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 2r7i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKXXXXXYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPXXRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 G N 2.144 110.958 108.800 0.023 0.000 2.674 3 G HA2 0.038 4.003 3.960 0.009 0.000 0.686 3 G HA3 0.038 4.003 3.960 0.009 0.000 0.686 3 G C -3.208 171.722 174.900 0.049 0.000 1.195 3 G CA -0.426 44.689 45.100 0.026 0.000 0.776 3 G HN 0.289 nan 8.290 nan 0.000 0.654 4 P HA 0.322 nan 4.420 nan 0.000 0.265 4 P C 0.572 177.973 177.300 0.168 0.000 1.193 4 P CA -0.066 63.119 63.100 0.141 0.000 0.765 4 P CB 0.998 32.766 31.700 0.115 0.000 0.823 5 V N 6.210 126.270 119.914 0.244 0.000 2.585 5 V HA 0.071 4.196 4.120 0.009 0.000 0.296 5 V C -1.259 175.055 176.094 0.368 0.000 1.035 5 V CA -0.938 61.510 62.300 0.246 0.000 1.084 5 V CB 0.040 31.983 31.823 0.200 0.000 0.953 5 V HN 0.646 nan 8.190 nan 0.000 0.483 6 P HA 0.194 nan 4.420 nan 0.000 0.272 6 P C -0.570 176.941 177.300 0.352 0.000 1.240 6 P CA -0.115 63.124 63.100 0.232 0.000 0.791 6 P CB 1.078 32.854 31.700 0.126 0.000 0.978 7 S N 0.294 116.201 115.700 0.346 0.000 2.564 7 S HA 0.671 5.147 4.470 0.009 0.000 0.274 7 S C -0.981 173.803 174.600 0.306 0.000 1.124 7 S CA -0.709 57.729 58.200 0.396 0.000 0.869 7 S CB 1.361 64.905 63.200 0.573 0.000 1.105 7 S HN 0.273 nan 8.310 nan 0.000 0.472 8 R N 1.278 121.944 120.500 0.277 0.000 2.803 8 R HA 0.790 5.135 4.340 0.009 0.000 0.276 8 R C -0.451 175.973 176.300 0.206 0.000 0.978 8 R CA -0.357 55.900 56.100 0.261 0.000 0.939 8 R CB 1.593 32.013 30.300 0.201 0.000 1.179 8 R HN 0.851 nan 8.270 nan 0.000 0.472 9 A N 2.022 124.923 122.820 0.136 0.000 2.488 9 A HA 0.141 4.466 4.320 0.009 0.000 0.249 9 A C 0.965 178.592 177.584 0.072 0.000 1.083 9 A CA -0.008 52.014 52.037 -0.025 0.000 0.768 9 A CB 0.181 18.964 19.000 -0.362 0.000 1.017 9 A HN 0.829 nan 8.150 nan 0.000 0.496 10 R N 0.933 121.473 120.500 0.065 0.000 2.193 10 R HA -0.020 4.325 4.340 0.009 0.000 0.229 10 R C 0.478 176.778 176.300 -0.000 0.000 1.110 10 R CA 1.708 57.835 56.100 0.045 0.000 0.988 10 R CB -0.274 30.051 30.300 0.042 0.000 0.871 10 R HN 0.826 nan 8.270 nan 0.000 0.458 11 V N -5.902 114.000 119.914 -0.020 0.000 3.181 11 V HA 0.300 4.426 4.120 0.009 0.000 0.308 11 V C -0.677 175.383 176.094 -0.056 0.000 1.214 11 V CA -1.358 60.839 62.300 -0.172 0.000 1.053 11 V CB 1.143 32.703 31.823 -0.439 0.000 1.069 11 V HN 0.312 nan 8.190 nan 0.000 0.441 12 Y N -0.200 120.123 120.300 0.039 0.000 3.220 12 Y HA -0.259 4.296 4.550 0.009 0.000 0.214 12 Y C 1.621 177.669 175.900 0.246 0.000 1.166 12 Y CA 1.088 59.228 58.100 0.066 0.000 1.264 12 Y CB -2.888 35.491 38.460 -0.135 0.000 1.324 12 Y HN 0.882 nan 8.280 nan 0.000 0.586 13 T N -1.751 112.992 114.554 0.314 0.000 2.746 13 T HA -0.164 4.191 4.350 0.009 0.000 0.267 13 T C 1.231 176.122 174.700 0.318 0.000 1.039 13 T CA 1.696 64.016 62.100 0.367 0.000 1.142 13 T CB 0.011 69.025 68.868 0.242 0.000 0.866 13 T HN 0.475 nan 8.240 nan 0.000 0.444 14 D N 0.738 121.237 120.400 0.166 0.000 2.469 14 D HA 0.150 4.795 4.640 0.009 0.000 0.215 14 D C 2.153 178.369 176.300 -0.141 0.000 1.154 14 D CA 0.123 54.086 54.000 -0.062 0.000 0.832 14 D CB 0.521 41.194 40.800 -0.212 0.000 1.008 14 D HN 0.348 nan 8.370 nan 0.000 0.506 15 V N -0.406 119.567 119.914 0.099 0.000 2.370 15 V HA -0.288 3.837 4.120 0.009 0.000 0.252 15 V C 1.802 177.918 176.094 0.037 0.000 1.068 15 V CA 1.582 63.951 62.300 0.116 0.000 1.061 15 V CB -0.551 31.361 31.823 0.149 0.000 0.656 15 V HN 0.039 nan 8.190 nan 0.000 0.455 16 N N 0.775 119.488 118.700 0.022 0.000 2.207 16 N HA -0.077 4.668 4.740 0.009 0.000 0.182 16 N C 1.947 177.427 175.510 -0.049 0.000 1.020 16 N CA 2.045 55.102 53.050 0.012 0.000 0.858 16 N CB -0.756 37.658 38.487 -0.121 0.000 0.991 16 N HN 0.653 nan 8.380 nan 0.000 0.427 17 T N 0.170 114.623 114.554 -0.169 0.000 2.737 17 T HA -0.141 4.214 4.350 0.009 0.000 0.269 17 T C 1.224 175.913 174.700 -0.017 0.000 1.040 17 T CA 1.367 63.366 62.100 -0.168 0.000 1.142 17 T CB -0.472 68.227 68.868 -0.281 0.000 0.861 17 T HN 0.539 nan 8.240 nan 0.000 0.456 18 H N -0.040 119.079 119.070 0.082 0.000 2.547 18 H HA 0.257 4.818 4.556 0.009 0.000 0.266 18 H C 1.084 176.456 175.328 0.073 0.000 0.988 18 H CA -0.211 55.880 56.048 0.072 0.000 1.147 18 H CB 0.270 30.063 29.762 0.051 0.000 1.365 18 H HN 0.140 nan 8.280 nan 0.000 0.589 19 R N 1.049 121.666 120.500 0.195 0.000 2.674 19 R HA 0.249 4.594 4.340 0.009 0.000 0.266 19 R C -2.443 173.996 176.300 0.232 0.000 1.016 19 R CA -2.061 54.128 56.100 0.149 0.000 1.062 19 R CB 0.398 30.709 30.300 0.019 0.000 1.142 19 R HN -0.008 nan 8.270 nan 0.000 0.517 20 P HA -0.018 nan 4.420 nan 0.000 0.265 20 P C 0.045 177.343 177.300 -0.003 0.000 1.193 20 P CA 0.196 63.347 63.100 0.085 0.000 0.765 20 P CB 0.546 32.277 31.700 0.051 0.000 0.823 21 R N 2.376 122.795 120.500 -0.135 0.000 2.140 21 R HA -0.276 4.070 4.340 0.009 0.000 0.250 21 R C 1.382 177.167 176.300 -0.858 0.000 1.150 21 R CA 1.992 57.718 56.100 -0.623 0.000 0.966 21 R CB -0.165 29.879 30.300 -0.428 0.000 0.869 21 R HN 0.488 nan 8.270 nan 0.000 0.445 22 E N -0.829 119.137 120.200 -0.389 0.000 2.118 22 E HA -0.247 4.108 4.350 0.009 0.000 0.195 22 E C 1.542 177.993 176.600 -0.249 0.000 0.992 22 E CA 1.575 57.813 56.400 -0.270 0.000 0.804 22 E CB -0.399 29.244 29.700 -0.096 0.000 0.741 22 E HN 0.473 nan 8.360 nan 0.000 0.458 23 Y N 0.253 120.383 120.300 -0.284 0.000 2.165 23 Y HA -0.245 4.311 4.550 0.009 0.000 0.286 23 Y C 1.714 177.501 175.900 -0.188 0.000 1.155 23 Y CA 2.040 60.083 58.100 -0.096 0.000 1.164 23 Y CB 0.017 38.535 38.460 0.097 0.000 0.978 23 Y HN 0.280 nan 8.280 nan 0.000 0.513 24 W N -1.758 119.386 121.300 -0.259 0.000 2.901 24 W HA 0.243 4.908 4.660 0.008 0.000 0.281 24 W C 0.044 176.200 176.519 -0.606 0.000 1.167 24 W CA 0.239 57.033 57.345 -0.918 0.000 1.506 24 W CB -0.750 28.435 29.460 -0.458 0.000 0.985 24 W HN -0.020 nan 8.180 nan 0.000 0.590 25 D N 2.533 122.435 120.400 -0.831 0.000 2.541 25 D HA -0.044 4.601 4.640 0.009 0.000 0.231 25 D C 0.945 177.015 176.300 -0.383 0.000 1.163 25 D CA -0.205 53.399 54.000 -0.660 0.000 1.077 25 D CB -0.660 39.611 40.800 -0.882 0.000 1.110 25 D HN 0.351 nan 8.370 nan 0.000 0.499 26 Y N 0.178 120.392 120.300 -0.143 0.000 2.519 26 Y HA 0.231 4.786 4.550 0.009 0.000 0.287 26 Y C 1.605 177.527 175.900 0.036 0.000 1.128 26 Y CA -0.051 58.024 58.100 -0.041 0.000 1.282 26 Y CB -0.249 38.240 38.460 0.049 0.000 1.027 26 Y HN 0.133 nan 8.280 nan 0.000 0.551 27 E N 1.110 121.192 120.200 -0.197 0.000 2.209 27 E HA -0.158 4.197 4.350 0.009 0.000 0.196 27 E C 1.730 178.341 176.600 0.018 0.000 0.993 27 E CA 1.534 57.915 56.400 -0.031 0.000 0.819 27 E CB -0.103 29.512 29.700 -0.142 0.000 0.745 27 E HN 0.627 nan 8.360 nan 0.000 0.477 28 S N -0.312 115.370 115.700 -0.031 0.000 2.597 28 S HA -0.016 4.459 4.470 0.009 0.000 0.224 28 S C 0.423 175.036 174.600 0.022 0.000 0.955 28 S CA -0.474 57.710 58.200 -0.026 0.000 0.933 28 S CB -0.151 62.996 63.200 -0.087 0.000 0.788 28 S HN 0.238 nan 8.310 nan 0.000 0.488 29 H N 1.184 120.242 119.070 -0.020 0.000 2.764 29 H HA 0.334 4.896 4.556 0.009 0.000 0.341 29 H C -1.018 174.301 175.328 -0.015 0.000 1.072 29 H CA -0.002 56.034 56.048 -0.019 0.000 1.444 29 H CB 0.973 30.742 29.762 0.012 0.000 1.458 29 H HN 0.097 nan 8.280 nan 0.000 0.572 30 V N 7.223 126.801 119.914 -0.559 0.000 2.333 30 V HA 0.074 4.199 4.120 0.009 0.000 0.274 30 V C 0.054 175.761 176.094 -0.645 0.000 1.028 30 V CA -0.628 61.416 62.300 -0.428 0.000 0.851 30 V CB 1.035 32.711 31.823 -0.245 0.000 1.000 30 V HN 0.463 nan 8.190 nan 0.000 0.456 31 V N 5.508 125.151 119.914 -0.451 0.000 2.465 31 V HA 0.385 4.511 4.120 0.009 0.000 0.279 31 V C 0.139 175.875 176.094 -0.597 0.000 1.045 31 V CA -0.665 61.290 62.300 -0.575 0.000 0.938 31 V CB 1.278 32.670 31.823 -0.718 0.000 0.986 31 V HN 1.018 nan 8.190 nan 0.000 0.467 32 E N 3.484 123.350 120.200 -0.558 0.000 2.145 32 E HA 0.479 4.834 4.350 0.009 0.000 0.270 32 E C -1.661 174.710 176.600 -0.382 0.000 0.906 32 E CA -0.642 55.543 56.400 -0.359 0.000 0.761 32 E CB 1.103 30.711 29.700 -0.153 0.000 1.116 32 E HN 0.611 nan 8.360 nan 0.000 0.408 33 W N 2.015 123.312 121.300 -0.005 0.000 2.381 33 W HA 0.552 5.217 4.660 0.008 0.000 0.329 33 W C 0.785 177.314 176.519 0.016 0.000 1.157 33 W CA -0.550 56.799 57.345 0.006 0.000 1.240 33 W CB 1.167 30.631 29.460 0.006 0.000 1.199 33 W HN 0.688 nan 8.180 nan 0.000 0.579 34 G N 1.316 110.266 108.800 0.251 0.000 2.531 34 G HA2 0.408 4.373 3.960 0.009 0.000 0.313 34 G HA3 0.408 4.373 3.960 0.009 0.000 0.313 34 G C -0.807 174.208 174.900 0.192 0.000 1.238 34 G CA -1.098 44.112 45.100 0.184 0.000 0.994 34 G HN 0.562 nan 8.290 nan 0.000 0.493 35 N N -1.203 117.579 118.700 0.137 0.000 2.456 35 N HA 0.159 4.904 4.740 0.009 0.000 0.288 35 N C 0.612 176.212 175.510 0.151 0.000 1.059 35 N CA -0.735 52.382 53.050 0.111 0.000 0.946 35 N CB 2.086 40.609 38.487 0.060 0.000 1.150 35 N HN 0.608 nan 8.380 nan 0.000 0.479 36 Q N 0.376 120.265 119.800 0.148 0.000 2.437 36 Q HA -0.116 4.229 4.340 0.009 0.000 0.210 36 Q C -0.160 175.946 176.000 0.177 0.000 0.972 36 Q CA 0.911 56.846 55.803 0.220 0.000 0.903 36 Q CB -0.008 28.803 28.738 0.122 0.000 0.967 36 Q HN 0.591 nan 8.270 nan 0.000 0.486 37 D N 0.728 121.176 120.400 0.079 0.000 2.390 37 D HA -0.096 4.549 4.640 0.009 0.000 0.235 37 D C 0.180 176.460 176.300 -0.033 0.000 1.040 37 D CA 0.584 54.598 54.000 0.024 0.000 0.923 37 D CB 0.124 40.929 40.800 0.008 0.000 0.886 37 D HN 0.324 nan 8.370 nan 0.000 0.532 38 D N -1.120 119.228 120.400 -0.087 0.000 2.354 38 D HA 0.001 4.646 4.640 0.009 0.000 0.209 38 D C -0.215 175.760 176.300 -0.540 0.000 1.015 38 D CA 0.385 54.173 54.000 -0.352 0.000 0.867 38 D CB 0.295 40.769 40.800 -0.544 0.000 0.933 38 D HN 0.252 nan 8.370 nan 0.000 0.520 39 Y N 0.370 120.676 120.300 0.010 0.000 2.446 39 Y HA 0.477 5.033 4.550 0.009 0.000 0.345 39 Y C 0.144 176.043 175.900 -0.002 0.000 0.984 39 Y CA -1.018 57.089 58.100 0.012 0.000 1.058 39 Y CB 1.472 39.945 38.460 0.021 0.000 1.220 39 Y HN -0.381 nan 8.280 nan 0.000 0.455 40 Q N 2.532 122.419 119.800 0.146 0.000 2.316 40 Q HA 0.417 4.762 4.340 0.009 0.000 0.264 40 Q C -1.388 174.653 176.000 0.068 0.000 0.987 40 Q CA -1.247 54.600 55.803 0.072 0.000 0.852 40 Q CB 2.301 31.065 28.738 0.043 0.000 1.287 40 Q HN 0.435 nan 8.270 nan 0.000 0.448 41 L N 2.894 124.117 121.223 -0.001 0.000 2.360 41 L HA 0.066 4.411 4.340 0.009 0.000 0.276 41 L C 0.770 177.657 176.870 0.029 0.000 1.121 41 L CA 0.532 55.353 54.840 -0.031 0.000 0.845 41 L CB 0.965 42.874 42.059 -0.251 0.000 1.143 41 L HN 0.620 nan 8.230 nan 0.000 0.452 42 V N 3.953 123.924 119.914 0.095 0.000 2.635 42 V HA 0.259 4.384 4.120 0.009 0.000 0.233 42 V C 1.118 177.289 176.094 0.128 0.000 1.097 42 V CA 0.556 62.918 62.300 0.102 0.000 1.134 42 V CB 0.032 31.923 31.823 0.114 0.000 0.841 42 V HN 0.790 nan 8.190 nan 0.000 0.496 43 R N -0.533 120.073 120.500 0.176 0.000 3.076 43 R HA 0.573 4.918 4.340 0.009 0.000 0.239 43 R C -0.703 175.765 176.300 0.279 0.000 1.392 43 R CA -0.926 55.282 56.100 0.180 0.000 1.044 43 R CB 1.153 31.523 30.300 0.117 0.000 1.389 43 R HN 0.004 nan 8.270 nan 0.000 0.498 51 S N 0.939 116.558 115.700 -0.135 0.000 2.278 51 S HA 0.525 5.000 4.470 0.009 0.000 0.218 51 S C 1.108 175.614 174.600 -0.157 0.000 1.345 51 S CA 0.667 58.799 58.200 -0.113 0.000 1.006 51 S CB -0.568 62.585 63.200 -0.079 0.000 0.811 51 S HN 1.950 nan 8.310 nan 0.000 0.459 52 E N 0.431 120.562 120.200 -0.115 0.000 1.979 52 E HA 0.511 4.866 4.350 0.009 0.000 0.285 52 E C -0.292 176.179 176.600 -0.215 0.000 1.188 52 E CA -0.242 56.068 56.400 -0.151 0.000 1.214 52 E CB -0.942 28.787 29.700 0.049 0.000 1.210 52 E HN 1.546 nan 8.360 nan 0.000 0.477 53 V N -0.848 118.784 119.914 -0.469 0.000 2.823 53 V HA 0.966 5.092 4.120 0.009 0.000 0.312 53 V C -1.146 174.550 176.094 -0.663 0.000 1.072 53 V CA -1.017 61.077 62.300 -0.344 0.000 0.937 53 V CB 1.531 33.266 31.823 -0.148 0.000 1.013 53 V HN 0.413 nan 8.190 nan 0.000 0.430 54 F N 1.396 121.352 119.950 0.011 0.000 2.599 54 F HA 0.595 5.127 4.527 0.008 0.000 0.311 54 F C 0.047 175.856 175.800 0.014 0.000 1.076 54 F CA -0.622 57.387 58.000 0.014 0.000 0.937 54 F CB 1.998 41.012 39.000 0.023 0.000 1.282 54 F HN 0.718 nan 8.300 nan 0.000 0.460 55 E N 1.382 121.709 120.200 0.210 0.000 2.313 55 E HA 0.675 5.030 4.350 0.009 0.000 0.276 55 E C -1.097 175.618 176.600 0.192 0.000 1.031 55 E CA -0.281 56.217 56.400 0.162 0.000 0.857 55 E CB 1.054 30.847 29.700 0.154 0.000 1.040 55 E HN 0.749 nan 8.360 nan 0.000 0.408 56 A N 4.244 127.173 122.820 0.182 0.000 2.569 56 A HA 0.666 4.992 4.320 0.009 0.000 0.290 56 A C -0.907 176.798 177.584 0.201 0.000 1.136 56 A CA -0.883 51.260 52.037 0.177 0.000 0.710 56 A CB 0.948 20.047 19.000 0.166 0.000 1.303 56 A HN 0.655 nan 8.150 nan 0.000 0.413 57 I N -1.491 119.194 120.570 0.191 0.000 2.846 57 I HA 0.559 4.734 4.170 0.009 0.000 0.307 57 I C -0.713 175.512 176.117 0.180 0.000 1.053 57 I CA -0.946 60.455 61.300 0.169 0.000 1.050 57 I CB 2.085 40.143 38.000 0.098 0.000 1.239 57 I HN 0.488 nan 8.210 nan 0.000 0.439 58 N N 3.850 122.619 118.700 0.116 0.000 2.437 58 N HA 0.250 4.996 4.740 0.009 0.000 0.243 58 N C 0.379 175.847 175.510 -0.070 0.000 1.041 58 N CA -0.488 52.536 53.050 -0.044 0.000 0.940 58 N CB 0.958 39.434 38.487 -0.018 0.000 1.133 58 N HN 0.749 nan 8.380 nan 0.000 0.506 59 I N 0.943 121.448 120.570 -0.108 0.000 3.551 59 I HA 0.095 4.270 4.170 0.009 0.000 0.307 59 I C 0.547 176.621 176.117 -0.073 0.000 1.215 59 I CA 0.511 61.772 61.300 -0.067 0.000 1.195 59 I CB -0.520 37.446 38.000 -0.055 0.000 0.998 59 I HN 0.223 nan 8.210 nan 0.000 0.510 60 T N -1.284 113.219 114.554 -0.086 0.000 3.009 60 T HA 0.242 4.597 4.350 0.009 0.000 0.267 60 T C 0.656 175.330 174.700 -0.043 0.000 0.942 60 T CA 0.135 62.194 62.100 -0.067 0.000 0.883 60 T CB -0.097 68.718 68.868 -0.088 0.000 1.192 60 T HN 0.471 nan 8.240 nan 0.000 0.524 61 N N 0.786 119.465 118.700 -0.034 0.000 2.167 61 N HA 0.229 4.974 4.740 0.009 0.000 0.234 61 N C -0.233 175.277 175.510 0.000 0.000 1.312 61 N CA -0.462 52.581 53.050 -0.012 0.000 0.861 61 N CB 0.005 38.489 38.487 -0.004 0.000 1.217 61 N HN -0.062 nan 8.380 nan 0.000 0.504 62 N N 1.189 119.889 118.700 -0.000 0.000 2.708 62 N HA -0.234 4.511 4.740 0.009 0.000 0.251 62 N C -1.099 174.427 175.510 0.026 0.000 1.017 62 N CA 0.843 53.900 53.050 0.012 0.000 0.742 62 N CB -0.629 37.862 38.487 0.006 0.000 0.943 62 N HN 0.565 nan 8.380 nan 0.000 0.539 63 E N 0.317 120.543 120.200 0.044 0.000 2.175 63 E HA 0.238 4.593 4.350 0.009 0.000 0.278 63 E C -0.458 176.206 176.600 0.107 0.000 0.969 63 E CA -0.821 55.617 56.400 0.064 0.000 0.796 63 E CB 0.674 30.417 29.700 0.073 0.000 1.104 63 E HN 0.028 nan 8.360 nan 0.000 0.395 64 K N 2.111 122.568 120.400 0.095 0.000 2.379 64 K HA 0.169 4.494 4.320 0.009 0.000 0.284 64 K C -0.367 176.401 176.600 0.280 0.000 1.044 64 K CA -0.114 56.275 56.287 0.170 0.000 0.974 64 K CB 0.927 33.443 32.500 0.027 0.000 0.962 64 K HN 0.322 nan 8.250 nan 0.000 0.474 65 V N -0.749 119.339 119.914 0.291 0.000 3.167 65 V HA 0.675 4.801 4.120 0.009 0.000 0.310 65 V C -0.908 175.269 176.094 0.137 0.000 1.207 65 V CA -1.056 61.375 62.300 0.218 0.000 1.059 65 V CB 2.202 34.131 31.823 0.176 0.000 1.079 65 V HN 0.270 nan 8.190 nan 0.000 0.446 66 V N 1.413 121.379 119.914 0.088 0.000 2.448 66 V HA 0.578 4.703 4.120 0.009 0.000 0.295 66 V C -0.360 175.814 176.094 0.134 0.000 1.025 66 V CA -0.425 61.921 62.300 0.076 0.000 0.859 66 V CB 1.664 33.496 31.823 0.015 0.000 0.988 66 V HN 0.775 nan 8.190 nan 0.000 0.431 67 V N 5.343 125.332 119.914 0.124 0.000 2.398 67 V HA 0.458 4.583 4.120 0.009 0.000 0.286 67 V C 0.054 176.272 176.094 0.207 0.000 1.026 67 V CA -0.747 61.611 62.300 0.097 0.000 0.868 67 V CB 1.679 33.513 31.823 0.018 0.000 0.982 67 V HN 0.830 nan 8.190 nan 0.000 0.443 68 K N 6.197 126.718 120.400 0.203 0.000 2.473 68 K HA 0.498 4.823 4.320 0.009 0.000 0.246 68 K C -0.712 175.991 176.600 0.173 0.000 1.011 68 K CA -0.561 55.848 56.287 0.204 0.000 0.984 68 K CB 0.681 33.343 32.500 0.271 0.000 1.250 68 K HN 0.650 nan 8.250 nan 0.000 0.454 69 I N 5.826 126.513 120.570 0.194 0.000 2.505 69 I HA 0.016 4.192 4.170 0.009 0.000 0.287 69 I C 0.470 176.659 176.117 0.120 0.000 1.104 69 I CA -0.221 61.173 61.300 0.156 0.000 1.387 69 I CB 0.341 38.458 38.000 0.195 0.000 1.404 69 I HN 0.431 nan 8.210 nan 0.000 0.528 70 L N 7.154 128.440 121.223 0.104 0.000 2.464 70 L HA 0.234 4.579 4.340 0.009 0.000 0.264 70 L C 0.511 177.420 176.870 0.065 0.000 1.199 70 L CA -0.244 54.649 54.840 0.088 0.000 0.818 70 L CB 0.275 42.395 42.059 0.101 0.000 1.102 70 L HN 0.559 nan 8.230 nan 0.000 0.473 71 K N 1.653 122.084 120.400 0.053 0.000 2.098 71 K HA 0.364 4.689 4.320 0.009 0.000 0.258 71 K C -2.285 174.337 176.600 0.037 0.000 0.973 71 K CA -1.713 54.597 56.287 0.040 0.000 0.898 71 K CB 0.654 33.172 32.500 0.031 0.000 1.057 71 K HN 0.279 nan 8.250 nan 0.000 0.447 72 P HA -0.045 nan 4.420 nan 0.000 0.258 72 P C -1.143 176.176 177.300 0.032 0.000 1.187 72 P CA 0.151 63.266 63.100 0.025 0.000 0.767 72 P CB 0.431 32.141 31.700 0.018 0.000 0.770 73 V N 3.587 123.525 119.914 0.041 0.000 3.204 73 V HA 0.261 4.387 4.120 0.009 0.000 0.298 73 V C -0.433 175.696 176.094 0.059 0.000 1.328 73 V CA -1.239 61.089 62.300 0.048 0.000 1.035 73 V CB 2.505 34.359 31.823 0.051 0.000 1.095 73 V HN 0.342 nan 8.190 nan 0.000 0.442 74 K N 2.611 123.050 120.400 0.063 0.000 2.530 74 K HA -0.032 4.293 4.320 0.009 0.000 0.280 74 K C 1.246 177.903 176.600 0.094 0.000 1.004 74 K CA 0.807 57.139 56.287 0.075 0.000 1.071 74 K CB 0.396 32.946 32.500 0.082 0.000 0.876 74 K HN 0.680 nan 8.250 nan 0.000 0.487 75 K N 3.688 124.146 120.400 0.097 0.000 2.211 75 K HA -0.214 4.111 4.320 0.009 0.000 0.204 75 K C 0.794 177.489 176.600 0.157 0.000 1.047 75 K CA 1.781 58.141 56.287 0.121 0.000 0.935 75 K CB 0.161 32.726 32.500 0.109 0.000 0.728 75 K HN 0.510 nan 8.250 nan 0.000 0.452 76 K N 0.505 121.006 120.400 0.168 0.000 2.103 76 K HA -0.085 4.240 4.320 0.009 0.000 0.204 76 K C 1.896 178.626 176.600 0.217 0.000 1.052 76 K CA 1.229 57.665 56.287 0.249 0.000 0.945 76 K CB -0.053 32.623 32.500 0.293 0.000 0.722 76 K HN 0.055 nan 8.250 nan 0.000 0.443 77 K N 0.808 121.293 120.400 0.140 0.000 2.209 77 K HA -0.046 4.279 4.320 0.009 0.000 0.204 77 K C 2.025 178.645 176.600 0.034 0.000 1.048 77 K CA 0.939 57.259 56.287 0.056 0.000 0.940 77 K CB -0.125 32.414 32.500 0.066 0.000 0.729 77 K HN 0.145 nan 8.250 nan 0.000 0.451 78 I N 1.451 122.077 120.570 0.093 0.000 2.162 78 I HA -0.233 3.942 4.170 0.009 0.000 0.238 78 I C 2.012 178.185 176.117 0.093 0.000 1.076 78 I CA 1.369 62.738 61.300 0.115 0.000 1.353 78 I CB -0.884 37.233 38.000 0.195 0.000 1.063 78 I HN 0.141 nan 8.210 nan 0.000 0.408 79 K N 0.577 121.062 120.400 0.142 0.000 2.089 79 K HA -0.247 4.079 4.320 0.009 0.000 0.210 79 K C 2.288 178.905 176.600 0.029 0.000 1.048 79 K CA 1.618 58.007 56.287 0.169 0.000 0.926 79 K CB -0.281 32.392 32.500 0.289 0.000 0.714 79 K HN 0.243 nan 8.250 nan 0.000 0.448 80 R N 1.441 121.842 120.500 -0.165 0.000 2.082 80 R HA -0.213 4.132 4.340 0.009 0.000 0.234 80 R C 2.317 178.473 176.300 -0.239 0.000 1.136 80 R CA 2.070 57.832 56.100 -0.563 0.000 0.935 80 R CB -0.188 29.533 30.300 -0.965 0.000 0.842 80 R HN 0.261 nan 8.270 nan 0.000 0.430 81 E N 0.265 120.388 120.200 -0.129 0.000 2.070 81 E HA -0.230 4.126 4.350 0.009 0.000 0.197 81 E C 2.041 178.613 176.600 -0.047 0.000 1.004 81 E CA 1.774 58.149 56.400 -0.041 0.000 0.805 81 E CB -0.155 29.566 29.700 0.035 0.000 0.744 81 E HN 0.458 nan 8.360 nan 0.000 0.451 82 I N 0.472 121.012 120.570 -0.050 0.000 2.179 82 I HA -0.261 3.915 4.170 0.009 0.000 0.242 82 I C 2.590 178.607 176.117 -0.167 0.000 1.088 82 I CA 1.139 62.388 61.300 -0.085 0.000 1.357 82 I CB -0.238 37.727 38.000 -0.059 0.000 1.051 82 I HN 0.078 nan 8.210 nan 0.000 0.409 83 K N 1.673 121.940 120.400 -0.221 0.000 2.002 83 K HA -0.130 4.195 4.320 0.009 0.000 0.209 83 K C 1.879 178.364 176.600 -0.192 0.000 1.048 83 K CA 1.744 57.850 56.287 -0.302 0.000 0.930 83 K CB -0.555 31.826 32.500 -0.197 0.000 0.714 83 K HN 0.222 nan 8.250 nan 0.000 0.438 84 I N 0.488 120.960 120.570 -0.162 0.000 2.194 84 I HA -0.323 3.852 4.170 0.009 0.000 0.246 84 I C 2.173 178.101 176.117 -0.315 0.000 1.093 84 I CA 1.255 62.389 61.300 -0.277 0.000 1.355 84 I CB -0.244 37.568 38.000 -0.315 0.000 1.046 84 I HN 0.157 nan 8.210 nan 0.000 0.413 85 L N 0.197 121.268 121.223 -0.254 0.000 2.046 85 L HA -0.228 4.117 4.340 0.009 0.000 0.208 85 L C 2.521 179.278 176.870 -0.188 0.000 1.077 85 L CA 1.519 56.209 54.840 -0.248 0.000 0.747 85 L CB -0.507 41.492 42.059 -0.101 0.000 0.896 85 L HN 0.279 nan 8.230 nan 0.000 0.432 86 E N -0.294 119.811 120.200 -0.159 0.000 2.072 86 E HA -0.172 4.183 4.350 0.009 0.000 0.191 86 E C 1.822 178.368 176.600 -0.089 0.000 0.985 86 E CA 0.876 57.208 56.400 -0.113 0.000 0.801 86 E CB -0.105 29.525 29.700 -0.116 0.000 0.750 86 E HN 0.438 nan 8.360 nan 0.000 0.452 87 N N 0.590 119.212 118.700 -0.130 0.000 2.289 87 N HA -0.094 4.651 4.740 0.009 0.000 0.184 87 N C 1.458 176.966 175.510 -0.003 0.000 1.016 87 N CA 0.873 53.882 53.050 -0.068 0.000 0.872 87 N CB 0.092 38.439 38.487 -0.232 0.000 0.973 87 N HN 0.186 nan 8.380 nan 0.000 0.433 88 L N -0.345 120.821 121.223 -0.095 0.000 2.693 88 L HA 0.202 4.547 4.340 0.009 0.000 0.235 88 L C 0.915 177.791 176.870 0.009 0.000 1.127 88 L CA -0.284 54.543 54.840 -0.022 0.000 0.914 88 L CB 0.279 42.165 42.059 -0.290 0.000 1.193 88 L HN -0.017 nan 8.230 nan 0.000 0.502 89 R N 1.055 121.535 120.500 -0.033 0.000 2.585 89 R HA 0.161 4.506 4.340 0.009 0.000 0.275 89 R C 1.103 177.398 176.300 -0.009 0.000 1.018 89 R CA 1.273 57.355 56.100 -0.030 0.000 1.072 89 R CB 0.378 30.662 30.300 -0.026 0.000 0.953 89 R HN 0.311 nan 8.270 nan 0.000 0.419 90 G N 2.507 111.283 108.800 -0.039 0.000 2.268 90 G HA2 -0.265 3.700 3.960 0.009 0.000 0.240 90 G HA3 -0.265 3.700 3.960 0.009 0.000 0.240 90 G C 0.440 175.235 174.900 -0.176 0.000 1.010 90 G CA -0.007 45.052 45.100 -0.067 0.000 0.618 90 G HN 0.970 nan 8.290 nan 0.000 0.516 91 G N 1.388 110.026 108.800 -0.270 0.000 2.614 91 G HA2 0.488 4.453 3.960 0.009 0.000 0.239 91 G HA3 0.488 4.453 3.960 0.009 0.000 0.239 91 G C -1.525 173.078 174.900 -0.495 0.000 1.240 91 G CA -0.007 44.614 45.100 -0.798 0.000 0.842 91 G HN 0.345 nan 8.290 nan 0.000 0.584 92 P HA 0.033 nan 4.420 nan 0.000 0.261 92 P C -0.172 177.050 177.300 -0.130 0.000 1.203 92 P CA 0.051 62.998 63.100 -0.256 0.000 0.767 92 P CB 0.509 32.068 31.700 -0.236 0.000 0.785 93 N N 0.200 118.863 118.700 -0.063 0.000 2.878 93 N HA -0.173 4.573 4.740 0.009 0.000 0.247 93 N C -0.240 175.308 175.510 0.064 0.000 1.021 93 N CA 0.893 53.945 53.050 0.002 0.000 0.873 93 N CB -2.011 36.474 38.487 -0.004 0.000 1.128 93 N HN 0.409 nan 8.380 nan 0.000 0.571 94 I N 0.948 121.550 120.570 0.052 0.000 2.365 94 I HA 0.250 4.425 4.170 0.009 0.000 0.291 94 I C 1.209 177.382 176.117 0.093 0.000 1.004 94 I CA -0.636 60.740 61.300 0.126 0.000 1.311 94 I CB 0.664 38.677 38.000 0.021 0.000 1.401 94 I HN 0.034 nan 8.210 nan 0.000 0.491 95 I N 5.224 125.898 120.570 0.173 0.000 3.205 95 I HA -0.063 4.112 4.170 0.009 0.000 0.287 95 I C 0.330 176.526 176.117 0.132 0.000 1.266 95 I CA 1.088 62.467 61.300 0.133 0.000 1.378 95 I CB 0.375 38.440 38.000 0.109 0.000 1.347 95 I HN 0.571 nan 8.210 nan 0.000 0.603 96 T N 7.259 121.934 114.554 0.202 0.000 2.847 96 T HA 0.364 4.720 4.350 0.009 0.000 0.291 96 T C -0.761 174.085 174.700 0.243 0.000 0.998 96 T CA -0.402 61.800 62.100 0.170 0.000 0.967 96 T CB 0.673 69.599 68.868 0.095 0.000 0.954 96 T HN 0.480 nan 8.240 nan 0.000 0.441 97 L N 3.888 125.176 121.223 0.108 0.000 2.361 97 L HA 0.594 4.939 4.340 0.009 0.000 0.278 97 L C 1.007 177.804 176.870 -0.122 0.000 1.113 97 L CA 0.380 55.134 54.840 -0.144 0.000 0.849 97 L CB 0.349 42.294 42.059 -0.190 0.000 1.155 97 L HN 0.747 nan 8.230 nan 0.000 0.452 98 A N 3.303 126.023 122.820 -0.167 0.000 2.014 98 A HA 0.277 4.602 4.320 0.009 0.000 0.210 98 A C 0.313 177.858 177.584 -0.065 0.000 1.188 98 A CA 0.617 52.616 52.037 -0.064 0.000 0.731 98 A CB -0.103 18.894 19.000 -0.004 0.000 0.858 98 A HN 0.729 nan 8.150 nan 0.000 0.464 99 D N -2.553 117.762 120.400 -0.142 0.000 2.710 99 D HA 0.488 5.133 4.640 0.009 0.000 0.276 99 D C -1.897 174.311 176.300 -0.154 0.000 1.267 99 D CA -0.301 53.648 54.000 -0.086 0.000 0.772 99 D CB 0.915 41.749 40.800 0.058 0.000 1.299 99 D HN 0.055 nan 8.370 nan 0.000 0.421 100 I N 1.185 121.704 120.570 -0.084 0.000 2.512 100 I HA 0.547 4.722 4.170 0.009 0.000 0.287 100 I C -0.395 175.815 176.117 0.155 0.000 1.069 100 I CA -1.013 60.257 61.300 -0.050 0.000 1.056 100 I CB 1.827 39.682 38.000 -0.240 0.000 1.229 100 I HN 0.266 nan 8.210 nan 0.000 0.429 101 V N 2.038 122.114 119.914 0.270 0.000 3.040 101 V HA 0.688 4.813 4.120 0.009 0.000 0.312 101 V C -0.771 175.498 176.094 0.292 0.000 1.115 101 V CA -0.849 61.639 62.300 0.313 0.000 0.998 101 V CB 2.260 34.201 31.823 0.195 0.000 1.042 101 V HN 0.664 nan 8.190 nan 0.000 0.433 102 K N 0.696 121.187 120.400 0.151 0.000 2.267 102 K HA 0.556 4.881 4.320 0.009 0.000 0.246 102 K C -1.331 175.258 176.600 -0.018 0.000 0.954 102 K CA -0.753 55.501 56.287 -0.055 0.000 0.824 102 K CB 1.869 34.204 32.500 -0.275 0.000 1.167 102 K HN 0.867 nan 8.250 nan 0.000 0.431 103 D N 2.673 123.045 120.400 -0.046 0.000 2.389 103 D HA 0.138 4.783 4.640 0.009 0.000 0.247 103 D C -2.153 174.121 176.300 -0.042 0.000 1.128 103 D CA -0.723 53.259 54.000 -0.030 0.000 0.884 103 D CB 0.697 41.476 40.800 -0.035 0.000 1.194 103 D HN 0.134 nan 8.370 nan 0.000 0.441 108 T N 3.014 117.506 114.554 -0.104 0.000 2.869 108 T HA 0.527 4.882 4.350 0.009 0.000 0.295 108 T C -2.429 172.208 174.700 -0.104 0.000 0.987 108 T CA -1.375 60.672 62.100 -0.089 0.000 1.109 108 T CB 1.725 70.576 68.868 -0.029 0.000 0.932 108 T HN 0.335 nan 8.240 nan 0.000 0.518 109 P HA 0.503 nan 4.420 nan 0.000 0.275 109 P C -1.281 176.080 177.300 0.102 0.000 1.227 109 P CA -0.429 62.654 63.100 -0.027 0.000 0.781 109 P CB 0.611 32.337 31.700 0.044 0.000 0.906 110 A N 3.043 125.959 122.820 0.161 0.000 2.515 110 A HA 0.692 5.017 4.320 0.009 0.000 0.298 110 A C -1.249 176.381 177.584 0.077 0.000 1.059 110 A CA -0.713 51.390 52.037 0.110 0.000 0.698 110 A CB 0.991 20.029 19.000 0.063 0.000 1.289 110 A HN 0.424 nan 8.150 nan 0.000 0.404 111 L N 1.777 123.011 121.223 0.018 0.000 2.309 111 L HA 0.631 4.976 4.340 0.009 0.000 0.282 111 L C -0.717 175.956 176.870 -0.329 0.000 1.036 111 L CA -1.034 53.695 54.840 -0.185 0.000 0.806 111 L CB 1.688 43.629 42.059 -0.196 0.000 1.220 111 L HN 0.425 nan 8.230 nan 0.000 0.429 112 V N 2.791 122.405 119.914 -0.499 0.000 2.417 112 V HA 0.478 4.603 4.120 0.009 0.000 0.291 112 V C -0.466 175.313 176.094 -0.524 0.000 1.024 112 V CA -0.413 61.629 62.300 -0.429 0.000 0.861 112 V CB 1.413 32.952 31.823 -0.473 0.000 0.985 112 V HN 0.388 nan 8.190 nan 0.000 0.436 113 F N 1.642 121.565 119.950 -0.045 0.000 2.538 113 F HA 0.487 5.020 4.527 0.009 0.000 0.325 113 F C 0.677 176.486 175.800 0.014 0.000 1.066 113 F CA -1.076 56.918 58.000 -0.009 0.000 0.946 113 F CB 1.385 40.381 39.000 -0.006 0.000 1.199 113 F HN 0.673 nan 8.300 nan 0.000 0.473 114 E N 1.058 121.400 120.200 0.237 0.000 2.481 114 E HA -0.099 4.256 4.350 0.009 0.000 0.263 114 E C -0.489 176.221 176.600 0.183 0.000 0.992 114 E CA -0.269 56.237 56.400 0.177 0.000 0.938 114 E CB 0.442 30.226 29.700 0.140 0.000 0.933 114 E HN 0.519 nan 8.360 nan 0.000 0.453 115 H N 3.214 122.339 119.070 0.091 0.000 2.955 115 H HA 0.166 4.727 4.556 0.009 0.000 0.290 115 H C -1.079 174.275 175.328 0.044 0.000 1.047 115 H CA -0.274 55.817 56.048 0.071 0.000 1.484 115 H CB 0.334 30.133 29.762 0.062 0.000 1.501 115 H HN 0.315 nan 8.280 nan 0.000 0.521 116 V N 5.461 125.415 119.914 0.066 0.000 2.547 116 V HA 0.104 4.229 4.120 0.009 0.000 0.299 116 V C 0.376 176.546 176.094 0.127 0.000 1.040 116 V CA -0.945 61.417 62.300 0.103 0.000 0.913 116 V CB 1.571 33.398 31.823 0.008 0.000 0.992 116 V HN 0.808 nan 8.190 nan 0.000 0.449 117 N N 4.361 123.151 118.700 0.150 0.000 2.549 117 N HA 0.065 4.810 4.740 0.009 0.000 0.267 117 N C 0.012 175.557 175.510 0.059 0.000 1.182 117 N CA -0.298 52.834 53.050 0.137 0.000 1.019 117 N CB 0.033 38.593 38.487 0.121 0.000 1.380 117 N HN 0.745 nan 8.380 nan 0.000 0.505 118 N N 1.498 120.214 118.700 0.027 0.000 2.440 118 N HA -0.026 4.719 4.740 0.009 0.000 0.265 118 N C -1.027 174.472 175.510 -0.018 0.000 1.239 118 N CA 0.243 53.282 53.050 -0.018 0.000 0.909 118 N CB 0.676 39.138 38.487 -0.042 0.000 1.066 118 N HN 0.156 nan 8.380 nan 0.000 0.474 119 T N 1.712 116.238 114.554 -0.047 0.000 3.337 119 T HA 0.035 4.391 4.350 0.009 0.000 0.321 119 T C -0.835 173.798 174.700 -0.111 0.000 0.852 119 T CA -0.924 61.134 62.100 -0.070 0.000 1.242 119 T CB 0.210 69.033 68.868 -0.075 0.000 0.979 119 T HN 0.635 nan 8.240 nan 0.000 0.508 120 D N 1.435 121.795 120.400 -0.068 0.000 2.478 120 D HA -0.057 4.588 4.640 0.009 0.000 0.234 120 D C 0.944 177.197 176.300 -0.078 0.000 1.154 120 D CA -0.462 53.509 54.000 -0.049 0.000 0.874 120 D CB 0.848 41.664 40.800 0.027 0.000 1.198 120 D HN 0.162 nan 8.370 nan 0.000 0.455 121 F N 0.916 120.780 119.950 -0.144 0.000 2.346 121 F HA -0.157 4.374 4.527 0.008 0.000 0.301 121 F C 2.147 177.764 175.800 -0.305 0.000 1.070 121 F CA 1.081 59.005 58.000 -0.126 0.000 1.407 121 F CB -0.158 38.847 39.000 0.008 0.000 1.072 121 F HN 0.364 nan 8.300 nan 0.000 0.543 122 K N -0.328 119.961 120.400 -0.184 0.000 1.984 122 K HA -0.158 4.167 4.320 0.009 0.000 0.209 122 K C 1.316 177.612 176.600 -0.507 0.000 1.046 122 K CA 1.487 57.453 56.287 -0.535 0.000 0.934 122 K CB -0.334 31.934 32.500 -0.386 0.000 0.717 122 K HN 0.306 nan 8.250 nan 0.000 0.438 123 Q N 0.603 120.243 119.800 -0.268 0.000 2.283 123 Q HA 0.032 4.377 4.340 0.009 0.000 0.223 123 Q C 0.617 176.514 176.000 -0.172 0.000 0.918 123 Q CA 0.115 55.808 55.803 -0.183 0.000 0.952 123 Q CB 0.297 28.974 28.738 -0.103 0.000 1.030 123 Q HN 0.157 nan 8.270 nan 0.000 0.452 124 L N -2.202 118.886 121.223 -0.225 0.000 2.195 124 L HA 0.003 4.348 4.340 0.009 0.000 0.222 124 L C 1.061 177.900 176.870 -0.052 0.000 1.132 124 L CA 0.264 55.002 54.840 -0.171 0.000 1.159 124 L CB -0.165 41.729 42.059 -0.275 0.000 2.382 124 L HN 0.251 nan 8.230 nan 0.000 0.523 125 Y N 0.454 120.820 120.300 0.109 0.000 2.680 125 Y HA 0.106 4.661 4.550 0.009 0.000 0.303 125 Y C 1.846 177.805 175.900 0.099 0.000 1.166 125 Y CA 0.994 59.210 58.100 0.192 0.000 1.344 125 Y CB -1.410 37.261 38.460 0.351 0.000 1.002 125 Y HN 0.482 nan 8.280 nan 0.000 0.537 126 Q N 1.221 121.125 119.800 0.174 0.000 2.466 126 Q HA -0.017 4.328 4.340 0.009 0.000 0.210 126 Q C 0.636 176.721 176.000 0.142 0.000 0.961 126 Q CA 1.162 57.067 55.803 0.170 0.000 0.953 126 Q CB 0.048 28.802 28.738 0.026 0.000 1.011 126 Q HN 0.641 nan 8.270 nan 0.000 0.516 127 T N -3.632 111.005 114.554 0.138 0.000 3.326 127 T HA 0.295 4.650 4.350 0.009 0.000 0.302 127 T C 0.058 174.838 174.700 0.133 0.000 0.908 127 T CA -0.431 61.737 62.100 0.114 0.000 0.933 127 T CB -0.040 68.866 68.868 0.063 0.000 1.194 127 T HN 0.033 nan 8.240 nan 0.000 0.585 128 L N 3.133 124.458 121.223 0.170 0.000 2.418 128 L HA 0.562 4.907 4.340 0.009 0.000 0.265 128 L C 1.096 178.084 176.870 0.196 0.000 1.143 128 L CA -0.749 54.203 54.840 0.186 0.000 0.809 128 L CB 1.331 43.542 42.059 0.253 0.000 1.124 128 L HN 0.376 nan 8.230 nan 0.000 0.456 129 T N -3.067 111.609 114.554 0.203 0.000 2.899 129 T HA 0.070 4.425 4.350 0.009 0.000 0.284 129 T C 0.737 175.534 174.700 0.163 0.000 1.004 129 T CA -0.623 61.596 62.100 0.197 0.000 1.043 129 T CB 1.439 70.418 68.868 0.185 0.000 1.013 129 T HN 0.696 nan 8.240 nan 0.000 0.518 130 D N 0.098 120.572 120.400 0.124 0.000 2.170 130 D HA -0.269 4.376 4.640 0.009 0.000 0.193 130 D C 1.427 177.764 176.300 0.062 0.000 1.004 130 D CA 1.911 55.946 54.000 0.059 0.000 0.860 130 D CB -0.425 40.405 40.800 0.049 0.000 0.931 130 D HN 0.733 nan 8.370 nan 0.000 0.448 131 Y N 0.742 121.039 120.300 -0.006 0.000 2.163 131 Y HA -0.129 4.426 4.550 0.008 0.000 0.288 131 Y C 1.944 177.855 175.900 0.018 0.000 1.136 131 Y CA 1.931 60.011 58.100 -0.033 0.000 1.147 131 Y CB -0.226 38.208 38.460 -0.044 0.000 0.987 131 Y HN -0.061 nan 8.280 nan 0.000 0.509 132 D N 0.496 121.025 120.400 0.215 0.000 2.104 132 D HA -0.238 4.407 4.640 0.009 0.000 0.194 132 D C 2.344 178.787 176.300 0.237 0.000 0.994 132 D CA 1.969 56.085 54.000 0.193 0.000 0.830 132 D CB -0.414 40.582 40.800 0.327 0.000 0.959 132 D HN 0.444 nan 8.370 nan 0.000 0.452 133 I N 1.025 121.741 120.570 0.243 0.000 2.113 133 I HA -0.332 3.844 4.170 0.009 0.000 0.242 133 I C 2.572 178.815 176.117 0.209 0.000 1.064 133 I CA 1.371 62.832 61.300 0.267 0.000 1.320 133 I CB -0.334 37.751 38.000 0.141 0.000 1.028 133 I HN -0.012 nan 8.210 nan 0.000 0.406 134 R N 0.078 120.563 120.500 -0.025 0.000 2.103 134 R HA -0.231 4.114 4.340 0.009 0.000 0.242 134 R C 2.363 178.697 176.300 0.056 0.000 1.142 134 R CA 1.964 57.961 56.100 -0.173 0.000 0.960 134 R CB -0.706 29.188 30.300 -0.677 0.000 0.858 134 R HN 0.317 nan 8.270 nan 0.000 0.439 135 F N 0.483 120.263 119.950 -0.284 0.000 2.113 135 F HA -0.204 4.328 4.527 0.008 0.000 0.297 135 F C 1.723 177.453 175.800 -0.117 0.000 1.103 135 F CA 1.349 59.152 58.000 -0.328 0.000 1.248 135 F CB -0.199 38.470 39.000 -0.552 0.000 0.999 135 F HN -0.102 nan 8.300 nan 0.000 0.475 136 Y N -0.456 119.955 120.300 0.185 0.000 2.337 136 Y HA -0.136 4.420 4.550 0.009 0.000 0.293 136 Y C 2.446 178.433 175.900 0.144 0.000 1.123 136 Y CA 0.848 59.038 58.100 0.149 0.000 1.201 136 Y CB -0.726 37.966 38.460 0.387 0.000 1.011 136 Y HN 0.054 nan 8.280 nan 0.000 0.545 137 M N -1.655 118.148 119.600 0.339 0.000 2.159 137 M HA -0.274 4.211 4.480 0.009 0.000 0.263 137 M C 1.945 178.268 176.300 0.038 0.000 1.063 137 M CA 1.636 57.094 55.300 0.263 0.000 1.110 137 M CB -1.236 31.652 32.600 0.479 0.000 1.374 137 M HN 0.370 nan 8.290 nan 0.000 0.411 138 Y N 1.640 121.800 120.300 -0.234 0.000 2.274 138 Y HA -0.209 4.346 4.550 0.008 0.000 0.290 138 Y C 2.265 177.938 175.900 -0.378 0.000 1.145 138 Y CA 1.512 59.275 58.100 -0.563 0.000 1.203 138 Y CB 0.076 38.175 38.460 -0.601 0.000 0.984 138 Y HN 0.214 nan 8.280 nan 0.000 0.533 139 E N 0.245 120.322 120.200 -0.204 0.000 2.072 139 E HA -0.167 4.188 4.350 0.009 0.000 0.191 139 E C 2.331 178.858 176.600 -0.123 0.000 0.985 139 E CA 1.487 57.780 56.400 -0.178 0.000 0.801 139 E CB -0.484 29.142 29.700 -0.123 0.000 0.750 139 E HN 0.576 nan 8.360 nan 0.000 0.452 140 I N 0.791 121.327 120.570 -0.057 0.000 2.226 140 I HA -0.256 3.919 4.170 0.009 0.000 0.245 140 I C 2.375 178.405 176.117 -0.145 0.000 1.100 140 I CA 0.909 62.171 61.300 -0.063 0.000 1.374 140 I CB -0.331 37.660 38.000 -0.016 0.000 1.057 140 I HN 0.030 nan 8.210 nan 0.000 0.413 141 L N 0.453 121.542 121.223 -0.223 0.000 2.201 141 L HA -0.162 4.184 4.340 0.009 0.000 0.212 141 L C 2.550 179.227 176.870 -0.323 0.000 1.105 141 L CA 1.140 55.808 54.840 -0.287 0.000 0.775 141 L CB -0.468 41.342 42.059 -0.416 0.000 0.913 141 L HN 0.183 nan 8.230 nan 0.000 0.440 142 K N 0.030 120.216 120.400 -0.357 0.000 2.097 142 K HA -0.096 4.229 4.320 0.009 0.000 0.205 142 K C 2.215 178.740 176.600 -0.125 0.000 1.050 142 K CA 1.353 57.478 56.287 -0.269 0.000 0.938 142 K CB -0.153 32.198 32.500 -0.248 0.000 0.718 142 K HN 0.282 nan 8.250 nan 0.000 0.442 143 A N 1.340 124.104 122.820 -0.093 0.000 1.929 143 A HA -0.045 4.280 4.320 0.009 0.000 0.216 143 A C 2.125 179.711 177.584 0.003 0.000 1.176 143 A CA 0.901 52.946 52.037 0.013 0.000 0.628 143 A CB -0.408 18.617 19.000 0.043 0.000 0.816 143 A HN 0.111 nan 8.150 nan 0.000 0.444 144 L N -0.780 120.357 121.223 -0.144 0.000 2.072 144 L HA -0.144 4.201 4.340 0.009 0.000 0.205 144 L C 2.363 178.941 176.870 -0.487 0.000 1.079 144 L CA 1.695 56.319 54.840 -0.361 0.000 0.752 144 L CB -0.508 41.340 42.059 -0.351 0.000 0.906 144 L HN 0.402 nan 8.230 nan 0.000 0.436 145 D N -0.834 119.425 120.400 -0.235 0.000 2.178 145 D HA -0.260 4.385 4.640 0.009 0.000 0.201 145 D C 2.008 178.236 176.300 -0.120 0.000 0.980 145 D CA 1.043 54.975 54.000 -0.112 0.000 0.842 145 D CB 0.018 40.799 40.800 -0.032 0.000 0.948 145 D HN 0.253 nan 8.370 nan 0.000 0.472 146 Y N 0.984 121.172 120.300 -0.186 0.000 2.089 146 Y HA -0.254 4.301 4.550 0.008 0.000 0.282 146 Y C 2.666 178.459 175.900 -0.179 0.000 1.139 146 Y CA 2.084 60.087 58.100 -0.161 0.000 1.123 146 Y CB -0.978 37.419 38.460 -0.105 0.000 0.980 146 Y HN 0.346 nan 8.280 nan 0.000 0.493 147 C N -0.404 118.790 119.300 -0.176 0.000 2.425 147 C HA -0.152 4.313 4.460 0.009 0.000 0.277 147 C C 2.520 177.420 174.990 -0.149 0.000 1.280 147 C CA 1.201 60.111 59.018 -0.180 0.000 1.744 147 C CB -1.675 26.155 27.740 0.150 0.000 1.989 147 C HN 0.580 nan 8.230 nan 0.000 0.491 148 H N 2.485 121.386 119.070 -0.281 0.000 2.352 148 H HA -0.083 4.478 4.556 0.009 0.000 0.299 148 H C 2.721 177.414 175.328 -1.058 0.000 1.097 148 H CA 2.468 58.148 56.048 -0.614 0.000 1.311 148 H CB -0.835 28.606 29.762 -0.536 0.000 1.377 148 H HN 0.772 nan 8.280 nan 0.000 0.504 149 S N -0.222 114.759 115.700 -1.199 0.000 2.447 149 S HA -0.079 4.396 4.470 0.009 0.000 0.233 149 S C 1.694 175.849 174.600 -0.741 0.000 1.006 149 S CA 0.819 58.002 58.200 -1.696 0.000 0.957 149 S CB -0.080 62.476 63.200 -1.074 0.000 0.773 149 S HN 0.183 nan 8.310 nan 0.000 0.507 150 M N 0.978 120.259 119.600 -0.533 0.000 2.493 150 M HA 0.287 4.772 4.480 0.009 0.000 0.244 150 M C 1.405 177.733 176.300 0.046 0.000 1.182 150 M CA 0.620 55.760 55.300 -0.267 0.000 0.981 150 M CB -0.546 31.812 32.600 -0.404 0.000 1.551 150 M HN 0.634 nan 8.290 nan 0.000 0.476 151 G N 1.984 110.825 108.800 0.067 0.000 2.143 151 G HA2 -0.242 3.723 3.960 0.009 0.000 0.248 151 G HA3 -0.242 3.723 3.960 0.009 0.000 0.248 151 G C -0.008 175.123 174.900 0.384 0.000 0.991 151 G CA -0.057 45.248 45.100 0.341 0.000 0.689 151 G HN 0.494 nan 8.290 nan 0.000 0.522 152 I N 0.256 121.012 120.570 0.310 0.000 2.465 152 I HA 0.515 4.690 4.170 0.009 0.000 0.291 152 I C 0.428 176.792 176.117 0.412 0.000 1.014 152 I CA -1.001 60.411 61.300 0.188 0.000 1.093 152 I CB 1.781 39.767 38.000 -0.023 0.000 1.267 152 I HN 0.021 nan 8.210 nan 0.000 0.431 153 M N 5.419 125.177 119.600 0.263 0.000 2.080 153 M HA 0.336 4.822 4.480 0.009 0.000 0.350 153 M C -0.161 176.279 176.300 0.234 0.000 1.173 153 M CA -0.525 54.946 55.300 0.285 0.000 1.052 153 M CB 0.623 33.266 32.600 0.073 0.000 1.577 153 M HN 0.451 nan 8.290 nan 0.000 0.455 154 H N 4.182 123.360 119.070 0.180 0.000 2.886 154 H HA 0.182 4.743 4.556 0.008 0.000 0.329 154 H C -0.088 175.206 175.328 -0.058 0.000 1.044 154 H CA 1.025 57.023 56.048 -0.082 0.000 1.456 154 H CB 0.790 30.294 29.762 -0.430 0.000 1.464 154 H HN 0.699 nan 8.280 nan 0.000 0.573 155 R N 2.846 123.317 120.500 -0.049 0.000 2.577 155 R HA 0.056 4.401 4.340 0.009 0.000 0.344 155 R C -0.348 175.969 176.300 0.029 0.000 1.037 155 R CA -0.025 56.087 56.100 0.020 0.000 1.102 155 R CB 0.701 30.996 30.300 -0.008 0.000 1.313 155 R HN 0.402 nan 8.270 nan 0.000 0.561 156 D N 0.794 121.264 120.400 0.117 0.000 2.945 156 D HA 0.084 4.729 4.640 0.009 0.000 0.369 156 D C -0.882 175.455 176.300 0.062 0.000 1.294 156 D CA -0.189 53.841 54.000 0.050 0.000 0.778 156 D CB 0.778 41.548 40.800 -0.050 0.000 1.188 156 D HN -0.211 nan 8.370 nan 0.000 0.479 157 V N 2.857 122.737 119.914 -0.056 0.000 2.470 157 V HA 0.353 4.478 4.120 0.009 0.000 0.276 157 V C 0.402 176.262 176.094 -0.390 0.000 1.040 157 V CA 0.278 62.403 62.300 -0.292 0.000 1.008 157 V CB 0.483 32.160 31.823 -0.243 0.000 0.990 157 V HN 0.367 nan 8.190 nan 0.000 0.477 158 K N 3.885 124.006 120.400 -0.465 0.000 2.685 158 K HA 0.422 4.748 4.320 0.009 0.000 0.290 158 K C -2.996 173.387 176.600 -0.362 0.000 1.018 158 K CA -1.465 54.377 56.287 -0.742 0.000 0.860 158 K CB 1.226 33.100 32.500 -1.044 0.000 1.498 158 K HN 0.075 nan 8.250 nan 0.000 0.390 159 P HA -0.173 nan 4.420 nan 0.000 0.216 159 P C 0.681 177.960 177.300 -0.036 0.000 1.153 159 P CA 1.500 64.575 63.100 -0.042 0.000 0.858 159 P CB -0.104 31.625 31.700 0.048 0.000 0.789 160 H N -1.973 117.052 119.070 -0.074 0.000 2.518 160 H HA -0.027 4.534 4.556 0.008 0.000 0.289 160 H C 0.709 175.980 175.328 -0.094 0.000 1.051 160 H CA 0.608 56.613 56.048 -0.072 0.000 1.280 160 H CB -0.161 29.557 29.762 -0.073 0.000 1.380 160 H HN 0.077 nan 8.280 nan 0.000 0.566 161 N N 0.048 118.741 118.700 -0.012 0.000 2.238 161 N HA 0.085 4.831 4.740 0.009 0.000 0.222 161 N C -1.117 174.332 175.510 -0.102 0.000 1.133 161 N CA 0.138 53.140 53.050 -0.080 0.000 0.854 161 N CB 1.402 39.815 38.487 -0.122 0.000 1.041 161 N HN -0.043 nan 8.380 nan 0.000 0.510 162 V N 2.057 121.949 119.914 -0.036 0.000 2.349 162 V HA 0.366 4.491 4.120 0.009 0.000 0.284 162 V C -0.222 175.856 176.094 -0.026 0.000 1.014 162 V CA -0.631 61.668 62.300 -0.002 0.000 0.826 162 V CB 1.526 33.437 31.823 0.147 0.000 1.009 162 V HN 0.062 nan 8.190 nan 0.000 0.431 163 M N 5.999 125.564 119.600 -0.058 0.000 2.146 163 M HA 0.538 5.023 4.480 0.009 0.000 0.357 163 M C -0.494 175.728 176.300 -0.130 0.000 1.261 163 M CA 0.005 55.255 55.300 -0.084 0.000 1.106 163 M CB 0.979 33.542 32.600 -0.062 0.000 1.612 163 M HN 0.394 nan 8.290 nan 0.000 0.470 164 I N 2.078 122.526 120.570 -0.203 0.000 2.433 164 I HA 0.233 4.408 4.170 0.009 0.000 0.292 164 I C -0.061 175.994 176.117 -0.103 0.000 1.001 164 I CA -0.638 60.499 61.300 -0.270 0.000 1.119 164 I CB 2.023 39.637 38.000 -0.644 0.000 1.289 164 I HN 0.491 nan 8.210 nan 0.000 0.438 165 D N 4.664 125.071 120.400 0.012 0.000 2.518 165 D HA 0.076 4.721 4.640 0.009 0.000 0.230 165 D C 0.930 177.345 176.300 0.191 0.000 1.138 165 D CA -0.117 53.950 54.000 0.112 0.000 0.964 165 D CB 0.341 41.227 40.800 0.144 0.000 1.011 165 D HN 0.475 nan 8.370 nan 0.000 0.517 166 H N 2.397 121.484 119.070 0.029 0.000 2.457 166 H HA -0.057 4.505 4.556 0.009 0.000 0.294 166 H C 1.565 176.935 175.328 0.070 0.000 1.064 166 H CA 1.752 57.842 56.048 0.071 0.000 1.330 166 H CB 0.402 30.170 29.762 0.011 0.000 1.395 166 H HN 0.515 nan 8.280 nan 0.000 0.541 167 E N -0.648 119.551 120.200 -0.002 0.000 2.077 167 E HA -0.204 4.151 4.350 0.009 0.000 0.193 167 E C 0.818 177.258 176.600 -0.266 0.000 0.989 167 E CA 1.304 57.599 56.400 -0.175 0.000 0.800 167 E CB 0.005 29.616 29.700 -0.149 0.000 0.746 167 E HN 0.695 nan 8.360 nan 0.000 0.452 168 H N -0.716 118.361 119.070 0.011 0.000 2.549 168 H HA 0.289 4.850 4.556 0.008 0.000 0.279 168 H C -0.299 175.077 175.328 0.080 0.000 1.018 168 H CA -0.105 55.961 56.048 0.030 0.000 1.175 168 H CB 0.596 30.384 29.762 0.043 0.000 1.485 168 H HN 0.011 nan 8.280 nan 0.000 0.543 169 R N 0.497 121.119 120.500 0.205 0.000 3.416 169 R HA -0.193 4.153 4.340 0.009 0.000 0.263 169 R C -0.250 176.330 176.300 0.467 0.000 1.053 169 R CA 0.462 56.760 56.100 0.330 0.000 0.705 169 R CB -1.829 28.518 30.300 0.079 0.000 1.124 169 R HN 0.429 nan 8.270 nan 0.000 0.444 170 K N 0.731 121.356 120.400 0.374 0.000 2.208 170 K HA 0.689 5.015 4.320 0.009 0.000 0.247 170 K C -0.742 175.983 176.600 0.209 0.000 0.953 170 K CA -0.748 55.697 56.287 0.263 0.000 0.837 170 K CB 1.500 34.101 32.500 0.168 0.000 1.131 170 K HN 0.142 nan 8.250 nan 0.000 0.431 171 L N 2.099 123.407 121.223 0.143 0.000 2.472 171 L HA 0.576 4.922 4.340 0.009 0.000 0.260 171 L C -1.711 175.186 176.870 0.044 0.000 0.963 171 L CA -0.706 54.174 54.840 0.066 0.000 0.829 171 L CB 1.890 44.013 42.059 0.105 0.000 1.348 171 L HN 0.588 nan 8.230 nan 0.000 0.408 172 R N 3.687 124.199 120.500 0.020 0.000 2.574 172 R HA 0.482 4.827 4.340 0.009 0.000 0.288 172 R C -1.507 174.813 176.300 0.034 0.000 1.004 172 R CA -0.819 55.305 56.100 0.040 0.000 0.895 172 R CB 2.009 32.330 30.300 0.036 0.000 1.191 172 R HN 0.572 nan 8.270 nan 0.000 0.444 173 L N 5.343 126.615 121.223 0.081 0.000 2.278 173 L HA 0.424 4.769 4.340 0.009 0.000 0.287 173 L C -0.299 176.653 176.870 0.137 0.000 1.072 173 L CA -0.221 54.632 54.840 0.022 0.000 0.819 173 L CB 0.108 42.174 42.059 0.011 0.000 1.176 173 L HN 0.625 nan 8.230 nan 0.000 0.435 174 I N 0.936 121.482 120.570 -0.040 0.000 3.170 174 I HA 0.670 4.845 4.170 0.009 0.000 0.312 174 I C -0.332 175.697 176.117 -0.147 0.000 1.085 174 I CA -0.743 60.556 61.300 -0.002 0.000 0.999 174 I CB 1.354 39.301 38.000 -0.089 0.000 1.233 174 I HN 0.545 nan 8.210 nan 0.000 0.467 175 D N 1.593 121.947 120.400 -0.077 0.000 3.241 175 D HA -0.189 4.457 4.640 0.009 0.000 0.248 175 D C -1.059 175.094 176.300 -0.245 0.000 1.093 175 D CA 0.655 54.590 54.000 -0.108 0.000 0.940 175 D CB -0.441 40.286 40.800 -0.123 0.000 0.980 175 D HN 0.726 nan 8.370 nan 0.000 0.421 176 W N 0.545 121.775 121.300 -0.117 0.000 3.364 176 W HA 0.429 5.095 4.660 0.009 0.000 0.397 176 W C 2.086 178.486 176.519 -0.198 0.000 1.107 176 W CA 0.160 57.368 57.345 -0.227 0.000 1.892 176 W CB 0.174 29.566 29.460 -0.114 0.000 1.027 176 W HN 0.400 nan 8.180 nan 0.000 0.761 177 G N -0.184 108.601 108.800 -0.025 0.000 2.598 177 G HA2 -0.110 3.856 3.960 0.009 0.000 0.215 177 G HA3 -0.110 3.856 3.960 0.009 0.000 0.215 177 G C 1.145 176.013 174.900 -0.054 0.000 1.131 177 G CA 0.621 45.713 45.100 -0.013 0.000 0.785 177 G HN 0.150 nan 8.290 nan 0.000 0.539 178 L N 0.497 121.644 121.223 -0.128 0.000 2.616 178 L HA 0.491 4.836 4.340 0.009 0.000 0.229 178 L C 1.691 178.505 176.870 -0.094 0.000 1.110 178 L CA -0.596 54.185 54.840 -0.098 0.000 0.884 178 L CB 0.008 42.002 42.059 -0.110 0.000 1.115 178 L HN 0.148 nan 8.230 nan 0.000 0.481 179 A N -0.178 122.567 122.820 -0.124 0.000 2.483 179 A HA 0.384 4.709 4.320 0.009 0.000 0.238 179 A C 0.344 177.898 177.584 -0.050 0.000 1.070 179 A CA 0.249 52.250 52.037 -0.060 0.000 0.770 179 A CB 0.215 19.273 19.000 0.097 0.000 1.008 179 A HN 0.171 nan 8.150 nan 0.000 0.497 180 E N 0.028 120.204 120.200 -0.039 0.000 2.408 180 E HA 0.482 4.837 4.350 0.009 0.000 0.275 180 E C -1.488 175.104 176.600 -0.014 0.000 0.935 180 E CA -0.425 56.000 56.400 0.042 0.000 0.775 180 E CB 1.428 31.218 29.700 0.151 0.000 1.277 180 E HN 0.452 nan 8.360 nan 0.000 0.455 181 F N 1.229 121.304 119.950 0.208 0.000 2.429 181 F HA 0.155 4.688 4.527 0.009 0.000 0.348 181 F C 0.522 176.307 175.800 -0.025 0.000 1.109 181 F CA -0.376 57.698 58.000 0.122 0.000 1.232 181 F CB 0.309 39.420 39.000 0.186 0.000 1.157 181 F HN 0.309 nan 8.300 nan 0.000 0.564 182 Y N 3.078 123.328 120.300 -0.084 0.000 2.336 182 Y HA 0.334 4.889 4.550 0.008 0.000 0.335 182 Y C -0.865 174.815 175.900 -0.367 0.000 1.046 182 Y CA -0.667 57.294 58.100 -0.231 0.000 1.198 182 Y CB 0.001 38.136 38.460 -0.542 0.000 1.182 182 Y HN 0.542 nan 8.280 nan 0.000 0.502 183 H N 6.736 125.342 119.070 -0.773 0.000 2.658 183 H HA 0.312 4.873 4.556 0.009 0.000 0.337 183 H C -2.524 172.235 175.328 -0.949 0.000 1.009 183 H CA -2.314 53.281 56.048 -0.754 0.000 1.231 183 H CB 1.299 30.775 29.762 -0.477 0.000 1.508 183 H HN 0.520 nan 8.280 nan 0.000 0.517 184 P HA -0.034 nan 4.420 nan 0.000 0.260 184 P C 0.942 178.134 177.300 -0.180 0.000 1.185 184 P CA 1.295 64.230 63.100 -0.275 0.000 0.763 184 P CB 0.794 32.470 31.700 -0.039 0.000 0.776 185 G N 2.283 111.015 108.800 -0.114 0.000 2.279 185 G HA2 -0.242 3.723 3.960 0.009 0.000 0.223 185 G HA3 -0.242 3.723 3.960 0.009 0.000 0.223 185 G C 0.264 175.046 174.900 -0.196 0.000 1.015 185 G CA 0.018 45.049 45.100 -0.113 0.000 0.621 185 G HN 0.688 nan 8.290 nan 0.000 0.506 186 Q N 1.459 121.083 119.800 -0.294 0.000 2.361 186 Q HA 0.420 4.766 4.340 0.009 0.000 0.276 186 Q C -0.268 175.388 176.000 -0.574 0.000 1.022 186 Q CA 0.424 55.944 55.803 -0.473 0.000 0.898 186 Q CB 0.220 28.572 28.738 -0.643 0.000 1.246 186 Q HN 0.554 nan 8.270 nan 0.000 0.410 187 E N 3.103 122.963 120.200 -0.566 0.000 2.133 187 E HA 0.216 4.571 4.350 0.009 0.000 0.274 187 E C -1.323 174.949 176.600 -0.546 0.000 0.930 187 E CA -0.390 55.728 56.400 -0.469 0.000 0.770 187 E CB 0.979 30.500 29.700 -0.298 0.000 1.104 187 E HN 0.474 nan 8.360 nan 0.000 0.403 188 Y N 0.972 121.063 120.300 -0.349 0.000 2.519 188 Y HA 0.169 4.724 4.550 0.009 0.000 0.324 188 Y C 0.771 176.623 175.900 -0.080 0.000 1.214 188 Y CA -1.036 56.905 58.100 -0.266 0.000 1.260 188 Y CB 0.746 38.882 38.460 -0.540 0.000 1.311 188 Y HN 0.427 nan 8.280 nan 0.000 0.505 189 N N 0.357 119.185 118.700 0.212 0.000 2.483 189 N HA 0.031 4.777 4.740 0.009 0.000 0.264 189 N C 0.476 176.155 175.510 0.282 0.000 1.197 189 N CA -0.005 53.157 53.050 0.186 0.000 0.927 189 N CB 1.211 39.791 38.487 0.154 0.000 1.065 189 N HN 0.566 nan 8.380 nan 0.000 0.461 190 V N 1.677 121.716 119.914 0.209 0.000 3.573 190 V HA 0.232 4.358 4.120 0.009 0.000 0.270 190 V C 1.012 177.159 176.094 0.089 0.000 1.221 190 V CA 0.676 63.084 62.300 0.180 0.000 1.163 190 V CB -0.531 31.367 31.823 0.125 0.000 0.847 190 V HN 0.500 nan 8.190 nan 0.000 0.468 191 R N 0.867 121.423 120.500 0.093 0.000 4.518 191 R HA 0.358 4.703 4.340 0.009 0.000 0.243 191 R C 0.723 177.056 176.300 0.055 0.000 1.720 191 R CA 0.345 56.482 56.100 0.062 0.000 1.526 191 R CB 0.764 31.101 30.300 0.061 0.000 1.425 191 R HN 0.670 nan 8.270 nan 0.000 0.787 192 V N -2.344 117.593 119.914 0.038 0.000 3.149 192 V HA 0.422 4.548 4.120 0.009 0.000 0.217 192 V C 1.238 177.335 176.094 0.006 0.000 1.152 192 V CA 0.061 62.377 62.300 0.027 0.000 1.286 192 V CB -0.905 30.940 31.823 0.035 0.000 1.179 192 V HN 0.257 nan 8.190 nan 0.000 0.509 193 A N 0.956 123.774 122.820 -0.003 0.000 2.275 193 A HA 0.460 4.785 4.320 0.009 0.000 0.276 193 A C 0.784 178.389 177.584 0.034 0.000 1.232 193 A CA 0.551 52.599 52.037 0.018 0.000 0.814 193 A CB -0.525 18.506 19.000 0.053 0.000 1.145 193 A HN 0.635 nan 8.150 nan 0.000 0.508 194 S N -0.863 114.877 115.700 0.066 0.000 2.592 194 S HA 0.210 4.686 4.470 0.009 0.000 0.271 194 S C 1.539 176.199 174.600 0.100 0.000 1.326 194 S CA -0.347 57.898 58.200 0.076 0.000 1.024 194 S CB 1.001 64.273 63.200 0.120 0.000 0.921 194 S HN 0.685 nan 8.310 nan 0.000 0.527 195 R N 0.814 121.270 120.500 -0.074 0.000 2.094 195 R HA -0.185 4.160 4.340 0.009 0.000 0.239 195 R C 1.002 177.274 176.300 -0.047 0.000 1.137 195 R CA 1.963 57.973 56.100 -0.151 0.000 0.943 195 R CB -0.464 29.612 30.300 -0.372 0.000 0.850 195 R HN 0.744 nan 8.270 nan 0.000 0.433 196 Y N -1.077 119.293 120.300 0.118 0.000 2.639 196 Y HA -0.057 4.497 4.550 0.007 0.000 0.297 196 Y C 1.119 176.869 175.900 -0.250 0.000 1.151 196 Y CA 0.541 58.592 58.100 -0.083 0.000 1.335 196 Y CB -0.093 38.229 38.460 -0.230 0.000 0.994 196 Y HN 0.088 nan 8.280 nan 0.000 0.548 197 F N -0.967 119.130 119.950 0.246 0.000 2.706 197 F HA 0.240 4.772 4.527 0.008 0.000 0.313 197 F C 0.779 176.734 175.800 0.257 0.000 1.096 197 F CA -0.782 57.371 58.000 0.255 0.000 1.219 197 F CB 0.186 39.275 39.000 0.147 0.000 1.051 197 F HN -0.381 nan 8.300 nan 0.000 0.568 198 K N 1.632 122.190 120.400 0.262 0.000 2.472 198 K HA 0.232 4.557 4.320 0.009 0.000 0.280 198 K C 0.788 177.328 176.600 -0.100 0.000 1.028 198 K CA -0.016 56.311 56.287 0.067 0.000 1.045 198 K CB 0.319 32.819 32.500 0.000 0.000 0.902 198 K HN 0.199 nan 8.250 nan 0.000 0.478 199 G N 3.632 112.224 108.800 -0.346 0.000 2.539 199 G HA2 0.097 4.062 3.960 0.009 0.000 0.258 199 G HA3 0.097 4.062 3.960 0.009 0.000 0.258 199 G C -1.741 172.682 174.900 -0.795 0.000 1.202 199 G CA -1.388 43.096 45.100 -1.027 0.000 0.851 199 G HN 0.372 nan 8.290 nan 0.000 0.556 200 P HA -0.164 nan 4.420 nan 0.000 0.216 200 P C 1.899 179.051 177.300 -0.245 0.000 1.150 200 P CA 1.542 64.317 63.100 -0.541 0.000 0.843 200 P CB 0.186 31.577 31.700 -0.515 0.000 0.787 201 E N 0.186 120.264 120.200 -0.203 0.000 2.209 201 E HA -0.173 4.182 4.350 0.009 0.000 0.196 201 E C 1.866 178.455 176.600 -0.018 0.000 0.993 201 E CA 1.255 57.651 56.400 -0.007 0.000 0.819 201 E CB -1.295 28.385 29.700 -0.033 0.000 0.745 201 E HN 0.304 nan 8.360 nan 0.000 0.477 202 L N 0.254 121.388 121.223 -0.147 0.000 2.095 202 L HA -0.017 4.328 4.340 0.009 0.000 0.204 202 L C 2.801 179.632 176.870 -0.064 0.000 1.080 202 L CA 0.575 55.354 54.840 -0.101 0.000 0.759 202 L CB -0.389 41.570 42.059 -0.165 0.000 0.914 202 L HN 0.051 nan 8.230 nan 0.000 0.439 203 L N -0.014 121.141 121.223 -0.112 0.000 2.141 203 L HA -0.111 4.234 4.340 0.009 0.000 0.209 203 L C 2.129 178.956 176.870 -0.071 0.000 1.094 203 L CA 0.826 55.614 54.840 -0.087 0.000 0.763 203 L CB -0.472 41.510 42.059 -0.129 0.000 0.908 203 L HN 0.258 nan 8.230 nan 0.000 0.437 204 V N -4.571 115.284 119.914 -0.098 0.000 3.514 204 V HA 0.155 4.281 4.120 0.009 0.000 0.301 204 V C 0.404 176.512 176.094 0.022 0.000 1.346 204 V CA -0.193 62.058 62.300 -0.082 0.000 1.156 204 V CB -0.417 31.317 31.823 -0.148 0.000 1.029 204 V HN 0.455 nan 8.190 nan 0.000 0.428 205 D N 0.820 121.244 120.400 0.040 0.000 2.828 205 D HA -0.283 4.363 4.640 0.009 0.000 0.241 205 D C -0.762 175.598 176.300 0.101 0.000 1.142 205 D CA 0.811 54.851 54.000 0.067 0.000 0.755 205 D CB -1.485 39.348 40.800 0.054 0.000 1.014 205 D HN 0.868 nan 8.370 nan 0.000 0.420 206 Y N 1.050 121.350 120.300 0.001 0.000 2.402 206 Y HA 0.384 4.939 4.550 0.008 0.000 0.332 206 Y C 1.307 177.246 175.900 0.065 0.000 0.960 206 Y CA -0.459 57.635 58.100 -0.011 0.000 1.228 206 Y CB 0.958 39.371 38.460 -0.078 0.000 1.120 206 Y HN 0.061 nan 8.280 nan 0.000 0.491 207 Q N 4.107 123.706 119.800 -0.335 0.000 2.398 207 Q HA 0.029 4.374 4.340 0.009 0.000 0.204 207 Q C 0.791 176.582 176.000 -0.349 0.000 0.932 207 Q CA 0.479 56.164 55.803 -0.197 0.000 0.916 207 Q CB 0.396 29.021 28.738 -0.189 0.000 1.024 207 Q HN 0.743 nan 8.270 nan 0.000 0.504 208 M N 1.999 121.247 119.600 -0.586 0.000 3.607 208 M HA 0.120 4.605 4.480 0.009 0.000 0.206 208 M C -0.894 175.423 176.300 0.028 0.000 1.314 208 M CA -0.415 54.715 55.300 -0.284 0.000 1.526 208 M CB 0.065 32.506 32.600 -0.265 0.000 1.101 208 M HN 0.058 nan 8.290 nan 0.000 0.539 209 Y N -1.470 118.874 120.300 0.073 0.000 2.356 209 Y HA 0.763 5.319 4.550 0.009 0.000 0.341 209 Y C -0.111 175.772 175.900 -0.028 0.000 1.343 209 Y CA -0.847 57.214 58.100 -0.066 0.000 1.570 209 Y CB 0.220 38.591 38.460 -0.148 0.000 1.558 209 Y HN 0.462 nan 8.280 nan 0.000 0.557 210 D N -2.958 117.522 120.400 0.133 0.000 3.455 210 D HA 0.156 4.801 4.640 0.009 0.000 0.320 210 D C 0.270 176.396 176.300 -0.289 0.000 1.401 210 D CA -0.683 53.144 54.000 -0.289 0.000 0.982 210 D CB -0.003 40.402 40.800 -0.658 0.000 1.397 210 D HN 0.401 nan 8.370 nan 0.000 0.607 211 Y N 0.379 120.474 120.300 -0.342 0.000 2.333 211 Y HA -0.081 4.474 4.550 0.008 0.000 0.290 211 Y C 2.699 178.445 175.900 -0.258 0.000 1.144 211 Y CA 1.173 58.970 58.100 -0.504 0.000 1.228 211 Y CB -0.542 37.317 38.460 -1.000 0.000 0.985 211 Y HN 0.362 nan 8.280 nan 0.000 0.542 212 S N 0.502 116.216 115.700 0.024 0.000 2.402 212 S HA -0.265 4.210 4.470 0.009 0.000 0.233 212 S C 1.961 176.618 174.600 0.096 0.000 1.030 212 S CA 1.288 59.545 58.200 0.095 0.000 1.003 212 S CB -0.954 62.332 63.200 0.143 0.000 0.813 212 S HN 0.406 nan 8.310 nan 0.000 0.477 213 L N 2.769 124.004 121.223 0.021 0.000 2.064 213 L HA -0.197 4.148 4.340 0.009 0.000 0.216 213 L C 1.684 178.606 176.870 0.086 0.000 1.077 213 L CA 2.166 56.985 54.840 -0.036 0.000 0.766 213 L CB -1.217 40.711 42.059 -0.217 0.000 0.890 213 L HN 0.188 nan 8.230 nan 0.000 0.435 214 D N -1.221 119.256 120.400 0.127 0.000 2.178 214 D HA -0.142 4.503 4.640 0.009 0.000 0.202 214 D C 2.168 178.555 176.300 0.145 0.000 0.974 214 D CA 1.167 55.265 54.000 0.163 0.000 0.841 214 D CB -0.033 40.935 40.800 0.279 0.000 0.953 214 D HN 0.367 nan 8.370 nan 0.000 0.478 215 M N -0.827 118.869 119.600 0.161 0.000 2.349 215 M HA -0.071 4.414 4.480 0.009 0.000 0.266 215 M C 2.090 178.422 176.300 0.053 0.000 1.076 215 M CA 0.458 55.813 55.300 0.092 0.000 1.126 215 M CB -0.961 31.698 32.600 0.099 0.000 1.392 215 M HN 0.272 nan 8.290 nan 0.000 0.440 216 W N 1.856 123.134 121.300 -0.037 0.000 2.354 216 W HA -0.189 4.476 4.660 0.008 0.000 0.315 216 W C 1.994 178.509 176.519 -0.007 0.000 1.206 216 W CA 1.988 59.303 57.345 -0.051 0.000 1.290 216 W CB -0.438 28.985 29.460 -0.061 0.000 1.152 216 W HN 0.219 nan 8.180 nan 0.000 0.489 217 S N 1.497 117.334 115.700 0.229 0.000 2.359 217 S HA -0.267 4.208 4.470 0.009 0.000 0.223 217 S C 1.744 176.377 174.600 0.056 0.000 1.039 217 S CA 1.715 60.054 58.200 0.232 0.000 1.042 217 S CB -1.111 62.215 63.200 0.209 0.000 0.915 217 S HN 0.258 nan 8.310 nan 0.000 0.439 218 L N 2.135 123.335 121.223 -0.038 0.000 1.997 218 L HA -0.116 4.229 4.340 0.009 0.000 0.216 218 L C 2.406 179.125 176.870 -0.252 0.000 1.074 218 L CA 2.214 56.981 54.840 -0.122 0.000 0.763 218 L CB -1.449 40.554 42.059 -0.092 0.000 0.890 218 L HN 0.344 nan 8.230 nan 0.000 0.434 219 G N -1.364 107.218 108.800 -0.362 0.000 2.513 219 G HA2 -0.345 3.620 3.960 0.009 0.000 0.219 219 G HA3 -0.345 3.620 3.960 0.009 0.000 0.219 219 G C 1.614 176.158 174.900 -0.593 0.000 1.160 219 G CA 1.229 45.986 45.100 -0.571 0.000 0.767 219 G HN 0.577 nan 8.290 nan 0.000 0.571 220 C N 0.191 119.195 119.300 -0.494 0.000 2.422 220 C HA 0.069 4.534 4.460 0.009 0.000 0.279 220 C C 2.963 177.754 174.990 -0.332 0.000 1.305 220 C CA 1.028 59.796 59.018 -0.417 0.000 1.757 220 C CB -0.867 26.684 27.740 -0.315 0.000 1.962 220 C HN 0.474 nan 8.230 nan 0.000 0.499 221 M N -0.297 119.193 119.600 -0.183 0.000 2.098 221 M HA -0.086 4.399 4.480 0.009 0.000 0.262 221 M C 2.255 178.270 176.300 -0.475 0.000 1.072 221 M CA 1.394 56.554 55.300 -0.234 0.000 1.133 221 M CB -0.587 31.876 32.600 -0.230 0.000 1.344 221 M HN 0.307 nan 8.290 nan 0.000 0.414 222 L N 0.885 121.820 121.223 -0.480 0.000 2.043 222 L HA -0.190 4.155 4.340 0.009 0.000 0.212 222 L C 2.443 178.877 176.870 -0.727 0.000 1.075 222 L CA 2.239 56.752 54.840 -0.545 0.000 0.752 222 L CB -0.797 40.944 42.059 -0.531 0.000 0.891 222 L HN 0.242 nan 8.230 nan 0.000 0.432 223 A N -0.888 121.430 122.820 -0.837 0.000 1.858 223 A HA -0.231 4.094 4.320 0.009 0.000 0.216 223 A C 2.497 179.607 177.584 -0.790 0.000 1.190 223 A CA 2.238 53.620 52.037 -1.092 0.000 0.617 223 A CB -1.300 16.760 19.000 -1.567 0.000 0.827 223 A HN 0.663 nan 8.150 nan 0.000 0.443 224 S N -0.862 114.498 115.700 -0.567 0.000 2.447 224 S HA -0.096 4.379 4.470 0.009 0.000 0.233 224 S C 1.966 176.313 174.600 -0.423 0.000 1.006 224 S CA 1.588 59.602 58.200 -0.311 0.000 0.957 224 S CB -0.486 62.586 63.200 -0.214 0.000 0.773 224 S HN 0.493 nan 8.310 nan 0.000 0.507 225 M N 1.117 120.340 119.600 -0.628 0.000 2.193 225 M HA 0.174 4.659 4.480 0.009 0.000 0.265 225 M C 2.359 178.403 176.300 -0.426 0.000 1.071 225 M CA 1.432 56.337 55.300 -0.657 0.000 1.140 225 M CB -0.412 31.772 32.600 -0.692 0.000 1.369 225 M HN 0.544 nan 8.290 nan 0.000 0.423 226 I N -3.048 117.197 120.570 -0.541 0.000 2.584 226 I HA -0.088 4.087 4.170 0.009 0.000 0.255 226 I C 1.252 177.088 176.117 -0.468 0.000 1.145 226 I CA 1.226 62.193 61.300 -0.556 0.000 1.462 226 I CB -0.390 37.154 38.000 -0.760 0.000 1.102 226 I HN 0.018 nan 8.210 nan 0.000 0.433 227 F N 1.900 121.688 119.950 -0.270 0.000 2.797 227 F HA 0.306 4.838 4.527 0.008 0.000 0.302 227 F C 1.078 176.828 175.800 -0.083 0.000 1.130 227 F CA -0.513 57.384 58.000 -0.172 0.000 1.387 227 F CB -0.822 38.117 39.000 -0.100 0.000 1.107 227 F HN 0.119 nan 8.300 nan 0.000 0.577 228 R N 1.887 122.413 120.500 0.044 0.000 2.884 228 R HA -0.258 4.087 4.340 0.009 0.000 0.251 228 R C -0.356 176.039 176.300 0.159 0.000 0.870 228 R CA 0.556 56.715 56.100 0.098 0.000 0.647 228 R CB -1.246 29.143 30.300 0.147 0.000 1.415 228 R HN 0.371 nan 8.270 nan 0.000 0.513 229 K N 2.292 122.770 120.400 0.130 0.000 2.865 229 K HA 0.083 4.408 4.320 0.009 0.000 0.215 229 K C -1.073 175.573 176.600 0.077 0.000 1.120 229 K CA -0.523 55.841 56.287 0.128 0.000 1.037 229 K CB 0.799 33.410 32.500 0.186 0.000 1.233 229 K HN 0.403 nan 8.250 nan 0.000 0.577 230 E N 2.782 123.036 120.200 0.090 0.000 2.351 230 E HA 0.213 4.568 4.350 0.009 0.000 0.266 230 E C -2.123 174.478 176.600 0.001 0.000 1.031 230 E CA -0.108 56.351 56.400 0.098 0.000 0.911 230 E CB 0.528 30.328 29.700 0.166 0.000 0.986 230 E HN 0.515 nan 8.360 nan 0.000 0.446 231 P HA -0.198 nan 4.420 nan 0.000 0.014 231 P C -0.303 176.862 177.300 -0.226 0.000 0.730 231 P CA 0.844 63.753 63.100 -0.318 0.000 1.035 231 P CB -1.431 29.921 31.700 -0.581 0.000 1.908 232 F N 2.184 121.893 119.950 -0.401 0.000 2.206 232 F HA 0.323 4.855 4.527 0.009 0.000 0.298 232 F C 0.863 176.299 175.800 -0.606 0.000 1.090 232 F CA 1.217 58.904 58.000 -0.521 0.000 1.323 232 F CB 0.305 38.891 39.000 -0.689 0.000 1.028 232 F HN 0.297 nan 8.300 nan 0.000 0.492 233 F N 1.274 121.116 119.950 -0.181 0.000 2.291 233 F HA 0.210 4.742 4.527 0.008 0.000 0.368 233 F C 0.406 176.113 175.800 -0.155 0.000 1.085 233 F CA -0.834 57.065 58.000 -0.169 0.000 1.165 233 F CB -0.347 38.655 39.000 0.002 0.000 1.429 233 F HN -0.044 nan 8.300 nan 0.000 0.503 234 H N 2.935 121.902 119.070 -0.171 0.000 2.799 234 H HA 0.290 4.851 4.556 0.008 0.000 0.225 234 H C 0.502 175.736 175.328 -0.158 0.000 1.904 234 H CA -0.145 55.710 56.048 -0.322 0.000 1.344 234 H CB -0.083 29.462 29.762 -0.362 0.000 1.744 234 H HN 0.713 nan 8.280 nan 0.000 0.542 235 G N 0.923 109.771 108.800 0.080 0.000 2.569 235 G HA2 -0.013 3.952 3.960 0.009 0.000 0.249 235 G HA3 -0.013 3.952 3.960 0.009 0.000 0.249 235 G C 0.428 175.332 174.900 0.007 0.000 1.216 235 G CA -0.355 44.801 45.100 0.093 0.000 0.845 235 G HN 0.694 nan 8.290 nan 0.000 0.568 236 H N -0.208 118.979 119.070 0.194 0.000 2.652 236 H HA 0.171 4.732 4.556 0.008 0.000 0.274 236 H C -0.129 175.263 175.328 0.107 0.000 1.021 236 H CA 0.763 56.905 56.048 0.156 0.000 1.187 236 H CB 0.761 30.610 29.762 0.144 0.000 1.505 236 H HN 0.800 nan 8.280 nan 0.000 0.530 237 D N -2.361 118.161 120.400 0.202 0.000 2.769 237 D HA -0.019 4.626 4.640 0.009 0.000 0.309 237 D C 0.036 176.451 176.300 0.192 0.000 1.315 237 D CA -0.696 53.400 54.000 0.159 0.000 0.780 237 D CB -0.014 40.866 40.800 0.132 0.000 1.312 237 D HN -0.336 nan 8.370 nan 0.000 0.437 238 N N -0.945 117.892 118.700 0.227 0.000 2.609 238 N HA -0.001 4.745 4.740 0.009 0.000 0.190 238 N C 0.191 175.849 175.510 0.246 0.000 1.157 238 N CA 0.751 53.926 53.050 0.209 0.000 0.918 238 N CB -0.242 38.346 38.487 0.167 0.000 0.978 238 N HN 0.360 nan 8.380 nan 0.000 0.448 239 Y N -0.240 120.111 120.300 0.085 0.000 2.422 239 Y HA 0.112 4.667 4.550 0.009 0.000 0.291 239 Y C 1.965 177.997 175.900 0.220 0.000 1.144 239 Y CA -0.028 58.133 58.100 0.102 0.000 1.208 239 Y CB -0.351 37.987 38.460 -0.202 0.000 1.195 239 Y HN -0.044 nan 8.280 nan 0.000 0.535 240 D N -0.196 120.392 120.400 0.313 0.000 2.264 240 D HA -0.152 4.493 4.640 0.009 0.000 0.208 240 D C 2.007 178.424 176.300 0.194 0.000 0.966 240 D CA 0.714 54.858 54.000 0.240 0.000 0.864 240 D CB 0.186 41.123 40.800 0.227 0.000 0.933 240 D HN 0.144 nan 8.370 nan 0.000 0.499 241 Q N -0.198 119.713 119.800 0.184 0.000 2.084 241 Q HA -0.088 4.257 4.340 0.009 0.000 0.202 241 Q C 1.829 177.869 176.000 0.066 0.000 0.978 241 Q CA 0.996 56.877 55.803 0.130 0.000 0.844 241 Q CB -0.471 28.335 28.738 0.113 0.000 0.898 241 Q HN 0.342 nan 8.270 nan 0.000 0.426 242 L N -0.607 120.667 121.223 0.085 0.000 2.275 242 L HA -0.038 4.307 4.340 0.009 0.000 0.215 242 L C 1.860 178.734 176.870 0.006 0.000 1.119 242 L CA 1.144 55.973 54.840 -0.018 0.000 0.790 242 L CB -0.321 41.660 42.059 -0.130 0.000 0.919 242 L HN 0.140 nan 8.230 nan 0.000 0.443 243 V N -0.597 119.377 119.914 0.100 0.000 2.407 243 V HA -0.149 3.976 4.120 0.009 0.000 0.245 243 V C 2.661 178.757 176.094 0.003 0.000 1.041 243 V CA 1.149 63.494 62.300 0.075 0.000 1.040 243 V CB -0.626 31.284 31.823 0.145 0.000 0.671 243 V HN 0.383 nan 8.190 nan 0.000 0.455 244 R N -0.029 120.495 120.500 0.040 0.000 2.120 244 R HA -0.032 4.313 4.340 0.009 0.000 0.234 244 R C 2.081 178.408 176.300 0.045 0.000 1.123 244 R CA 1.409 57.543 56.100 0.056 0.000 0.975 244 R CB -0.823 29.553 30.300 0.127 0.000 0.866 244 R HN 0.456 nan 8.270 nan 0.000 0.446 245 I N 0.631 121.131 120.570 -0.117 0.000 2.202 245 I HA -0.203 3.972 4.170 0.009 0.000 0.242 245 I C 2.494 178.573 176.117 -0.064 0.000 1.091 245 I CA 1.254 62.356 61.300 -0.330 0.000 1.368 245 I CB -0.400 37.357 38.000 -0.404 0.000 1.058 245 I HN 0.073 nan 8.210 nan 0.000 0.410 246 A N 0.667 123.482 122.820 -0.008 0.000 1.933 246 A HA -0.235 4.090 4.320 0.009 0.000 0.218 246 A C 2.209 179.765 177.584 -0.048 0.000 1.175 246 A CA 1.628 53.695 52.037 0.050 0.000 0.628 246 A CB -0.498 18.508 19.000 0.010 0.000 0.814 246 A HN 0.323 nan 8.150 nan 0.000 0.444 247 K N -0.757 119.514 120.400 -0.214 0.000 2.442 247 K HA 0.018 4.344 4.320 0.009 0.000 0.198 247 K C 1.301 177.878 176.600 -0.039 0.000 1.044 247 K CA 1.034 57.136 56.287 -0.308 0.000 0.948 247 K CB -0.017 32.298 32.500 -0.309 0.000 0.762 247 K HN 0.389 nan 8.250 nan 0.000 0.472 248 V N -0.109 119.838 119.914 0.054 0.000 2.911 248 V HA -0.012 4.114 4.120 0.009 0.000 0.237 248 V C 1.542 177.652 176.094 0.026 0.000 1.156 248 V CA 0.477 62.847 62.300 0.117 0.000 1.180 248 V CB 0.073 32.075 31.823 0.298 0.000 0.932 248 V HN 0.173 nan 8.190 nan 0.000 0.483 249 L N 0.740 121.990 121.223 0.046 0.000 2.554 249 L HA 0.406 4.751 4.340 0.009 0.000 0.226 249 L C 1.139 178.097 176.870 0.147 0.000 1.137 249 L CA 0.823 55.674 54.840 0.018 0.000 0.863 249 L CB -0.754 41.185 42.059 -0.201 0.000 0.985 249 L HN 0.570 nan 8.230 nan 0.000 0.451 250 G N 0.403 109.295 108.800 0.153 0.000 2.814 250 G HA2 -0.277 3.688 3.960 0.009 0.000 0.677 250 G HA3 -0.277 3.688 3.960 0.009 0.000 0.677 250 G C 0.545 175.565 174.900 0.201 0.000 1.429 250 G CA -0.070 45.136 45.100 0.178 0.000 0.868 250 G HN 0.232 nan 8.290 nan 0.000 0.553 251 T N -2.800 111.850 114.554 0.160 0.000 3.040 251 T HA 0.193 4.548 4.350 0.009 0.000 0.252 251 T C 1.762 176.512 174.700 0.083 0.000 1.064 251 T CA 1.429 63.569 62.100 0.066 0.000 1.110 251 T CB 0.008 68.990 68.868 0.190 0.000 0.921 251 T HN 0.764 nan 8.240 nan 0.000 0.480 252 E N 2.020 122.303 120.200 0.138 0.000 2.058 252 E HA -0.189 4.166 4.350 0.009 0.000 0.194 252 E C 1.738 178.391 176.600 0.090 0.000 0.997 252 E CA 1.517 57.999 56.400 0.136 0.000 0.801 252 E CB -0.332 29.427 29.700 0.099 0.000 0.746 252 E HN 0.430 nan 8.360 nan 0.000 0.450 253 D N 1.249 121.700 120.400 0.084 0.000 2.097 253 D HA -0.134 4.511 4.640 0.009 0.000 0.195 253 D C 2.067 178.277 176.300 -0.151 0.000 0.989 253 D CA 0.527 54.582 54.000 0.092 0.000 0.827 253 D CB -0.438 40.537 40.800 0.293 0.000 0.966 253 D HN 0.072 nan 8.370 nan 0.000 0.456 254 L N -0.179 120.651 121.223 -0.656 0.000 1.997 254 L HA -0.303 4.042 4.340 0.009 0.000 0.216 254 L C 2.335 178.906 176.870 -0.499 0.000 1.074 254 L CA 1.643 55.779 54.840 -1.174 0.000 0.763 254 L CB -0.267 41.065 42.059 -1.212 0.000 0.890 254 L HN 0.108 nan 8.230 nan 0.000 0.434 255 Y N 0.088 120.264 120.300 -0.207 0.000 2.242 255 Y HA -0.227 4.328 4.550 0.009 0.000 0.291 255 Y C 2.407 178.267 175.900 -0.068 0.000 1.137 255 Y CA 1.262 59.292 58.100 -0.116 0.000 1.181 255 Y CB -0.513 37.898 38.460 -0.080 0.000 0.989 255 Y HN 0.315 nan 8.280 nan 0.000 0.527 256 D N -1.292 119.172 120.400 0.106 0.000 2.144 256 D HA -0.220 4.425 4.640 0.009 0.000 0.199 256 D C 1.912 178.257 176.300 0.075 0.000 0.984 256 D CA 1.196 55.239 54.000 0.072 0.000 0.834 256 D CB -0.646 40.195 40.800 0.067 0.000 0.955 256 D HN 0.352 nan 8.370 nan 0.000 0.465 257 Y N 1.607 121.874 120.300 -0.056 0.000 2.145 257 Y HA -0.168 4.387 4.550 0.009 0.000 0.286 257 Y C 2.038 177.952 175.900 0.024 0.000 1.145 257 Y CA 1.056 59.147 58.100 -0.014 0.000 1.148 257 Y CB -0.345 38.072 38.460 -0.071 0.000 0.981 257 Y HN -0.131 nan 8.280 nan 0.000 0.507 258 I N 0.534 121.010 120.570 -0.156 0.000 2.118 258 I HA -0.343 3.833 4.170 0.009 0.000 0.241 258 I C 2.118 178.174 176.117 -0.101 0.000 1.070 258 I CA 1.973 63.158 61.300 -0.190 0.000 1.327 258 I CB -1.275 36.691 38.000 -0.056 0.000 1.034 258 I HN 0.322 nan 8.210 nan 0.000 0.405 259 D N 0.840 121.218 120.400 -0.038 0.000 2.097 259 D HA -0.217 4.428 4.640 0.009 0.000 0.195 259 D C 2.176 178.423 176.300 -0.087 0.000 0.989 259 D CA 1.238 55.215 54.000 -0.037 0.000 0.827 259 D CB -0.065 40.726 40.800 -0.014 0.000 0.966 259 D HN 0.362 nan 8.370 nan 0.000 0.456 260 K N 0.117 120.434 120.400 -0.138 0.000 2.103 260 K HA -0.190 4.136 4.320 0.009 0.000 0.207 260 K C 1.156 177.501 176.600 -0.426 0.000 1.048 260 K CA 1.263 57.375 56.287 -0.292 0.000 0.930 260 K CB -0.047 32.229 32.500 -0.374 0.000 0.716 260 K HN 0.201 nan 8.250 nan 0.000 0.444 261 Y N 0.453 120.645 120.300 -0.180 0.000 2.555 261 Y HA 0.190 4.745 4.550 0.009 0.000 0.259 261 Y C 0.035 175.903 175.900 -0.053 0.000 1.179 261 Y CA -0.287 57.728 58.100 -0.141 0.000 1.230 261 Y CB -0.009 38.239 38.460 -0.352 0.000 1.146 261 Y HN 0.177 nan 8.280 nan 0.000 0.526 262 N N 1.553 120.271 118.700 0.031 0.000 2.705 262 N HA -0.236 4.509 4.740 0.009 0.000 0.255 262 N C -0.775 174.772 175.510 0.061 0.000 1.008 262 N CA 0.017 53.089 53.050 0.036 0.000 0.742 262 N CB -0.850 37.662 38.487 0.042 0.000 0.906 262 N HN 0.352 nan 8.380 nan 0.000 0.541 263 I N 1.298 121.886 120.570 0.030 0.000 2.371 263 I HA 0.059 4.234 4.170 0.009 0.000 0.290 263 I C 0.957 177.093 176.117 0.031 0.000 1.028 263 I CA -0.229 61.095 61.300 0.041 0.000 1.345 263 I CB 1.096 39.070 38.000 -0.042 0.000 1.407 263 I HN 0.184 nan 8.210 nan 0.000 0.501 264 E N 6.354 126.583 120.200 0.049 0.000 2.166 264 E HA 0.136 4.491 4.350 0.009 0.000 0.279 264 E C -0.983 175.656 176.600 0.065 0.000 1.095 264 E CA -0.725 55.706 56.400 0.052 0.000 0.888 264 E CB 0.803 30.533 29.700 0.050 0.000 1.041 264 E HN 0.325 nan 8.360 nan 0.000 0.414 265 L N 5.275 126.546 121.223 0.079 0.000 2.326 265 L HA 0.151 4.497 4.340 0.009 0.000 0.278 265 L C -0.000 176.987 176.870 0.196 0.000 1.092 265 L CA -0.071 54.842 54.840 0.121 0.000 0.810 265 L CB 1.202 43.327 42.059 0.111 0.000 1.153 265 L HN 0.521 nan 8.230 nan 0.000 0.439 266 D N 5.967 126.542 120.400 0.292 0.000 2.533 266 D HA 0.006 4.651 4.640 0.009 0.000 0.236 266 D C -1.524 174.905 176.300 0.215 0.000 1.137 266 D CA 0.033 54.174 54.000 0.235 0.000 0.867 266 D CB 1.762 42.673 40.800 0.185 0.000 1.170 266 D HN 0.563 nan 8.370 nan 0.000 0.474 267 P HA -0.289 nan 4.420 nan 0.000 0.218 267 P C 1.507 178.871 177.300 0.106 0.000 1.152 267 P CA 3.298 66.463 63.100 0.109 0.000 0.857 267 P CB -0.217 31.524 31.700 0.069 0.000 0.787 268 R N -1.506 119.039 120.500 0.074 0.000 2.082 268 R HA -0.120 4.225 4.340 0.009 0.000 0.234 268 R C 2.190 178.530 176.300 0.066 0.000 1.136 268 R CA 2.235 58.346 56.100 0.017 0.000 0.935 268 R CB -2.349 27.925 30.300 -0.043 0.000 0.842 268 R HN 0.501 nan 8.270 nan 0.000 0.430 269 F N 1.766 121.828 119.950 0.187 0.000 2.176 269 F HA -0.285 4.247 4.527 0.009 0.000 0.301 269 F C 3.103 178.981 175.800 0.129 0.000 1.071 269 F CA 1.869 59.952 58.000 0.139 0.000 1.289 269 F CB -0.941 38.102 39.000 0.071 0.000 1.028 269 F HN 0.566 nan 8.300 nan 0.000 0.494 270 N N 0.343 119.217 118.700 0.290 0.000 2.247 270 N HA -0.208 4.537 4.740 0.009 0.000 0.189 270 N C 1.214 176.824 175.510 0.167 0.000 1.009 270 N CA 1.883 55.057 53.050 0.208 0.000 0.872 270 N CB -1.507 37.065 38.487 0.141 0.000 0.980 270 N HN 0.562 nan 8.380 nan 0.000 0.436 271 D N -0.652 119.839 120.400 0.151 0.000 2.431 271 D HA 0.418 5.063 4.640 0.009 0.000 0.213 271 D C 1.411 177.790 176.300 0.130 0.000 1.130 271 D CA 0.628 54.696 54.000 0.114 0.000 0.834 271 D CB -0.107 40.737 40.800 0.074 0.000 0.985 271 D HN 0.638 nan 8.370 nan 0.000 0.504 272 I N -2.822 117.858 120.570 0.184 0.000 4.338 272 I HA 0.225 4.401 4.170 0.009 0.000 0.315 272 I C 2.246 178.504 176.117 0.235 0.000 1.262 272 I CA 0.173 61.590 61.300 0.195 0.000 1.298 272 I CB -0.745 37.374 38.000 0.199 0.000 1.257 272 I HN 0.081 nan 8.210 nan 0.000 0.444 273 L N 1.966 123.347 121.223 0.264 0.000 1.994 273 L HA 0.101 4.446 4.340 0.009 0.000 0.208 273 L C 1.954 178.997 176.870 0.289 0.000 1.071 273 L CA 1.916 56.908 54.840 0.253 0.000 0.745 273 L CB -1.132 41.026 42.059 0.164 0.000 0.892 273 L HN 0.567 nan 8.230 nan 0.000 0.431 274 G N -0.141 108.790 108.800 0.218 0.000 2.531 274 G HA2 -0.260 3.705 3.960 0.009 0.000 0.274 274 G HA3 -0.260 3.705 3.960 0.009 0.000 0.274 274 G C -0.193 174.749 174.900 0.070 0.000 1.159 274 G CA -0.104 45.060 45.100 0.106 0.000 0.969 274 G HN 0.247 nan 8.290 nan 0.000 0.554 275 R N 0.991 121.401 120.500 -0.149 0.000 2.599 275 R HA 0.673 5.019 4.340 0.009 0.000 0.295 275 R C -1.000 175.023 176.300 -0.462 0.000 0.963 275 R CA -0.667 55.343 56.100 -0.149 0.000 0.883 275 R CB 1.923 32.157 30.300 -0.110 0.000 1.171 275 R HN 0.771 nan 8.270 nan 0.000 0.450 276 H N 0.088 119.199 119.070 0.068 0.000 3.029 276 H HA 0.163 4.724 4.556 0.009 0.000 0.358 276 H C -0.293 175.061 175.328 0.043 0.000 1.129 276 H CA -0.480 55.598 56.048 0.050 0.000 1.230 276 H CB 2.254 32.050 29.762 0.056 0.000 1.827 276 H HN 0.736 nan 8.280 nan 0.000 0.530 277 S N 2.029 117.813 115.700 0.139 0.000 2.614 277 S HA 0.267 4.742 4.470 0.009 0.000 0.265 277 S C 0.542 175.179 174.600 0.062 0.000 1.303 277 S CA -0.892 57.352 58.200 0.073 0.000 1.000 277 S CB 1.629 64.847 63.200 0.030 0.000 0.935 277 S HN 0.604 nan 8.310 nan 0.000 0.551 278 R N 1.305 121.818 120.500 0.022 0.000 2.296 278 R HA 0.133 4.479 4.340 0.009 0.000 0.327 278 R C -0.421 175.818 176.300 -0.102 0.000 1.137 278 R CA -0.552 55.534 56.100 -0.024 0.000 1.020 278 R CB 0.090 30.380 30.300 -0.016 0.000 1.110 278 R HN 0.478 nan 8.270 nan 0.000 0.499 279 K N 3.255 123.580 120.400 -0.124 0.000 2.527 279 K HA -0.056 4.269 4.320 0.009 0.000 0.278 279 K C 0.167 176.578 176.600 -0.316 0.000 0.981 279 K CA 0.444 56.615 56.287 -0.194 0.000 1.009 279 K CB 0.389 32.777 32.500 -0.187 0.000 0.895 279 K HN 0.512 nan 8.250 nan 0.000 0.493 280 R N 1.066 121.407 120.500 -0.265 0.000 2.441 280 R HA 0.071 4.417 4.340 0.009 0.000 0.284 280 R C 0.953 177.146 176.300 -0.179 0.000 1.070 280 R CA -0.215 55.741 56.100 -0.241 0.000 1.047 280 R CB 0.381 30.621 30.300 -0.100 0.000 1.016 280 R HN 0.666 nan 8.270 nan 0.000 0.477 281 W N 1.632 123.016 121.300 0.140 0.000 2.350 281 W HA -0.227 4.438 4.660 0.008 0.000 0.289 281 W C 1.859 178.465 176.519 0.145 0.000 1.215 281 W CA 1.167 58.668 57.345 0.261 0.000 1.236 281 W CB -0.035 29.583 29.460 0.263 0.000 1.130 281 W HN 0.732 nan 8.180 nan 0.000 0.541 282 E N 1.603 121.943 120.200 0.233 0.000 2.273 282 E HA -0.288 4.067 4.350 0.009 0.000 0.198 282 E C 1.830 178.413 176.600 -0.029 0.000 1.002 282 E CA 1.583 58.051 56.400 0.114 0.000 0.828 282 E CB -0.710 29.031 29.700 0.067 0.000 0.747 282 E HN 0.487 nan 8.360 nan 0.000 0.491 283 R N 0.144 120.515 120.500 -0.216 0.000 2.323 283 R HA 0.017 4.362 4.340 0.009 0.000 0.198 283 R C 0.640 176.600 176.300 -0.566 0.000 0.988 283 R CA 0.717 56.570 56.100 -0.412 0.000 1.041 283 R CB -0.174 29.794 30.300 -0.553 0.000 0.926 283 R HN 0.148 nan 8.270 nan 0.000 0.476 284 F N 0.163 119.991 119.950 -0.204 0.000 2.678 284 F HA 0.300 4.832 4.527 0.008 0.000 0.305 284 F C 0.219 175.843 175.800 -0.294 0.000 1.090 284 F CA -0.614 57.157 58.000 -0.382 0.000 1.272 284 F CB 0.753 39.163 39.000 -0.983 0.000 1.060 284 F HN -0.217 nan 8.300 nan 0.000 0.576 285 V N 2.162 122.078 119.914 0.004 0.000 2.567 285 V HA 0.357 4.482 4.120 0.009 0.000 0.289 285 V C 0.019 176.117 176.094 0.007 0.000 1.049 285 V CA -0.530 61.780 62.300 0.016 0.000 0.969 285 V CB 0.951 32.845 31.823 0.119 0.000 0.995 285 V HN 0.405 nan 8.190 nan 0.000 0.471 286 H N 0.746 119.894 119.070 0.129 0.000 2.883 286 H HA 0.234 4.796 4.556 0.009 0.000 0.277 286 H C 0.933 176.325 175.328 0.107 0.000 1.451 286 H CA -0.097 56.007 56.048 0.093 0.000 1.157 286 H CB 1.131 30.936 29.762 0.071 0.000 1.851 286 H HN 0.456 nan 8.280 nan 0.000 0.566 287 S N -0.111 115.788 115.700 0.330 0.000 2.419 287 S HA -0.204 4.272 4.470 0.009 0.000 0.235 287 S C 1.135 175.899 174.600 0.273 0.000 1.019 287 S CA 1.550 59.883 58.200 0.222 0.000 0.982 287 S CB -0.363 62.914 63.200 0.130 0.000 0.789 287 S HN 0.585 nan 8.310 nan 0.000 0.490 288 E N 2.734 123.199 120.200 0.441 0.000 2.107 288 E HA -0.074 4.281 4.350 0.009 0.000 0.191 288 E C 1.323 178.165 176.600 0.403 0.000 0.982 288 E CA 1.272 57.899 56.400 0.379 0.000 0.809 288 E CB -0.540 29.388 29.700 0.381 0.000 0.756 288 E HN 0.917 nan 8.360 nan 0.000 0.459 289 N N 0.505 119.365 118.700 0.267 0.000 2.184 289 N HA -0.077 4.669 4.740 0.009 0.000 0.206 289 N C 1.472 176.973 175.510 -0.014 0.000 1.151 289 N CA 0.220 53.301 53.050 0.050 0.000 0.878 289 N CB -0.262 38.181 38.487 -0.074 0.000 1.014 289 N HN 0.214 nan 8.380 nan 0.000 0.512 290 Q N 0.645 120.528 119.800 0.138 0.000 2.226 290 Q HA -0.215 4.130 4.340 0.009 0.000 0.204 290 Q C 1.106 177.164 176.000 0.097 0.000 0.975 290 Q CA 1.392 57.258 55.803 0.105 0.000 0.866 290 Q CB -0.882 27.935 28.738 0.132 0.000 0.915 290 Q HN 0.635 nan 8.270 nan 0.000 0.440 291 H N 0.331 119.422 119.070 0.034 0.000 2.546 291 H HA 0.063 4.624 4.556 0.008 0.000 0.277 291 H C 1.398 176.738 175.328 0.021 0.000 1.004 291 H CA 0.754 56.821 56.048 0.031 0.000 1.231 291 H CB -0.095 29.691 29.762 0.040 0.000 1.382 291 H HN 0.360 nan 8.280 nan 0.000 0.580 292 L N 0.395 121.409 121.223 -0.347 0.000 2.575 292 L HA 0.203 4.549 4.340 0.009 0.000 0.228 292 L C 0.516 177.272 176.870 -0.190 0.000 1.075 292 L CA -0.141 54.525 54.840 -0.289 0.000 0.867 292 L CB 0.567 42.377 42.059 -0.415 0.000 1.097 292 L HN -0.074 nan 8.230 nan 0.000 0.485 293 V N 0.819 120.635 119.914 -0.163 0.000 2.649 293 V HA 0.437 4.562 4.120 0.009 0.000 0.292 293 V C 0.171 176.234 176.094 -0.052 0.000 1.055 293 V CA -0.235 61.985 62.300 -0.133 0.000 1.023 293 V CB 1.193 32.990 31.823 -0.043 0.000 0.992 293 V HN 0.421 nan 8.190 nan 0.000 0.480 294 S N 3.067 118.732 115.700 -0.057 0.000 2.565 294 S HA 0.474 4.949 4.470 0.009 0.000 0.269 294 S C -2.511 172.078 174.600 -0.018 0.000 1.153 294 S CA -1.194 56.999 58.200 -0.010 0.000 0.835 294 S CB 1.783 64.995 63.200 0.019 0.000 1.122 294 S HN 0.353 nan 8.310 nan 0.000 0.462 295 P HA -0.224 nan 4.420 nan 0.000 0.216 295 P C 1.483 178.791 177.300 0.013 0.000 1.154 295 P CA 1.760 64.870 63.100 0.017 0.000 0.865 295 P CB 0.036 31.749 31.700 0.022 0.000 0.789 296 E N -0.319 119.901 120.200 0.034 0.000 2.046 296 E HA -0.106 4.249 4.350 0.009 0.000 0.190 296 E C 2.090 178.651 176.600 -0.065 0.000 0.982 296 E CA 1.311 57.772 56.400 0.101 0.000 0.800 296 E CB -1.286 28.511 29.700 0.163 0.000 0.756 296 E HN 0.097 nan 8.360 nan 0.000 0.449 297 A N 2.123 124.853 122.820 -0.151 0.000 1.927 297 A HA -0.169 4.156 4.320 0.009 0.000 0.220 297 A C 2.440 179.672 177.584 -0.588 0.000 1.185 297 A CA 1.681 53.364 52.037 -0.589 0.000 0.639 297 A CB -0.833 17.928 19.000 -0.398 0.000 0.820 297 A HN 0.249 nan 8.150 nan 0.000 0.451 298 L N -1.215 119.776 121.223 -0.387 0.000 2.131 298 L HA -0.103 4.242 4.340 0.009 0.000 0.206 298 L C 2.368 179.024 176.870 -0.356 0.000 1.087 298 L CA 1.305 55.879 54.840 -0.444 0.000 0.767 298 L CB -0.522 41.426 42.059 -0.185 0.000 0.917 298 L HN 0.381 nan 8.230 nan 0.000 0.441 299 D N 0.248 120.557 120.400 -0.151 0.000 2.078 299 D HA -0.266 4.379 4.640 0.009 0.000 0.193 299 D C 2.011 178.235 176.300 -0.126 0.000 0.990 299 D CA 1.315 55.309 54.000 -0.010 0.000 0.827 299 D CB -0.098 40.813 40.800 0.185 0.000 0.975 299 D HN 0.132 nan 8.370 nan 0.000 0.451 300 F N 1.003 120.588 119.950 -0.609 0.000 2.043 300 F HA -0.208 4.324 4.527 0.009 0.000 0.297 300 F C 2.145 177.566 175.800 -0.631 0.000 1.118 300 F CA 1.517 58.956 58.000 -0.935 0.000 1.202 300 F CB -1.156 37.063 39.000 -1.300 0.000 0.965 300 F HN 0.133 nan 8.300 nan 0.000 0.482 301 L N 0.913 121.583 121.223 -0.922 0.000 2.043 301 L HA -0.254 4.091 4.340 0.009 0.000 0.212 301 L C 2.012 178.404 176.870 -0.796 0.000 1.075 301 L CA 2.635 56.845 54.840 -1.050 0.000 0.752 301 L CB -1.394 39.958 42.059 -1.178 0.000 0.891 301 L HN 0.343 nan 8.230 nan 0.000 0.432 302 D N -1.002 119.052 120.400 -0.576 0.000 2.178 302 D HA -0.189 4.456 4.640 0.009 0.000 0.201 302 D C 1.840 178.077 176.300 -0.105 0.000 0.980 302 D CA 1.124 55.035 54.000 -0.148 0.000 0.842 302 D CB 0.067 40.939 40.800 0.121 0.000 0.948 302 D HN 0.326 nan 8.370 nan 0.000 0.472 303 K N -0.221 120.069 120.400 -0.184 0.000 2.432 303 K HA 0.026 4.352 4.320 0.009 0.000 0.196 303 K C 1.960 178.465 176.600 -0.159 0.000 1.038 303 K CA 0.219 56.446 56.287 -0.100 0.000 0.986 303 K CB 0.305 32.795 32.500 -0.016 0.000 0.782 303 K HN 0.350 nan 8.250 nan 0.000 0.485 304 L N 0.397 121.417 121.223 -0.338 0.000 2.145 304 L HA 0.041 4.386 4.340 0.009 0.000 0.201 304 L C 1.190 177.930 176.870 -0.217 0.000 1.075 304 L CA 0.445 55.090 54.840 -0.325 0.000 0.773 304 L CB -0.146 41.572 42.059 -0.567 0.000 0.936 304 L HN 0.031 nan 8.230 nan 0.000 0.451 305 L N 2.511 123.560 121.223 -0.290 0.000 2.384 305 L HA 0.155 4.500 4.340 0.009 0.000 0.258 305 L C -0.375 176.530 176.870 0.058 0.000 1.266 305 L CA -0.094 54.582 54.840 -0.273 0.000 1.162 305 L CB -0.450 41.390 42.059 -0.365 0.000 1.375 305 L HN 0.160 nan 8.230 nan 0.000 0.420 306 R N 0.950 121.560 120.500 0.183 0.000 2.562 306 R HA 0.228 4.573 4.340 0.009 0.000 0.298 306 R C 0.277 176.560 176.300 -0.029 0.000 0.961 306 R CA -0.799 55.338 56.100 0.062 0.000 0.881 306 R CB 1.221 31.543 30.300 0.037 0.000 1.159 306 R HN 0.180 nan 8.270 nan 0.000 0.450 307 Y N 0.292 120.494 120.300 -0.162 0.000 2.081 307 Y HA -0.213 4.342 4.550 0.008 0.000 0.280 307 Y C 1.172 176.476 175.900 -0.994 0.000 1.163 307 Y CA 1.539 59.267 58.100 -0.620 0.000 1.135 307 Y CB -0.078 38.025 38.460 -0.597 0.000 0.970 307 Y HN 0.458 nan 8.280 nan 0.000 0.498 308 D N 0.620 120.738 120.400 -0.471 0.000 2.389 308 D HA -0.083 4.562 4.640 0.009 0.000 0.263 308 D C 1.267 177.471 176.300 -0.160 0.000 1.255 308 D CA 0.173 54.013 54.000 -0.266 0.000 0.914 308 D CB 0.117 40.940 40.800 0.037 0.000 1.116 308 D HN 0.510 nan 8.370 nan 0.000 0.502 309 H N 2.572 121.589 119.070 -0.089 0.000 2.491 309 H HA -0.088 4.474 4.556 0.009 0.000 0.290 309 H C 0.979 176.336 175.328 0.048 0.000 1.050 309 H CA 0.640 56.671 56.048 -0.029 0.000 1.309 309 H CB 0.099 29.838 29.762 -0.039 0.000 1.392 309 H HN 0.519 nan 8.280 nan 0.000 0.554 310 Q N 1.109 120.786 119.800 -0.205 0.000 2.369 310 Q HA -0.044 4.301 4.340 0.009 0.000 0.206 310 Q C 1.832 177.844 176.000 0.019 0.000 0.963 310 Q CA 1.282 57.063 55.803 -0.037 0.000 0.894 310 Q CB 0.302 29.028 28.738 -0.021 0.000 0.965 310 Q HN 0.605 nan 8.270 nan 0.000 0.475 311 S N -0.899 114.810 115.700 0.015 0.000 2.540 311 S HA 0.183 4.659 4.470 0.009 0.000 0.218 311 S C 0.414 175.039 174.600 0.042 0.000 0.977 311 S CA -0.550 57.669 58.200 0.032 0.000 0.918 311 S CB 0.345 63.564 63.200 0.031 0.000 0.806 311 S HN 0.093 nan 8.310 nan 0.000 0.496 312 R N 0.884 121.415 120.500 0.052 0.000 2.679 312 R HA 0.429 4.774 4.340 0.009 0.000 0.269 312 R C -0.112 176.226 176.300 0.062 0.000 1.076 312 R CA -0.458 55.675 56.100 0.055 0.000 1.160 312 R CB 0.384 30.733 30.300 0.081 0.000 1.054 312 R HN 0.303 nan 8.270 nan 0.000 0.507 313 L N 1.494 122.752 121.223 0.058 0.000 2.483 313 L HA 0.043 4.389 4.340 0.009 0.000 0.276 313 L C 1.083 178.016 176.870 0.104 0.000 1.213 313 L CA 0.004 54.901 54.840 0.095 0.000 0.843 313 L CB 0.326 42.469 42.059 0.139 0.000 1.107 313 L HN 0.778 nan 8.230 nan 0.000 0.487 314 T N -0.662 113.952 114.554 0.101 0.000 2.828 314 T HA 0.322 4.678 4.350 0.009 0.000 0.290 314 T C 1.140 175.920 174.700 0.134 0.000 1.019 314 T CA -0.238 61.926 62.100 0.108 0.000 1.031 314 T CB 1.451 70.348 68.868 0.049 0.000 1.001 314 T HN 0.649 nan 8.240 nan 0.000 0.531 315 A N 1.205 124.123 122.820 0.164 0.000 1.883 315 A HA -0.090 4.235 4.320 0.009 0.000 0.217 315 A C 2.419 180.031 177.584 0.046 0.000 1.186 315 A CA 1.831 53.928 52.037 0.100 0.000 0.624 315 A CB -0.926 18.108 19.000 0.056 0.000 0.822 315 A HN 0.806 nan 8.150 nan 0.000 0.444 316 R N 0.383 120.920 120.500 0.062 0.000 2.083 316 R HA -0.142 4.203 4.340 0.009 0.000 0.237 316 R C 1.872 178.207 176.300 0.058 0.000 1.137 316 R CA 2.250 58.372 56.100 0.036 0.000 0.951 316 R CB -0.848 29.480 30.300 0.048 0.000 0.851 316 R HN 0.708 nan 8.270 nan 0.000 0.434 317 E N -0.532 119.719 120.200 0.085 0.000 2.058 317 E HA -0.184 4.171 4.350 0.009 0.000 0.194 317 E C 1.919 178.639 176.600 0.199 0.000 0.997 317 E CA 1.543 58.017 56.400 0.124 0.000 0.801 317 E CB -0.273 29.500 29.700 0.121 0.000 0.746 317 E HN 0.477 nan 8.360 nan 0.000 0.450 318 A N 0.946 123.907 122.820 0.236 0.000 1.908 318 A HA -0.214 4.111 4.320 0.009 0.000 0.218 318 A C 2.121 179.869 177.584 0.273 0.000 1.181 318 A CA 1.592 53.867 52.037 0.396 0.000 0.627 318 A CB -0.530 18.758 19.000 0.480 0.000 0.818 318 A HN 0.181 nan 8.150 nan 0.000 0.445 319 M N -0.897 118.726 119.600 0.038 0.000 2.549 319 M HA -0.095 4.390 4.480 0.009 0.000 0.260 319 M C 0.975 177.405 176.300 0.217 0.000 1.076 319 M CA 1.119 56.353 55.300 -0.110 0.000 1.090 319 M CB -0.148 32.268 32.600 -0.306 0.000 1.418 319 M HN 0.412 nan 8.290 nan 0.000 0.486 320 E N -1.054 119.284 120.200 0.229 0.000 2.501 320 E HA 0.061 4.416 4.350 0.009 0.000 0.200 320 E C 0.114 176.857 176.600 0.239 0.000 1.016 320 E CA -0.178 56.354 56.400 0.219 0.000 0.921 320 E CB 0.339 30.123 29.700 0.141 0.000 1.034 320 E HN 0.297 nan 8.360 nan 0.000 0.468 321 H N 0.696 119.899 119.070 0.222 0.000 2.582 321 H HA 0.081 4.642 4.556 0.009 0.000 0.345 321 H C -1.768 173.607 175.328 0.079 0.000 1.104 321 H CA -1.950 54.167 56.048 0.115 0.000 1.390 321 H CB 1.493 31.264 29.762 0.016 0.000 1.461 321 H HN -0.135 nan 8.280 nan 0.000 0.551 322 P HA -0.219 nan 4.420 nan 0.000 0.218 322 P C 1.137 178.482 177.300 0.076 0.000 1.146 322 P CA 1.195 64.247 63.100 -0.080 0.000 0.820 322 P CB -0.239 31.288 31.700 -0.289 0.000 0.778 323 Y N -0.863 119.440 120.300 0.005 0.000 2.298 323 Y HA -0.188 4.367 4.550 0.008 0.000 0.287 323 Y C 1.491 177.038 175.900 -0.589 0.000 1.164 323 Y CA 1.481 59.305 58.100 -0.460 0.000 1.229 323 Y CB -0.725 37.133 38.460 -1.002 0.000 0.977 323 Y HN -0.095 nan 8.280 nan 0.000 0.538 324 F N -3.261 116.639 119.950 -0.083 0.000 2.721 324 F HA 0.085 4.617 4.527 0.008 0.000 0.301 324 F C 1.755 177.482 175.800 -0.122 0.000 1.096 324 F CA -0.566 57.318 58.000 -0.194 0.000 1.308 324 F CB -1.092 37.860 39.000 -0.080 0.000 1.086 324 F HN -0.085 nan 8.300 nan 0.000 0.587 325 Y N 1.851 122.136 120.300 -0.026 0.000 2.038 325 Y HA -0.436 4.119 4.550 0.008 0.000 0.266 325 Y C 2.572 178.435 175.900 -0.060 0.000 1.220 325 Y CA 2.495 60.572 58.100 -0.039 0.000 1.107 325 Y CB -1.043 37.392 38.460 -0.041 0.000 0.932 325 Y HN 0.037 nan 8.280 nan 0.000 0.500 326 T N -0.662 113.917 114.554 0.041 0.000 2.674 326 T HA -0.203 4.152 4.350 0.009 0.000 0.265 326 T C 2.137 176.817 174.700 -0.033 0.000 1.039 326 T CA 1.839 63.943 62.100 0.007 0.000 1.150 326 T CB -1.002 67.917 68.868 0.085 0.000 0.864 326 T HN 0.193 nan 8.240 nan 0.000 0.427 327 V N 1.790 121.633 119.914 -0.118 0.000 2.233 327 V HA -0.171 3.954 4.120 0.009 0.000 0.247 327 V C 2.782 178.719 176.094 -0.261 0.000 1.050 327 V CA 1.971 64.157 62.300 -0.190 0.000 1.010 327 V CB -0.957 30.665 31.823 -0.335 0.000 0.637 327 V HN 0.494 nan 8.190 nan 0.000 0.444 328 V N 0.937 120.619 119.914 -0.386 0.000 2.660 328 V HA -0.137 3.988 4.120 0.009 0.000 0.257 328 V C 1.634 177.599 176.094 -0.214 0.000 1.088 328 V CA 2.166 64.240 62.300 -0.377 0.000 1.106 328 V CB -1.268 30.378 31.823 -0.295 0.000 0.686 328 V HN 0.577 nan 8.190 nan 0.000 0.481 329 K N 0.393 120.678 120.400 -0.192 0.000 2.083 329 K HA 0.550 4.875 4.320 0.009 0.000 0.246 329 K C -0.133 176.416 176.600 -0.084 0.000 1.160 329 K CA 0.758 56.956 56.287 -0.149 0.000 1.060 329 K CB -1.466 30.930 32.500 -0.175 0.000 1.417 329 K HN 1.076 nan 8.250 nan 0.000 0.329 330 D N 0.000 120.357 120.400 -0.072 0.000 6.856 330 D HA 0.000 4.645 4.640 0.009 0.000 0.175 330 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 330 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683