0.210 0.000 1.156 186 T HN 0.829 nan 8.240 nan 0.000 0.490 187 A N 2.325 125.267 122.820 0.203 0.000 2.445 187 A HA 0.600 4.920 4.320 -0.000 0.000 0.242 187 A C -0.234 177.493 177.584 0.237 0.000 1.075 187 A CA -0.211 51.935 52.037 0.183 0.000 0.777 187 A CB 0.140 19.225 19.000 0.142 0.000 1.013 187 A HN 0.710 nan 8.150 nan 0.000 0.493 188 V N 1.753 121.787 119.914 0.200 0.000 2.495 188 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 188 V C 0.403 176.550 176.094 0.087 0.000 1.031 188 V CA -0.390 62.040 62.300 0.216 0.000 0.871 188 V CB 1.823 33.800 31.823 0.257 0.000 0.988 188 V HN 0.964 nan 8.190 nan 0.000 0.432 189 S N 2.338 118.095 115.700 0.095 0.000 2.442 189 S HA 0.360 4.830 4.470 -0.000 0.000 0.297 189 S C 0.835 175.376 174.600 -0.099 0.000 1.131 189 S CA 0.081 58.282 58.200 0.002 0.000 1.092 189 S CB 1.193 64.425 63.200 0.053 0.000 0.998 189 S HN 0.998 nan 8.310 nan 0.000 0.478 190 T N 1.869 116.266 114.554 -0.263 0.000 3.186 190 T HA 0.264 4.614 4.350 -0.000 0.000 0.257 190 T C 1.225 175.783 174.700 -0.237 0.000 1.029 190 T CA -0.253 61.584 62.100 -0.438 0.000 0.916 190 T CB -0.065 68.297 68.868 -0.843 0.000 1.041 190 T HN 0.641 nan 8.240 nan 0.000 0.562 191 K N 0.783 121.111 120.400 -0.120 0.000 2.209 191 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 191 K C 1.374 177.932 176.600 -0.070 0.000 1.048 191 K CA 0.965 57.206 56.287 -0.076 0.000 0.940 191 K CB 0.143 32.626 32.500 -0.029 0.000 0.729 191 K HN 0.219 nan 8.250 nan 0.000 0.451 192 Q N -1.020 118.746 119.800 -0.058 0.000 2.198 192 Q HA 0.161 4.501 4.340 -0.000 0.000 0.209 192 Q C 0.655 176.423 176.000 -0.386 0.000 0.848 192 Q CA 0.610 56.341 55.803 -0.120 0.000 0.974 192 Q CB 1.387 30.168 28.738 0.071 0.000 1.115 192 Q HN 0.522 nan 8.270 nan 0.000 0.494 193 G N 0.534 109.176 108.800 -0.263 0.000 2.179 193 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 193 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 193 G C -0.102 174.782 174.900 -0.027 0.000 0.977 193 G CA 0.124 45.095 45.100 -0.215 0.000 0.641 193 G HN 0.251 nan 8.290 nan 0.000 0.533 194 F N -1.354 118.735 119.950 0.231 0.000 2.509 194 F HA 0.723 5.250 4.527 -0.000 0.000 0.334 194 F C 0.422 176.455 175.800 0.389 0.000 1.060 194 F CA -1.955 56.257 58.000 0.354 0.000 0.997 194 F CB 0.515 39.708 39.000 0.322 0.000 1.271 194 F HN 0.011 nan 8.300 nan 0.000 0.488 195 W N 1.793 123.564 121.300 0.785 0.000 1.836 195 W HA 0.283 4.943 4.660 -0.000 0.000 0.449 195 W C 0.106 176.974 176.519 0.582 0.000 0.787 195 W CA -0.189 57.556 57.345 0.667 0.000 1.729 195 W CB -0.313 29.512 29.460 0.608 0.000 1.802 195 W HN 0.315 nan 8.180 nan 0.000 0.257 196 E N 4.017 124.592 120.200 0.624 0.000 2.175 196 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 196 E C -0.292 176.622 176.600 0.524 0.000 0.969 196 E CA -0.669 56.044 56.400 0.522 0.000 0.796 196 E CB 1.198 31.121 29.700 0.372 0.000 1.104 196 E HN 0.348 nan 8.360 nan 0.000 0.395 197 W N 2.074 123.499 121.300 0.208 0.000 3.018 197 W HA 0.503 5.162 4.660 -0.000 0.000 0.352 197 W C -1.680 174.915 176.519 0.126 0.000 1.230 197 W CA -1.082 56.356 57.345 0.154 0.000 1.162 197 W CB 0.523 30.074 29.460 0.153 0.000 1.483 197 W HN 0.244 nan 8.180 nan 0.000 0.584 198 T N 2.029 116.644 114.554 0.101 0.000 2.833 198 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 198 T C -0.188 174.432 174.700 -0.134 0.000 1.015 198 T CA -0.195 61.833 62.100 -0.121 0.000 0.963 198 T CB 1.175 70.059 68.868 0.025 0.000 0.955 198 T HN 0.523 nan 8.240 nan 0.000 0.449 199 S N 2.062 117.443 115.700 -0.531 0.000 2.562 199 S HA 0.135 4.605 4.470 -0.000 0.000 0.281 199 S C 1.668 176.312 174.600 0.073 0.000 1.333 199 S CA -0.189 57.894 58.200 -0.196 0.000 1.052 199 S CB 0.455 63.504 63.200 -0.252 0.000 0.884 199 S HN 0.818 nan 8.310 nan 0.000 0.506 200 T N 1.660 116.348 114.554 0.223 0.000 3.113 200 T HA 0.492 4.842 4.350 -0.000 0.000 0.256 200 T C 1.015 175.884 174.700 0.283 0.000 1.131 200 T CA 0.316 62.566 62.100 0.251 0.000 1.074 200 T CB -0.471 68.562 68.868 0.275 0.000 0.944 200 T HN 1.240 nan 8.240 nan 0.000 0.516 201 G N 0.556 109.483 108.800 0.211 0.000 2.350 201 G HA2 0.409 4.369 3.960 -0.000 0.000 0.282 201 G HA3 0.409 4.369 3.960 -0.000 0.000 0.282 201 G C -1.871 172.858 174.900 -0.285 0.000 1.314 201 G CA -0.514 44.456 45.100 -0.218 0.000 0.915 201 G HN 0.797 nan 8.290 nan 0.000 0.499 202 Y N -2.278 117.447 120.300 -0.959 0.000 2.638 202 Y HA 0.921 5.471 4.550 -0.000 0.000 0.335 202 Y C -0.380 175.129 175.900 -0.653 0.000 1.155 202 Y CA -1.113 56.621 58.100 -0.610 0.000 1.046 202 Y CB 1.153 39.366 38.460 -0.412 0.000 1.303 202 Y HN 1.936 nan 8.280 nan 0.000 0.460 203 A N 1.057 123.572 122.820 -0.508 0.000 2.539 203 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 203 A C -2.009 175.405 177.584 -0.284 0.000 1.073 203 A CA -0.882 50.920 52.037 -0.390 0.000 0.700 203 A CB 1.694 20.603 19.000 -0.151 0.000 1.296 203 A HN 0.842 nan 8.150 nan 0.000 0.405 204 V N 2.420 122.272 119.914 -0.103 0.000 2.370 204 V HA 0.610 4.730 4.120 -0.000 0.000 0.283 204 V C 1.235 177.309 176.094 -0.033 0.000 1.023 204 V CA 0.920 63.237 62.300 0.028 0.000 0.857 204 V CB 0.197 32.072 31.823 0.086 0.000 0.985 204 V HN 2.200 nan 8.190 nan 0.000 0.443 205 G N 5.292 114.087 108.800 -0.009 0.000 2.611 205 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 205 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 205 G C 0.951 175.819 174.900 -0.053 0.000 1.233 205 G CA 0.619 45.696 45.100 -0.039 0.000 0.993 205 G HN 1.506 nan 8.290 nan 0.000 0.553 206 S N 0.925 116.592 115.700 -0.055 0.000 2.634 206 S HA 0.528 4.998 4.470 -0.000 0.000 0.221 206 S C 1.230 175.797 174.600 -0.054 0.000 0.952 206 S CA 0.835 59.004 58.200 -0.052 0.000 0.930 206 S CB 0.135 63.308 63.200 -0.045 0.000 0.780 206 S HN 1.734 nan 8.310 nan 0.000 0.498 207 G N 1.656 110.418 108.800 -0.063 0.000 2.525 207 G HA2 0.473 4.433 3.960 -0.000 0.000 0.287 207 G HA3 0.473 4.433 3.960 -0.000 0.000 0.287 207 G C -0.017 174.838 174.900 -0.075 0.000 1.350 207 G CA -0.251 44.808 45.100 -0.068 0.000 1.039 207 G HN 0.454 nan 8.290 nan 0.000 0.513 208 T N -2.304 112.198 114.554 -0.087 0.000 2.913 208 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 208 T C -0.293 174.326 174.700 -0.136 0.000 1.029 208 T CA -0.502 61.551 62.100 -0.079 0.000 1.104 208 T CB 1.077 69.900 68.868 -0.076 0.000 0.964 208 T HN 0.275 nan 8.240 nan 0.000 0.532 209 F N 2.995 122.811 119.950 -0.223 0.000 2.472 209 F HA 0.362 4.889 4.527 -0.000 0.000 0.364 209 F C 0.317 175.949 175.800 -0.280 0.000 1.090 209 F CA -0.714 57.119 58.000 -0.279 0.000 1.188 209 F CB 0.524 39.408 39.000 -0.193 0.000 1.105 209 F HN 0.355 nan 8.300 nan 0.000 0.536 210 K N 4.927 124.800 120.400 -0.878 0.000 2.234 210 K HA 0.160 4.480 4.320 -0.000 0.000 0.277 210 K C -0.254 175.951 176.600 -0.658 0.000 1.038 210 K CA -0.379 55.527 56.287 -0.636 0.000 0.888 210 K CB 1.224 33.305 32.500 -0.699 0.000 1.091 210 K HN 0.623 nan 8.250 nan 0.000 0.467 211 S N 1.614 117.181 115.700 -0.222 0.000 2.423 211 S HA 0.188 4.658 4.470 -0.000 0.000 0.302 211 S C 0.016 174.591 174.600 -0.042 0.000 1.143 211 S CA -0.325 57.853 58.200 -0.037 0.000 1.080 211 S CB 0.170 63.448 63.200 0.131 0.000 1.081 211 S HN 0.493 nan 8.310 nan 0.000 0.522 212 T N 2.964 117.496 114.554 -0.036 0.000 3.071 212 T HA 0.407 4.757 4.350 -0.000 0.000 0.311 212 T C -0.562 174.163 174.700 0.042 0.000 1.042 212 T CA -0.510 61.602 62.100 0.021 0.000 1.028 212 T CB 1.237 70.139 68.868 0.056 0.000 1.068 212 T HN 0.581 nan 8.240 nan 0.000 0.451 213 S N 4.376 120.099 115.700 0.038 0.000 2.516 213 S HA 0.427 4.897 4.470 -0.000 0.000 0.282 213 S C 0.047 174.652 174.600 0.008 0.000 1.286 213 S CA -0.266 57.952 58.200 0.031 0.000 1.066 213 S CB -0.190 63.028 63.200 0.030 0.000 0.884 213 S HN 0.578 nan 8.310 nan 0.000 0.491 214 I N 3.098 123.657 120.570 -0.019 0.000 2.437 214 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 214 I C -0.205 175.838 176.117 -0.123 0.000 1.028 214 I CA -0.579 60.691 61.300 -0.050 0.000 1.142 214 I CB 1.237 39.226 38.000 -0.018 0.000 1.266 214 I HN 0.456 nan 8.210 nan 0.000 0.461 215 D N 5.515 125.864 120.400 -0.085 0.000 2.343 215 D HA 0.488 5.128 4.640 -0.000 0.000 0.255 215 D C -0.016 176.234 176.300 -0.083 0.000 1.187 215 D CA 0.464 54.409 54.000 -0.091 0.000 0.875 215 D CB 1.446 42.236 40.800 -0.018 0.000 1.136 215 D HN 0.727 nan 8.370 nan 0.000 0.469 216 G N 2.373 111.097 108.800 -0.126 0.000 2.663 216 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 216 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 216 G C -0.917 174.068 174.900 0.141 0.000 1.372 216 G CA -0.754 44.358 45.100 0.021 0.000 0.781 216 G HN 0.587 nan 8.290 nan 0.000 0.491 217 I N -2.318 118.432 120.570 0.300 0.000 2.646 217 I HA 0.851 5.021 4.170 -0.000 0.000 0.299 217 I C 0.125 176.622 176.117 0.633 0.000 1.036 217 I CA -1.353 60.213 61.300 0.444 0.000 1.074 217 I CB 2.443 40.523 38.000 0.134 0.000 1.258 217 I HN 0.673 nan 8.210 nan 0.000 0.430 218 A N 3.527 126.776 122.820 0.714 0.000 2.343 218 A HA 0.394 4.714 4.320 -0.000 0.000 0.305 218 A C -0.722 177.159 177.584 0.494 0.000 1.308 218 A CA -0.109 52.281 52.037 0.588 0.000 0.949 218 A CB -0.133 19.085 19.000 0.363 0.000 1.148 218 A HN 0.726 nan 8.150 nan 0.000 0.545 219 D N 2.812 123.443 120.400 0.385 0.000 2.420 219 D HA 0.222 4.862 4.640 -0.000 0.000 0.255 219 D C 1.428 177.880 176.300 0.252 0.000 1.185 219 D CA 0.284 54.461 54.000 0.295 0.000 0.904 219 D CB 1.067 41.995 40.800 0.214 0.000 1.102 219 D HN 0.479 nan 8.370 nan 0.000 0.534 220 T N -0.207 114.484 114.554 0.228 0.000 2.929 220 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 220 T C 1.661 176.484 174.700 0.204 0.000 1.085 220 T CA 0.832 63.051 62.100 0.198 0.000 1.125 220 T CB -0.004 68.985 68.868 0.201 0.000 0.874 220 T HN 0.310 nan 8.240 nan 0.000 0.494 221 G N 0.402 109.316 108.800 0.190 0.000 3.088 221 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 221 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 221 G C 0.175 175.169 174.900 0.158 0.000 1.173 221 G CA -0.213 44.986 45.100 0.165 0.000 0.779 221 G HN 0.493 nan 8.290 nan 0.000 0.540 222 T N -0.050 114.613 114.554 0.181 0.000 2.823 222 T HA 0.365 4.715 4.350 -0.000 0.000 0.279 222 T C 1.362 176.176 174.700 0.190 0.000 0.998 222 T CA -0.370 61.841 62.100 0.184 0.000 0.994 222 T CB 1.956 70.945 68.868 0.202 0.000 0.960 222 T HN -0.015 nan 8.240 nan 0.000 0.448 223 T N 2.910 117.561 114.554 0.163 0.000 2.770 223 T HA 0.127 4.476 4.350 -0.000 0.000 0.263 223 T C 0.943 175.682 174.700 0.064 0.000 1.039 223 T CA 0.961 63.136 62.100 0.125 0.000 1.142 223 T CB -0.082 68.800 68.868 0.024 0.000 0.868 223 T HN 0.321 nan 8.240 nan 0.000 0.435 224 L N 0.346 121.551 121.223 -0.029 0.000 2.397 224 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 224 L C -0.591 176.106 176.870 -0.289 0.000 1.040 224 L CA -1.306 53.381 54.840 -0.255 0.000 0.800 224 L CB 0.706 42.421 42.059 -0.573 0.000 1.324 224 L HN 0.075 nan 8.230 nan 0.000 0.469 225 L N 0.882 121.846 121.223 -0.431 0.000 2.262 225 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 225 L C -1.316 175.193 176.870 -0.602 0.000 1.035 225 L CA 0.095 54.674 54.840 -0.435 0.000 0.820 225 L CB 0.091 41.893 42.059 -0.427 0.000 1.204 225 L HN 0.181 nan 8.230 nan 0.000 0.424 226 Y N 5.928 126.041 120.300 -0.311 0.000 2.342 226 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 226 Y C -0.183 175.500 175.900 -0.361 0.000 0.965 226 Y CA -0.361 57.583 58.100 -0.260 0.000 1.159 226 Y CB 1.280 39.641 38.460 -0.165 0.000 1.157 226 Y HN 0.484 nan 8.280 nan 0.000 0.486 227 L N 4.760 125.856 121.223 -0.212 0.000 2.303 227 L HA 0.624 4.964 4.340 -0.000 0.000 0.256 227 L C -2.550 174.220 176.870 -0.167 0.000 1.034 227 L CA -2.729 51.937 54.840 -0.291 0.000 0.832 227 L CB 2.688 44.484 42.059 -0.440 0.000 1.403 227 L HN 0.325 nan 8.230 nan 0.000 0.419 228 P HA 0.005 nan 4.420 nan 0.000 0.267 228 P C -0.059 177.201 177.300 -0.067 0.000 1.200 228 P CA 0.100 63.146 63.100 -0.091 0.000 0.772 228 P CB 0.709 32.357 31.700 -0.086 0.000 0.855 229 A N 2.451 125.265 122.820 -0.010 0.000 1.940 229 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 229 A C 2.277 179.878 177.584 0.029 0.000 1.176 229 A CA 2.555 54.614 52.037 0.037 0.000 0.631 229 A CB -1.836 17.197 19.000 0.055 0.000 0.814 229 A HN 0.548 nan 8.150 nan 0.000 0.446 230 T N -1.165 113.391 114.554 0.004 0.000 2.821 230 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 230 T C 1.760 176.447 174.700 -0.023 0.000 1.046 230 T CA 1.595 63.704 62.100 0.014 0.000 1.139 230 T CB -0.366 68.516 68.868 0.024 0.000 0.871 230 T HN 0.131 nan 8.240 nan 0.000 0.454 231 V N 1.039 120.872 119.914 -0.136 0.000 2.307 231 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 231 V C 2.707 178.665 176.094 -0.226 0.000 1.045 231 V CA 1.468 63.557 62.300 -0.352 0.000 1.024 231 V CB -0.591 30.888 31.823 -0.573 0.000 0.651 231 V HN 0.350 nan 8.190 nan 0.000 0.449 232 V N -0.284 119.526 119.914 -0.174 0.000 2.343 232 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 232 V C 2.575 178.628 176.094 -0.069 0.000 1.051 232 V CA 2.241 64.452 62.300 -0.149 0.000 1.036 232 V CB -0.644 31.139 31.823 -0.068 0.000 0.654 232 V HN 0.531 nan 8.190 nan 0.000 0.451 233 S N 0.140 115.851 115.700 0.020 0.000 2.368 233 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 233 S C 2.232 176.863 174.600 0.051 0.000 1.030 233 S CA 1.416 59.666 58.200 0.084 0.000 0.999 233 S CB -0.459 62.819 63.200 0.130 0.000 0.844 233 S HN 0.657 nan 8.310 nan 0.000 0.459 234 A N 0.274 123.122 122.820 0.046 0.000 1.933 234 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 234 A C 1.929 179.525 177.584 0.020 0.000 1.175 234 A CA 1.594 53.674 52.037 0.072 0.000 0.628 234 A CB -0.873 18.233 19.000 0.176 0.000 0.814 234 A HN 0.607 nan 8.150 nan 0.000 0.444 235 Y N -1.139 119.075 120.300 -0.143 0.000 2.109 235 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 235 Y C 2.041 177.690 175.900 -0.420 0.000 1.131 235 Y CA 1.914 59.823 58.100 -0.319 0.000 1.121 235 Y CB -0.532 37.586 38.460 -0.570 0.000 0.987 235 Y HN 0.427 nan 8.280 nan 0.000 0.495 236 W N -0.130 121.025 121.300 -0.240 0.000 2.595 236 W HA 0.045 4.705 4.660 -0.000 0.000 0.257 236 W C 2.448 178.853 176.519 -0.190 0.000 1.267 236 W CA 0.751 57.917 57.345 -0.298 0.000 1.300 236 W CB -0.363 28.852 29.460 -0.410 0.000 1.120 236 W HN 0.162 nan 8.180 nan 0.000 0.618 237 A N -0.134 122.697 122.820 0.019 0.000 2.070 237 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 237 A C 1.809 179.366 177.584 -0.046 0.000 1.159 237 A CA 1.111 53.160 52.037 0.020 0.000 0.656 237 A CB -0.297 18.713 19.000 0.017 0.000 0.800 237 A HN 0.180 nan 8.150 nan 0.000 0.453 238 Q N -0.439 119.260 119.800 -0.169 0.000 2.280 238 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 238 Q C -0.676 175.211 176.000 -0.189 0.000 0.903 238 Q CA 0.269 55.954 55.803 -0.196 0.000 0.948 238 Q CB 0.269 28.837 28.738 -0.284 0.000 1.058 238 Q HN 0.342 nan 8.270 nan 0.000 0.493 239 V N 1.595 121.452 119.914 -0.095 0.000 2.380 239 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 239 V C 1.186 177.343 176.094 0.104 0.000 1.015 239 V CA -0.115 62.192 62.300 0.011 0.000 0.834 239 V CB 1.571 33.464 31.823 0.117 0.000 1.009 239 V HN 0.223 nan 8.190 nan 0.000 0.428 240 S N 3.183 118.933 115.700 0.083 0.000 2.402 240 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 240 S C 1.772 176.438 174.600 0.111 0.000 1.021 240 S CA 1.199 59.449 58.200 0.083 0.000 0.974 240 S CB -0.112 63.124 63.200 0.060 0.000 0.800 240 S HN 0.900 nan 8.310 nan 0.000 0.484 241 G N 0.763 109.653 108.800 0.150 0.000 2.985 241 G HA2 0.521 4.481 3.960 -0.000 0.000 0.209 241 G HA3 0.521 4.481 3.960 -0.000 0.000 0.209 241 G C 0.353 175.361 174.900 0.181 0.000 1.165 241 G CA 0.112 45.304 45.100 0.154 0.000 0.776 241 G HN 0.781 nan 8.290 nan 0.000 0.541 242 A N 0.739 123.696 122.820 0.230 0.000 2.388 242 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 242 A C 0.269 177.950 177.584 0.162 0.000 1.095 242 A CA -0.255 51.914 52.037 0.221 0.000 0.791 242 A CB 0.362 19.559 19.000 0.328 0.000 1.029 242 A HN 0.487 nan 8.150 nan 0.000 0.489 243 K N 0.598 121.050 120.400 0.087 0.000 2.532 243 K HA 0.598 4.918 4.320 -0.000 0.000 0.265 243 K C -0.690 175.821 176.600 -0.147 0.000 0.948 243 K CA -0.526 55.781 56.287 0.033 0.000 0.842 243 K CB 1.504 34.007 32.500 0.005 0.000 1.392 243 K HN 0.405 nan 8.250 nan 0.000 0.436 244 S N 0.740 116.225 115.700 -0.358 0.000 2.528 244 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 244 S C -0.600 173.833 174.600 -0.278 0.000 1.297 244 S CA -0.407 57.422 58.200 -0.618 0.000 1.052 244 S CB 0.426 63.208 63.200 -0.696 0.000 0.917 244 S HN 0.554 nan 8.310 nan 0.000 0.492 245 S N 3.560 119.130 115.700 -0.217 0.000 2.530 245 S HA 0.342 4.812 4.470 -0.000 0.000 0.322 245 S C 1.013 175.571 174.600 -0.070 0.000 1.085 245 S CA -0.612 57.529 58.200 -0.099 0.000 1.096 245 S CB 1.276 64.454 63.200 -0.037 0.000 0.988 245 S HN 0.790 nan 8.310 nan 0.000 0.466 246 S N 3.705 119.367 115.700 -0.063 0.000 2.368 246 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 246 S C 2.098 176.686 174.600 -0.020 0.000 1.029 246 S CA 2.104 60.278 58.200 -0.042 0.000 0.988 246 S CB -0.506 62.671 63.200 -0.037 0.000 0.838 246 S HN 0.928 nan 8.310 nan 0.000 0.462 247 S N 0.484 116.173 115.700 -0.018 0.000 2.387 247 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 247 S C 1.796 176.391 174.600 -0.009 0.000 1.026 247 S CA 1.131 59.323 58.200 -0.013 0.000 0.972 247 S CB -0.670 62.521 63.200 -0.015 0.000 0.814 247 S HN 0.348 nan 8.310 nan 0.000 0.477 248 V N 1.459 121.377 119.914 0.006 0.000 2.719 248 V HA 0.275 4.395 4.120 -0.000 0.000 0.252 248 V C 1.880 177.999 176.094 0.042 0.000 1.065 248 V CA 1.006 63.316 62.300 0.016 0.000 1.086 248 V CB -1.172 30.695 31.823 0.073 0.000 0.700 248 V HN 0.853 nan 8.190 nan 0.000 0.467 249 G N -0.849 108.003 108.800 0.085 0.000 2.141 249 G HA2 0.234 4.194 3.960 -0.000 0.000 0.195 249 G HA3 0.234 4.194 3.960 -0.000 0.000 0.195 249 G C 0.252 175.306 174.900 0.257 0.000 1.012 249 G CA -0.221 44.949 45.100 0.117 0.000 0.696 249 G HN 1.356 nan 8.290 nan 0.000 0.508 250 G N -1.797 107.119 108.800 0.194 0.000 2.317 250 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 250 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 250 G C -0.764 173.994 174.900 -0.237 0.000 1.287 250 G CA -0.560 44.547 45.100 0.011 0.000 0.850 250 G HN 0.707 nan 8.290 nan 0.000 0.515 251 Y N 0.071 120.110 120.300 -0.436 0.000 2.526 251 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 251 Y C 1.226 176.767 175.900 -0.599 0.000 1.156 251 Y CA 0.572 58.290 58.100 -0.637 0.000 1.419 251 Y CB 1.155 38.858 38.460 -1.263 0.000 1.250 251 Y HN 0.588 nan 8.280 nan 0.000 0.540 252 V N 2.444 122.230 119.914 -0.213 0.000 2.914 252 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 252 V C -0.969 175.128 176.094 0.005 0.000 1.084 252 V CA -1.238 61.014 62.300 -0.080 0.000 0.963 252 V CB 1.981 33.797 31.823 -0.011 0.000 1.025 252 V HN 0.657 nan 8.190 nan 0.000 0.432 253 F N 0.453 120.363 119.950 -0.067 0.000 2.741 253 F HA 0.982 5.509 4.527 -0.000 0.000 0.313 253 F C -3.327 172.512 175.800 0.065 0.000 1.153 253 F CA -2.770 55.236 58.000 0.011 0.000 0.931 253 F CB 0.970 40.016 39.000 0.076 0.000 1.335 253 F HN 0.357 nan 8.300 nan 0.000 0.460 254 P HA 0.196 nan 4.420 nan 0.000 0.271 254 P C 0.240 177.516 177.300 -0.040 0.000 1.226 254 P CA -0.183 62.907 63.100 -0.015 0.000 0.765 254 P CB 0.872 32.635 31.700 0.105 0.000 0.835 255 c N 1.615 120.128 118.600 -0.145 0.000 2.410 255 c HA -0.129 4.441 4.570 -0.000 0.000 0.281 255 c C 2.402 176.572 174.090 0.132 0.000 1.318 255 c CA 1.858 58.161 56.329 -0.044 0.000 1.776 255 c CB -1.734 40.744 42.510 -0.055 0.000 1.942 255 c HN 0.639 nan 8.230 nan 0.000 0.508 256 S N 0.843 116.610 115.700 0.112 0.000 2.607 256 S HA 0.279 4.749 4.470 -0.000 0.000 0.224 256 S C 0.760 175.463 174.600 0.172 0.000 0.969 256 S CA 0.491 58.766 58.200 0.125 0.000 0.927 256 S CB -0.334 62.916 63.200 0.083 0.000 0.772 256 S HN 0.586 nan 8.310 nan 0.000 0.533 257 A N 1.723 124.701 122.820 0.264 0.000 2.445 257 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 257 A C 0.412 178.117 177.584 0.201 0.000 1.075 257 A CA -0.142 52.046 52.037 0.252 0.000 0.777 257 A CB -0.038 19.188 19.000 0.377 0.000 1.013 257 A HN 0.331 nan 8.150 nan 0.000 0.493 258 T N 3.565 118.192 114.554 0.122 0.000 2.728 258 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 258 T C 0.080 174.806 174.700 0.043 0.000 0.940 258 T CA 0.036 62.188 62.100 0.088 0.000 1.013 258 T CB -0.035 68.869 68.868 0.059 0.000 0.912 258 T HN 0.421 nan 8.240 nan 0.000 0.484 259 L N 6.004 127.246 121.223 0.031 0.000 2.375 259 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 259 L C -1.589 175.260 176.870 -0.036 0.000 1.107 259 L CA -2.205 52.608 54.840 -0.045 0.000 0.806 259 L CB 0.717 42.751 42.059 -0.042 0.000 1.146 259 L HN 0.377 nan 8.230 nan 0.000 0.447 260 P HA 0.106 nan 4.420 nan 0.000 0.274 260 P C -0.573 176.774 177.300 0.079 0.000 1.237 260 P CA -0.482 62.585 63.100 -0.055 0.000 0.793 260 P CB 0.946 32.543 31.700 -0.171 0.000 0.977 261 S N 1.042 116.774 115.700 0.053 0.000 2.596 261 S HA 0.400 4.870 4.470 -0.000 0.000 0.260 261 S C -0.490 174.236 174.600 0.209 0.000 1.336 261 S CA -0.349 57.894 58.200 0.072 0.000 0.993 261 S CB 0.086 63.276 63.200 -0.017 0.000 0.923 261 S HN 0.466 nan 8.310 nan 0.000 0.567 262 F N 0.228 120.177 119.950 -0.002 0.000 2.539 262 F HA 0.496 5.023 4.527 -0.000 0.000 0.318 262 F C -0.587 175.249 175.800 0.059 0.000 1.135 262 F CA -0.270 57.743 58.000 0.022 0.000 0.915 262 F CB 1.920 40.820 39.000 -0.168 0.000 1.176 262 F HN 0.665 nan 8.300 nan 0.000 0.440 263 T N 7.170 121.492 114.554 -0.387 0.000 2.797 263 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 263 T C -0.974 173.640 174.700 -0.143 0.000 0.991 263 T CA -0.265 61.717 62.100 -0.196 0.000 0.979 263 T CB 0.713 69.498 68.868 -0.139 0.000 0.943 263 T HN 0.413 nan 8.240 nan 0.000 0.444 264 F N -0.004 119.974 119.950 0.046 0.000 2.538 264 F HA 0.869 5.396 4.527 -0.000 0.000 0.325 264 F C 0.313 176.227 175.800 0.190 0.000 1.066 264 F CA -1.504 56.608 58.000 0.187 0.000 0.946 264 F CB 0.888 40.123 39.000 0.393 0.000 1.199 264 F HN 0.609 nan 8.300 nan 0.000 0.473 265 G N 0.932 110.041 108.800 0.516 0.000 2.377 265 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 265 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 265 G C -1.584 173.503 174.900 0.313 0.000 1.150 265 G CA -0.789 44.524 45.100 0.355 0.000 0.847 265 G HN 0.699 nan 8.290 nan 0.000 0.501 266 V N 3.043 123.022 119.914 0.109 0.000 2.340 266 V HA 0.617 4.737 4.120 -0.000 0.000 0.277 266 V C 1.109 177.245 176.094 0.071 0.000 1.017 266 V CA 0.377 62.742 62.300 0.108 0.000 0.820 266 V CB 0.106 31.859 31.823 -0.117 0.000 1.028 266 V HN 1.557 nan 8.190 nan 0.000 0.436 267 G N 4.956 113.835 108.800 0.132 0.000 2.634 267 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.309 267 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.309 267 G C 1.136 176.039 174.900 0.005 0.000 1.265 267 G CA 0.673 45.819 45.100 0.075 0.000 0.998 267 G HN 0.713 nan 8.290 nan 0.000 0.551 268 S N 1.253 116.931 115.700 -0.037 0.000 2.522 268 S HA 0.455 4.925 4.470 -0.000 0.000 0.227 268 S C 1.290 175.796 174.600 -0.158 0.000 0.986 268 S CA 1.154 59.291 58.200 -0.105 0.000 0.929 268 S CB -0.201 62.950 63.200 -0.081 0.000 0.769 268 S HN 1.325 nan 8.310 nan 0.000 0.529 269 A N 2.001 124.745 122.820 -0.126 0.000 2.257 269 A HA 0.699 5.019 4.320 -0.000 0.000 0.289 269 A C 0.224 177.684 177.584 -0.205 0.000 1.095 269 A CA -0.457 51.487 52.037 -0.155 0.000 0.836 269 A CB 0.532 19.455 19.000 -0.129 0.000 1.111 269 A HN 0.188 nan 8.150 nan 0.000 0.497 270 R N 0.574 120.934 120.500 -0.235 0.000 2.574 270 R HA 0.449 4.789 4.340 -0.000 0.000 0.288 270 R C -1.536 174.553 176.300 -0.352 0.000 1.004 270 R CA -0.573 55.360 56.100 -0.279 0.000 0.895 270 R CB 1.417 31.569 30.300 -0.247 0.000 1.191 270 R HN 0.573 nan 8.270 nan 0.000 0.444 271 I N 3.318 123.531 120.570 -0.596 0.000 2.354 271 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 271 I C 0.124 175.932 176.117 -0.514 0.000 0.989 271 I CA -0.906 59.989 61.300 -0.674 0.000 1.188 271 I CB 1.854 39.150 38.000 -1.174 0.000 1.342 271 I HN 0.162 nan 8.210 nan 0.000 0.457 272 V N 7.539 127.285 119.914 -0.278 0.000 2.350 272 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 272 V C 0.402 176.409 176.094 -0.144 0.000 1.028 272 V CA -0.546 61.650 62.300 -0.173 0.000 0.860 272 V CB 1.524 33.256 31.823 -0.152 0.000 0.990 272 V HN 0.420 nan 8.190 nan 0.000 0.453 273 I N 7.887 128.431 120.570 -0.044 0.000 2.337 273 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 273 I C -2.159 173.820 176.117 -0.229 0.000 1.046 273 I CA -1.808 59.431 61.300 -0.101 0.000 1.324 273 I CB 1.320 39.393 38.000 0.122 0.000 1.409 273 I HN 0.383 nan 8.210 nan 0.000 0.494 274 P HA -0.002 nan 4.420 nan 0.000 0.267 274 P C 1.064 178.248 177.300 -0.192 0.000 1.200 274 P CA 0.077 62.940 63.100 -0.395 0.000 0.772 274 P CB 0.760 32.090 31.700 -0.615 0.000 0.855 275 G N 2.061 110.821 108.800 -0.066 0.000 2.469 275 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 275 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 275 G C 0.987 175.936 174.900 0.081 0.000 1.150 275 G CA 0.737 45.850 45.100 0.022 0.000 0.763 275 G HN 0.415 nan 8.290 nan 0.000 0.561 276 D N -0.261 120.197 120.400 0.097 0.000 2.182 276 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 276 D C 2.000 178.494 176.300 0.323 0.000 0.986 276 D CA 0.670 54.804 54.000 0.224 0.000 0.847 276 D CB -0.264 40.673 40.800 0.229 0.000 0.942 276 D HN 0.387 nan 8.370 nan 0.000 0.467 277 Y N 0.371 120.600 120.300 -0.118 0.000 2.421 277 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 277 Y C 2.211 178.199 175.900 0.147 0.000 1.136 277 Y CA -0.039 58.040 58.100 -0.035 0.000 1.255 277 Y CB -0.530 37.855 38.460 -0.126 0.000 0.991 277 Y HN 0.047 nan 8.280 nan 0.000 0.552 278 I N -0.610 120.107 120.570 0.244 0.000 3.578 278 I HA -0.061 4.109 4.170 -0.000 0.000 0.295 278 I C 0.318 176.626 176.117 0.319 0.000 1.280 278 I CA 0.316 61.704 61.300 0.147 0.000 1.347 278 I CB -0.032 37.899 38.000 -0.116 0.000 1.051 278 I HN -0.081 nan 8.210 nan 0.000 0.460 279 D N 0.875 121.518 120.400 0.405 0.000 2.402 279 D HA -0.062 4.578 4.640 -0.000 0.000 0.235 279 D C 0.838 177.470 176.300 0.553 0.000 1.226 279 D CA -0.118 54.240 54.000 0.597 0.000 0.918 279 D CB 0.381 41.521 40.800 0.567 0.000 1.043 279 D HN 0.115 nan 8.370 nan 0.000 0.506 280 F N 3.618 123.822 119.950 0.424 0.000 2.259 280 F HA 0.201 4.728 4.527 -0.000 0.000 0.298 280 F C 1.156 177.128 175.800 0.287 0.000 1.088 280 F CA 1.489 59.690 58.000 0.336 0.000 1.358 280 F CB 0.059 39.270 39.000 0.352 0.000 1.040 280 F HN 0.501 nan 8.300 nan 0.000 0.505 281 G N -0.811 108.076 108.800 0.145 0.000 2.361 281 G HA2 0.117 4.077 3.960 -0.000 0.000 0.331 281 G HA3 0.117 4.077 3.960 -0.000 0.000 0.331 281 G C -3.135 171.782 174.900 0.028 0.000 1.324 281 G CA -0.961 44.126 45.100 -0.021 0.000 0.984 281 G HN -0.078 nan 8.290 nan 0.000 0.586 282 P HA 0.277 nan 4.420 nan 0.000 0.269 282 P C 1.577 178.876 177.300 -0.001 0.000 1.209 282 P CA -0.200 62.880 63.100 -0.032 0.000 0.776 282 P CB 0.381 32.052 31.700 -0.048 0.000 0.876 283 I N -0.123 120.449 120.570 0.003 0.000 2.361 283 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 283 I C 0.529 176.633 176.117 -0.021 0.000 1.133 283 I CA 1.099 62.402 61.300 0.005 0.000 1.413 283 I CB -0.410 37.593 38.000 0.004 0.000 1.073 283 I HN 0.280 nan 8.210 nan 0.000 0.424 284 S N -0.541 115.142 115.700 -0.027 0.000 2.607 284 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 284 S C -0.137 174.442 174.600 -0.035 0.000 1.148 284 S CA -0.756 57.426 58.200 -0.031 0.000 0.833 284 S CB 1.340 64.523 63.200 -0.028 0.000 1.130 284 S HN 0.135 nan 8.310 nan 0.000 0.470 285 T N 1.816 116.348 114.554 -0.036 0.000 2.871 285 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 285 T C 1.538 176.218 174.700 -0.033 0.000 0.998 285 T CA 1.370 63.447 62.100 -0.038 0.000 1.162 285 T CB -0.194 68.652 68.868 -0.037 0.000 0.947 285 T HN 1.913 nan 8.240 nan 0.000 0.536 286 G N 2.883 111.663 108.800 -0.033 0.000 2.179 286 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 286 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 286 G C 0.491 175.374 174.900 -0.027 0.000 0.977 286 G CA 0.283 45.366 45.100 -0.028 0.000 0.641 286 G HN 0.936 nan 8.290 nan 0.000 0.533 287 S N 0.232 115.913 115.700 -0.032 0.000 2.579 287 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 287 S C 1.863 176.439 174.600 -0.040 0.000 1.345 287 S CA 0.855 59.035 58.200 -0.034 0.000 1.031 287 S CB 0.808 63.986 63.200 -0.037 0.000 0.892 287 S HN 1.279 nan 8.310 nan 0.000 0.529 288 S N 2.205 117.882 115.700 -0.038 0.000 2.527 288 S HA 0.152 4.622 4.470 -0.000 0.000 0.222 288 S C 0.471 175.024 174.600 -0.078 0.000 0.985 288 S CA -0.307 57.868 58.200 -0.042 0.000 0.921 288 S CB 0.002 63.187 63.200 -0.024 0.000 0.772 288 S HN 0.427 nan 8.310 nan 0.000 0.529 289 S N 0.825 116.469 115.700 -0.094 0.000 2.489 289 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 289 S C -0.408 174.077 174.600 -0.192 0.000 1.151 289 S CA -0.644 57.467 58.200 -0.149 0.000 1.082 289 S CB 1.106 64.255 63.200 -0.085 0.000 1.019 289 S HN 0.446 nan 8.310 nan 0.000 0.492 290 c N 2.761 121.115 118.600 -0.411 0.000 2.529 290 c HA 0.616 5.186 4.570 -0.000 0.000 0.329 290 c C -0.238 173.723 174.090 -0.215 0.000 1.194 290 c CA -0.858 55.235 56.329 -0.393 0.000 1.779 290 c CB 0.612 42.702 42.510 -0.699 0.000 2.322 290 c HN 0.873 nan 8.230 nan 0.000 0.500 291 F N 1.740 121.697 119.950 0.013 0.000 2.394 291 F HA 0.554 5.081 4.527 -0.000 0.000 0.340 291 F C 0.836 176.903 175.800 0.444 0.000 1.105 291 F CA -0.001 58.109 58.000 0.183 0.000 1.124 291 F CB 0.751 39.903 39.000 0.252 0.000 1.145 291 F HN 0.706 nan 8.300 nan 0.000 0.505 292 G N 2.677 111.381 108.800 -0.159 0.000 2.483 292 G HA2 0.368 4.328 3.960 -0.000 0.000 0.248 292 G HA3 0.368 4.328 3.960 -0.000 0.000 0.248 292 G C 0.789 175.720 174.900 0.052 0.000 1.248 292 G CA -0.183 45.002 45.100 0.141 0.000 0.838 292 G HN 1.039 nan 8.290 nan 0.000 0.566 293 G N 0.430 109.384 108.800 0.257 0.000 2.880 293 G HA2 0.194 4.154 3.960 -0.000 0.000 0.209 293 G HA3 0.194 4.154 3.960 -0.000 0.000 0.209 293 G C 0.523 175.318 174.900 -0.176 0.000 1.157 293 G CA -0.096 45.043 45.100 0.064 0.000 0.779 293 G HN 0.524 nan 8.290 nan 0.000 0.539 294 I N 1.038 121.513 120.570 -0.158 0.000 2.389 294 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 294 I C -0.862 175.193 176.117 -0.104 0.000 0.999 294 I CA -0.611 60.474 61.300 -0.359 0.000 1.129 294 I CB 1.838 39.382 38.000 -0.759 0.000 1.288 294 I HN -0.048 nan 8.210 nan 0.000 0.444 295 Q N 3.370 123.015 119.800 -0.259 0.000 2.456 295 Q HA 0.371 4.711 4.340 -0.000 0.000 0.283 295 Q C -0.663 175.362 176.000 0.042 0.000 1.084 295 Q CA -0.768 55.004 55.803 -0.052 0.000 0.801 295 Q CB 2.444 31.115 28.738 -0.111 0.000 1.434 295 Q HN 0.598 nan 8.270 nan 0.000 0.419 296 S N 0.258 116.066 115.700 0.181 0.000 2.549 296 S HA 0.046 4.516 4.470 -0.000 0.000 0.283 296 S C 0.956 175.668 174.600 0.187 0.000 1.320 296 S CA 0.341 58.629 58.200 0.148 0.000 1.058 296 S CB 0.329 63.625 63.200 0.160 0.000 0.882 296 S HN 0.622 nan 8.310 nan 0.000 0.498 297 S N 4.012 119.770 115.700 0.096 0.000 2.593 297 S HA 0.170 4.640 4.470 -0.000 0.000 0.217 297 S C 1.752 176.351 174.600 -0.002 0.000 0.966 297 S CA 0.214 58.439 58.200 0.042 0.000 0.914 297 S CB -0.257 62.936 63.200 -0.013 0.000 0.776 297 S HN 0.854 nan 8.310 nan 0.000 0.523 298 A N 2.112 124.944 122.820 0.021 0.000 1.908 298 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 298 A C 2.290 179.871 177.584 -0.004 0.000 1.181 298 A CA 1.551 53.593 52.037 0.008 0.000 0.627 298 A CB -1.631 17.382 19.000 0.022 0.000 0.818 298 A HN 0.655 nan 8.150 nan 0.000 0.445 299 G N -0.544 108.253 108.800 -0.005 0.000 2.443 299 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.219 299 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.219 299 G C 1.415 176.287 174.900 -0.047 0.000 1.131 299 G CA 1.066 46.154 45.100 -0.019 0.000 0.775 299 G HN 0.511 nan 8.290 nan 0.000 0.547 300 I N -0.233 120.286 120.570 -0.086 0.000 2.867 300 I HA 0.198 4.368 4.170 -0.000 0.000 0.265 300 I C 2.203 178.284 176.117 -0.060 0.000 1.162 300 I CA 0.767 62.001 61.300 -0.110 0.000 1.471 300 I CB 0.177 38.043 38.000 -0.223 0.000 1.123 300 I HN 0.294 nan 8.210 nan 0.000 0.440 301 G N 1.969 110.742 108.800 -0.045 0.000 2.176 301 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 301 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 301 G C 0.122 175.013 174.900 -0.015 0.000 0.979 301 G CA 0.227 45.317 45.100 -0.018 0.000 0.641 301 G HN 0.375 nan 8.290 nan 0.000 0.530 302 I N 0.294 120.839 120.570 -0.042 0.000 2.656 302 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 302 I C -0.738 175.336 176.117 -0.072 0.000 1.144 302 I CA -1.204 60.069 61.300 -0.044 0.000 1.038 302 I CB 1.429 39.397 38.000 -0.053 0.000 1.244 302 I HN 0.115 nan 8.210 nan 0.000 0.420 303 N N 7.372 126.028 118.700 -0.074 0.000 2.520 303 N HA 0.479 5.219 4.740 -0.000 0.000 0.273 303 N C -1.207 174.235 175.510 -0.113 0.000 1.155 303 N CA -0.053 52.919 53.050 -0.130 0.000 0.967 303 N CB 0.990 39.367 38.487 -0.184 0.000 1.092 303 N HN 0.366 nan 8.380 nan 0.000 0.457 304 I N 2.434 122.922 120.570 -0.136 0.000 2.439 304 I HA 0.220 4.390 4.170 -0.000 0.000 0.283 304 I C -0.904 175.144 176.117 -0.116 0.000 1.023 304 I CA -0.576 60.717 61.300 -0.013 0.000 1.100 304 I CB 1.058 39.109 38.000 0.084 0.000 1.238 304 I HN 0.411 nan 8.210 nan 0.000 0.445 305 F N 5.057 125.058 119.950 0.084 0.000 2.515 305 F HA 0.364 4.891 4.527 -0.000 0.000 0.353 305 F C 1.316 177.199 175.800 0.139 0.000 1.213 305 F CA -0.162 57.880 58.000 0.070 0.000 1.194 305 F CB 0.352 39.450 39.000 0.163 0.000 1.488 305 F HN 0.492 nan 8.300 nan 0.000 0.619 306 G N 1.104 110.013 108.800 0.182 0.000 2.509 306 G HA2 0.035 3.995 3.960 -0.000 0.000 0.269 306 G HA3 0.035 3.995 3.960 -0.000 0.000 0.269 306 G C 0.647 175.658 174.900 0.185 0.000 1.416 306 G CA -0.415 44.800 45.100 0.192 0.000 1.052 306 G HN 0.355 nan 8.290 nan 0.000 0.542 307 D N -0.992 119.518 120.400 0.184 0.000 2.178 307 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 307 D C 2.708 179.127 176.300 0.198 0.000 0.980 307 D CA 0.585 54.700 54.000 0.192 0.000 0.842 307 D CB -0.307 40.671 40.800 0.297 0.000 0.948 307 D HN 0.054 nan 8.370 nan 0.000 0.472 308 V N 1.458 121.477 119.914 0.174 0.000 2.324 308 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 308 V C 2.488 178.729 176.094 0.244 0.000 1.060 308 V CA 2.065 64.479 62.300 0.190 0.000 1.042 308 V CB -0.711 31.166 31.823 0.089 0.000 0.650 308 V HN 0.227 nan 8.190 nan 0.000 0.450 309 A N -0.596 122.351 122.820 0.212 0.000 1.874 309 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 309 A C 2.144 179.969 177.584 0.402 0.000 1.189 309 A CA 1.302 53.541 52.037 0.338 0.000 0.615 309 A CB -0.439 18.723 19.000 0.270 0.000 0.830 309 A HN 0.476 nan 8.150 nan 0.000 0.443 310 L N 0.211 121.622 121.223 0.314 0.000 2.141 310 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 310 L C 2.473 179.450 176.870 0.178 0.000 1.094 310 L CA 1.758 56.756 54.840 0.263 0.000 0.763 310 L CB -0.511 41.650 42.059 0.170 0.000 0.908 310 L HN 0.600 nan 8.230 nan 0.000 0.437 311 K N 0.710 121.213 120.400 0.171 0.000 2.439 311 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 311 K C 1.665 178.453 176.600 0.313 0.000 1.041 311 K CA 1.013 57.385 56.287 0.141 0.000 0.970 311 K CB -0.083 32.472 32.500 0.091 0.000 0.773 311 K HN 0.171 nan 8.250 nan 0.000 0.479 312 A N 0.858 123.904 122.820 0.377 0.000 2.238 312 A HA 0.401 4.721 4.320 -0.000 0.000 0.208 312 A C 0.764 178.458 177.584 0.182 0.000 1.177 312 A CA 0.324 52.536 52.037 0.291 0.000 0.804 312 A CB -0.092 19.008 19.000 0.166 0.000 0.823 312 A HN 0.484 nan 8.150 nan 0.000 0.482 313 A N -1.352 121.587 122.820 0.198 0.000 2.527 313 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 313 A C -1.100 176.555 177.584 0.118 0.000 1.117 313 A CA -0.588 51.549 52.037 0.167 0.000 0.723 313 A CB 0.645 19.818 19.000 0.288 0.000 1.313 313 A HN 0.520 nan 8.150 nan 0.000 0.411 314 F N 1.698 121.600 119.950 -0.080 0.000 2.405 314 F HA 0.593 5.120 4.527 -0.000 0.000 0.355 314 F C -0.656 174.929 175.800 -0.358 0.000 1.121 314 F CA -0.289 57.602 58.000 -0.181 0.000 1.112 314 F CB 1.181 40.098 39.000 -0.138 0.000 1.126 314 F HN 0.285 nan 8.300 nan 0.000 0.481 315 V N 7.005 126.405 119.914 -0.855 0.000 2.448 315 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 315 V C -0.688 174.730 176.094 -1.126 0.000 1.025 315 V CA -0.915 60.772 62.300 -1.022 0.000 0.859 315 V CB 1.500 32.776 31.823 -0.912 0.000 0.988 315 V HN 0.546 nan 8.190 nan 0.000 0.431 316 V N 5.214 124.453 119.914 -1.125 0.000 2.347 316 V HA 0.460 4.580 4.120 -0.000 0.000 0.280 316 V C -0.663 174.813 176.094 -1.029 0.000 1.021 316 V CA -0.353 61.435 62.300 -0.853 0.000 0.847 316 V CB 1.190 32.732 31.823 -0.470 0.000 0.990 316 V HN 0.692 nan 8.190 nan 0.000 0.444 317 F N 3.666 122.942 119.950 -1.122 0.000 2.303 317 F HA 0.375 4.902 4.527 -0.000 0.000 0.368 317 F C 0.634 176.016 175.800 -0.697 0.000 1.105 317 F CA -0.572 56.552 58.000 -1.461 0.000 1.153 317 F CB 0.588 37.918 39.000 -2.782 0.000 1.362 317 F HN 0.488 nan 8.300 nan 0.000 0.511 318 N N 2.104 120.792 118.700 -0.020 0.000 2.415 318 N HA 0.231 4.971 4.740 -0.000 0.000 0.246 318 N C 0.666 176.506 175.510 0.550 0.000 1.078 318 N CA -0.187 53.004 53.050 0.235 0.000 0.942 318 N CB 1.214 39.783 38.487 0.137 0.000 1.140 318 N HN 0.639 nan 8.380 nan 0.000 0.501 319 G N 2.133 111.333 108.800 0.667 0.000 3.518 319 G HA2 0.389 4.349 3.960 -0.000 0.000 0.273 319 G HA3 0.389 4.349 3.960 -0.000 0.000 0.273 319 G C 0.515 175.593 174.900 0.297 0.000 1.199 319 G CA -0.029 45.465 45.100 0.658 0.000 0.899 319 G HN 0.794 nan 8.290 nan 0.000 0.533 320 A N -0.283 122.675 122.820 0.229 0.000 2.455 320 A HA 0.389 4.709 4.320 -0.000 0.000 0.244 320 A C 1.877 179.525 177.584 0.107 0.000 1.099 320 A CA 0.758 52.868 52.037 0.121 0.000 0.786 320 A CB 0.083 19.132 19.000 0.081 0.000 1.051 320 A HN 0.217 nan 8.150 nan 0.000 0.508 321 T N 0.321 114.909 114.554 0.057 0.000 2.759 321 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 321 T C 0.822 175.539 174.700 0.029 0.000 1.042 321 T CA 2.015 64.137 62.100 0.037 0.000 1.140 321 T CB -0.309 68.568 68.868 0.016 0.000 0.864 321 T HN 0.658 nan 8.240 nan 0.000 0.455 322 T N 4.370 118.943 114.554 0.032 0.000 2.781 322 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 322 T C -2.406 172.335 174.700 0.069 0.000 1.001 322 T CA -1.331 60.784 62.100 0.025 0.000 0.950 322 T CB 1.433 70.310 68.868 0.015 0.000 0.955 322 T HN 0.161 nan 8.240 nan 0.000 0.471 323 P HA 0.352 nan 4.420 nan 0.000 0.277 323 P C -0.403 177.031 177.300 0.224 0.000 1.240 323 P CA -0.326 62.908 63.100 0.224 0.000 0.798 323 P CB 0.940 32.780 31.700 0.234 0.000 0.979 324 T N -0.992 113.746 114.554 0.306 0.000 2.865 324 T HA 0.623 4.973 4.350 -0.000 0.000 0.294 324 T C -1.112 173.754 174.700 0.277 0.000 1.119 324 T CA -0.838 61.418 62.100 0.260 0.000 1.007 324 T CB 1.241 70.207 68.868 0.163 0.000 1.225 324 T HN 0.265 nan 8.240 nan 0.000 0.515 325 L N 0.939 122.231 121.223 0.116 0.000 2.362 325 L HA 0.830 5.170 4.340 -0.000 0.000 0.275 325 L C 0.041 176.686 176.870 -0.375 0.000 0.998 325 L CA -0.091 54.575 54.840 -0.290 0.000 0.820 325 L CB 1.501 43.309 42.059 -0.419 0.000 1.270 325 L HN 1.154 nan 8.230 nan 0.000 0.415 326 G N 3.324 111.697 108.800 -0.711 0.000 2.416 326 G HA2 0.643 4.603 3.960 -0.000 0.000 0.329 326 G HA3 0.643 4.603 3.960 -0.000 0.000 0.329 326 G C -1.626 172.665 174.900 -1.015 0.000 1.173 326 G CA -0.300 44.219 45.100 -0.969 0.000 0.929 326 G HN 0.351 nan 8.290 nan 0.000 0.475 327 F N 0.521 120.095 119.950 -0.627 0.000 2.540 327 F HA 0.727 5.254 4.527 -0.000 0.000 0.317 327 F C 0.427 175.996 175.800 -0.384 0.000 1.104 327 F CA -0.653 57.072 58.000 -0.459 0.000 0.913 327 F CB 2.757 41.538 39.000 -0.365 0.000 1.170 327 F HN 0.686 nan 8.300 nan 0.000 0.450 328 A N 1.474 124.225 122.820 -0.116 0.000 2.454 328 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 328 A C -0.596 176.989 177.584 0.001 0.000 1.079 328 A CA -0.717 51.249 52.037 -0.118 0.000 0.731 328 A CB 1.138 19.944 19.000 -0.323 0.000 1.299 328 A HN 0.627 nan 8.150 nan 0.000 0.413 329 S N 0.534 116.227 115.700 -0.011 0.000 2.589 329 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 329 S C 0.259 174.899 174.600 0.067 0.000 1.342 329 S CA 0.052 58.254 58.200 0.005 0.000 1.005 329 S CB 0.375 63.554 63.200 -0.035 0.000 0.909 329 S HN 0.791 nan 8.310 nan 0.000 0.555 330 K N 0.000 120.436 120.400 0.060 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.331 56.287 0.073 0.000 0.838 330 K CB 0.000 32.577 32.500 0.129 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543