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 1yrq_1_F DATA FIRST_RESID 5 DATA SEQUENCE HRPSVVWLHN AECTGCTEAA IRTIKPYIDA LILDTISLDY QETIMAAAGE DATA SEQUENCE AAEAALHQAL EGKDGYYLVV EGGLPTIDGG QWGMVAGHPM IETTKKAAAK DATA SEQUENCE AKGIICIGTC SAYGGVQKAK PNPSQAKGVS EALGVKTINI PGCPPNPINF DATA SEQUENCE VGAVVHVLTK GIPDLDSNGR PKLFYGELVH DNCPRLPHFE ASEFAPSFDS DATA SEQUENCE EEAKKGFCLY ELGCKGPVTY NNCPKVLFNQ VNWPVQAGHP CLGCSEPDFW DATA SEQUENCE DTMTPFYEQG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.357 175.328 0.048 0.000 0.993 5 H CA 0.000 56.073 56.048 0.041 0.000 1.023 5 H CB 0.000 29.788 29.762 0.044 0.000 1.292 6 R N 2.422 122.956 120.500 0.056 0.000 2.349 6 R HA 0.453 4.793 4.340 -0.000 0.000 0.299 6 R C -2.527 173.825 176.300 0.087 0.000 1.027 6 R CA -1.456 54.681 56.100 0.063 0.000 0.958 6 R CB 1.304 31.641 30.300 0.061 0.000 1.047 6 R HN 0.480 nan 8.270 nan 0.000 0.468 7 P HA -0.041 nan 4.420 nan 0.000 0.267 7 P C -0.627 176.784 177.300 0.184 0.000 1.205 7 P CA 0.029 63.223 63.100 0.156 0.000 0.765 7 P CB 0.965 32.751 31.700 0.144 0.000 0.828 8 S N 2.687 118.521 115.700 0.223 0.000 2.545 8 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 8 S C -0.378 174.412 174.600 0.315 0.000 1.299 8 S CA -0.493 57.844 58.200 0.229 0.000 1.048 8 S CB -0.014 63.307 63.200 0.201 0.000 0.938 8 S HN 0.155 nan 8.310 nan 0.000 0.496 9 V N 5.760 125.843 119.914 0.280 0.000 2.487 9 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 9 V C -0.449 175.829 176.094 0.306 0.000 1.028 9 V CA -0.737 61.755 62.300 0.321 0.000 0.860 9 V CB 1.791 33.790 31.823 0.293 0.000 0.991 9 V HN 0.773 nan 8.190 nan 0.000 0.427 10 V N 4.302 124.400 119.914 0.307 0.000 2.398 10 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 10 V C -0.812 175.493 176.094 0.351 0.000 1.026 10 V CA -0.552 61.904 62.300 0.260 0.000 0.868 10 V CB 1.884 33.719 31.823 0.021 0.000 0.982 10 V HN 0.881 nan 8.190 nan 0.000 0.443 11 W N 6.845 128.275 121.300 0.218 0.000 2.538 11 W HA 0.659 5.318 4.660 -0.000 0.000 0.322 11 W C -1.665 174.951 176.519 0.161 0.000 1.028 11 W CA -1.170 56.258 57.345 0.138 0.000 1.228 11 W CB 1.559 31.067 29.460 0.079 0.000 1.356 11 W HN 0.399 nan 8.180 nan 0.000 0.452 12 L N 5.545 126.992 121.223 0.375 0.000 2.325 12 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 12 L C -0.636 176.378 176.870 0.240 0.000 1.023 12 L CA -1.025 54.020 54.840 0.342 0.000 0.811 12 L CB 1.814 43.993 42.059 0.200 0.000 1.249 12 L HN 0.313 nan 8.230 nan 0.000 0.431 13 H N 1.349 120.606 119.070 0.312 0.000 2.551 13 H HA 0.383 4.939 4.556 -0.000 0.000 0.321 13 H C -0.530 174.899 175.328 0.167 0.000 1.028 13 H CA -0.330 55.858 56.048 0.234 0.000 1.215 13 H CB 1.258 31.121 29.762 0.168 0.000 1.414 13 H HN 0.572 nan 8.280 nan 0.000 0.480 14 N N 1.184 120.023 118.700 0.232 0.000 2.104 14 N HA 0.455 5.195 4.740 -0.000 0.000 0.225 14 N C -0.259 175.339 175.510 0.148 0.000 1.309 14 N CA -0.623 52.527 53.050 0.166 0.000 0.944 14 N CB 0.447 39.005 38.487 0.119 0.000 1.225 14 N HN 0.498 nan 8.380 nan 0.000 0.350 15 A N 0.904 123.794 122.820 0.117 0.000 2.666 15 A HA 0.376 4.696 4.320 -0.000 0.000 0.312 15 A C -0.963 176.683 177.584 0.104 0.000 1.471 15 A CA 0.105 52.203 52.037 0.102 0.000 1.134 15 A CB -0.870 18.180 19.000 0.084 0.000 1.129 15 A HN 0.546 nan 8.150 nan 0.000 0.539 16 E N 0.136 120.405 120.200 0.115 0.000 2.449 16 E HA 0.443 4.792 4.350 -0.000 0.000 0.278 16 E C 0.132 176.797 176.600 0.108 0.000 0.992 16 E CA -0.248 56.230 56.400 0.130 0.000 0.807 16 E CB 0.355 30.169 29.700 0.191 0.000 1.350 16 E HN 0.543 nan 8.360 nan 0.000 0.462 17 C N -1.173 118.191 119.300 0.107 0.000 2.926 17 C HA 0.409 4.869 4.460 -0.000 0.000 0.272 17 C C 0.718 175.756 174.990 0.080 0.000 1.249 17 C CA 0.599 59.664 59.018 0.079 0.000 1.691 17 C CB -1.186 26.598 27.740 0.073 0.000 1.983 17 C HN 0.830 nan 8.230 nan 0.000 0.615 18 T N -0.207 114.423 114.554 0.127 0.000 5.979 18 T HA -0.164 4.186 4.350 -0.000 0.000 0.273 18 T C 1.142 175.901 174.700 0.100 0.000 2.195 18 T CA 1.335 63.511 62.100 0.126 0.000 3.693 18 T CB -2.072 66.814 68.868 0.031 0.000 0.944 18 T HN 0.876 nan 8.240 nan 0.000 1.117 19 G N -0.399 108.460 108.800 0.097 0.000 2.448 19 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 19 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 19 G C 1.680 176.631 174.900 0.086 0.000 1.135 19 G CA 1.276 46.423 45.100 0.079 0.000 0.784 19 G HN 0.694 nan 8.290 nan 0.000 0.543 20 C N 0.260 119.628 119.300 0.113 0.000 2.466 20 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 20 C C 3.188 178.249 174.990 0.119 0.000 1.288 20 C CA 1.400 60.476 59.018 0.098 0.000 1.722 20 C CB -0.883 26.913 27.740 0.092 0.000 2.017 20 C HN 0.423 nan 8.230 nan 0.000 0.488 21 T N 0.856 115.512 114.554 0.169 0.000 2.635 21 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 21 T C 1.745 176.438 174.700 -0.011 0.000 1.040 21 T CA 1.530 63.651 62.100 0.035 0.000 1.156 21 T CB -0.317 68.553 68.868 0.003 0.000 0.863 21 T HN 0.580 nan 8.240 nan 0.000 0.430 22 E N 0.993 121.202 120.200 0.016 0.000 2.085 22 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 22 E C 2.562 179.181 176.600 0.032 0.000 0.994 22 E CA 1.218 57.626 56.400 0.013 0.000 0.801 22 E CB -0.421 29.290 29.700 0.019 0.000 0.743 22 E HN 0.524 nan 8.360 nan 0.000 0.453 23 A N 1.660 124.508 122.820 0.048 0.000 1.877 23 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 23 A C 2.471 180.093 177.584 0.063 0.000 1.186 23 A CA 2.081 54.158 52.037 0.067 0.000 0.620 23 A CB -0.629 18.419 19.000 0.081 0.000 0.822 23 A HN 0.281 nan 8.150 nan 0.000 0.443 24 A N 0.662 123.507 122.820 0.041 0.000 1.940 24 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 24 A C 2.011 179.655 177.584 0.099 0.000 1.176 24 A CA 1.531 53.622 52.037 0.090 0.000 0.631 24 A CB -0.850 18.213 19.000 0.104 0.000 0.814 24 A HN 1.074 nan 8.150 nan 0.000 0.446 25 I N -4.071 116.529 120.570 0.050 0.000 3.444 25 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 25 I C 1.156 177.309 176.117 0.059 0.000 1.302 25 I CA 0.379 61.708 61.300 0.049 0.000 1.368 25 I CB -0.114 37.896 38.000 0.017 0.000 1.048 25 I HN 0.018 nan 8.210 nan 0.000 0.487 26 R N 1.156 121.687 120.500 0.053 0.000 2.317 26 R HA 0.166 4.505 4.340 -0.000 0.000 0.208 26 R C 0.895 177.186 176.300 -0.016 0.000 0.914 26 R CA 0.098 56.222 56.100 0.040 0.000 1.060 26 R CB -0.725 29.610 30.300 0.058 0.000 1.015 26 R HN 0.367 nan 8.270 nan 0.000 0.498 27 T N 1.278 115.822 114.554 -0.017 0.000 2.946 27 T HA 0.135 4.485 4.350 -0.000 0.000 0.311 27 T C 1.369 175.877 174.700 -0.319 0.000 1.063 27 T CA 0.029 62.072 62.100 -0.095 0.000 1.139 27 T CB 0.441 69.301 68.868 -0.014 0.000 0.994 27 T HN 0.401 nan 8.240 nan 0.000 0.547 28 I N 0.867 121.167 120.570 -0.451 0.000 4.338 28 I HA 0.528 4.698 4.170 -0.000 0.000 0.329 28 I C 0.467 176.265 176.117 -0.531 0.000 1.378 28 I CA -0.416 60.301 61.300 -0.971 0.000 1.170 28 I CB 0.308 37.835 38.000 -0.787 0.000 1.206 28 I HN 0.411 nan 8.210 nan 0.000 0.432 29 K N 4.114 124.362 120.400 -0.252 0.000 2.687 29 K HA 0.490 4.810 4.320 -0.000 0.000 0.197 29 K C -2.688 173.879 176.600 -0.055 0.000 1.049 29 K CA -1.406 54.814 56.287 -0.111 0.000 1.030 29 K CB 1.165 33.617 32.500 -0.081 0.000 1.261 29 K HN 0.126 nan 8.250 nan 0.000 0.565 30 P HA 0.237 nan 4.420 nan 0.000 0.301 30 P C -0.575 176.717 177.300 -0.014 0.000 1.309 30 P CA -0.533 62.572 63.100 0.009 0.000 0.782 30 P CB 0.741 32.482 31.700 0.069 0.000 1.282 31 Y N -0.702 119.615 120.300 0.029 0.000 2.330 31 Y HA 0.009 4.559 4.550 -0.000 0.000 0.341 31 Y C 2.129 178.053 175.900 0.041 0.000 1.278 31 Y CA 0.078 58.197 58.100 0.033 0.000 1.453 31 Y CB 0.091 38.565 38.460 0.024 0.000 1.342 31 Y HN 0.180 nan 8.280 nan 0.000 0.590 32 I N 1.501 122.197 120.570 0.210 0.000 2.264 32 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 32 I C 1.987 178.175 176.117 0.118 0.000 1.111 32 I CA 1.883 63.266 61.300 0.138 0.000 1.382 32 I CB -0.522 37.543 38.000 0.109 0.000 1.060 32 I HN 0.831 nan 8.210 nan 0.000 0.418 33 D N 0.836 121.307 120.400 0.118 0.000 2.097 33 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 33 D C 2.066 178.411 176.300 0.075 0.000 0.984 33 D CA 1.446 55.490 54.000 0.074 0.000 0.826 33 D CB -0.991 39.836 40.800 0.045 0.000 0.973 33 D HN 0.386 nan 8.370 nan 0.000 0.460 34 A N 0.777 123.655 122.820 0.096 0.000 1.908 34 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 34 A C 2.331 179.961 177.584 0.077 0.000 1.181 34 A CA 1.730 53.817 52.037 0.084 0.000 0.627 34 A CB -0.983 18.080 19.000 0.105 0.000 0.818 34 A HN 0.309 nan 8.150 nan 0.000 0.445 35 L N 0.339 121.616 121.223 0.089 0.000 2.046 35 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 35 L C 2.223 179.141 176.870 0.080 0.000 1.077 35 L CA 2.354 57.243 54.840 0.081 0.000 0.747 35 L CB -0.370 41.748 42.059 0.099 0.000 0.896 35 L HN 0.595 nan 8.230 nan 0.000 0.432 36 I N -4.099 116.520 120.570 0.082 0.000 3.419 36 I HA -0.008 4.162 4.170 -0.000 0.000 0.286 36 I C 1.592 177.746 176.117 0.062 0.000 1.268 36 I CA 0.750 62.097 61.300 0.078 0.000 1.414 36 I CB -0.156 37.889 38.000 0.075 0.000 1.074 36 I HN 0.161 nan 8.210 nan 0.000 0.457 37 L N 0.447 121.703 121.223 0.054 0.000 2.408 37 L HA 0.199 4.539 4.340 -0.000 0.000 0.215 37 L C 1.417 178.312 176.870 0.041 0.000 1.081 37 L CA 0.381 55.248 54.840 0.044 0.000 0.840 37 L CB -0.205 41.876 42.059 0.036 0.000 1.002 37 L HN 0.164 nan 8.230 nan 0.000 0.468 38 D N -1.637 118.789 120.400 0.044 0.000 2.470 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 38 D C 1.815 178.136 176.300 0.035 0.000 1.054 38 D CA 0.873 54.895 54.000 0.037 0.000 0.896 38 D CB 0.480 41.301 40.800 0.035 0.000 1.118 38 D HN 0.076 nan 8.370 nan 0.000 0.497 39 T N 1.166 115.744 114.554 0.040 0.000 3.156 39 T HA 0.245 4.595 4.350 -0.000 0.000 0.236 39 T C 1.309 176.030 174.700 0.036 0.000 0.978 39 T CA 0.040 62.158 62.100 0.030 0.000 1.240 39 T CB 0.556 69.439 68.868 0.025 0.000 0.951 39 T HN 0.111 nan 8.240 nan 0.000 0.420 40 I N -0.896 119.706 120.570 0.053 0.000 3.076 40 I HA 0.775 4.945 4.170 -0.000 0.000 0.313 40 I C -0.589 175.581 176.117 0.089 0.000 1.053 40 I CA -1.020 60.324 61.300 0.072 0.000 1.048 40 I CB 1.992 40.045 38.000 0.088 0.000 1.264 40 I HN -0.016 nan 8.210 nan 0.000 0.498 41 S N 2.801 118.566 115.700 0.109 0.000 2.594 41 S HA 0.440 4.910 4.470 -0.000 0.000 0.322 41 S C -0.754 173.930 174.600 0.140 0.000 1.085 41 S CA -0.610 57.656 58.200 0.110 0.000 1.116 41 S CB 0.629 63.891 63.200 0.103 0.000 0.979 41 S HN 0.521 nan 8.310 nan 0.000 0.465 42 L N 5.486 126.790 121.223 0.135 0.000 2.334 42 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 42 L C 0.327 177.286 176.870 0.148 0.000 1.108 42 L CA 0.449 55.388 54.840 0.165 0.000 0.875 42 L CB 0.306 42.451 42.059 0.143 0.000 1.246 42 L HN 0.605 nan 8.230 nan 0.000 0.439 43 D N 3.744 124.252 120.400 0.179 0.000 2.350 43 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 43 D C -0.781 175.661 176.300 0.237 0.000 1.031 43 D CA 0.760 54.858 54.000 0.164 0.000 0.861 43 D CB 0.256 41.135 40.800 0.132 0.000 0.926 43 D HN 0.470 nan 8.370 nan 0.000 0.520 44 Y N 0.430 120.786 120.300 0.093 0.000 2.409 44 Y HA 0.279 4.829 4.550 -0.000 0.000 0.321 44 Y C -1.784 174.191 175.900 0.125 0.000 1.209 44 Y CA -0.621 57.533 58.100 0.089 0.000 1.086 44 Y CB 1.340 39.845 38.460 0.076 0.000 1.320 44 Y HN -0.355 nan 8.280 nan 0.000 0.440 45 Q N 5.274 124.853 119.800 -0.369 0.000 2.842 45 Q HA 0.139 4.479 4.340 -0.000 0.000 0.215 45 Q C -0.446 175.339 176.000 -0.359 0.000 0.764 45 Q CA -0.098 55.547 55.803 -0.263 0.000 0.994 45 Q CB 1.473 30.079 28.738 -0.219 0.000 1.554 45 Q HN 1.087 nan 8.270 nan 0.000 0.475 46 E N 0.050 120.035 120.200 -0.359 0.000 2.209 46 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 46 E C 1.023 177.441 176.600 -0.303 0.000 0.993 46 E CA 1.964 58.157 56.400 -0.344 0.000 0.819 46 E CB 0.458 30.015 29.700 -0.237 0.000 0.745 46 E HN 0.541 nan 8.360 nan 0.000 0.477 47 T N 0.691 115.042 114.554 -0.338 0.000 2.821 47 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 47 T C 1.926 176.506 174.700 -0.200 0.000 1.046 47 T CA 1.364 63.289 62.100 -0.292 0.000 1.139 47 T CB -0.057 68.631 68.868 -0.300 0.000 0.871 47 T HN 0.363 nan 8.240 nan 0.000 0.454 48 I N -1.641 118.814 120.570 -0.191 0.000 4.456 48 I HA 0.396 4.566 4.170 -0.000 0.000 0.329 48 I C 0.714 176.761 176.117 -0.116 0.000 1.313 48 I CA -0.607 60.610 61.300 -0.139 0.000 1.205 48 I CB -0.189 37.734 38.000 -0.129 0.000 1.179 48 I HN 0.087 nan 8.210 nan 0.000 0.419 49 M N 1.368 120.883 119.600 -0.143 0.000 2.252 49 M HA 0.449 4.929 4.480 -0.000 0.000 0.333 49 M C 1.149 177.402 176.300 -0.079 0.000 1.111 49 M CA 0.775 56.009 55.300 -0.109 0.000 1.140 49 M CB 1.041 33.551 32.600 -0.150 0.000 1.538 49 M HN 0.091 nan 8.290 nan 0.000 0.448 50 A N 3.084 125.877 122.820 -0.045 0.000 1.898 50 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 50 A C 1.330 178.901 177.584 -0.022 0.000 1.183 50 A CA 1.007 53.026 52.037 -0.030 0.000 0.622 50 A CB -0.754 18.236 19.000 -0.016 0.000 0.824 50 A HN 1.026 nan 8.150 nan 0.000 0.444 51 A N -0.690 122.124 122.820 -0.010 0.000 2.366 51 A HA 0.609 4.929 4.320 -0.000 0.000 0.249 51 A C 0.299 177.883 177.584 -0.000 0.000 1.084 51 A CA 0.365 52.406 52.037 0.007 0.000 0.794 51 A CB 0.021 19.042 19.000 0.035 0.000 1.034 51 A HN 1.570 nan 8.150 nan 0.000 0.491 52 A N -0.147 122.680 122.820 0.011 0.000 2.556 52 A HA 0.855 5.175 4.320 -0.000 0.000 0.294 52 A C 0.735 178.336 177.584 0.030 0.000 1.091 52 A CA 0.321 52.365 52.037 0.011 0.000 0.704 52 A CB 0.578 19.575 19.000 -0.005 0.000 1.300 52 A HN 2.852 nan 8.150 nan 0.000 0.406 53 G N 0.510 109.331 108.800 0.036 0.000 2.583 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 53 G C 0.735 175.668 174.900 0.055 0.000 1.203 53 G CA 0.898 46.021 45.100 0.038 0.000 0.987 53 G HN 0.943 nan 8.290 nan 0.000 0.554 54 E N 0.580 120.803 120.200 0.040 0.000 2.153 54 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 54 E C 2.961 179.591 176.600 0.050 0.000 0.988 54 E CA 1.279 57.703 56.400 0.042 0.000 0.811 54 E CB -0.255 29.459 29.700 0.024 0.000 0.746 54 E HN 0.685 nan 8.360 nan 0.000 0.466 55 A N 1.392 124.241 122.820 0.047 0.000 1.898 55 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 55 A C 2.373 180.009 177.584 0.086 0.000 1.181 55 A CA 1.501 53.570 52.037 0.054 0.000 0.620 55 A CB -0.529 18.494 19.000 0.039 0.000 0.819 55 A HN 0.293 nan 8.150 nan 0.000 0.442 56 A N -0.256 122.624 122.820 0.100 0.000 1.877 56 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 56 A C 2.022 179.756 177.584 0.250 0.000 1.186 56 A CA 1.879 54.021 52.037 0.176 0.000 0.620 56 A CB -0.659 18.429 19.000 0.148 0.000 0.822 56 A HN 0.651 nan 8.150 nan 0.000 0.443 57 E N -0.251 120.055 120.200 0.177 0.000 2.097 57 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 57 E C 2.081 178.736 176.600 0.093 0.000 1.000 57 E CA 1.227 57.708 56.400 0.135 0.000 0.804 57 E CB -0.259 29.508 29.700 0.112 0.000 0.740 57 E HN 0.557 nan 8.360 nan 0.000 0.454 58 A N 0.859 123.730 122.820 0.085 0.000 1.969 58 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 58 A C 2.350 179.993 177.584 0.098 0.000 1.169 58 A CA 1.513 53.592 52.037 0.071 0.000 0.635 58 A CB -0.632 18.396 19.000 0.046 0.000 0.810 58 A HN 0.411 nan 8.150 nan 0.000 0.445 59 A N -0.150 122.742 122.820 0.120 0.000 1.883 59 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 59 A C 2.138 179.782 177.584 0.100 0.000 1.186 59 A CA 1.799 53.919 52.037 0.139 0.000 0.624 59 A CB -0.669 18.454 19.000 0.205 0.000 0.822 59 A HN 0.757 nan 8.150 nan 0.000 0.444 60 L N -0.794 120.446 121.223 0.027 0.000 2.017 60 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 60 L C 2.428 179.200 176.870 -0.165 0.000 1.073 60 L CA 2.775 57.450 54.840 -0.274 0.000 0.745 60 L CB -0.811 40.824 42.059 -0.708 0.000 0.894 60 L HN 0.632 nan 8.230 nan 0.000 0.432 61 H N -0.602 118.383 119.070 -0.143 0.000 2.387 61 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 61 H C 2.123 177.400 175.328 -0.085 0.000 1.090 61 H CA 2.069 58.050 56.048 -0.113 0.000 1.332 61 H CB 0.134 29.856 29.762 -0.068 0.000 1.386 61 H HN 0.598 nan 8.280 nan 0.000 0.516 62 Q N 0.095 119.927 119.800 0.054 0.000 2.124 62 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 62 Q C 2.366 178.331 176.000 -0.059 0.000 0.977 62 Q CA 1.422 57.238 55.803 0.022 0.000 0.850 62 Q CB -0.053 28.721 28.738 0.060 0.000 0.901 62 Q HN 0.527 nan 8.270 nan 0.000 0.429 63 A N 0.674 123.441 122.820 -0.089 0.000 1.873 63 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 63 A C 2.018 179.438 177.584 -0.273 0.000 1.186 63 A CA 1.086 53.045 52.037 -0.130 0.000 0.616 63 A CB -0.673 18.256 19.000 -0.119 0.000 0.823 63 A HN 0.436 nan 8.150 nan 0.000 0.442 64 L N -0.440 120.543 121.223 -0.401 0.000 2.191 64 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 64 L C 2.000 178.746 176.870 -0.207 0.000 1.103 64 L CA 1.003 55.553 54.840 -0.483 0.000 0.769 64 L CB -0.474 41.327 42.059 -0.430 0.000 0.908 64 L HN 0.350 nan 8.230 nan 0.000 0.438 65 E N 0.475 120.537 120.200 -0.231 0.000 2.478 65 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 65 E C 1.130 177.707 176.600 -0.039 0.000 1.045 65 E CA 0.180 56.493 56.400 -0.145 0.000 0.868 65 E CB -0.063 29.517 29.700 -0.201 0.000 0.885 65 E HN 0.325 nan 8.360 nan 0.000 0.505 66 G N 2.646 111.437 108.800 -0.014 0.000 2.109 66 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.249 66 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.249 66 G C 0.932 175.857 174.900 0.042 0.000 1.126 66 G CA -0.130 44.989 45.100 0.030 0.000 0.923 66 G HN 0.042 nan 8.290 nan 0.000 0.439 67 K N 2.041 122.457 120.400 0.027 0.000 2.286 67 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 67 K C 0.847 177.459 176.600 0.021 0.000 1.045 67 K CA 1.178 57.477 56.287 0.020 0.000 0.935 67 K CB 0.236 32.746 32.500 0.016 0.000 0.737 67 K HN 0.507 nan 8.250 nan 0.000 0.460 68 D N 0.290 120.712 120.400 0.035 0.000 2.339 68 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 68 D C 0.937 177.248 176.300 0.018 0.000 1.050 68 D CA 0.539 54.558 54.000 0.031 0.000 0.856 68 D CB 0.420 41.248 40.800 0.047 0.000 0.922 68 D HN 0.286 nan 8.370 nan 0.000 0.518 69 G N 1.157 109.977 108.800 0.034 0.000 2.782 69 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 69 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 69 G C -0.744 174.200 174.900 0.073 0.000 1.372 69 G CA -0.236 44.849 45.100 -0.024 0.000 0.862 69 G HN 0.308 nan 8.290 nan 0.000 0.547 70 Y N -3.643 116.568 120.300 -0.149 0.000 2.624 70 Y HA 0.715 5.264 4.550 -0.000 0.000 0.334 70 Y C -0.965 174.804 175.900 -0.218 0.000 1.155 70 Y CA -2.129 55.924 58.100 -0.078 0.000 1.046 70 Y CB 0.531 38.990 38.460 -0.001 0.000 1.316 70 Y HN 0.788 nan 8.280 nan 0.000 0.457 71 Y N 2.057 122.431 120.300 0.123 0.000 2.334 71 Y HA 0.583 5.133 4.550 -0.000 0.000 0.328 71 Y C -0.525 175.501 175.900 0.210 0.000 1.130 71 Y CA -0.951 57.183 58.100 0.057 0.000 1.163 71 Y CB 1.725 40.202 38.460 0.028 0.000 1.207 71 Y HN 0.645 nan 8.280 nan 0.000 0.471 72 L N 3.627 125.005 121.223 0.258 0.000 2.287 72 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 72 L C -1.109 175.808 176.870 0.078 0.000 1.022 72 L CA -0.640 54.329 54.840 0.215 0.000 0.814 72 L CB 0.934 43.104 42.059 0.185 0.000 1.217 72 L HN 0.424 nan 8.230 nan 0.000 0.420 73 V N 6.052 125.959 119.914 -0.011 0.000 2.427 73 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 73 V C -0.283 175.602 176.094 -0.349 0.000 1.034 73 V CA -0.600 61.537 62.300 -0.273 0.000 0.893 73 V CB 1.761 33.204 31.823 -0.633 0.000 0.982 73 V HN 0.530 nan 8.190 nan 0.000 0.452 74 V N 4.425 124.166 119.914 -0.288 0.000 2.495 74 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 74 V C -0.232 175.733 176.094 -0.216 0.000 1.031 74 V CA -0.637 61.548 62.300 -0.191 0.000 0.871 74 V CB 1.818 33.598 31.823 -0.072 0.000 0.988 74 V HN 0.959 nan 8.190 nan 0.000 0.432 75 E N 2.938 123.064 120.200 -0.124 0.000 2.218 75 E HA 0.643 4.993 4.350 -0.000 0.000 0.263 75 E C -0.205 176.432 176.600 0.063 0.000 0.879 75 E CA 0.065 56.449 56.400 -0.027 0.000 0.762 75 E CB 1.795 31.548 29.700 0.089 0.000 1.166 75 E HN 1.197 nan 8.360 nan 0.000 0.415 76 G N 2.064 110.906 108.800 0.069 0.000 2.617 76 G HA2 0.107 4.067 3.960 -0.000 0.000 0.686 76 G HA3 0.107 4.067 3.960 -0.000 0.000 0.686 76 G C 0.039 174.980 174.900 0.069 0.000 1.214 76 G CA -0.612 44.543 45.100 0.092 0.000 0.796 76 G HN 0.746 nan 8.290 nan 0.000 0.654 77 G N -0.968 107.878 108.800 0.076 0.000 2.616 77 G HA2 0.645 4.605 3.960 -0.000 0.000 0.268 77 G HA3 0.645 4.605 3.960 -0.000 0.000 0.268 77 G C 0.030 174.965 174.900 0.059 0.000 1.213 77 G CA -0.800 44.339 45.100 0.064 0.000 0.926 77 G HN 1.056 nan 8.290 nan 0.000 0.523 78 L N 1.798 123.048 121.223 0.045 0.000 2.298 78 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 78 L C -2.081 174.802 176.870 0.022 0.000 1.013 78 L CA -1.905 52.960 54.840 0.040 0.000 0.824 78 L CB 2.542 44.620 42.059 0.032 0.000 1.221 78 L HN 0.330 nan 8.230 nan 0.000 0.418 79 P HA 0.118 nan 4.420 nan 0.000 0.281 79 P C 0.369 177.634 177.300 -0.059 0.000 1.286 79 P CA -0.308 62.783 63.100 -0.014 0.000 0.772 79 P CB 1.186 32.915 31.700 0.047 0.000 0.862 80 T N 0.484 114.972 114.554 -0.111 0.000 3.054 80 T HA 0.174 4.524 4.350 -0.000 0.000 0.255 80 T C 0.947 175.532 174.700 -0.192 0.000 1.035 80 T CA -0.221 61.813 62.100 -0.111 0.000 0.941 80 T CB -0.184 68.641 68.868 -0.073 0.000 1.026 80 T HN 0.253 nan 8.240 nan 0.000 0.533 81 I N 2.234 122.591 120.570 -0.354 0.000 2.813 81 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 81 I C -0.166 175.709 176.117 -0.405 0.000 1.196 81 I CA 0.667 61.686 61.300 -0.469 0.000 1.421 81 I CB 0.247 37.754 38.000 -0.823 0.000 1.365 81 I HN 0.241 nan 8.210 nan 0.000 0.591 82 D N 5.159 125.423 120.400 -0.226 0.000 2.746 82 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 82 D C 0.708 177.000 176.300 -0.013 0.000 1.129 82 D CA 1.381 55.340 54.000 -0.068 0.000 0.691 82 D CB -1.185 39.636 40.800 0.035 0.000 1.077 82 D HN 1.101 nan 8.370 nan 0.000 0.432 83 G N -0.954 107.828 108.800 -0.029 0.000 2.212 83 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.267 83 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.267 83 G C 1.285 176.192 174.900 0.012 0.000 1.002 83 G CA 1.088 46.187 45.100 -0.001 0.000 0.729 83 G HN 1.723 nan 8.290 nan 0.000 0.517 84 G N -1.623 107.168 108.800 -0.015 0.000 2.141 84 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 84 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 84 G C 0.812 175.765 174.900 0.088 0.000 0.982 84 G CA 1.106 46.215 45.100 0.015 0.000 0.662 84 G HN 0.943 nan 8.290 nan 0.000 0.527 85 Q N -1.283 118.602 119.800 0.142 0.000 2.472 85 Q HA 0.050 4.390 4.340 -0.000 0.000 0.208 85 Q C 1.550 177.772 176.000 0.370 0.000 0.958 85 Q CA 0.820 56.760 55.803 0.229 0.000 0.932 85 Q CB -0.005 28.862 28.738 0.216 0.000 1.007 85 Q HN 0.730 nan 8.270 nan 0.000 0.508 86 W N 0.541 121.851 121.300 0.017 0.000 3.180 86 W HA 0.282 4.942 4.660 -0.000 0.000 0.254 86 W C 0.577 177.108 176.519 0.020 0.000 1.318 86 W CA -0.149 57.205 57.345 0.014 0.000 1.608 86 W CB 0.087 29.553 29.460 0.010 0.000 1.124 86 W HN -0.105 nan 8.180 nan 0.000 0.694 87 G N 0.780 109.720 108.800 0.234 0.000 2.704 87 G HA2 0.593 4.553 3.960 -0.000 0.000 0.279 87 G HA3 0.593 4.553 3.960 -0.000 0.000 0.279 87 G C -0.996 173.980 174.900 0.128 0.000 1.510 87 G CA -0.597 44.597 45.100 0.156 0.000 1.144 87 G HN -0.186 nan 8.290 nan 0.000 0.564 88 M N 1.829 121.494 119.600 0.107 0.000 2.501 88 M HA 0.523 5.003 4.480 -0.000 0.000 0.293 88 M C -1.145 175.206 176.300 0.086 0.000 1.192 88 M CA -0.960 54.396 55.300 0.093 0.000 0.886 88 M CB 2.846 35.486 32.600 0.067 0.000 1.710 88 M HN 0.177 nan 8.290 nan 0.000 0.457 89 V N 1.312 121.287 119.914 0.101 0.000 2.577 89 V HA 0.627 4.747 4.120 -0.000 0.000 0.303 89 V C 0.500 176.642 176.094 0.081 0.000 1.042 89 V CA -0.324 62.040 62.300 0.107 0.000 0.872 89 V CB 1.540 33.464 31.823 0.168 0.000 0.998 89 V HN 1.128 nan 8.190 nan 0.000 0.423 90 A N 3.395 126.232 122.820 0.029 0.000 2.826 90 A HA 0.037 4.357 4.320 -0.000 0.000 0.274 90 A C 1.765 179.168 177.584 -0.302 0.000 1.443 90 A CA 1.504 53.517 52.037 -0.042 0.000 0.833 90 A CB -1.564 17.485 19.000 0.082 0.000 1.023 90 A HN 2.817 nan 8.150 nan 0.000 0.600 91 G N -2.618 106.036 108.800 -0.243 0.000 2.159 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 91 G C -0.125 174.544 174.900 -0.385 0.000 0.977 91 G CA 0.711 45.623 45.100 -0.312 0.000 0.652 91 G HN 1.738 nan 8.290 nan 0.000 0.531 92 H N 0.177 119.274 119.070 0.044 0.000 2.492 92 H HA 0.461 5.017 4.556 -0.000 0.000 0.345 92 H C -2.584 172.776 175.328 0.054 0.000 1.136 92 H CA -2.155 53.919 56.048 0.043 0.000 1.202 92 H CB 1.712 31.496 29.762 0.037 0.000 1.524 92 H HN 0.057 nan 8.280 nan 0.000 0.506 93 P HA 0.065 nan 4.420 nan 0.000 0.269 93 P C 0.872 178.245 177.300 0.122 0.000 1.209 93 P CA -0.017 63.156 63.100 0.123 0.000 0.776 93 P CB 0.860 32.618 31.700 0.096 0.000 0.876 94 M N 2.248 121.914 119.600 0.110 0.000 2.117 94 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 94 M C 1.998 178.345 176.300 0.077 0.000 1.065 94 M CA 1.813 57.175 55.300 0.104 0.000 1.114 94 M CB -0.674 31.991 32.600 0.107 0.000 1.361 94 M HN 0.357 nan 8.290 nan 0.000 0.408 95 I N 0.509 121.116 120.570 0.062 0.000 2.208 95 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 95 I C 2.414 178.553 176.117 0.037 0.000 1.097 95 I CA 1.770 63.095 61.300 0.042 0.000 1.363 95 I CB -0.146 37.871 38.000 0.028 0.000 1.051 95 I HN 0.366 nan 8.210 nan 0.000 0.413 96 E N -0.237 119.990 120.200 0.045 0.000 2.017 96 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 96 E C 2.050 178.656 176.600 0.010 0.000 0.997 96 E CA 2.196 58.614 56.400 0.030 0.000 0.804 96 E CB -0.193 29.535 29.700 0.046 0.000 0.757 96 E HN 0.493 nan 8.360 nan 0.000 0.448 97 T N 0.101 114.667 114.554 0.020 0.000 2.720 97 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 97 T C 1.886 176.590 174.700 0.006 0.000 1.037 97 T CA 1.792 63.890 62.100 -0.004 0.000 1.144 97 T CB -0.468 68.417 68.868 0.030 0.000 0.864 97 T HN 0.250 nan 8.240 nan 0.000 0.444 98 T N 1.433 116.005 114.554 0.031 0.000 2.777 98 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 98 T C 1.966 176.682 174.700 0.026 0.000 1.040 98 T CA 1.056 63.177 62.100 0.035 0.000 1.141 98 T CB -0.128 68.764 68.868 0.042 0.000 0.868 98 T HN 0.370 nan 8.240 nan 0.000 0.444 99 K N 1.035 121.446 120.400 0.019 0.000 2.009 99 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 99 K C 2.340 178.947 176.600 0.011 0.000 1.049 99 K CA 1.504 57.799 56.287 0.013 0.000 0.929 99 K CB -0.063 32.442 32.500 0.009 0.000 0.714 99 K HN 0.158 nan 8.250 nan 0.000 0.440 100 K N -0.125 120.277 120.400 0.002 0.000 2.009 100 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 100 K C 2.082 178.698 176.600 0.025 0.000 1.049 100 K CA 1.652 57.938 56.287 -0.002 0.000 0.929 100 K CB -0.235 32.246 32.500 -0.031 0.000 0.714 100 K HN 0.247 nan 8.250 nan 0.000 0.440 101 A N 0.979 123.817 122.820 0.029 0.000 1.902 101 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 101 A C 2.307 179.988 177.584 0.162 0.000 1.181 101 A CA 1.927 54.019 52.037 0.091 0.000 0.623 101 A CB -0.780 18.245 19.000 0.042 0.000 0.818 101 A HN 0.379 nan 8.150 nan 0.000 0.443 102 A N -0.086 122.782 122.820 0.079 0.000 1.902 102 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 102 A C 2.505 180.095 177.584 0.010 0.000 1.181 102 A CA 2.010 54.074 52.037 0.044 0.000 0.623 102 A CB -1.068 17.944 19.000 0.020 0.000 0.818 102 A HN 1.129 nan 8.150 nan 0.000 0.443 103 A N -0.361 122.468 122.820 0.015 0.000 1.927 103 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 103 A C 2.014 179.576 177.584 -0.037 0.000 1.185 103 A CA 2.032 54.064 52.037 -0.008 0.000 0.639 103 A CB -0.348 18.653 19.000 0.001 0.000 0.820 103 A HN 0.512 nan 8.150 nan 0.000 0.451 104 K N -1.024 119.362 120.400 -0.023 0.000 2.373 104 K HA 0.397 4.717 4.320 -0.000 0.000 0.202 104 K C 0.236 176.600 176.600 -0.393 0.000 1.025 104 K CA 0.246 56.472 56.287 -0.101 0.000 1.115 104 K CB 0.455 32.976 32.500 0.034 0.000 0.858 104 K HN 0.433 nan 8.250 nan 0.000 0.525 105 A N 1.399 123.969 122.820 -0.417 0.000 2.388 105 A HA 0.130 4.450 4.320 -0.000 0.000 0.257 105 A C 0.768 178.027 177.584 -0.542 0.000 1.095 105 A CA -0.180 51.419 52.037 -0.731 0.000 0.791 105 A CB 0.498 19.306 19.000 -0.321 0.000 1.029 105 A HN 0.148 nan 8.150 nan 0.000 0.489 106 K N 0.869 120.830 120.400 -0.732 0.000 2.280 106 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 106 K C 0.838 177.224 176.600 -0.356 0.000 1.047 106 K CA 1.191 57.097 56.287 -0.636 0.000 0.942 106 K CB 0.011 31.814 32.500 -1.162 0.000 0.739 106 K HN 0.914 nan 8.250 nan 0.000 0.457 107 G N 0.177 108.832 108.800 -0.242 0.000 2.519 107 G HA2 0.444 4.404 3.960 -0.000 0.000 0.292 107 G HA3 0.444 4.404 3.960 -0.000 0.000 0.292 107 G C -1.777 173.150 174.900 0.045 0.000 1.507 107 G CA -0.943 44.162 45.100 0.008 0.000 0.806 107 G HN 0.015 nan 8.290 nan 0.000 0.523 108 I N 0.968 121.557 120.570 0.032 0.000 2.447 108 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 108 I C -0.424 175.696 176.117 0.005 0.000 1.023 108 I CA -0.614 60.699 61.300 0.022 0.000 1.083 108 I CB 2.071 40.070 38.000 -0.001 0.000 1.245 108 I HN 0.250 nan 8.210 nan 0.000 0.434 109 I N 5.248 125.816 120.570 -0.003 0.000 2.339 109 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 109 I C -0.507 175.580 176.117 -0.050 0.000 0.994 109 I CA -0.432 60.854 61.300 -0.022 0.000 1.191 109 I CB 1.453 39.435 38.000 -0.030 0.000 1.343 109 I HN 0.572 nan 8.210 nan 0.000 0.458 110 C N 7.383 126.644 119.300 -0.064 0.000 2.256 110 C HA 0.372 4.832 4.460 -0.000 0.000 0.333 110 C C 0.547 175.486 174.990 -0.084 0.000 1.183 110 C CA -0.620 58.337 59.018 -0.102 0.000 1.692 110 C CB -0.647 27.013 27.740 -0.134 0.000 2.274 110 C HN 0.585 nan 8.230 nan 0.000 0.509 111 I N 4.685 125.186 120.570 -0.114 0.000 2.337 111 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 111 I C 0.567 176.639 176.117 -0.074 0.000 1.046 111 I CA 1.367 62.606 61.300 -0.101 0.000 1.324 111 I CB 0.093 37.864 38.000 -0.382 0.000 1.409 111 I HN 0.909 nan 8.210 nan 0.000 0.494 112 G N 3.899 112.689 108.800 -0.016 0.000 2.650 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 112 G C 0.179 175.090 174.900 0.018 0.000 1.205 112 G CA -0.263 44.859 45.100 0.037 0.000 0.781 112 G HN 0.634 nan 8.290 nan 0.000 0.648 113 T N 0.364 114.989 114.554 0.120 0.000 2.778 113 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 113 T C 2.584 177.413 174.700 0.214 0.000 1.050 113 T CA 2.401 64.632 62.100 0.219 0.000 1.137 113 T CB -0.350 68.771 68.868 0.421 0.000 0.860 113 T HN 0.738 nan 8.240 nan 0.000 0.468 114 C N 1.711 121.133 119.300 0.204 0.000 2.442 114 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 114 C C 3.286 178.320 174.990 0.074 0.000 1.237 114 C CA 1.189 60.308 59.018 0.167 0.000 1.722 114 C CB -1.328 26.502 27.740 0.150 0.000 2.056 114 C HN 0.768 nan 8.230 nan 0.000 0.469 115 S N 2.007 117.718 115.700 0.017 0.000 2.368 115 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 115 S C 1.987 176.519 174.600 -0.113 0.000 1.030 115 S CA 1.580 59.758 58.200 -0.035 0.000 0.999 115 S CB -0.696 62.468 63.200 -0.061 0.000 0.844 115 S HN 0.629 nan 8.310 nan 0.000 0.459 116 A N 0.423 123.093 122.820 -0.250 0.000 1.902 116 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 116 A C 1.679 178.943 177.584 -0.534 0.000 1.181 116 A CA 1.450 53.129 52.037 -0.596 0.000 0.623 116 A CB -0.605 17.713 19.000 -1.137 0.000 0.818 116 A HN 0.721 nan 8.150 nan 0.000 0.443 117 Y N -3.490 116.857 120.300 0.077 0.000 2.590 117 Y HA 0.433 4.983 4.550 -0.000 0.000 0.263 117 Y C 1.622 177.584 175.900 0.104 0.000 1.069 117 Y CA -0.240 57.912 58.100 0.087 0.000 1.242 117 Y CB 0.480 39.006 38.460 0.111 0.000 1.357 117 Y HN 0.442 nan 8.280 nan 0.000 0.556 118 G N -0.629 108.301 108.800 0.217 0.000 2.352 118 G HA2 0.064 4.024 3.960 -0.000 0.000 0.204 118 G HA3 0.064 4.024 3.960 -0.000 0.000 0.204 118 G C 1.019 176.031 174.900 0.186 0.000 1.004 118 G CA 0.099 45.299 45.100 0.167 0.000 0.648 118 G HN 0.992 nan 8.290 nan 0.000 0.491 119 G N -0.904 108.081 108.800 0.308 0.000 2.578 119 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.275 119 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.275 119 G C 1.323 176.329 174.900 0.177 0.000 1.271 119 G CA 1.965 47.304 45.100 0.398 0.000 0.941 119 G HN 1.601 nan 8.290 nan 0.000 0.564 120 V N 1.744 121.611 119.914 -0.079 0.000 2.548 120 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 120 V C 2.923 178.762 176.094 -0.426 0.000 1.055 120 V CA 2.977 64.821 62.300 -0.760 0.000 1.065 120 V CB -0.411 30.880 31.823 -0.888 0.000 0.681 120 V HN 0.829 nan 8.190 nan 0.000 0.462 121 Q N 0.282 119.976 119.800 -0.177 0.000 2.369 121 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 121 Q C 2.002 177.965 176.000 -0.061 0.000 0.963 121 Q CA 1.702 57.447 55.803 -0.098 0.000 0.894 121 Q CB -0.446 28.278 28.738 -0.023 0.000 0.965 121 Q HN 0.679 nan 8.270 nan 0.000 0.475 122 K N 1.038 121.415 120.400 -0.038 0.000 2.243 122 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 122 K C 0.487 177.084 176.600 -0.005 0.000 1.051 122 K CA 0.558 56.846 56.287 0.002 0.000 0.970 122 K CB 0.057 32.591 32.500 0.057 0.000 0.755 122 K HN 0.182 nan 8.250 nan 0.000 0.465 123 A N 2.568 125.364 122.820 -0.040 0.000 2.603 123 A HA -0.074 4.246 4.320 -0.000 0.000 0.235 123 A C -0.553 177.015 177.584 -0.028 0.000 1.035 123 A CA 0.412 52.433 52.037 -0.026 0.000 0.755 123 A CB -0.110 18.823 19.000 -0.112 0.000 0.954 123 A HN 0.396 nan 8.150 nan 0.000 0.511 124 K N 2.338 122.735 120.400 -0.005 0.000 2.550 124 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 124 K C -1.388 175.203 176.600 -0.015 0.000 0.987 124 K CA -0.064 56.219 56.287 -0.007 0.000 1.048 124 K CB 0.363 32.862 32.500 -0.002 0.000 0.879 124 K HN 0.598 nan 8.250 nan 0.000 0.491 125 P HA 0.008 nan 4.420 nan 0.000 0.257 125 P C -0.868 176.428 177.300 -0.007 0.000 1.325 125 P CA 0.017 63.115 63.100 -0.004 0.000 0.850 125 P CB 0.092 31.794 31.700 0.003 0.000 1.324 126 N N 1.302 119.995 118.700 -0.013 0.000 2.671 126 N HA -0.113 4.627 4.740 -0.000 0.000 0.261 126 N C -1.341 174.156 175.510 -0.022 0.000 1.053 126 N CA 0.501 53.540 53.050 -0.018 0.000 0.732 126 N CB -0.823 37.652 38.487 -0.021 0.000 0.887 126 N HN 0.187 nan 8.380 nan 0.000 0.546 127 P HA -0.095 nan 4.420 nan 0.000 0.220 127 P C 0.991 178.249 177.300 -0.069 0.000 1.148 127 P CA 1.390 64.519 63.100 0.049 0.000 0.803 127 P CB -0.130 31.669 31.700 0.165 0.000 0.782 128 S N -1.511 114.146 115.700 -0.072 0.000 2.605 128 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 128 S C 0.791 175.214 174.600 -0.295 0.000 0.958 128 S CA -0.319 57.717 58.200 -0.273 0.000 0.919 128 S CB -0.964 62.247 63.200 0.018 0.000 0.780 128 S HN 0.126 nan 8.310 nan 0.000 0.507 129 Q N 0.530 120.211 119.800 -0.199 0.000 2.439 129 Q HA -0.188 4.152 4.340 -0.000 0.000 0.325 129 Q C 0.139 176.082 176.000 -0.094 0.000 1.372 129 Q CA 0.414 56.133 55.803 -0.140 0.000 0.909 129 Q CB -2.260 26.374 28.738 -0.173 0.000 1.167 129 Q HN 0.818 nan 8.270 nan 0.000 0.418 130 A N 1.348 124.136 122.820 -0.054 0.000 2.388 130 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 130 A C 0.209 177.797 177.584 0.007 0.000 1.095 130 A CA 0.049 52.077 52.037 -0.016 0.000 0.791 130 A CB 0.671 19.674 19.000 0.005 0.000 1.029 130 A HN 0.318 nan 8.150 nan 0.000 0.489 131 K N 1.231 121.644 120.400 0.020 0.000 2.482 131 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 131 K C 0.272 176.903 176.600 0.052 0.000 0.969 131 K CA -0.612 55.698 56.287 0.038 0.000 0.842 131 K CB 1.888 34.402 32.500 0.024 0.000 1.359 131 K HN 0.785 nan 8.250 nan 0.000 0.441 132 G N 0.111 108.954 108.800 0.072 0.000 2.667 132 G HA2 0.150 4.110 3.960 -0.000 0.000 0.250 132 G HA3 0.150 4.110 3.960 -0.000 0.000 0.250 132 G C 0.990 175.908 174.900 0.029 0.000 1.212 132 G CA -0.610 44.526 45.100 0.060 0.000 0.874 132 G HN 0.288 nan 8.290 nan 0.000 0.561 133 V N 1.153 121.068 119.914 0.002 0.000 2.237 133 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 133 V C 3.259 179.356 176.094 0.004 0.000 1.046 133 V CA 2.718 65.017 62.300 -0.001 0.000 1.007 133 V CB -0.894 30.918 31.823 -0.019 0.000 0.638 133 V HN 0.915 nan 8.190 nan 0.000 0.445 134 S N -0.573 115.128 115.700 0.000 0.000 2.400 134 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 134 S C 1.922 176.534 174.600 0.020 0.000 1.025 134 S CA 1.785 59.990 58.200 0.009 0.000 0.993 134 S CB -0.529 62.678 63.200 0.011 0.000 0.808 134 S HN 0.678 nan 8.310 nan 0.000 0.478 135 E N 1.633 121.853 120.200 0.033 0.000 2.031 135 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 135 E C 2.303 178.915 176.600 0.021 0.000 0.994 135 E CA 1.246 57.666 56.400 0.034 0.000 0.800 135 E CB -0.415 29.314 29.700 0.049 0.000 0.752 135 E HN 0.684 nan 8.360 nan 0.000 0.447 136 A N 0.503 123.334 122.820 0.018 0.000 1.968 136 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 136 A C 2.034 179.623 177.584 0.008 0.000 1.169 136 A CA 0.893 52.937 52.037 0.011 0.000 0.638 136 A CB -0.155 18.852 19.000 0.012 0.000 0.812 136 A HN 0.248 nan 8.150 nan 0.000 0.446 137 L N -2.059 119.169 121.223 0.008 0.000 2.638 137 L HA 0.280 4.620 4.340 -0.000 0.000 0.232 137 L C 1.413 178.285 176.870 0.003 0.000 1.099 137 L CA 0.455 55.298 54.840 0.005 0.000 0.883 137 L CB 0.009 42.072 42.059 0.005 0.000 1.136 137 L HN 0.521 nan 8.230 nan 0.000 0.492 138 G N 1.578 110.380 108.800 0.004 0.000 2.225 138 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 138 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 138 G C -0.354 174.546 174.900 -0.000 0.000 1.060 138 G CA 0.410 45.511 45.100 0.003 0.000 0.833 138 G HN 0.166 nan 8.290 nan 0.000 0.498 139 V N -0.611 119.303 119.914 -0.001 0.000 2.925 139 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 139 V C 0.321 176.411 176.094 -0.006 0.000 1.104 139 V CA -1.061 61.235 62.300 -0.006 0.000 0.954 139 V CB 1.913 33.731 31.823 -0.009 0.000 1.022 139 V HN 0.404 nan 8.190 nan 0.000 0.427 140 K N 2.807 123.201 120.400 -0.009 0.000 2.298 140 K HA 0.529 4.848 4.320 -0.000 0.000 0.280 140 K C -0.181 176.409 176.600 -0.015 0.000 1.032 140 K CA -0.030 56.251 56.287 -0.009 0.000 0.958 140 K CB 0.872 33.366 32.500 -0.009 0.000 0.978 140 K HN 0.930 nan 8.250 nan 0.000 0.472 141 T N 0.661 115.202 114.554 -0.021 0.000 2.930 141 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 141 T C 0.160 174.838 174.700 -0.036 0.000 1.052 141 T CA -0.953 61.127 62.100 -0.032 0.000 1.017 141 T CB 0.966 69.803 68.868 -0.052 0.000 1.137 141 T HN 0.419 nan 8.240 nan 0.000 0.511 142 I N 2.807 123.355 120.570 -0.036 0.000 2.306 142 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 142 I C -0.317 175.767 176.117 -0.055 0.000 1.036 142 I CA -0.898 60.381 61.300 -0.035 0.000 1.221 142 I CB 0.591 38.580 38.000 -0.019 0.000 1.385 142 I HN 0.538 nan 8.210 nan 0.000 0.472 143 N N 7.825 126.473 118.700 -0.088 0.000 2.479 143 N HA 0.401 5.141 4.740 -0.000 0.000 0.285 143 N C -0.395 175.033 175.510 -0.136 0.000 1.075 143 N CA -0.389 52.565 53.050 -0.160 0.000 0.967 143 N CB 2.344 40.664 38.487 -0.279 0.000 1.137 143 N HN 0.396 nan 8.380 nan 0.000 0.472 144 I N 3.096 123.615 120.570 -0.084 0.000 2.833 144 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 144 I C -2.266 173.866 176.117 0.024 0.000 1.287 144 I CA -1.874 59.453 61.300 0.045 0.000 1.046 144 I CB 0.248 38.374 38.000 0.211 0.000 1.612 144 I HN 0.137 nan 8.210 nan 0.000 0.585 145 P HA 0.531 nan 4.420 nan 0.000 0.289 145 P C 0.176 177.569 177.300 0.155 0.000 1.299 145 P CA 0.166 63.262 63.100 -0.006 0.000 0.766 145 P CB 1.611 33.341 31.700 0.051 0.000 1.226 146 G N -2.150 106.729 108.800 0.132 0.000 2.484 146 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.685 146 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.685 146 G C -1.327 173.630 174.900 0.094 0.000 1.294 146 G CA -0.481 44.681 45.100 0.104 0.000 0.879 146 G HN 0.708 nan 8.290 nan 0.000 0.646 147 C N 3.956 123.282 119.300 0.044 0.000 3.335 147 C HA 0.693 5.152 4.460 -0.000 0.000 0.217 147 C C -1.253 173.788 174.990 0.085 0.000 1.330 147 C CA -0.730 58.370 59.018 0.137 0.000 1.470 147 C CB -0.996 26.906 27.740 0.271 0.000 1.806 147 C HN 0.829 nan 8.230 nan 0.000 0.468 148 P HA 0.599 nan 4.420 nan 0.000 0.286 148 P C -2.920 174.466 177.300 0.142 0.000 1.292 148 P CA -1.489 61.674 63.100 0.105 0.000 0.842 148 P CB 0.553 32.309 31.700 0.093 0.000 1.207 149 P HA 0.027 nan 4.420 nan 0.000 0.272 149 P C -0.080 177.360 177.300 0.233 0.000 1.230 149 P CA -0.169 63.061 63.100 0.216 0.000 0.788 149 P CB 0.401 32.217 31.700 0.194 0.000 0.949 150 N N 2.223 121.033 118.700 0.183 0.000 2.492 150 N HA 0.026 4.766 4.740 -0.000 0.000 0.262 150 N C -1.252 174.259 175.510 0.001 0.000 1.202 150 N CA -1.539 51.535 53.050 0.040 0.000 0.926 150 N CB 0.483 38.778 38.487 -0.320 0.000 1.078 150 N HN 0.237 nan 8.380 nan 0.000 0.454 151 P HA -0.123 nan 4.420 nan 0.000 0.219 151 P C 1.607 178.892 177.300 -0.024 0.000 1.146 151 P CA 1.062 64.203 63.100 0.069 0.000 0.808 151 P CB 0.336 32.070 31.700 0.057 0.000 0.779 152 I N -0.167 120.314 120.570 -0.148 0.000 2.264 152 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 152 I C 2.008 177.849 176.117 -0.459 0.000 1.111 152 I CA 1.406 62.562 61.300 -0.239 0.000 1.382 152 I CB -0.657 37.188 38.000 -0.258 0.000 1.060 152 I HN -0.022 nan 8.210 nan 0.000 0.418 153 N N 0.502 118.866 118.700 -0.560 0.000 2.250 153 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 153 N C 1.663 176.882 175.510 -0.486 0.000 1.017 153 N CA 1.066 53.517 53.050 -0.998 0.000 0.866 153 N CB -0.396 37.719 38.487 -0.620 0.000 0.985 153 N HN 0.303 nan 8.380 nan 0.000 0.429 154 F N 1.420 121.215 119.950 -0.259 0.000 2.149 154 F HA 0.014 4.541 4.527 -0.000 0.000 0.294 154 F C 1.931 177.686 175.800 -0.076 0.000 1.095 154 F CA 0.777 58.712 58.000 -0.109 0.000 1.276 154 F CB -0.311 38.668 39.000 -0.036 0.000 1.023 154 F HN -0.237 nan 8.300 nan 0.000 0.480 155 V N 0.641 120.485 119.914 -0.117 0.000 2.548 155 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 155 V C 2.716 178.708 176.094 -0.170 0.000 1.055 155 V CA 1.716 63.905 62.300 -0.185 0.000 1.065 155 V CB -1.534 30.299 31.823 0.017 0.000 0.681 155 V HN 0.562 nan 8.190 nan 0.000 0.462 156 G N -0.201 108.518 108.800 -0.136 0.000 2.422 156 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 156 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 156 G C 1.738 176.732 174.900 0.157 0.000 1.146 156 G CA 0.991 46.123 45.100 0.053 0.000 0.769 156 G HN 0.587 nan 8.290 nan 0.000 0.547 157 A N 0.059 122.905 122.820 0.044 0.000 1.898 157 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 157 A C 2.589 180.115 177.584 -0.096 0.000 1.181 157 A CA 1.614 53.691 52.037 0.066 0.000 0.620 157 A CB -0.528 18.487 19.000 0.024 0.000 0.819 157 A HN 0.221 nan 8.150 nan 0.000 0.442 158 V N -0.256 119.470 119.914 -0.313 0.000 2.261 158 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 158 V C 2.600 178.572 176.094 -0.204 0.000 1.047 158 V CA 2.018 64.109 62.300 -0.348 0.000 1.015 158 V CB -0.799 30.727 31.823 -0.495 0.000 0.642 158 V HN 0.365 nan 8.190 nan 0.000 0.446 159 V N -0.176 119.657 119.914 -0.135 0.000 2.324 159 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 159 V C 2.465 178.524 176.094 -0.058 0.000 1.060 159 V CA 2.478 64.728 62.300 -0.084 0.000 1.042 159 V CB -0.989 30.809 31.823 -0.042 0.000 0.650 159 V HN 0.659 nan 8.190 nan 0.000 0.450 160 H N 0.102 119.126 119.070 -0.076 0.000 2.319 160 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 160 H C 2.224 177.499 175.328 -0.088 0.000 1.092 160 H CA 2.194 58.206 56.048 -0.059 0.000 1.302 160 H CB -0.001 29.747 29.762 -0.024 0.000 1.373 160 H HN 0.311 nan 8.280 nan 0.000 0.497 161 V N 1.338 121.284 119.914 0.053 0.000 2.759 161 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 161 V C 2.752 178.738 176.094 -0.180 0.000 1.080 161 V CA 1.066 63.343 62.300 -0.038 0.000 1.101 161 V CB -0.383 31.370 31.823 -0.116 0.000 0.698 161 V HN 0.326 nan 8.190 nan 0.000 0.477 162 L N -1.108 119.965 121.223 -0.249 0.000 2.375 162 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 162 L C 2.286 179.082 176.870 -0.124 0.000 1.108 162 L CA 1.056 55.740 54.840 -0.261 0.000 0.830 162 L CB -0.526 41.376 42.059 -0.261 0.000 0.959 162 L HN 0.311 nan 8.230 nan 0.000 0.457 163 T N -0.763 113.714 114.554 -0.128 0.000 3.082 163 T HA 0.039 4.389 4.350 -0.000 0.000 0.235 163 T C 1.804 176.423 174.700 -0.136 0.000 0.991 163 T CA 0.468 62.492 62.100 -0.125 0.000 1.220 163 T CB 0.311 69.089 68.868 -0.150 0.000 0.909 163 T HN 0.092 nan 8.240 nan 0.000 0.424 164 K N 0.659 120.921 120.400 -0.230 0.000 2.284 164 K HA 0.378 4.698 4.320 -0.000 0.000 0.198 164 K C 1.285 177.857 176.600 -0.047 0.000 1.048 164 K CA 0.630 56.789 56.287 -0.214 0.000 0.987 164 K CB 0.410 32.610 32.500 -0.500 0.000 0.800 164 K HN 0.493 nan 8.250 nan 0.000 0.486 165 G N 1.579 110.393 108.800 0.022 0.000 2.428 165 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.202 165 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.202 165 G C -0.774 174.229 174.900 0.172 0.000 1.247 165 G CA -0.783 44.369 45.100 0.087 0.000 1.020 165 G HN 0.075 nan 8.290 nan 0.000 0.529 166 I N 3.503 124.136 120.570 0.105 0.000 2.533 166 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 166 I C -1.308 174.810 176.117 0.001 0.000 1.109 166 I CA -1.319 60.013 61.300 0.053 0.000 1.412 166 I CB 0.934 38.946 38.000 0.019 0.000 1.396 166 I HN 0.325 nan 8.210 nan 0.000 0.543 167 P HA 0.072 nan 4.420 nan 0.000 0.271 167 P C -0.925 176.260 177.300 -0.192 0.000 1.218 167 P CA -0.380 62.467 63.100 -0.423 0.000 0.780 167 P CB 0.500 31.792 31.700 -0.680 0.000 0.901 168 D N 1.876 122.182 120.400 -0.156 0.000 2.520 168 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 168 D C 0.274 176.516 176.300 -0.096 0.000 1.160 168 D CA 0.711 54.653 54.000 -0.097 0.000 0.877 168 D CB 0.013 40.764 40.800 -0.082 0.000 1.150 168 D HN 0.223 nan 8.370 nan 0.000 0.494 169 L N 2.435 123.617 121.223 -0.068 0.000 2.334 169 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 169 L C 0.878 177.717 176.870 -0.052 0.000 1.036 169 L CA -1.202 53.605 54.840 -0.055 0.000 0.807 169 L CB 1.270 43.303 42.059 -0.043 0.000 1.231 169 L HN 0.344 nan 8.230 nan 0.000 0.438 170 D N 0.024 120.391 120.400 -0.056 0.000 2.398 170 D HA 0.010 4.650 4.640 -0.000 0.000 0.264 170 D C 1.057 177.322 176.300 -0.059 0.000 1.263 170 D CA -0.159 53.796 54.000 -0.074 0.000 1.037 170 D CB 0.388 41.118 40.800 -0.116 0.000 1.101 170 D HN 0.496 nan 8.370 nan 0.000 0.551 171 S N -1.557 114.101 115.700 -0.070 0.000 2.507 171 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 171 S C 0.658 175.243 174.600 -0.025 0.000 0.988 171 S CA 0.506 58.678 58.200 -0.047 0.000 0.944 171 S CB -0.837 62.330 63.200 -0.056 0.000 0.762 171 S HN 0.554 nan 8.310 nan 0.000 0.526 172 N N 0.706 119.393 118.700 -0.021 0.000 2.275 172 N HA 0.415 5.154 4.740 -0.000 0.000 0.236 172 N C 0.746 176.314 175.510 0.096 0.000 1.154 172 N CA 0.191 53.275 53.050 0.057 0.000 0.866 172 N CB 0.739 39.243 38.487 0.028 0.000 1.093 172 N HN 0.461 nan 8.380 nan 0.000 0.515 173 G N 1.268 110.079 108.800 0.019 0.000 2.168 173 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.257 173 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.257 173 G C -0.024 174.850 174.900 -0.043 0.000 0.997 173 G CA 0.020 45.114 45.100 -0.009 0.000 0.708 173 G HN 0.322 nan 8.290 nan 0.000 0.520 174 R N 0.363 120.827 120.500 -0.061 0.000 2.349 174 R HA 0.445 4.785 4.340 -0.000 0.000 0.299 174 R C -2.666 173.649 176.300 0.024 0.000 1.027 174 R CA -2.005 54.032 56.100 -0.105 0.000 0.958 174 R CB 1.021 31.141 30.300 -0.300 0.000 1.047 174 R HN 0.040 nan 8.270 nan 0.000 0.468 175 P HA 0.029 nan 4.420 nan 0.000 0.270 175 P C -0.329 177.001 177.300 0.049 0.000 1.242 175 P CA 0.063 63.197 63.100 0.057 0.000 0.768 175 P CB 0.548 32.313 31.700 0.108 0.000 0.820 176 K N 2.465 122.833 120.400 -0.054 0.000 2.281 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 176 K C 1.691 178.202 176.600 -0.147 0.000 1.046 176 K CA 0.965 57.218 56.287 -0.056 0.000 0.938 176 K CB -0.388 32.067 32.500 -0.076 0.000 0.737 176 K HN 0.431 nan 8.250 nan 0.000 0.458 177 L N -0.407 120.607 121.223 -0.349 0.000 2.081 177 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 177 L C 1.603 178.122 176.870 -0.585 0.000 1.080 177 L CA 1.659 56.135 54.840 -0.606 0.000 0.754 177 L CB -0.070 41.316 42.059 -1.121 0.000 0.893 177 L HN 0.199 nan 8.230 nan 0.000 0.433 178 F N -4.248 115.665 119.950 -0.062 0.000 2.667 178 F HA 0.057 4.584 4.527 -0.000 0.000 0.288 178 F C 0.993 176.592 175.800 -0.335 0.000 1.086 178 F CA -0.333 57.521 58.000 -0.243 0.000 1.297 178 F CB 0.265 39.034 39.000 -0.386 0.000 1.059 178 F HN -0.162 nan 8.300 nan 0.000 0.624 179 Y N -0.141 120.255 120.300 0.160 0.000 2.636 179 Y HA 0.361 4.910 4.550 -0.000 0.000 0.260 179 Y C 1.878 177.856 175.900 0.130 0.000 1.177 179 Y CA -0.347 57.846 58.100 0.155 0.000 1.209 179 Y CB 0.171 38.715 38.460 0.141 0.000 1.166 179 Y HN 0.031 nan 8.280 nan 0.000 0.531 180 G N -0.178 108.725 108.800 0.172 0.000 2.650 180 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 180 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 180 G C 0.348 175.394 174.900 0.244 0.000 1.136 180 G CA 0.160 45.337 45.100 0.127 0.000 0.789 180 G HN 0.286 nan 8.290 nan 0.000 0.536 181 E N -0.221 120.121 120.200 0.237 0.000 2.212 181 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 181 E C -0.446 176.188 176.600 0.058 0.000 0.902 181 E CA -0.744 55.748 56.400 0.153 0.000 0.779 181 E CB 2.279 31.991 29.700 0.020 0.000 1.172 181 E HN -0.012 nan 8.360 nan 0.000 0.409 182 L N 2.629 123.744 121.223 -0.180 0.000 2.514 182 L HA -0.062 4.278 4.340 -0.000 0.000 0.280 182 L C 1.604 178.374 176.870 -0.167 0.000 1.223 182 L CA -0.129 54.484 54.840 -0.379 0.000 0.864 182 L CB 0.341 42.182 42.059 -0.363 0.000 1.118 182 L HN 0.570 nan 8.230 nan 0.000 0.494 183 V N 1.757 121.599 119.914 -0.120 0.000 2.252 183 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 183 V C 2.274 178.352 176.094 -0.025 0.000 1.056 183 V CA 2.406 64.672 62.300 -0.057 0.000 1.022 183 V CB -0.819 31.043 31.823 0.065 0.000 0.641 183 V HN 0.954 nan 8.190 nan 0.000 0.445 184 H N 0.372 119.374 119.070 -0.114 0.000 2.390 184 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 184 H C 1.899 177.133 175.328 -0.157 0.000 1.106 184 H CA 2.130 58.093 56.048 -0.143 0.000 1.297 184 H CB -0.243 29.367 29.762 -0.255 0.000 1.375 184 H HN 0.415 nan 8.280 nan 0.000 0.509 185 D N -0.579 119.715 120.400 -0.176 0.000 2.310 185 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 185 D C 0.796 176.979 176.300 -0.195 0.000 0.965 185 D CA 0.680 54.553 54.000 -0.211 0.000 0.879 185 D CB -0.064 40.667 40.800 -0.115 0.000 0.921 185 D HN 0.463 nan 8.370 nan 0.000 0.510 186 N N -0.400 118.192 118.700 -0.181 0.000 2.204 186 N HA 0.015 4.755 4.740 -0.000 0.000 0.219 186 N C -0.341 175.077 175.510 -0.153 0.000 1.151 186 N CA -0.145 52.803 53.050 -0.171 0.000 0.867 186 N CB 0.543 38.913 38.487 -0.195 0.000 1.043 186 N HN 0.071 nan 8.380 nan 0.000 0.516 187 C N 2.498 121.733 119.300 -0.108 0.000 2.576 187 C HA 0.266 4.726 4.460 -0.000 0.000 0.401 187 C C -0.922 174.115 174.990 0.079 0.000 1.314 187 C CA -1.325 57.744 59.018 0.084 0.000 1.855 187 C CB 0.528 28.370 27.740 0.171 0.000 2.537 187 C HN 0.234 nan 8.230 nan 0.000 0.578 188 P HA -0.020 nan 4.420 nan 0.000 0.230 188 P C 1.012 178.377 177.300 0.109 0.000 1.158 188 P CA 1.114 64.284 63.100 0.117 0.000 0.769 188 P CB -0.093 31.710 31.700 0.172 0.000 0.807 189 R N -1.185 119.414 120.500 0.165 0.000 2.310 189 R HA 0.114 4.453 4.340 -0.000 0.000 0.202 189 R C 1.732 178.103 176.300 0.118 0.000 0.933 189 R CA -0.149 56.074 56.100 0.204 0.000 1.054 189 R CB -0.688 29.774 30.300 0.270 0.000 0.985 189 R HN 0.165 nan 8.270 nan 0.000 0.489 190 L N 2.337 123.561 121.223 0.002 0.000 2.021 190 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 190 L C -0.986 175.878 176.870 -0.011 0.000 1.074 190 L CA 2.116 56.906 54.840 -0.084 0.000 0.760 190 L CB -0.838 41.089 42.059 -0.221 0.000 0.889 190 L HN 0.016 nan 8.230 nan 0.000 0.433 191 P HA -0.138 nan 4.420 nan 0.000 0.218 191 P C 1.234 178.407 177.300 -0.212 0.000 1.149 191 P CA 1.411 64.412 63.100 -0.165 0.000 0.817 191 P CB -0.177 31.372 31.700 -0.253 0.000 0.785 192 H N -2.083 116.921 119.070 -0.109 0.000 2.326 192 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 192 H C 1.923 177.066 175.328 -0.308 0.000 1.081 192 H CA 1.089 56.968 56.048 -0.283 0.000 1.334 192 H CB -1.138 28.450 29.762 -0.290 0.000 1.385 192 H HN 0.156 nan 8.280 nan 0.000 0.504 193 F N 2.201 122.088 119.950 -0.105 0.000 2.095 193 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 193 F C 2.261 177.998 175.800 -0.105 0.000 1.104 193 F CA 1.555 59.515 58.000 -0.067 0.000 1.232 193 F CB -0.009 39.099 39.000 0.180 0.000 0.987 193 F HN 0.100 nan 8.300 nan 0.000 0.475 194 E N 0.030 120.320 120.200 0.151 0.000 2.153 194 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 194 E C 1.878 178.406 176.600 -0.119 0.000 0.988 194 E CA 0.870 57.294 56.400 0.041 0.000 0.811 194 E CB -0.308 29.429 29.700 0.061 0.000 0.746 194 E HN 0.480 nan 8.360 nan 0.000 0.466 195 A N 0.453 123.159 122.820 -0.190 0.000 2.307 195 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 195 A C 0.645 178.041 177.584 -0.314 0.000 1.228 195 A CA -0.031 51.879 52.037 -0.212 0.000 0.857 195 A CB 0.095 18.976 19.000 -0.199 0.000 0.897 195 A HN 0.037 nan 8.150 nan 0.000 0.495 196 S N -0.113 115.292 115.700 -0.492 0.000 3.614 196 S HA -0.162 4.308 4.470 -0.000 0.000 0.360 196 S C -0.232 173.887 174.600 -0.802 0.000 1.023 196 S CA 1.147 58.921 58.200 -0.711 0.000 1.114 196 S CB -1.473 61.618 63.200 -0.182 0.000 0.907 196 S HN 0.804 nan 8.310 nan 0.000 0.470 197 E N 0.461 120.087 120.200 -0.956 0.000 2.042 197 E HA 0.438 4.788 4.350 -0.000 0.000 0.260 197 E C -0.541 175.605 176.600 -0.757 0.000 0.975 197 E CA -0.204 55.689 56.400 -0.846 0.000 0.799 197 E CB 0.433 29.431 29.700 -1.171 0.000 1.131 197 E HN 0.324 nan 8.360 nan 0.000 0.423 198 F N 0.995 120.964 119.950 0.032 0.000 2.480 198 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 198 F C 0.533 176.449 175.800 0.193 0.000 1.091 198 F CA -1.307 56.764 58.000 0.119 0.000 0.972 198 F CB 1.350 40.397 39.000 0.078 0.000 1.150 198 F HN 0.243 nan 8.300 nan 0.000 0.467 199 A N 4.050 127.063 122.820 0.322 0.000 2.362 199 A HA 0.440 4.760 4.320 -0.000 0.000 0.276 199 A C -1.761 175.837 177.584 0.024 0.000 1.153 199 A CA -1.143 50.963 52.037 0.115 0.000 0.813 199 A CB -0.020 18.981 19.000 0.001 0.000 1.081 199 A HN 0.570 nan 8.150 nan 0.000 0.507 200 P HA 0.029 nan 4.420 nan 0.000 0.240 200 P C 0.116 177.342 177.300 -0.124 0.000 1.190 200 P CA 1.051 64.124 63.100 -0.046 0.000 0.781 200 P CB 0.177 31.870 31.700 -0.012 0.000 0.931 201 S N -2.478 113.109 115.700 -0.189 0.000 2.627 201 S HA 0.311 4.781 4.470 -0.000 0.000 0.268 201 S C 0.054 174.480 174.600 -0.290 0.000 1.130 201 S CA -0.655 57.399 58.200 -0.243 0.000 0.819 201 S CB -0.396 62.751 63.200 -0.090 0.000 1.100 201 S HN -0.223 nan 8.310 nan 0.000 0.465 202 F N 1.999 121.944 119.950 -0.008 0.000 2.407 202 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 202 F C 2.286 178.076 175.800 -0.015 0.000 1.097 202 F CA 1.396 59.392 58.000 -0.006 0.000 1.422 202 F CB -0.102 38.896 39.000 -0.003 0.000 1.067 202 F HN 0.828 nan 8.300 nan 0.000 0.539 203 D N -0.500 119.962 120.400 0.103 0.000 2.350 203 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 203 D C 0.804 177.105 176.300 0.003 0.000 1.031 203 D CA 0.383 54.415 54.000 0.054 0.000 0.861 203 D CB -0.376 40.448 40.800 0.040 0.000 0.926 203 D HN 0.274 nan 8.370 nan 0.000 0.520 204 S N 0.408 116.092 115.700 -0.027 0.000 2.584 204 S HA 0.016 4.486 4.470 -0.000 0.000 0.270 204 S C 1.120 175.663 174.600 -0.095 0.000 1.346 204 S CA -0.501 57.661 58.200 -0.063 0.000 1.018 204 S CB 1.854 65.005 63.200 -0.081 0.000 0.899 204 S HN -0.080 nan 8.310 nan 0.000 0.542 205 E N 1.568 121.695 120.200 -0.122 0.000 2.153 205 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 205 E C 1.854 178.267 176.600 -0.311 0.000 0.988 205 E CA 1.422 57.720 56.400 -0.169 0.000 0.811 205 E CB -0.478 29.132 29.700 -0.150 0.000 0.746 205 E HN 0.830 nan 8.360 nan 0.000 0.466 206 E N 1.127 121.091 120.200 -0.393 0.000 2.085 206 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 206 E C 1.992 178.331 176.600 -0.435 0.000 0.994 206 E CA 1.343 57.305 56.400 -0.730 0.000 0.801 206 E CB -0.293 29.155 29.700 -0.420 0.000 0.743 206 E HN 0.270 nan 8.360 nan 0.000 0.453 207 A N 1.429 124.133 122.820 -0.193 0.000 1.883 207 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 207 A C 1.886 179.431 177.584 -0.065 0.000 1.186 207 A CA 1.833 53.825 52.037 -0.075 0.000 0.624 207 A CB -0.388 18.602 19.000 -0.017 0.000 0.822 207 A HN 0.119 nan 8.150 nan 0.000 0.444 208 K N -0.231 120.112 120.400 -0.095 0.000 2.211 208 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 208 K C 1.637 178.189 176.600 -0.079 0.000 1.050 208 K CA 1.258 57.508 56.287 -0.062 0.000 0.945 208 K CB -0.117 32.346 32.500 -0.061 0.000 0.732 208 K HN 0.376 nan 8.250 nan 0.000 0.451 209 K N -0.024 120.266 120.400 -0.183 0.000 2.486 209 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 209 K C 0.647 177.243 176.600 -0.007 0.000 1.033 209 K CA 0.579 56.770 56.287 -0.159 0.000 1.004 209 K CB 0.381 32.641 32.500 -0.400 0.000 0.798 209 K HN 0.382 nan 8.250 nan 0.000 0.495 210 G N 1.637 110.441 108.800 0.007 0.000 2.171 210 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.238 210 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.238 210 G C 0.014 174.989 174.900 0.125 0.000 1.039 210 G CA -0.427 44.735 45.100 0.103 0.000 0.759 210 G HN 0.242 nan 8.290 nan 0.000 0.501 211 F N -0.611 119.178 119.950 -0.268 0.000 2.490 211 F HA 0.335 4.862 4.527 -0.000 0.000 0.336 211 F C 1.924 177.677 175.800 -0.079 0.000 1.178 211 F CA -0.338 57.416 58.000 -0.410 0.000 1.301 211 F CB 0.505 39.333 39.000 -0.287 0.000 1.175 211 F HN 0.315 nan 8.300 nan 0.000 0.593 212 C N 3.826 123.216 119.300 0.150 0.000 2.679 212 C HA 0.134 4.594 4.460 -0.000 0.000 0.417 212 C C 1.137 176.364 174.990 0.395 0.000 1.302 212 C CA -0.488 58.726 59.018 0.327 0.000 1.973 212 C CB -0.857 27.138 27.740 0.425 0.000 2.715 212 C HN 0.772 nan 8.230 nan 0.000 0.628 213 L N 5.114 126.546 121.223 0.347 0.000 2.700 213 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 213 L C 1.435 178.450 176.870 0.242 0.000 1.156 213 L CA -0.028 54.945 54.840 0.221 0.000 0.946 213 L CB -0.801 41.338 42.059 0.133 0.000 1.216 213 L HN 0.908 nan 8.230 nan 0.000 0.493 214 Y N 1.595 122.040 120.300 0.242 0.000 2.114 214 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 214 Y C 2.578 178.426 175.900 -0.086 0.000 1.165 214 Y CA 1.975 60.142 58.100 0.112 0.000 1.148 214 Y CB 0.335 38.923 38.460 0.214 0.000 0.972 214 Y HN 0.294 nan 8.280 nan 0.000 0.504 215 E N 0.125 120.202 120.200 -0.205 0.000 2.347 215 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 215 E C 1.317 177.807 176.600 -0.184 0.000 1.008 215 E CA 0.572 56.788 56.400 -0.307 0.000 0.852 215 E CB -0.134 29.420 29.700 -0.243 0.000 0.783 215 E HN 0.561 nan 8.360 nan 0.000 0.505 216 L N -0.501 120.651 121.223 -0.118 0.000 2.653 216 L HA 0.253 4.592 4.340 -0.000 0.000 0.232 216 L C 1.146 178.012 176.870 -0.007 0.000 1.169 216 L CA 0.406 55.194 54.840 -0.086 0.000 0.951 216 L CB 0.524 42.435 42.059 -0.247 0.000 1.181 216 L HN 0.317 nan 8.230 nan 0.000 0.460 217 G N -0.873 107.880 108.800 -0.079 0.000 2.176 217 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 217 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 217 G C 0.387 175.280 174.900 -0.012 0.000 0.986 217 G CA -0.102 44.959 45.100 -0.064 0.000 0.643 217 G HN 0.323 nan 8.290 nan 0.000 0.522 218 C N 1.857 121.184 119.300 0.044 0.000 2.523 218 C HA 0.428 4.888 4.460 -0.000 0.000 0.406 218 C C 1.597 176.681 174.990 0.156 0.000 1.449 218 C CA 0.433 59.524 59.018 0.121 0.000 1.588 218 C CB 0.022 27.887 27.740 0.208 0.000 2.514 218 C HN 0.364 nan 8.230 nan 0.000 0.606 219 K N 4.501 124.977 120.400 0.126 0.000 2.410 219 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 219 K C 1.837 178.492 176.600 0.091 0.000 1.023 219 K CA 0.688 57.044 56.287 0.116 0.000 1.149 219 K CB -0.427 32.138 32.500 0.109 0.000 0.859 219 K HN 0.991 nan 8.250 nan 0.000 0.514 220 G N 2.933 111.807 108.800 0.122 0.000 2.505 220 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 220 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 220 G C -1.032 173.865 174.900 -0.005 0.000 1.145 220 G CA 0.556 45.725 45.100 0.114 0.000 0.761 220 G HN 0.281 nan 8.290 nan 0.000 0.571 221 P HA -0.038 nan 4.420 nan 0.000 0.219 221 P C 1.578 178.763 177.300 -0.191 0.000 1.146 221 P CA 1.553 64.430 63.100 -0.371 0.000 0.808 221 P CB -0.070 31.307 31.700 -0.539 0.000 0.779 222 V N -6.464 113.398 119.914 -0.087 0.000 3.214 222 V HA 0.311 4.431 4.120 -0.000 0.000 0.330 222 V C 0.187 176.255 176.094 -0.043 0.000 1.403 222 V CA -0.044 62.225 62.300 -0.051 0.000 1.143 222 V CB -0.551 31.287 31.823 0.025 0.000 1.098 222 V HN -0.160 nan 8.190 nan 0.000 0.463 223 T N 1.052 115.542 114.554 -0.107 0.000 2.812 223 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 223 T C -1.213 173.423 174.700 -0.106 0.000 0.990 223 T CA -0.070 62.016 62.100 -0.023 0.000 0.960 223 T CB 1.265 70.145 68.868 0.021 0.000 0.948 223 T HN 0.292 nan 8.240 nan 0.000 0.438 224 Y N 3.561 123.917 120.300 0.094 0.000 2.404 224 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 224 Y C 0.786 176.814 175.900 0.213 0.000 0.970 224 Y CA -0.399 57.781 58.100 0.132 0.000 1.180 224 Y CB 0.746 39.295 38.460 0.149 0.000 1.138 224 Y HN 0.512 nan 8.280 nan 0.000 0.510 225 N N 1.167 119.979 118.700 0.187 0.000 3.185 225 N HA 0.094 4.834 4.740 -0.000 0.000 0.238 225 N C -0.817 174.640 175.510 -0.088 0.000 1.451 225 N CA -0.547 52.536 53.050 0.056 0.000 0.888 225 N CB 1.111 39.665 38.487 0.112 0.000 1.413 225 N HN 0.576 nan 8.380 nan 0.000 0.511 226 N N -0.499 118.080 118.700 -0.202 0.000 2.204 226 N HA 0.105 4.845 4.740 -0.000 0.000 0.219 226 N C 1.037 176.350 175.510 -0.328 0.000 1.151 226 N CA -0.085 52.823 53.050 -0.236 0.000 0.867 226 N CB -0.940 37.419 38.487 -0.213 0.000 1.043 226 N HN 0.451 nan 8.380 nan 0.000 0.516 227 C N 1.585 120.707 119.300 -0.296 0.000 2.304 227 C HA -0.168 4.292 4.460 -0.000 0.000 0.269 227 C C -0.106 174.445 174.990 -0.732 0.000 1.136 227 C CA 1.600 60.417 59.018 -0.335 0.000 1.796 227 C CB -1.538 26.245 27.740 0.071 0.000 2.017 227 C HN 0.417 nan 8.230 nan 0.000 0.431 228 P HA -0.100 nan 4.420 nan 0.000 0.221 228 P C 1.293 178.206 177.300 -0.646 0.000 1.150 228 P CA 1.713 63.949 63.100 -1.440 0.000 0.800 228 P CB -0.179 30.811 31.700 -1.184 0.000 0.787 229 K N 0.500 120.624 120.400 -0.460 0.000 2.116 229 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 229 K C 1.709 178.162 176.600 -0.244 0.000 1.052 229 K CA 1.382 57.498 56.287 -0.284 0.000 0.952 229 K CB -0.019 32.348 32.500 -0.220 0.000 0.729 229 K HN 0.068 nan 8.250 nan 0.000 0.446 230 V N -1.501 118.234 119.914 -0.297 0.000 3.645 230 V HA 0.281 4.400 4.120 -0.000 0.000 0.275 230 V C 0.460 176.388 176.094 -0.277 0.000 1.356 230 V CA -0.493 61.650 62.300 -0.261 0.000 1.051 230 V CB -0.732 30.927 31.823 -0.274 0.000 0.828 230 V HN 0.209 nan 8.190 nan 0.000 0.441 231 L N -1.343 119.687 121.223 -0.322 0.000 0.656 231 L HA -0.212 4.128 4.340 -0.000 0.000 0.356 231 L C -0.387 176.267 176.870 -0.359 0.000 1.039 231 L CA 0.727 55.460 54.840 -0.178 0.000 1.223 231 L CB -1.188 40.879 42.059 0.014 0.000 0.108 231 L HN 0.262 nan 8.230 nan 0.000 0.102 232 F N -0.127 119.857 119.950 0.057 0.000 2.492 232 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 232 F C 0.973 176.794 175.800 0.035 0.000 1.079 232 F CA -0.128 57.895 58.000 0.039 0.000 0.967 232 F CB 1.412 40.447 39.000 0.059 0.000 1.169 232 F HN 0.599 nan 8.300 nan 0.000 0.472 233 N N 0.652 119.456 118.700 0.173 0.000 2.678 233 N HA -0.314 4.425 4.740 -0.000 0.000 0.250 233 N C 0.006 175.560 175.510 0.074 0.000 1.136 233 N CA 0.983 54.099 53.050 0.110 0.000 0.757 233 N CB -1.185 37.378 38.487 0.126 0.000 1.135 233 N HN 0.673 nan 8.380 nan 0.000 0.565 234 Q N -3.883 115.945 119.800 0.047 0.000 2.416 234 Q HA -0.207 4.133 4.340 -0.000 0.000 0.235 234 Q C 0.760 176.793 176.000 0.054 0.000 0.773 234 Q CA 1.503 57.322 55.803 0.027 0.000 1.286 234 Q CB -1.749 27.000 28.738 0.017 0.000 1.556 234 Q HN 0.806 nan 8.270 nan 0.000 0.650 235 V N -6.034 113.935 119.914 0.091 0.000 3.408 235 V HA 0.530 4.650 4.120 -0.000 0.000 0.263 235 V C 0.479 176.660 176.094 0.144 0.000 1.503 235 V CA 0.531 62.891 62.300 0.100 0.000 1.046 235 V CB 1.030 32.905 31.823 0.086 0.000 0.851 235 V HN 0.227 nan 8.190 nan 0.000 0.435 236 N N -0.163 118.662 118.700 0.209 0.000 3.116 236 N HA 0.464 5.204 4.740 -0.000 0.000 0.244 236 N C -2.325 173.477 175.510 0.487 0.000 1.485 236 N CA 0.095 53.312 53.050 0.279 0.000 0.884 236 N CB 2.352 40.941 38.487 0.170 0.000 1.415 236 N HN 0.458 nan 8.380 nan 0.000 0.524 237 W N -0.170 121.229 121.300 0.164 0.000 3.074 237 W HA 0.507 5.167 4.660 -0.000 0.000 0.332 237 W C -2.558 174.022 176.519 0.102 0.000 1.253 237 W CA -1.190 56.281 57.345 0.210 0.000 1.180 237 W CB -0.570 29.061 29.460 0.284 0.000 1.445 237 W HN 0.328 nan 8.180 nan 0.000 0.573 238 P HA -0.206 nan 4.420 nan 0.000 0.215 238 P C 1.818 178.846 177.300 -0.453 0.000 1.157 238 P CA 2.257 65.222 63.100 -0.226 0.000 0.874 238 P CB 0.296 31.927 31.700 -0.116 0.000 0.790 239 V N -0.395 118.891 119.914 -1.046 0.000 2.427 239 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 239 V C 2.666 178.356 176.094 -0.673 0.000 1.051 239 V CA 1.735 63.496 62.300 -0.898 0.000 1.048 239 V CB -1.204 29.935 31.823 -1.139 0.000 0.666 239 V HN 0.189 nan 8.190 nan 0.000 0.456 240 Q N 0.190 119.420 119.800 -0.951 0.000 2.181 240 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 240 Q C 1.805 177.712 176.000 -0.155 0.000 0.980 240 Q CA 1.819 57.428 55.803 -0.323 0.000 0.862 240 Q CB -0.184 28.493 28.738 -0.101 0.000 0.905 240 Q HN 0.644 nan 8.270 nan 0.000 0.429 241 A N -0.614 122.096 122.820 -0.183 0.000 2.370 241 A HA 0.360 4.680 4.320 -0.000 0.000 0.238 241 A C 1.180 178.753 177.584 -0.019 0.000 1.289 241 A CA 0.603 52.598 52.037 -0.069 0.000 0.885 241 A CB -0.381 18.580 19.000 -0.065 0.000 0.961 241 A HN 0.571 nan 8.150 nan 0.000 0.499 242 G N -0.911 107.875 108.800 -0.025 0.000 2.143 242 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 242 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 242 G C 0.033 175.049 174.900 0.193 0.000 0.991 242 G CA 0.482 45.629 45.100 0.079 0.000 0.689 242 G HN 0.850 nan 8.290 nan 0.000 0.522 243 H N 0.838 119.914 119.070 0.009 0.000 2.524 243 H HA 0.504 5.059 4.556 -0.000 0.000 0.353 243 H C -2.487 172.848 175.328 0.010 0.000 1.136 243 H CA -1.519 54.569 56.048 0.067 0.000 1.193 243 H CB 2.831 32.554 29.762 -0.066 0.000 1.558 243 H HN 0.121 nan 8.280 nan 0.000 0.515 244 P HA -0.038 nan 4.420 nan 0.000 0.269 244 P C 0.250 177.606 177.300 0.094 0.000 1.209 244 P CA -0.192 62.921 63.100 0.022 0.000 0.776 244 P CB 0.807 32.471 31.700 -0.060 0.000 0.876 245 C N 3.922 123.269 119.300 0.078 0.000 2.657 245 C HA 0.088 4.548 4.460 -0.000 0.000 0.420 245 C C 2.016 177.022 174.990 0.028 0.000 1.323 245 C CA -0.004 59.060 59.018 0.077 0.000 1.894 245 C CB -1.634 26.197 27.740 0.150 0.000 2.681 245 C HN 0.539 nan 8.230 nan 0.000 0.613 246 L N 4.335 125.523 121.223 -0.059 0.000 2.590 246 L HA 0.283 4.622 4.340 -0.000 0.000 0.227 246 L C 1.971 178.872 176.870 0.050 0.000 1.099 246 L CA 0.798 55.584 54.840 -0.090 0.000 0.872 246 L CB -0.509 41.292 42.059 -0.430 0.000 1.088 246 L HN 1.095 nan 8.230 nan 0.000 0.479 247 G N 0.407 109.159 108.800 -0.080 0.000 2.149 247 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.235 247 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.235 247 G C 0.900 175.481 174.900 -0.531 0.000 1.018 247 G CA 0.293 45.322 45.100 -0.120 0.000 0.728 247 G HN 0.524 nan 8.290 nan 0.000 0.508 248 C N -0.265 118.504 119.300 -0.884 0.000 2.449 248 C HA 0.355 4.815 4.460 -0.000 0.000 0.283 248 C C 2.879 177.290 174.990 -0.965 0.000 1.453 248 C CA 1.380 59.255 59.018 -1.905 0.000 1.779 248 C CB -0.976 26.126 27.740 -1.062 0.000 1.779 248 C HN 1.326 nan 8.230 nan 0.000 0.546 249 S N -0.354 115.125 115.700 -0.369 0.000 2.593 249 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 249 S C 0.276 174.894 174.600 0.029 0.000 0.966 249 S CA 0.138 58.319 58.200 -0.031 0.000 0.914 249 S CB -0.413 62.898 63.200 0.184 0.000 0.776 249 S HN 0.707 nan 8.310 nan 0.000 0.523 250 E N 3.053 123.215 120.200 -0.065 0.000 2.231 250 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 250 E C -2.815 173.778 176.600 -0.010 0.000 0.999 250 E CA -2.888 53.501 56.400 -0.018 0.000 0.827 250 E CB 0.831 30.543 29.700 0.019 0.000 1.101 250 E HN 0.211 nan 8.360 nan 0.000 0.393 251 P HA -0.016 nan 4.420 nan 0.000 0.265 251 P C -0.333 176.960 177.300 -0.012 0.000 1.193 251 P CA 0.220 63.060 63.100 -0.435 0.000 0.765 251 P CB 0.354 31.484 31.700 -0.949 0.000 0.823 252 D N 0.589 121.088 120.400 0.164 0.000 3.012 252 D HA -0.233 4.407 4.640 -0.000 0.000 0.222 252 D C 0.818 177.203 176.300 0.142 0.000 1.167 252 D CA 0.881 54.978 54.000 0.162 0.000 0.854 252 D CB -1.896 38.950 40.800 0.077 0.000 1.107 252 D HN 0.592 nan 8.370 nan 0.000 0.421 253 F N -1.801 118.138 119.950 -0.018 0.000 2.250 253 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 253 F C 2.077 177.819 175.800 -0.097 0.000 1.077 253 F CA 0.644 58.582 58.000 -0.102 0.000 1.348 253 F CB -0.856 38.039 39.000 -0.174 0.000 1.040 253 F HN 0.040 nan 8.300 nan 0.000 0.509 254 W N 1.252 122.236 121.300 -0.527 0.000 2.421 254 W HA -0.083 4.577 4.660 -0.000 0.000 0.270 254 W C 1.559 177.912 176.519 -0.277 0.000 1.233 254 W CA 0.991 58.052 57.345 -0.473 0.000 1.226 254 W CB -0.201 29.017 29.460 -0.404 0.000 1.121 254 W HN 0.089 nan 8.180 nan 0.000 0.579 255 D N -2.153 118.255 120.400 0.013 0.000 2.454 255 D HA -0.017 4.623 4.640 -0.000 0.000 0.214 255 D C 2.089 178.369 176.300 -0.034 0.000 1.088 255 D CA 1.475 55.468 54.000 -0.013 0.000 0.855 255 D CB -0.047 40.767 40.800 0.024 0.000 1.025 255 D HN 0.165 nan 8.370 nan 0.000 0.502 256 T N -2.000 112.548 114.554 -0.011 0.000 3.040 256 T HA 0.075 4.425 4.350 -0.000 0.000 0.252 256 T C 1.593 176.290 174.700 -0.006 0.000 1.064 256 T CA 0.150 62.251 62.100 0.002 0.000 1.110 256 T CB 0.154 69.041 68.868 0.031 0.000 0.921 256 T HN -0.143 nan 8.240 nan 0.000 0.480 257 M N 2.875 122.472 119.600 -0.006 0.000 2.428 257 M HA 0.255 4.735 4.480 -0.000 0.000 0.239 257 M C 0.594 176.776 176.300 -0.198 0.000 1.121 257 M CA 0.266 55.577 55.300 0.018 0.000 1.019 257 M CB -0.417 32.330 32.600 0.245 0.000 1.485 257 M HN 0.396 nan 8.290 nan 0.000 0.484 258 T N -0.561 113.763 114.554 -0.384 0.000 2.934 258 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 258 T C -2.549 172.017 174.700 -0.223 0.000 1.005 258 T CA -1.681 60.096 62.100 -0.540 0.000 1.041 258 T CB 0.885 69.384 68.868 -0.615 0.000 1.042 258 T HN -0.033 nan 8.240 nan 0.000 0.505 259 P HA 0.202 nan 4.420 nan 0.000 0.269 259 P C -0.039 177.214 177.300 -0.079 0.000 1.209 259 P CA -0.410 62.618 63.100 -0.120 0.000 0.776 259 P CB 0.208 31.915 31.700 0.011 0.000 0.876 260 F N -0.162 119.830 119.950 0.069 0.000 2.367 260 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 260 F C 1.458 177.141 175.800 -0.195 0.000 1.094 260 F CA 1.065 59.021 58.000 -0.074 0.000 1.409 260 F CB -0.725 38.191 39.000 -0.140 0.000 1.064 260 F HN 0.372 nan 8.300 nan 0.000 0.528 261 Y N -0.177 120.258 120.300 0.224 0.000 2.532 261 Y HA 0.251 4.801 4.550 -0.000 0.000 0.283 261 Y C 0.258 176.178 175.900 0.034 0.000 1.181 261 Y CA -0.285 57.894 58.100 0.133 0.000 1.256 261 Y CB -0.476 38.078 38.460 0.157 0.000 1.112 261 Y HN 0.002 nan 8.280 nan 0.000 0.521 262 E N -0.767 119.489 120.200 0.094 0.000 2.410 262 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 262 E C 0.027 176.580 176.600 -0.077 0.000 0.937 262 E CA -0.684 55.713 56.400 -0.005 0.000 0.793 262 E CB 1.341 31.042 29.700 0.001 0.000 1.314 262 E HN -0.005 nan 8.360 nan 0.000 0.447 263 Q N -0.197 119.515 119.800 -0.147 0.000 2.247 263 Q HA 0.192 4.532 4.340 -0.000 0.000 0.211 263 Q C 0.574 176.512 176.000 -0.103 0.000 0.861 263 Q CA -0.007 55.690 55.803 -0.176 0.000 0.949 263 Q CB 1.210 29.739 28.738 -0.348 0.000 1.115 263 Q HN 0.639 nan 8.270 nan 0.000 0.507 264 G N 0.000 108.753 108.800 -0.078 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 264 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925