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 2cnb_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMRVLVCGG AGYIGSHFVR ALLRDTNHSV VIVDSLVGTH GKSDHVETRE DATA SEQUENCE NVARKLQQSD GPKPPWADRY AALEVGDVRN EDFLNGVFTR HGPIDAVVHM DATA SEQUENCE CAFLAVGESV RDPLKYYDNN VVGILRLLQA MLLHKCDKII FSSSAAIFGN DATA SEQUENCE PTXXXXXXXA EPIDINAKKS PESPYGESKL IAERMIRDCA EAYGIKGICL DATA SEQUENCE RYFNACGAHE DGDIGEHYQG STHLIPIILG RVMSDIAPDX XXXXXXXXXT DATA SEQUENCE DKRMPIFGTD YPTPDGTCVR DYVHVCDLAS AHILALDYVE KLGPNDKSKY DATA SEQUENCE FSVFNLGTSR GYSVREVIEV ARKTTGHPIP VRECGRREGD PAYLVAASDK DATA SEQUENCE AREVLGWKPK YDTLEAIMET SWKFQRTHPN GYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.718 174.600 0.197 0.000 1.055 -1 S CA 0.000 58.270 58.200 0.116 0.000 1.107 -1 S CB 0.000 63.266 63.200 0.110 0.000 0.593 0 H N 4.212 123.347 119.070 0.108 0.000 3.004 0 H HA 0.483 5.038 4.556 -0.000 0.000 0.316 0 H C -0.638 174.796 175.328 0.176 0.000 1.014 0 H CA 0.649 56.793 56.048 0.159 0.000 1.454 0 H CB 0.376 30.185 29.762 0.078 0.000 1.472 0 H HN 0.654 nan 8.280 nan 0.000 0.571 1 M N 4.535 123.925 119.600 -0.350 0.000 2.550 1 M HA 0.312 4.792 4.480 -0.000 0.000 0.292 1 M C -0.979 174.988 176.300 -0.554 0.000 1.221 1 M CA -0.947 54.128 55.300 -0.375 0.000 0.873 1 M CB 2.295 34.586 32.600 -0.516 0.000 1.727 1 M HN 0.638 nan 8.290 nan 0.000 0.459 2 R N 2.224 122.566 120.500 -0.263 0.000 2.393 2 R HA 0.724 5.064 4.340 -0.000 0.000 0.315 2 R C -2.236 173.968 176.300 -0.160 0.000 0.952 2 R CA -0.444 55.555 56.100 -0.168 0.000 0.842 2 R CB 1.372 31.672 30.300 -0.000 0.000 1.163 2 R HN 0.522 nan 8.270 nan 0.000 0.450 3 V N 6.320 126.130 119.914 -0.174 0.000 2.409 3 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 3 V C -0.557 175.455 176.094 -0.136 0.000 1.020 3 V CA -0.907 61.308 62.300 -0.143 0.000 0.848 3 V CB 1.474 33.214 31.823 -0.137 0.000 0.990 3 V HN 0.689 nan 8.190 nan 0.000 0.430 4 L N 6.439 127.578 121.223 -0.140 0.000 2.278 4 L HA 0.469 4.808 4.340 -0.000 0.000 0.287 4 L C -0.224 176.602 176.870 -0.073 0.000 1.072 4 L CA 0.306 55.034 54.840 -0.187 0.000 0.819 4 L CB 1.186 43.050 42.059 -0.325 0.000 1.176 4 L HN 0.508 nan 8.230 nan 0.000 0.435 5 V N 5.001 124.876 119.914 -0.065 0.000 2.277 5 V HA 0.201 4.321 4.120 -0.000 0.000 0.269 5 V C -0.067 176.010 176.094 -0.028 0.000 1.036 5 V CA -0.756 61.551 62.300 0.012 0.000 0.821 5 V CB 0.426 32.295 31.823 0.078 0.000 1.052 5 V HN 0.822 nan 8.190 nan 0.000 0.462 6 C N 3.761 123.038 119.300 -0.037 0.000 2.632 6 C HA 0.542 5.002 4.460 -0.000 0.000 0.415 6 C C 1.681 176.599 174.990 -0.121 0.000 1.332 6 C CA 0.480 59.449 59.018 -0.082 0.000 1.874 6 C CB -0.341 27.323 27.740 -0.126 0.000 2.596 6 C HN 1.298 nan 8.230 nan 0.000 0.590 7 G N 2.729 111.479 108.800 -0.083 0.000 2.179 7 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 7 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 7 G C 0.932 175.821 174.900 -0.018 0.000 1.010 7 G CA 0.518 45.582 45.100 -0.060 0.000 0.736 7 G HN 1.303 nan 8.290 nan 0.000 0.513 8 G N -0.247 108.545 108.800 -0.012 0.000 2.625 8 G HA2 0.290 4.250 3.960 -0.000 0.000 0.214 8 G HA3 0.290 4.250 3.960 -0.000 0.000 0.214 8 G C 1.493 176.400 174.900 0.012 0.000 1.132 8 G CA 1.613 46.717 45.100 0.007 0.000 0.782 8 G HN 1.577 nan 8.290 nan 0.000 0.538 9 A N 0.001 122.839 122.820 0.030 0.000 2.275 9 A HA 0.578 4.897 4.320 -0.000 0.000 0.212 9 A C 1.554 179.269 177.584 0.219 0.000 1.201 9 A CA 0.644 52.736 52.037 0.092 0.000 0.843 9 A CB -0.048 18.987 19.000 0.059 0.000 0.873 9 A HN 0.456 nan 8.150 nan 0.000 0.492 10 G N -2.125 106.755 108.800 0.133 0.000 2.535 10 G HA2 0.277 4.237 3.960 -0.000 0.000 0.282 10 G HA3 0.277 4.237 3.960 -0.000 0.000 0.282 10 G C 0.660 175.675 174.900 0.190 0.000 1.350 10 G CA 0.096 45.283 45.100 0.145 0.000 1.039 10 G HN 0.244 nan 8.290 nan 0.000 0.509 11 Y N -0.170 120.166 120.300 0.059 0.000 2.049 11 Y HA -0.144 4.406 4.550 -0.000 0.000 0.277 11 Y C 2.567 178.530 175.900 0.104 0.000 1.143 11 Y CA 1.947 60.083 58.100 0.060 0.000 1.115 11 Y CB -0.403 38.046 38.460 -0.018 0.000 0.975 11 Y HN 0.251 nan 8.280 nan 0.000 0.487 12 I N 0.095 120.536 120.570 -0.215 0.000 2.353 12 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 12 I C 2.664 178.719 176.117 -0.104 0.000 1.119 12 I CA 1.197 62.288 61.300 -0.350 0.000 1.417 12 I CB -0.958 36.864 38.000 -0.297 0.000 1.078 12 I HN 0.384 nan 8.210 nan 0.000 0.421 13 G N 0.095 108.888 108.800 -0.012 0.000 2.418 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 13 G C 1.767 176.708 174.900 0.068 0.000 1.158 13 G CA 0.985 46.115 45.100 0.050 0.000 0.771 13 G HN 0.342 nan 8.290 nan 0.000 0.545 14 S N 0.296 116.030 115.700 0.057 0.000 2.359 14 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 14 S C 2.064 176.601 174.600 -0.105 0.000 1.035 14 S CA 1.563 59.748 58.200 -0.024 0.000 1.018 14 S CB -0.428 62.778 63.200 0.009 0.000 0.876 14 S HN 0.598 nan 8.310 nan 0.000 0.448 15 H N -0.459 118.562 119.070 -0.082 0.000 2.421 15 H HA -0.001 4.555 4.556 -0.000 0.000 0.298 15 H C 1.723 177.049 175.328 -0.003 0.000 1.087 15 H CA 1.466 57.478 56.048 -0.059 0.000 1.330 15 H CB -0.248 29.437 29.762 -0.128 0.000 1.388 15 H HN 0.413 nan 8.280 nan 0.000 0.526 16 F N 0.337 120.245 119.950 -0.071 0.000 2.128 16 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 16 F C 2.102 177.837 175.800 -0.108 0.000 1.100 16 F CA 0.638 58.564 58.000 -0.123 0.000 1.260 16 F CB -0.771 38.075 39.000 -0.256 0.000 1.009 16 F HN -0.075 nan 8.300 nan 0.000 0.476 17 V N 1.455 121.167 119.914 -0.335 0.000 2.255 17 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 17 V C 2.672 178.549 176.094 -0.361 0.000 1.051 17 V CA 2.444 64.485 62.300 -0.431 0.000 1.018 17 V CB -0.819 30.858 31.823 -0.244 0.000 0.641 17 V HN 0.359 nan 8.190 nan 0.000 0.445 18 R N 0.108 120.445 120.500 -0.273 0.000 2.134 18 R HA -0.270 4.070 4.340 -0.000 0.000 0.248 18 R C 2.223 178.361 176.300 -0.271 0.000 1.143 18 R CA 2.155 58.084 56.100 -0.285 0.000 0.957 18 R CB -0.586 29.523 30.300 -0.318 0.000 0.867 18 R HN 0.517 nan 8.270 nan 0.000 0.441 19 A N 0.549 123.247 122.820 -0.204 0.000 1.902 19 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 19 A C 2.201 179.662 177.584 -0.204 0.000 1.181 19 A CA 1.392 53.343 52.037 -0.143 0.000 0.623 19 A CB -0.476 18.522 19.000 -0.003 0.000 0.818 19 A HN 0.368 nan 8.150 nan 0.000 0.443 20 L N -0.607 120.412 121.223 -0.339 0.000 2.005 20 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 20 L C 2.601 179.336 176.870 -0.224 0.000 1.072 20 L CA 1.032 55.694 54.840 -0.297 0.000 0.744 20 L CB -0.601 41.196 42.059 -0.437 0.000 0.895 20 L HN 0.365 nan 8.230 nan 0.000 0.433 21 L N -0.432 120.649 121.223 -0.236 0.000 2.013 21 L HA -0.252 4.087 4.340 -0.000 0.000 0.212 21 L C 2.757 179.543 176.870 -0.140 0.000 1.073 21 L CA 1.663 56.404 54.840 -0.166 0.000 0.753 21 L CB -0.548 41.417 42.059 -0.157 0.000 0.890 21 L HN 0.286 nan 8.230 nan 0.000 0.432 22 R N -0.798 119.552 120.500 -0.250 0.000 2.173 22 R HA -0.026 4.314 4.340 -0.000 0.000 0.208 22 R C 0.786 176.986 176.300 -0.167 0.000 1.035 22 R CA 0.722 56.621 56.100 -0.334 0.000 1.004 22 R CB 0.175 30.028 30.300 -0.745 0.000 0.917 22 R HN 0.350 nan 8.270 nan 0.000 0.462 23 D N -0.453 119.864 120.400 -0.137 0.000 2.500 23 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 23 D C 0.423 176.665 176.300 -0.095 0.000 1.159 23 D CA 0.427 54.378 54.000 -0.082 0.000 0.828 23 D CB 1.060 41.825 40.800 -0.059 0.000 1.039 23 D HN 0.175 nan 8.370 nan 0.000 0.512 24 T N -2.543 111.921 114.554 -0.151 0.000 2.831 24 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 24 T C 0.159 174.708 174.700 -0.252 0.000 1.070 24 T CA -0.685 61.249 62.100 -0.277 0.000 1.010 24 T CB 1.641 70.225 68.868 -0.472 0.000 1.264 24 T HN -0.308 nan 8.240 nan 0.000 0.532 25 N N -0.576 117.911 118.700 -0.354 0.000 2.203 25 N HA 0.175 4.914 4.740 -0.000 0.000 0.207 25 N C -0.343 175.107 175.510 -0.100 0.000 1.130 25 N CA -0.328 52.630 53.050 -0.154 0.000 0.861 25 N CB 0.032 38.498 38.487 -0.035 0.000 1.005 25 N HN 0.486 nan 8.380 nan 0.000 0.507 26 H N 0.176 119.153 119.070 -0.156 0.000 2.771 26 H HA 0.164 4.719 4.556 -0.000 0.000 0.364 26 H C 0.237 175.422 175.328 -0.239 0.000 1.133 26 H CA 0.160 56.018 56.048 -0.316 0.000 1.423 26 H CB 0.646 30.258 29.762 -0.250 0.000 1.425 26 H HN -0.031 nan 8.280 nan 0.000 0.606 27 S N 1.145 116.770 115.700 -0.125 0.000 2.508 27 S HA 0.384 4.854 4.470 -0.000 0.000 0.284 27 S C -0.110 174.408 174.600 -0.135 0.000 1.192 27 S CA -0.866 57.287 58.200 -0.079 0.000 1.070 27 S CB 1.280 64.505 63.200 0.041 0.000 1.004 27 S HN 0.298 nan 8.310 nan 0.000 0.493 28 V N 3.607 123.414 119.914 -0.179 0.000 2.409 28 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 28 V C -0.512 175.456 176.094 -0.210 0.000 1.020 28 V CA -0.691 61.492 62.300 -0.195 0.000 0.848 28 V CB 1.483 33.176 31.823 -0.217 0.000 0.990 28 V HN 0.688 nan 8.190 nan 0.000 0.430 29 V N 6.349 126.125 119.914 -0.231 0.000 2.384 29 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 29 V C -0.056 175.897 176.094 -0.235 0.000 1.020 29 V CA -0.448 61.665 62.300 -0.310 0.000 0.850 29 V CB 1.670 33.197 31.823 -0.492 0.000 0.987 29 V HN 0.681 nan 8.190 nan 0.000 0.436 30 I N 5.008 125.464 120.570 -0.190 0.000 2.331 30 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 30 I C -0.382 175.677 176.117 -0.097 0.000 0.998 30 I CA -0.504 60.723 61.300 -0.121 0.000 1.267 30 I CB 1.688 39.633 38.000 -0.092 0.000 1.386 30 I HN 0.293 nan 8.210 nan 0.000 0.476 31 V N 5.916 125.793 119.914 -0.061 0.000 2.384 31 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 31 V C -0.391 175.739 176.094 0.060 0.000 1.020 31 V CA -0.288 62.035 62.300 0.038 0.000 0.850 31 V CB 1.608 33.439 31.823 0.014 0.000 0.987 31 V HN 0.698 nan 8.190 nan 0.000 0.436 32 D N 2.282 122.736 120.400 0.091 0.000 2.706 32 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 32 D C 0.491 176.796 176.300 0.008 0.000 1.241 32 D CA 0.025 54.045 54.000 0.035 0.000 0.784 32 D CB 2.665 43.472 40.800 0.012 0.000 1.521 32 D HN 0.468 nan 8.370 nan 0.000 0.461 33 S N 1.827 117.514 115.700 -0.021 0.000 2.535 33 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 33 S C 1.528 176.114 174.600 -0.023 0.000 0.980 33 S CA 0.086 58.252 58.200 -0.057 0.000 0.907 33 S CB -0.148 63.014 63.200 -0.064 0.000 0.790 33 S HN 0.625 nan 8.310 nan 0.000 0.510 34 L N -0.453 120.773 121.223 0.005 0.000 4.937 34 L HA -0.202 4.138 4.340 -0.000 0.000 0.422 34 L C 1.499 178.387 176.870 0.030 0.000 1.059 34 L CA 0.478 55.335 54.840 0.028 0.000 1.111 34 L CB -2.366 39.711 42.059 0.031 0.000 2.033 34 L HN 0.373 nan 8.230 nan 0.000 0.708 35 V N 0.743 120.679 119.914 0.037 0.000 2.392 35 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 35 V C 2.034 178.152 176.094 0.040 0.000 1.059 35 V CA 2.685 65.027 62.300 0.070 0.000 1.051 35 V CB -0.028 31.884 31.823 0.149 0.000 0.658 35 V HN 0.571 nan 8.190 nan 0.000 0.455 36 G N -1.178 107.640 108.800 0.030 0.000 3.233 36 G HA2 0.084 4.044 3.960 -0.000 0.000 0.227 36 G HA3 0.084 4.044 3.960 -0.000 0.000 0.227 36 G C 0.941 175.769 174.900 -0.121 0.000 1.175 36 G CA 0.835 45.921 45.100 -0.023 0.000 0.781 36 G HN 0.665 nan 8.290 nan 0.000 0.542 37 T N -3.158 111.331 114.554 -0.109 0.000 3.393 37 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 37 T C 0.622 175.317 174.700 -0.009 0.000 1.004 37 T CA -0.331 61.729 62.100 -0.066 0.000 0.956 37 T CB -0.459 68.480 68.868 0.117 0.000 1.182 37 T HN 0.367 nan 8.240 nan 0.000 0.497 38 H N 0.968 120.086 119.070 0.078 0.000 2.713 38 H HA -0.212 4.344 4.556 -0.000 0.000 0.311 38 H C 1.658 177.020 175.328 0.057 0.000 1.175 38 H CA 1.209 57.293 56.048 0.060 0.000 1.143 38 H CB -1.966 27.829 29.762 0.056 0.000 1.434 38 H HN 1.095 nan 8.280 nan 0.000 0.418 39 G N -0.404 108.466 108.800 0.117 0.000 2.205 39 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.269 39 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.269 39 G C 0.316 175.269 174.900 0.089 0.000 0.977 39 G CA 1.150 46.301 45.100 0.086 0.000 0.652 39 G HN 0.572 nan 8.290 nan 0.000 0.539 40 K N -0.166 120.311 120.400 0.128 0.000 2.208 40 K HA 0.641 4.961 4.320 -0.000 0.000 0.247 40 K C 0.498 177.177 176.600 0.132 0.000 0.953 40 K CA -0.102 56.258 56.287 0.120 0.000 0.837 40 K CB 1.892 34.477 32.500 0.142 0.000 1.131 40 K HN 0.431 nan 8.250 nan 0.000 0.431 41 S N -0.416 115.319 115.700 0.058 0.000 2.941 41 S HA 0.092 4.562 4.470 -0.000 0.000 0.251 41 S C 0.062 174.566 174.600 -0.160 0.000 1.029 41 S CA -0.434 57.730 58.200 -0.060 0.000 1.062 41 S CB 0.018 63.167 63.200 -0.084 0.000 0.977 41 S HN 0.479 nan 8.310 nan 0.000 0.552 42 D N 2.738 123.118 120.400 -0.033 0.000 2.144 42 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 42 D C 1.804 178.014 176.300 -0.149 0.000 0.984 42 D CA 1.498 55.468 54.000 -0.050 0.000 0.834 42 D CB -0.328 40.498 40.800 0.043 0.000 0.955 42 D HN 0.824 nan 8.370 nan 0.000 0.465 43 H N 0.329 119.191 119.070 -0.346 0.000 2.559 43 H HA 0.058 4.614 4.556 -0.000 0.000 0.273 43 H C 0.512 175.665 175.328 -0.291 0.000 1.000 43 H CA 0.111 55.868 56.048 -0.486 0.000 1.195 43 H CB -0.551 28.469 29.762 -1.237 0.000 1.368 43 H HN -0.122 nan 8.280 nan 0.000 0.592 44 V N 2.356 121.787 119.914 -0.805 0.000 2.555 44 V HA -0.023 4.097 4.120 -0.000 0.000 0.286 44 V C 0.664 176.603 176.094 -0.258 0.000 1.044 44 V CA -0.157 61.814 62.300 -0.549 0.000 1.026 44 V CB 1.212 32.751 31.823 -0.472 0.000 0.981 44 V HN 0.356 nan 8.190 nan 0.000 0.480 45 E N 3.194 123.283 120.200 -0.185 0.000 2.467 45 E HA 0.066 4.416 4.350 -0.000 0.000 0.321 45 E C 0.620 177.211 176.600 -0.015 0.000 1.388 45 E CA -0.226 56.121 56.400 -0.089 0.000 1.508 45 E CB -0.088 29.563 29.700 -0.082 0.000 1.250 45 E HN 0.907 nan 8.360 nan 0.000 0.500 46 T N -2.176 112.364 114.554 -0.023 0.000 2.816 46 T HA 0.127 4.477 4.350 -0.000 0.000 0.282 46 T C 1.424 176.132 174.700 0.014 0.000 0.993 46 T CA -0.853 61.268 62.100 0.035 0.000 0.994 46 T CB 1.480 70.337 68.868 -0.018 0.000 1.025 46 T HN 0.376 nan 8.240 nan 0.000 0.529 47 R N 0.957 121.409 120.500 -0.081 0.000 2.091 47 R HA -0.167 4.172 4.340 -0.000 0.000 0.238 47 R C 1.556 177.749 176.300 -0.179 0.000 1.136 47 R CA 1.821 57.719 56.100 -0.336 0.000 0.959 47 R CB -0.830 28.990 30.300 -0.800 0.000 0.856 47 R HN 0.707 nan 8.270 nan 0.000 0.437 48 E N 1.325 121.451 120.200 -0.123 0.000 2.118 48 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 48 E C 1.543 178.106 176.600 -0.061 0.000 0.992 48 E CA 1.895 58.245 56.400 -0.083 0.000 0.804 48 E CB -0.326 29.339 29.700 -0.059 0.000 0.741 48 E HN 0.622 nan 8.360 nan 0.000 0.458 49 N N -0.290 118.377 118.700 -0.054 0.000 2.290 49 N HA -0.033 4.707 4.740 -0.000 0.000 0.179 49 N C 1.555 177.050 175.510 -0.025 0.000 1.016 49 N CA 0.566 53.591 53.050 -0.041 0.000 0.871 49 N CB 0.259 38.711 38.487 -0.058 0.000 0.987 49 N HN -0.067 nan 8.380 nan 0.000 0.431 50 V N 1.598 121.500 119.914 -0.021 0.000 2.427 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 50 V C 2.385 178.471 176.094 -0.012 0.000 1.051 50 V CA 1.748 64.051 62.300 0.005 0.000 1.048 50 V CB -0.763 31.084 31.823 0.041 0.000 0.666 50 V HN 0.309 nan 8.190 nan 0.000 0.456 51 A N -0.003 122.791 122.820 -0.043 0.000 1.908 51 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 51 A C 2.388 179.955 177.584 -0.028 0.000 1.181 51 A CA 2.223 54.232 52.037 -0.046 0.000 0.627 51 A CB -0.524 18.436 19.000 -0.067 0.000 0.818 51 A HN 0.474 nan 8.150 nan 0.000 0.445 52 R N -0.547 119.939 120.500 -0.024 0.000 2.115 52 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 52 R C 2.145 178.444 176.300 -0.002 0.000 1.100 52 R CA 1.248 57.340 56.100 -0.013 0.000 0.980 52 R CB -0.129 30.164 30.300 -0.012 0.000 0.875 52 R HN 0.494 nan 8.270 nan 0.000 0.445 53 K N -0.036 120.367 120.400 0.006 0.000 2.057 53 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 53 K C 1.824 178.430 176.600 0.010 0.000 1.049 53 K CA 1.015 57.313 56.287 0.019 0.000 0.931 53 K CB -0.083 32.440 32.500 0.037 0.000 0.714 53 K HN 0.071 nan 8.250 nan 0.000 0.440 54 L N 1.633 122.856 121.223 0.000 0.000 2.083 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 54 L C 2.129 178.989 176.870 -0.017 0.000 1.083 54 L CA 1.716 56.547 54.840 -0.014 0.000 0.752 54 L CB -0.577 41.469 42.059 -0.021 0.000 0.899 54 L HN 0.205 nan 8.230 nan 0.000 0.433 55 Q N -1.887 117.904 119.800 -0.014 0.000 2.378 55 Q HA -0.175 4.164 4.340 -0.000 0.000 0.205 55 Q C 2.083 178.078 176.000 -0.010 0.000 0.954 55 Q CA 0.381 56.175 55.803 -0.015 0.000 0.901 55 Q CB 0.157 28.886 28.738 -0.016 0.000 0.981 55 Q HN 0.390 nan 8.270 nan 0.000 0.483 56 Q N 0.552 120.349 119.800 -0.004 0.000 2.046 56 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 56 Q C 1.035 177.035 176.000 -0.001 0.000 0.975 56 Q CA 1.362 57.165 55.803 -0.000 0.000 0.836 56 Q CB 0.163 28.906 28.738 0.008 0.000 0.896 56 Q HN 0.335 nan 8.270 nan 0.000 0.428 57 S N -1.181 114.518 115.700 -0.002 0.000 2.748 57 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 57 S C -0.393 174.199 174.600 -0.013 0.000 1.119 57 S CA -0.248 57.949 58.200 -0.005 0.000 0.997 57 S CB 1.666 64.865 63.200 -0.001 0.000 1.223 57 S HN 0.320 nan 8.310 nan 0.000 0.541 58 D N -2.488 117.903 120.400 -0.015 0.000 2.812 58 D HA 0.701 5.341 4.640 -0.000 0.000 0.318 58 D C 0.183 176.467 176.300 -0.026 0.000 1.234 58 D CA -0.080 53.907 54.000 -0.022 0.000 0.989 58 D CB 0.750 41.538 40.800 -0.019 0.000 1.442 58 D HN 1.358 nan 8.370 nan 0.000 0.537 59 G N -0.763 108.020 108.800 -0.029 0.000 2.466 59 G HA2 0.168 4.128 3.960 -0.000 0.000 0.316 59 G HA3 0.168 4.128 3.960 -0.000 0.000 0.316 59 G C -2.623 172.250 174.900 -0.045 0.000 1.270 59 G CA -0.462 44.619 45.100 -0.032 0.000 0.982 59 G HN 0.735 nan 8.290 nan 0.000 0.506 60 P HA 0.536 nan 4.420 nan 0.000 0.285 60 P C -0.776 176.466 177.300 -0.097 0.000 1.259 60 P CA -0.306 62.754 63.100 -0.067 0.000 0.794 60 P CB 1.381 33.046 31.700 -0.058 0.000 0.940 61 K N 2.752 123.074 120.400 -0.131 0.000 2.123 61 K HA 0.509 4.828 4.320 -0.000 0.000 0.248 61 K C -1.930 174.493 176.600 -0.295 0.000 0.969 61 K CA -1.707 54.455 56.287 -0.209 0.000 0.882 61 K CB 0.250 32.628 32.500 -0.203 0.000 1.080 61 K HN 0.426 nan 8.250 nan 0.000 0.441 62 P HA 0.209 nan 4.420 nan 0.000 0.273 62 P C -2.130 174.802 177.300 -0.613 0.000 1.250 62 P CA -1.150 61.577 63.100 -0.622 0.000 0.793 62 P CB -0.167 30.886 31.700 -1.077 0.000 1.011 63 P HA -0.039 nan 4.420 nan 0.000 0.223 63 P C 0.956 178.184 177.300 -0.119 0.000 1.151 63 P CA 1.169 64.152 63.100 -0.195 0.000 0.787 63 P CB -0.306 31.363 31.700 -0.051 0.000 0.788 64 W N -1.816 119.483 121.300 -0.002 0.000 3.388 64 W HA 0.611 5.271 4.660 -0.000 0.000 0.324 64 W C 0.770 177.288 176.519 -0.003 0.000 1.250 64 W CA 0.054 57.395 57.345 -0.007 0.000 1.809 64 W CB -1.074 28.377 29.460 -0.016 0.000 1.083 64 W HN -0.118 nan 8.180 nan 0.000 0.685 65 A N 2.156 124.873 122.820 -0.173 0.000 2.119 65 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 65 A C 1.508 179.121 177.584 0.049 0.000 1.153 65 A CA 1.699 53.655 52.037 -0.135 0.000 0.692 65 A CB -0.600 18.203 19.000 -0.328 0.000 0.799 65 A HN 0.340 nan 8.150 nan 0.000 0.458 66 D N -1.338 119.104 120.400 0.070 0.000 2.462 66 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 66 D C 0.159 176.576 176.300 0.194 0.000 1.173 66 D CA -0.344 53.714 54.000 0.097 0.000 0.831 66 D CB -0.092 40.740 40.800 0.053 0.000 1.001 66 D HN 0.055 nan 8.370 nan 0.000 0.499 67 R N 0.916 121.540 120.500 0.206 0.000 2.539 67 R HA 0.402 4.742 4.340 -0.000 0.000 0.275 67 R C -0.411 176.026 176.300 0.229 0.000 1.077 67 R CA -0.270 55.940 56.100 0.185 0.000 1.097 67 R CB 0.618 30.996 30.300 0.130 0.000 1.018 67 R HN 0.314 nan 8.270 nan 0.000 0.483 68 Y N -2.406 117.893 120.300 -0.001 0.000 2.609 68 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 68 Y C -1.578 174.295 175.900 -0.045 0.000 1.129 68 Y CA -1.355 56.728 58.100 -0.027 0.000 1.040 68 Y CB 1.213 39.662 38.460 -0.019 0.000 1.310 68 Y HN 0.617 nan 8.280 nan 0.000 0.460 69 A N 1.822 124.621 122.820 -0.036 0.000 2.337 69 A HA 0.922 5.241 4.320 -0.000 0.000 0.331 69 A C -0.438 177.156 177.584 0.017 0.000 1.137 69 A CA -0.474 51.488 52.037 -0.125 0.000 0.807 69 A CB 0.796 19.718 19.000 -0.130 0.000 1.250 69 A HN 1.469 nan 8.150 nan 0.000 0.468 70 A N 0.289 123.086 122.820 -0.040 0.000 2.304 70 A HA 0.626 4.946 4.320 -0.000 0.000 0.271 70 A C -0.640 176.918 177.584 -0.044 0.000 1.091 70 A CA -0.257 51.801 52.037 0.036 0.000 0.812 70 A CB 0.412 19.434 19.000 0.036 0.000 1.056 70 A HN 1.516 nan 8.150 nan 0.000 0.489 71 L N 0.931 122.153 121.223 -0.002 0.000 2.372 71 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 71 L C -0.981 175.908 176.870 0.032 0.000 0.988 71 L CA -0.132 54.697 54.840 -0.017 0.000 0.833 71 L CB 1.599 43.647 42.059 -0.019 0.000 1.236 71 L HN 0.617 nan 8.230 nan 0.000 0.410 72 E N 4.780 125.004 120.200 0.041 0.000 2.109 72 E HA 0.328 4.678 4.350 -0.000 0.000 0.278 72 E C -0.889 175.867 176.600 0.261 0.000 0.954 72 E CA -0.397 56.116 56.400 0.188 0.000 0.779 72 E CB 2.040 31.833 29.700 0.155 0.000 1.093 72 E HN 0.357 nan 8.360 nan 0.000 0.401 73 V N 3.069 123.088 119.914 0.174 0.000 2.320 73 V HA 0.665 4.785 4.120 -0.000 0.000 0.265 73 V C 0.641 176.526 176.094 -0.347 0.000 1.048 73 V CA -0.154 62.142 62.300 -0.008 0.000 0.865 73 V CB 0.741 32.546 31.823 -0.029 0.000 1.043 73 V HN 0.756 nan 8.190 nan 0.000 0.474 74 G N 3.254 111.653 108.800 -0.667 0.000 2.554 74 G HA2 0.371 4.331 3.960 -0.000 0.000 0.306 74 G HA3 0.371 4.331 3.960 -0.000 0.000 0.306 74 G C -2.081 172.423 174.900 -0.660 0.000 1.320 74 G CA -0.468 43.813 45.100 -1.366 0.000 0.800 74 G HN 0.396 nan 8.290 nan 0.000 0.481 75 D N 0.138 120.267 120.400 -0.452 0.000 2.217 75 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 75 D C 1.865 178.299 176.300 0.223 0.000 1.054 75 D CA -0.210 53.767 54.000 -0.040 0.000 0.838 75 D CB 2.104 42.876 40.800 -0.047 0.000 1.162 75 D HN 0.453 nan 8.370 nan 0.000 0.472 76 V N 2.837 122.885 119.914 0.223 0.000 2.867 76 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 76 V C 1.849 178.062 176.094 0.199 0.000 1.099 76 V CA 1.098 63.552 62.300 0.257 0.000 1.122 76 V CB -0.601 31.346 31.823 0.207 0.000 0.708 76 V HN 0.439 nan 8.190 nan 0.000 0.490 77 R N 0.886 121.470 120.500 0.140 0.000 2.236 77 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 77 R C 1.192 177.562 176.300 0.116 0.000 1.036 77 R CA 0.530 56.691 56.100 0.103 0.000 1.001 77 R CB -0.323 30.014 30.300 0.062 0.000 0.896 77 R HN 0.689 nan 8.270 nan 0.000 0.464 78 N N 1.900 120.697 118.700 0.161 0.000 2.399 78 N HA -0.079 4.661 4.740 -0.000 0.000 0.259 78 N C 0.918 176.555 175.510 0.211 0.000 1.160 78 N CA -0.141 53.015 53.050 0.177 0.000 0.946 78 N CB 0.677 39.276 38.487 0.187 0.000 1.156 78 N HN 0.191 nan 8.380 nan 0.000 0.489 79 E N 3.148 123.430 120.200 0.136 0.000 2.058 79 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 79 E C 0.358 177.026 176.600 0.112 0.000 0.997 79 E CA 1.582 58.045 56.400 0.105 0.000 0.801 79 E CB 0.197 29.937 29.700 0.066 0.000 0.746 79 E HN 0.659 nan 8.360 nan 0.000 0.450 80 D N 0.056 120.529 120.400 0.122 0.000 2.084 80 D HA -0.175 4.464 4.640 -0.000 0.000 0.194 80 D C 1.695 178.084 176.300 0.148 0.000 0.990 80 D CA 1.064 55.135 54.000 0.119 0.000 0.826 80 D CB -0.664 40.204 40.800 0.114 0.000 0.971 80 D HN 0.232 nan 8.370 nan 0.000 0.453 81 F N 1.383 121.370 119.950 0.062 0.000 2.065 81 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 81 F C 2.110 177.964 175.800 0.089 0.000 1.112 81 F CA 1.133 59.172 58.000 0.064 0.000 1.212 81 F CB -0.636 38.395 39.000 0.051 0.000 0.975 81 F HN -0.044 nan 8.300 nan 0.000 0.476 82 L N 1.312 122.471 121.223 -0.107 0.000 2.017 82 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 82 L C 2.146 179.022 176.870 0.011 0.000 1.073 82 L CA 1.995 56.750 54.840 -0.141 0.000 0.745 82 L CB -1.191 40.927 42.059 0.099 0.000 0.894 82 L HN 0.166 nan 8.230 nan 0.000 0.432 83 N N 0.014 118.754 118.700 0.066 0.000 2.166 83 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 83 N C 1.824 177.360 175.510 0.043 0.000 1.019 83 N CA 1.377 54.501 53.050 0.123 0.000 0.856 83 N CB -0.891 37.703 38.487 0.179 0.000 0.993 83 N HN 0.520 nan 8.380 nan 0.000 0.426 84 G N 1.153 109.955 108.800 0.003 0.000 2.469 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 84 G C 1.703 176.567 174.900 -0.060 0.000 1.136 84 G CA 0.808 45.899 45.100 -0.015 0.000 0.759 84 G HN 0.219 nan 8.290 nan 0.000 0.562 85 V N -0.138 119.683 119.914 -0.156 0.000 2.379 85 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 85 V C 2.355 178.378 176.094 -0.119 0.000 1.044 85 V CA 1.195 63.399 62.300 -0.160 0.000 1.036 85 V CB -0.526 31.042 31.823 -0.425 0.000 0.664 85 V HN 0.331 nan 8.190 nan 0.000 0.453 86 F N 0.112 119.888 119.950 -0.290 0.000 2.502 86 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 86 F C 2.329 177.939 175.800 -0.316 0.000 1.111 86 F CA 1.445 59.207 58.000 -0.397 0.000 1.445 86 F CB -0.298 38.149 39.000 -0.922 0.000 1.081 86 F HN 0.083 nan 8.300 nan 0.000 0.558 87 T N -1.335 113.191 114.554 -0.046 0.000 3.004 87 T HA 0.018 4.367 4.350 -0.000 0.000 0.243 87 T C 1.993 176.677 174.700 -0.028 0.000 1.020 87 T CA 0.501 62.604 62.100 0.005 0.000 1.145 87 T CB 0.102 69.001 68.868 0.050 0.000 0.876 87 T HN 0.033 nan 8.240 nan 0.000 0.449 88 R N 0.359 120.814 120.500 -0.075 0.000 2.189 88 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 88 R C 1.450 177.538 176.300 -0.354 0.000 1.074 88 R CA 0.925 56.904 56.100 -0.201 0.000 0.991 88 R CB 0.033 30.188 30.300 -0.242 0.000 0.883 88 R HN 0.461 nan 8.270 nan 0.000 0.457 89 H N -1.260 117.763 119.070 -0.077 0.000 2.784 89 H HA 0.196 4.751 4.556 -0.000 0.000 0.273 89 H C 0.645 175.933 175.328 -0.068 0.000 1.112 89 H CA 0.003 56.002 56.048 -0.082 0.000 1.162 89 H CB 0.618 30.301 29.762 -0.132 0.000 1.586 89 H HN 0.141 nan 8.280 nan 0.000 0.548 90 G N 3.261 112.079 108.800 0.031 0.000 2.491 90 G HA2 0.208 4.168 3.960 -0.000 0.000 0.238 90 G HA3 0.208 4.168 3.960 -0.000 0.000 0.238 90 G C -2.005 172.925 174.900 0.051 0.000 1.277 90 G CA -0.546 44.583 45.100 0.049 0.000 0.851 90 G HN 0.100 nan 8.290 nan 0.000 0.573 91 P HA 0.388 nan 4.420 nan 0.000 0.292 91 P C -0.393 176.947 177.300 0.067 0.000 1.283 91 P CA -0.800 62.352 63.100 0.086 0.000 0.835 91 P CB 1.576 33.329 31.700 0.087 0.000 1.017 92 I N 3.029 123.648 120.570 0.081 0.000 2.471 92 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 92 I C 1.256 177.408 176.117 0.059 0.000 1.079 92 I CA 0.326 61.639 61.300 0.021 0.000 1.398 92 I CB 0.225 38.197 38.000 -0.048 0.000 1.403 92 I HN 0.378 nan 8.210 nan 0.000 0.530 93 D N 4.801 125.206 120.400 0.008 0.000 2.216 93 D HA 0.144 4.784 4.640 -0.000 0.000 0.208 93 D C 0.579 176.882 176.300 0.005 0.000 0.960 93 D CA 0.847 54.852 54.000 0.007 0.000 0.861 93 D CB 0.919 41.703 40.800 -0.027 0.000 0.985 93 D HN 0.625 nan 8.370 nan 0.000 0.493 94 A N 0.470 123.281 122.820 -0.016 0.000 2.549 94 A HA 0.522 4.841 4.320 -0.000 0.000 0.297 94 A C -1.086 176.513 177.584 0.025 0.000 1.061 94 A CA -0.518 51.524 52.037 0.009 0.000 0.690 94 A CB 2.081 21.069 19.000 -0.020 0.000 1.287 94 A HN -0.086 nan 8.150 nan 0.000 0.402 95 V N 1.895 121.855 119.914 0.077 0.000 2.398 95 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 95 V C -0.440 175.730 176.094 0.128 0.000 1.026 95 V CA -0.430 61.931 62.300 0.101 0.000 0.868 95 V CB 1.624 33.550 31.823 0.172 0.000 0.982 95 V HN 0.670 nan 8.190 nan 0.000 0.443 96 V N 4.634 124.620 119.914 0.120 0.000 2.357 96 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 96 V C -0.453 175.711 176.094 0.116 0.000 1.018 96 V CA -0.665 61.703 62.300 0.113 0.000 0.841 96 V CB 1.173 33.031 31.823 0.058 0.000 0.991 96 V HN 0.907 nan 8.190 nan 0.000 0.437 97 H N 5.919 125.035 119.070 0.077 0.000 2.685 97 H HA 0.540 5.096 4.556 -0.000 0.000 0.286 97 H C 0.344 175.659 175.328 -0.022 0.000 1.102 97 H CA -0.331 55.773 56.048 0.094 0.000 1.254 97 H CB 0.878 30.801 29.762 0.269 0.000 1.397 97 H HN 0.641 nan 8.280 nan 0.000 0.473 98 M N 3.679 123.076 119.600 -0.339 0.000 2.410 98 M HA 0.197 4.677 4.480 -0.000 0.000 0.376 98 M C -0.352 175.809 176.300 -0.231 0.000 1.051 98 M CA -0.373 54.789 55.300 -0.229 0.000 0.949 98 M CB 0.226 32.755 32.600 -0.119 0.000 1.577 98 M HN 0.428 nan 8.290 nan 0.000 0.560 99 C N 1.340 120.403 119.300 -0.396 0.000 2.347 99 C HA 0.950 5.410 4.460 -0.000 0.000 0.353 99 C C 0.514 175.392 174.990 -0.186 0.000 1.273 99 C CA -0.836 58.031 59.018 -0.253 0.000 1.861 99 C CB -0.486 27.102 27.740 -0.253 0.000 2.420 99 C HN 0.518 nan 8.230 nan 0.000 0.542 100 A N 2.400 125.146 122.820 -0.122 0.000 2.599 100 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 100 A C -1.279 176.235 177.584 -0.116 0.000 1.101 100 A CA -0.481 51.499 52.037 -0.094 0.000 0.674 100 A CB 0.669 19.717 19.000 0.081 0.000 1.277 100 A HN 0.632 nan 8.150 nan 0.000 0.419 101 F N 0.508 120.359 119.950 -0.165 0.000 2.385 101 F HA 0.548 5.075 4.527 -0.000 0.000 0.336 101 F C 1.014 176.755 175.800 -0.098 0.000 1.100 101 F CA -0.548 57.246 58.000 -0.344 0.000 1.116 101 F CB 1.508 39.941 39.000 -0.945 0.000 1.166 101 F HN 0.515 nan 8.300 nan 0.000 0.511 102 L N 0.339 121.704 121.223 0.236 0.000 3.510 102 L HA 0.666 5.006 4.340 -0.000 0.000 0.324 102 L C -0.050 176.725 176.870 -0.159 0.000 1.307 102 L CA -0.469 54.381 54.840 0.016 0.000 1.011 102 L CB 0.274 42.366 42.059 0.055 0.000 1.422 102 L HN 0.430 nan 8.230 nan 0.000 0.617 103 A N 0.367 123.251 122.820 0.107 0.000 2.506 103 A HA 0.517 4.837 4.320 -0.000 0.000 0.320 103 A C 1.323 178.789 177.584 -0.197 0.000 1.424 103 A CA -0.258 51.737 52.037 -0.068 0.000 1.044 103 A CB 0.395 19.391 19.000 -0.006 0.000 1.140 103 A HN 0.153 nan 8.150 nan 0.000 0.538 104 V N 3.373 123.124 119.914 -0.271 0.000 2.277 104 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 104 V C 2.730 178.714 176.094 -0.184 0.000 1.067 104 V CA 2.866 65.042 62.300 -0.206 0.000 1.047 104 V CB -1.032 30.729 31.823 -0.104 0.000 0.649 104 V HN 0.907 nan 8.190 nan 0.000 0.447 105 G N -1.555 107.156 108.800 -0.148 0.000 2.402 105 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 105 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 105 G C 1.542 176.344 174.900 -0.164 0.000 1.162 105 G CA 0.803 45.824 45.100 -0.131 0.000 0.777 105 G HN 0.565 nan 8.290 nan 0.000 0.539 106 E N 0.969 121.060 120.200 -0.181 0.000 2.110 106 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 106 E C 2.809 179.181 176.600 -0.381 0.000 0.988 106 E CA 1.367 57.657 56.400 -0.183 0.000 0.804 106 E CB -0.089 29.581 29.700 -0.049 0.000 0.745 106 E HN 0.542 nan 8.360 nan 0.000 0.458 107 S N -0.006 115.210 115.700 -0.807 0.000 2.359 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 107 S C 2.136 176.501 174.600 -0.393 0.000 1.035 107 S CA 1.409 58.986 58.200 -1.038 0.000 1.018 107 S CB -0.793 61.744 63.200 -1.106 0.000 0.876 107 S HN 0.151 nan 8.310 nan 0.000 0.448 108 V N 2.290 122.052 119.914 -0.253 0.000 2.392 108 V HA -0.163 3.956 4.120 -0.000 0.000 0.249 108 V C 2.904 178.948 176.094 -0.083 0.000 1.059 108 V CA 2.216 64.443 62.300 -0.122 0.000 1.051 108 V CB -0.795 30.976 31.823 -0.086 0.000 0.658 108 V HN 0.491 nan 8.190 nan 0.000 0.455 109 R N -0.693 119.748 120.500 -0.098 0.000 2.200 109 R HA 0.019 4.359 4.340 -0.000 0.000 0.208 109 R C 0.564 176.850 176.300 -0.024 0.000 1.033 109 R CA 0.874 56.942 56.100 -0.053 0.000 1.000 109 R CB 0.156 30.423 30.300 -0.055 0.000 0.906 109 R HN 0.361 nan 8.270 nan 0.000 0.462 110 D N -0.745 119.635 120.400 -0.032 0.000 2.849 110 D HA 0.167 4.807 4.640 -0.000 0.000 0.314 110 D C -2.177 174.183 176.300 0.101 0.000 1.210 110 D CA -2.018 52.007 54.000 0.041 0.000 0.756 110 D CB 1.097 41.931 40.800 0.056 0.000 1.222 110 D HN -0.163 nan 8.370 nan 0.000 0.521 111 P HA -0.053 nan 4.420 nan 0.000 0.217 111 P C 1.910 179.406 177.300 0.327 0.000 1.150 111 P CA 0.551 63.745 63.100 0.157 0.000 0.832 111 P CB 0.438 32.294 31.700 0.260 0.000 0.787 112 L N -0.301 121.104 121.223 0.303 0.000 2.079 112 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 112 L C 2.581 179.628 176.870 0.295 0.000 1.081 112 L CA 1.694 56.713 54.840 0.299 0.000 0.752 112 L CB -0.835 41.337 42.059 0.189 0.000 0.896 112 L HN 0.029 nan 8.230 nan 0.000 0.433 113 K N -0.457 120.117 120.400 0.290 0.000 2.063 113 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 113 K C 2.186 179.012 176.600 0.376 0.000 1.048 113 K CA 1.803 58.280 56.287 0.317 0.000 0.928 113 K CB -0.133 32.533 32.500 0.276 0.000 0.713 113 K HN 0.132 nan 8.250 nan 0.000 0.442 114 Y N -0.468 119.950 120.300 0.197 0.000 2.130 114 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 114 Y C 2.240 178.180 175.900 0.068 0.000 1.124 114 Y CA 1.353 59.538 58.100 0.142 0.000 1.118 114 Y CB -0.902 37.559 38.460 0.001 0.000 0.994 114 Y HN 0.049 nan 8.280 nan 0.000 0.497 115 Y N 0.451 120.918 120.300 0.278 0.000 2.132 115 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 115 Y C 2.443 178.410 175.900 0.112 0.000 1.193 115 Y CA 1.665 59.858 58.100 0.156 0.000 1.157 115 Y CB -0.850 37.681 38.460 0.119 0.000 0.966 115 Y HN 0.214 nan 8.280 nan 0.000 0.511 116 D N -0.326 120.238 120.400 0.272 0.000 2.088 116 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 116 D C 2.037 178.395 176.300 0.097 0.000 0.983 116 D CA 1.557 55.657 54.000 0.167 0.000 0.846 116 D CB -0.502 40.392 40.800 0.156 0.000 0.992 116 D HN 0.234 nan 8.370 nan 0.000 0.448 117 N N 0.498 119.222 118.700 0.040 0.000 2.007 117 N HA -0.184 4.556 4.740 -0.000 0.000 0.197 117 N C 1.488 176.957 175.510 -0.067 0.000 1.050 117 N CA 1.977 54.947 53.050 -0.133 0.000 0.856 117 N CB -0.574 37.597 38.487 -0.526 0.000 1.050 117 N HN 0.109 nan 8.380 nan 0.000 0.423 118 N N -0.860 117.825 118.700 -0.025 0.000 2.289 118 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 118 N C 1.490 177.063 175.510 0.105 0.000 1.016 118 N CA 0.878 53.962 53.050 0.057 0.000 0.872 118 N CB -0.071 38.466 38.487 0.083 0.000 0.973 118 N HN 0.175 nan 8.380 nan 0.000 0.433 119 V N -0.789 119.185 119.914 0.101 0.000 2.521 119 V HA 0.030 4.150 4.120 -0.000 0.000 0.239 119 V C 2.236 178.360 176.094 0.051 0.000 1.053 119 V CA 0.462 62.814 62.300 0.086 0.000 1.073 119 V CB -0.490 31.420 31.823 0.144 0.000 0.746 119 V HN -0.040 nan 8.190 nan 0.000 0.476 120 V N 1.673 121.625 119.914 0.063 0.000 2.324 120 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 120 V C 2.727 178.846 176.094 0.041 0.000 1.060 120 V CA 2.466 64.791 62.300 0.043 0.000 1.042 120 V CB -1.575 30.278 31.823 0.050 0.000 0.650 120 V HN 0.619 nan 8.190 nan 0.000 0.450 121 G N -0.120 108.716 108.800 0.059 0.000 2.513 121 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.219 121 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.219 121 G C 1.573 176.535 174.900 0.104 0.000 1.160 121 G CA 1.442 46.608 45.100 0.109 0.000 0.767 121 G HN 0.489 nan 8.290 nan 0.000 0.571 122 I N 0.310 120.878 120.570 -0.005 0.000 2.286 122 I HA 0.036 4.206 4.170 -0.000 0.000 0.245 122 I C 2.443 178.468 176.117 -0.153 0.000 1.104 122 I CA 0.680 61.837 61.300 -0.239 0.000 1.397 122 I CB -0.411 37.378 38.000 -0.352 0.000 1.072 122 I HN 0.160 nan 8.210 nan 0.000 0.417 123 L N 0.982 122.154 121.223 -0.086 0.000 2.021 123 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 123 L C 2.547 179.388 176.870 -0.048 0.000 1.074 123 L CA 1.920 56.721 54.840 -0.065 0.000 0.760 123 L CB -0.798 41.240 42.059 -0.035 0.000 0.889 123 L HN 0.165 nan 8.230 nan 0.000 0.433 124 R N -0.505 119.988 120.500 -0.011 0.000 2.096 124 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 124 R C 2.238 178.545 176.300 0.012 0.000 1.127 124 R CA 1.187 57.294 56.100 0.011 0.000 0.968 124 R CB -1.209 29.123 30.300 0.054 0.000 0.861 124 R HN 0.387 nan 8.270 nan 0.000 0.440 125 L N 0.804 122.047 121.223 0.033 0.000 2.046 125 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 125 L C 2.338 179.204 176.870 -0.006 0.000 1.077 125 L CA 1.511 56.395 54.840 0.073 0.000 0.747 125 L CB -0.863 41.256 42.059 0.100 0.000 0.896 125 L HN 0.166 nan 8.230 nan 0.000 0.432 126 L N -1.317 119.866 121.223 -0.066 0.000 2.156 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 126 L C 2.574 179.349 176.870 -0.159 0.000 1.095 126 L CA 0.659 55.439 54.840 -0.100 0.000 0.770 126 L CB -0.299 41.697 42.059 -0.104 0.000 0.914 126 L HN 0.325 nan 8.230 nan 0.000 0.439 127 Q N -0.110 119.604 119.800 -0.144 0.000 2.046 127 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 127 Q C 2.511 178.385 176.000 -0.211 0.000 0.975 127 Q CA 1.620 57.318 55.803 -0.176 0.000 0.836 127 Q CB -0.256 28.410 28.738 -0.120 0.000 0.896 127 Q HN 0.548 nan 8.270 nan 0.000 0.428 128 A N 0.682 123.378 122.820 -0.206 0.000 1.908 128 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 128 A C 2.060 179.360 177.584 -0.474 0.000 1.181 128 A CA 1.458 53.284 52.037 -0.351 0.000 0.627 128 A CB -0.544 18.190 19.000 -0.444 0.000 0.818 128 A HN 0.311 nan 8.150 nan 0.000 0.445 129 M N -1.460 117.948 119.600 -0.321 0.000 2.073 129 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 129 M C 2.155 178.347 176.300 -0.180 0.000 1.070 129 M CA 1.623 56.813 55.300 -0.183 0.000 1.103 129 M CB -0.429 32.143 32.600 -0.047 0.000 1.321 129 M HN 0.420 nan 8.290 nan 0.000 0.405 130 L N 0.291 121.377 121.223 -0.228 0.000 1.990 130 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 130 L C 2.285 179.012 176.870 -0.239 0.000 1.072 130 L CA 1.757 56.439 54.840 -0.263 0.000 0.755 130 L CB -1.045 40.772 42.059 -0.403 0.000 0.889 130 L HN 0.281 nan 8.230 nan 0.000 0.432 131 L N -0.820 120.227 121.223 -0.294 0.000 2.046 131 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 131 L C 1.738 178.325 176.870 -0.472 0.000 1.077 131 L CA 1.774 56.382 54.840 -0.388 0.000 0.747 131 L CB -0.696 41.080 42.059 -0.472 0.000 0.896 131 L HN 0.426 nan 8.230 nan 0.000 0.432 132 H N 1.339 120.259 119.070 -0.249 0.000 2.577 132 H HA 0.180 4.736 4.556 -0.000 0.000 0.306 132 H C 0.096 175.386 175.328 -0.063 0.000 1.109 132 H CA -0.042 55.917 56.048 -0.149 0.000 1.063 132 H CB 0.082 29.742 29.762 -0.170 0.000 1.535 132 H HN 0.252 nan 8.280 nan 0.000 0.532 133 K N -1.023 119.368 120.400 -0.014 0.000 3.104 133 K HA -0.208 4.111 4.320 -0.000 0.000 0.285 133 K C 0.396 177.023 176.600 0.045 0.000 1.136 133 K CA 0.388 56.681 56.287 0.011 0.000 0.842 133 K CB -2.547 29.968 32.500 0.025 0.000 1.217 133 K HN 0.368 nan 8.250 nan 0.000 0.467 134 C N 3.042 122.380 119.300 0.062 0.000 2.415 134 C HA 0.246 4.706 4.460 -0.000 0.000 0.369 134 C C 1.290 176.311 174.990 0.052 0.000 1.279 134 C CA 0.118 59.193 59.018 0.094 0.000 1.886 134 C CB 0.193 28.053 27.740 0.200 0.000 2.468 134 C HN 0.523 nan 8.230 nan 0.000 0.553 135 D N 3.133 123.557 120.400 0.041 0.000 2.513 135 D HA 0.137 4.777 4.640 -0.000 0.000 0.222 135 D C -0.163 176.136 176.300 -0.003 0.000 1.210 135 D CA 0.069 54.078 54.000 0.016 0.000 0.825 135 D CB -0.036 40.767 40.800 0.004 0.000 1.037 135 D HN 0.574 nan 8.370 nan 0.000 0.506 136 K N 0.785 121.199 120.400 0.024 0.000 2.463 136 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 136 K C -1.179 175.460 176.600 0.064 0.000 0.942 136 K CA -0.696 55.605 56.287 0.024 0.000 0.814 136 K CB 2.694 35.200 32.500 0.012 0.000 1.122 136 K HN 0.079 nan 8.250 nan 0.000 0.425 137 I N 4.164 124.782 120.570 0.079 0.000 2.498 137 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 137 I C -1.282 174.916 176.117 0.135 0.000 1.032 137 I CA -1.002 60.368 61.300 0.116 0.000 1.073 137 I CB 1.022 39.093 38.000 0.118 0.000 1.251 137 I HN 0.499 nan 8.210 nan 0.000 0.426 138 I N 8.154 128.814 120.570 0.150 0.000 2.362 138 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 138 I C -0.813 175.438 176.117 0.223 0.000 0.994 138 I CA -0.459 60.930 61.300 0.148 0.000 1.158 138 I CB 1.153 39.217 38.000 0.106 0.000 1.315 138 I HN 0.458 nan 8.210 nan 0.000 0.451 139 F N 5.029 125.006 119.950 0.045 0.000 2.495 139 F HA 0.453 4.980 4.527 -0.000 0.000 0.327 139 F C 0.239 176.023 175.800 -0.026 0.000 1.103 139 F CA -0.412 57.625 58.000 0.061 0.000 0.949 139 F CB 1.736 40.759 39.000 0.038 0.000 1.142 139 F HN 0.330 nan 8.300 nan 0.000 0.457 140 S N 4.379 119.557 115.700 -0.871 0.000 2.416 140 S HA 0.230 4.700 4.470 -0.000 0.000 0.302 140 S C 0.027 173.873 174.600 -1.256 0.000 1.120 140 S CA -0.239 57.408 58.200 -0.922 0.000 1.067 140 S CB 0.255 63.154 63.200 -0.501 0.000 1.057 140 S HN 0.710 nan 8.310 nan 0.000 0.518 141 S N 2.509 117.682 115.700 -0.877 0.000 2.718 141 S HA 0.786 5.256 4.470 -0.000 0.000 0.292 141 S C -0.226 174.094 174.600 -0.467 0.000 1.125 141 S CA -0.555 57.359 58.200 -0.476 0.000 1.013 141 S CB 1.343 64.484 63.200 -0.098 0.000 1.192 141 S HN 0.612 nan 8.310 nan 0.000 0.535 142 S N -0.576 114.945 115.700 -0.297 0.000 2.543 142 S HA 0.561 5.031 4.470 -0.000 0.000 0.273 142 S C 0.513 174.949 174.600 -0.274 0.000 1.152 142 S CA 0.018 58.089 58.200 -0.215 0.000 0.910 142 S CB 0.845 64.018 63.200 -0.045 0.000 1.105 142 S HN 1.218 nan 8.310 nan 0.000 0.465 143 A N 3.657 126.244 122.820 -0.388 0.000 2.054 143 A HA -0.030 4.290 4.320 -0.000 0.000 0.223 143 A C 2.215 179.692 177.584 -0.179 0.000 1.169 143 A CA 2.398 54.140 52.037 -0.491 0.000 0.655 143 A CB -1.336 16.882 19.000 -1.302 0.000 0.812 143 A HN 1.682 nan 8.150 nan 0.000 0.462 144 A N 0.279 123.030 122.820 -0.115 0.000 2.186 144 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 144 A C 1.955 179.471 177.584 -0.113 0.000 1.159 144 A CA 1.302 53.326 52.037 -0.022 0.000 0.680 144 A CB -0.938 18.150 19.000 0.146 0.000 0.787 144 A HN 1.118 nan 8.150 nan 0.000 0.467 145 I N -5.110 115.282 120.570 -0.297 0.000 2.439 145 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 145 I C 1.940 177.837 176.117 -0.366 0.000 1.139 145 I CA 1.275 62.337 61.300 -0.396 0.000 1.438 145 I CB -0.382 37.287 38.000 -0.552 0.000 1.085 145 I HN 0.107 nan 8.210 nan 0.000 0.427 146 F N 2.409 122.340 119.950 -0.032 0.000 2.234 146 F HA 0.342 4.869 4.527 -0.000 0.000 0.296 146 F C 2.058 177.872 175.800 0.025 0.000 1.089 146 F CA 0.728 58.732 58.000 0.007 0.000 1.343 146 F CB -1.344 37.671 39.000 0.025 0.000 1.040 146 F HN 0.326 nan 8.300 nan 0.000 0.498 147 G N 0.635 109.545 108.800 0.184 0.000 2.682 147 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 147 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 147 G C -0.217 174.777 174.900 0.155 0.000 1.333 147 G CA -0.376 44.807 45.100 0.138 0.000 0.904 147 G HN 0.297 nan 8.290 nan 0.000 0.569 148 N N 1.639 120.415 118.700 0.126 0.000 2.508 148 N HA 0.353 5.092 4.740 -0.000 0.000 0.264 148 N C -2.230 173.344 175.510 0.106 0.000 1.216 148 N CA -0.533 52.589 53.050 0.121 0.000 0.943 148 N CB 0.388 38.942 38.487 0.111 0.000 1.113 148 N HN 0.315 nan 8.380 nan 0.000 0.447 149 P HA -0.005 nan 4.420 nan 0.000 0.266 149 P C 0.382 177.718 177.300 0.059 0.000 1.195 149 P CA 0.002 63.142 63.100 0.066 0.000 0.768 149 P CB 0.263 31.987 31.700 0.040 0.000 0.838 159 E N 1.707 121.715 120.200 -0.320 0.000 2.227 159 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 159 E C -2.555 174.063 176.600 0.029 0.000 0.990 159 E CA -1.977 54.336 56.400 -0.145 0.000 0.856 159 E CB 0.750 30.401 29.700 -0.083 0.000 1.159 159 E HN 0.378 nan 8.360 nan 0.000 0.401 160 P HA -0.020 nan 4.420 nan 0.000 0.255 160 P C -0.327 176.969 177.300 -0.007 0.000 1.173 160 P CA 0.615 63.752 63.100 0.061 0.000 0.780 160 P CB -0.139 31.564 31.700 0.006 0.000 0.758 161 I N 3.147 123.705 120.570 -0.019 0.000 2.598 161 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 161 I C 1.258 177.277 176.117 -0.165 0.000 1.140 161 I CA 0.447 61.664 61.300 -0.139 0.000 1.420 161 I CB 0.168 38.020 38.000 -0.247 0.000 1.387 161 I HN 0.300 nan 8.210 nan 0.000 0.553 162 D N 4.833 125.142 120.400 -0.151 0.000 2.466 162 D HA 0.245 4.885 4.640 -0.000 0.000 0.262 162 D C 1.210 177.477 176.300 -0.056 0.000 1.177 162 D CA -0.444 53.512 54.000 -0.072 0.000 1.035 162 D CB 1.380 42.162 40.800 -0.030 0.000 1.105 162 D HN 0.508 nan 8.370 nan 0.000 0.551 163 I N -1.151 119.441 120.570 0.037 0.000 2.756 163 I HA -0.077 4.093 4.170 -0.000 0.000 0.262 163 I C 0.774 176.993 176.117 0.171 0.000 1.225 163 I CA 0.972 62.342 61.300 0.118 0.000 1.472 163 I CB -0.159 37.847 38.000 0.010 0.000 1.094 163 I HN 0.020 nan 8.210 nan 0.000 0.454 164 N N 1.374 120.141 118.700 0.111 0.000 2.177 164 N HA 0.365 5.105 4.740 -0.000 0.000 0.218 164 N C 0.550 176.140 175.510 0.134 0.000 1.182 164 N CA 0.250 53.374 53.050 0.124 0.000 0.882 164 N CB 0.715 39.240 38.487 0.063 0.000 1.052 164 N HN 0.403 nan 8.380 nan 0.000 0.519 165 A N 1.151 124.037 122.820 0.110 0.000 2.547 165 A HA -0.013 4.307 4.320 -0.000 0.000 0.233 165 A C 0.674 178.394 177.584 0.227 0.000 1.067 165 A CA 0.188 52.280 52.037 0.091 0.000 0.763 165 A CB 0.235 19.189 19.000 -0.077 0.000 1.007 165 A HN 0.140 nan 8.150 nan 0.000 0.506 166 K N 0.995 121.493 120.400 0.163 0.000 2.524 166 K HA 0.015 4.334 4.320 -0.000 0.000 0.279 166 K C -0.315 176.420 176.600 0.226 0.000 0.993 166 K CA 0.376 56.757 56.287 0.157 0.000 1.030 166 K CB 0.297 32.858 32.500 0.102 0.000 0.891 166 K HN 0.468 nan 8.250 nan 0.000 0.488 167 K N 2.485 122.968 120.400 0.139 0.000 2.290 167 K HA 0.086 4.405 4.320 -0.000 0.000 0.250 167 K C -0.387 176.238 176.600 0.042 0.000 1.092 167 K CA -0.259 56.068 56.287 0.066 0.000 1.006 167 K CB 0.720 33.194 32.500 -0.045 0.000 1.549 167 K HN 0.498 nan 8.250 nan 0.000 0.436 168 S N 1.467 117.207 115.700 0.067 0.000 2.488 168 S HA 0.416 4.885 4.470 -0.000 0.000 0.310 168 S C -2.582 172.042 174.600 0.040 0.000 1.093 168 S CA -1.722 56.506 58.200 0.047 0.000 1.129 168 S CB 0.947 64.180 63.200 0.054 0.000 0.989 168 S HN 0.122 nan 8.310 nan 0.000 0.479 169 P HA 0.180 nan 4.420 nan 0.000 0.267 169 P C 0.244 177.562 177.300 0.030 0.000 1.205 169 P CA 0.039 63.141 63.100 0.003 0.000 0.765 169 P CB 0.570 32.258 31.700 -0.020 0.000 0.828 170 E N 1.863 122.087 120.200 0.040 0.000 2.465 170 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 170 E C -0.427 176.195 176.600 0.037 0.000 1.053 170 E CA -0.049 56.380 56.400 0.048 0.000 0.869 170 E CB 0.090 29.828 29.700 0.063 0.000 0.977 170 E HN 0.403 nan 8.360 nan 0.000 0.483 171 S N -2.211 113.507 115.700 0.030 0.000 2.543 171 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 171 S C -2.538 172.054 174.600 -0.014 0.000 1.149 171 S CA -1.246 56.960 58.200 0.010 0.000 0.866 171 S CB 1.535 64.750 63.200 0.026 0.000 1.111 171 S HN -0.207 nan 8.310 nan 0.000 0.457 172 P HA -0.101 nan 4.420 nan 0.000 0.220 172 P C 1.044 178.220 177.300 -0.207 0.000 1.144 172 P CA 0.953 63.934 63.100 -0.198 0.000 0.800 172 P CB -0.195 31.330 31.700 -0.292 0.000 0.772 173 Y N 0.557 120.747 120.300 -0.183 0.000 2.200 173 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 173 Y C 2.415 178.311 175.900 -0.007 0.000 1.137 173 Y CA 2.045 60.137 58.100 -0.014 0.000 1.163 173 Y CB -1.064 37.408 38.460 0.020 0.000 0.988 173 Y HN -0.115 nan 8.280 nan 0.000 0.518 174 G N 0.149 108.877 108.800 -0.120 0.000 2.408 174 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 174 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 174 G C 1.547 176.347 174.900 -0.167 0.000 1.150 174 G CA 0.837 45.818 45.100 -0.198 0.000 0.776 174 G HN 0.331 nan 8.290 nan 0.000 0.542 175 E N 1.318 121.466 120.200 -0.087 0.000 2.038 175 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 175 E C 3.071 179.661 176.600 -0.016 0.000 1.000 175 E CA 1.531 57.925 56.400 -0.009 0.000 0.803 175 E CB -0.547 29.221 29.700 0.114 0.000 0.750 175 E HN 0.538 nan 8.360 nan 0.000 0.448 176 S N 0.529 116.179 115.700 -0.084 0.000 2.399 176 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 176 S C 1.783 176.363 174.600 -0.032 0.000 1.022 176 S CA 0.853 59.034 58.200 -0.032 0.000 0.983 176 S CB -0.023 63.138 63.200 -0.066 0.000 0.803 176 S HN 0.019 nan 8.310 nan 0.000 0.480 177 K N 0.942 121.260 120.400 -0.135 0.000 2.031 177 K HA 0.200 4.520 4.320 -0.000 0.000 0.205 177 K C 2.114 178.703 176.600 -0.018 0.000 1.049 177 K CA 0.749 57.012 56.287 -0.040 0.000 0.939 177 K CB -1.011 31.352 32.500 -0.229 0.000 0.717 177 K HN 0.396 nan 8.250 nan 0.000 0.438 178 L N 1.567 122.738 121.223 -0.088 0.000 2.083 178 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 178 L C 2.070 178.898 176.870 -0.071 0.000 1.083 178 L CA 1.254 56.043 54.840 -0.085 0.000 0.752 178 L CB -0.404 41.597 42.059 -0.097 0.000 0.899 178 L HN 0.051 nan 8.230 nan 0.000 0.433 179 I N -0.499 120.042 120.570 -0.048 0.000 2.163 179 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 179 I C 2.616 178.661 176.117 -0.120 0.000 1.085 179 I CA 1.392 62.662 61.300 -0.049 0.000 1.347 179 I CB -0.663 37.349 38.000 0.021 0.000 1.044 179 I HN 0.349 nan 8.210 nan 0.000 0.408 180 A N 0.291 123.012 122.820 -0.165 0.000 1.892 180 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 180 A C 2.231 179.561 177.584 -0.424 0.000 1.188 180 A CA 1.968 53.773 52.037 -0.388 0.000 0.631 180 A CB -0.726 17.884 19.000 -0.649 0.000 0.822 180 A HN 0.472 nan 8.150 nan 0.000 0.447 181 E N -0.753 119.286 120.200 -0.269 0.000 2.097 181 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 181 E C 2.305 178.805 176.600 -0.166 0.000 1.000 181 E CA 1.225 57.566 56.400 -0.099 0.000 0.804 181 E CB -0.236 29.484 29.700 0.034 0.000 0.740 181 E HN 0.392 nan 8.360 nan 0.000 0.454 182 R N 0.357 120.749 120.500 -0.180 0.000 2.066 182 R HA -0.030 4.309 4.340 -0.000 0.000 0.232 182 R C 2.339 178.491 176.300 -0.246 0.000 1.131 182 R CA 1.121 57.094 56.100 -0.212 0.000 0.955 182 R CB -0.772 29.445 30.300 -0.139 0.000 0.851 182 R HN 0.305 nan 8.270 nan 0.000 0.432 183 M N 0.008 119.485 119.600 -0.206 0.000 2.108 183 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 183 M C 2.332 178.519 176.300 -0.189 0.000 1.066 183 M CA 1.656 56.850 55.300 -0.175 0.000 1.107 183 M CB -0.451 32.050 32.600 -0.165 0.000 1.356 183 M HN 0.030 nan 8.290 nan 0.000 0.406 184 I N -0.500 119.928 120.570 -0.236 0.000 2.163 184 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 184 I C 2.700 178.650 176.117 -0.278 0.000 1.081 184 I CA 1.168 62.369 61.300 -0.163 0.000 1.353 184 I CB -0.526 37.434 38.000 -0.068 0.000 1.054 184 I HN 0.283 nan 8.210 nan 0.000 0.407 185 R N 1.050 121.089 120.500 -0.768 0.000 2.134 185 R HA -0.281 4.059 4.340 -0.000 0.000 0.248 185 R C 1.701 177.724 176.300 -0.462 0.000 1.143 185 R CA 2.600 57.996 56.100 -1.173 0.000 0.957 185 R CB -0.400 29.080 30.300 -1.367 0.000 0.867 185 R HN 0.341 nan 8.270 nan 0.000 0.441 186 D N -0.414 119.797 120.400 -0.314 0.000 2.183 186 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 186 D C 1.849 178.064 176.300 -0.142 0.000 0.969 186 D CA 0.944 54.824 54.000 -0.200 0.000 0.842 186 D CB -0.352 40.349 40.800 -0.164 0.000 0.957 186 D HN 0.322 nan 8.370 nan 0.000 0.484 187 C N 0.860 120.135 119.300 -0.042 0.000 2.432 187 C HA 0.080 4.539 4.460 -0.000 0.000 0.282 187 C C 2.755 177.817 174.990 0.120 0.000 1.388 187 C CA 0.414 59.522 59.018 0.150 0.000 1.777 187 C CB -0.952 26.929 27.740 0.236 0.000 1.882 187 C HN 0.337 nan 8.230 nan 0.000 0.520 188 A N 0.989 123.841 122.820 0.053 0.000 1.845 188 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 188 A C 2.065 179.699 177.584 0.084 0.000 1.195 188 A CA 2.158 54.284 52.037 0.149 0.000 0.616 188 A CB -0.638 18.472 19.000 0.183 0.000 0.832 188 A HN 0.535 nan 8.150 nan 0.000 0.443 189 E N 0.114 120.292 120.200 -0.037 0.000 2.072 189 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 189 E C 1.992 178.494 176.600 -0.164 0.000 0.985 189 E CA 1.646 57.990 56.400 -0.092 0.000 0.801 189 E CB -0.476 29.155 29.700 -0.114 0.000 0.750 189 E HN 0.444 nan 8.360 nan 0.000 0.452 190 A N -0.691 121.943 122.820 -0.311 0.000 1.902 190 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 190 A C 1.061 178.295 177.584 -0.583 0.000 1.181 190 A CA 1.740 53.393 52.037 -0.640 0.000 0.623 190 A CB -0.455 17.829 19.000 -1.193 0.000 0.818 190 A HN 0.491 nan 8.150 nan 0.000 0.443 191 Y N -2.417 117.895 120.300 0.020 0.000 2.767 191 Y HA 0.446 4.996 4.550 -0.000 0.000 0.254 191 Y C 1.328 177.277 175.900 0.081 0.000 1.133 191 Y CA -0.534 57.585 58.100 0.031 0.000 1.225 191 Y CB -0.264 38.201 38.460 0.008 0.000 1.312 191 Y HN 0.360 nan 8.280 nan 0.000 0.560 192 G N 1.723 110.674 108.800 0.251 0.000 2.283 192 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 192 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 192 G C 0.062 175.132 174.900 0.282 0.000 1.029 192 G CA 0.245 45.583 45.100 0.396 0.000 0.840 192 G HN 0.446 nan 8.290 nan 0.000 0.505 193 I N -0.156 120.549 120.570 0.225 0.000 2.556 193 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 193 I C 0.638 176.789 176.117 0.058 0.000 1.114 193 I CA 0.205 61.571 61.300 0.110 0.000 1.418 193 I CB 0.749 38.824 38.000 0.124 0.000 1.394 193 I HN 0.046 nan 8.210 nan 0.000 0.552 194 K N 5.178 125.529 120.400 -0.083 0.000 2.281 194 K HA 0.516 4.835 4.320 -0.000 0.000 0.272 194 K C -0.052 176.578 176.600 0.050 0.000 1.048 194 K CA -0.291 55.929 56.287 -0.110 0.000 0.898 194 K CB 1.506 33.809 32.500 -0.330 0.000 1.128 194 K HN 0.723 nan 8.250 nan 0.000 0.460 195 G N 2.824 111.717 108.800 0.156 0.000 2.461 195 G HA2 0.660 4.619 3.960 -0.000 0.000 0.323 195 G HA3 0.660 4.619 3.960 -0.000 0.000 0.323 195 G C -0.841 174.111 174.900 0.086 0.000 1.229 195 G CA -0.660 44.544 45.100 0.174 0.000 0.941 195 G HN 0.498 nan 8.290 nan 0.000 0.477 196 I N 1.016 121.623 120.570 0.062 0.000 2.436 196 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 196 I C -0.320 175.812 176.117 0.025 0.000 1.010 196 I CA -0.648 60.641 61.300 -0.019 0.000 1.098 196 I CB 2.105 40.145 38.000 0.067 0.000 1.266 196 I HN 0.311 nan 8.210 nan 0.000 0.434 197 C N 7.112 126.376 119.300 -0.059 0.000 2.325 197 C HA 0.516 4.976 4.460 -0.000 0.000 0.347 197 C C 0.216 175.190 174.990 -0.025 0.000 1.263 197 C CA -0.764 58.293 59.018 0.064 0.000 1.806 197 C CB -0.534 27.267 27.740 0.102 0.000 2.405 197 C HN 0.502 nan 8.230 nan 0.000 0.537 198 L N 3.854 125.017 121.223 -0.099 0.000 2.287 198 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 198 L C 0.223 176.926 176.870 -0.279 0.000 1.022 198 L CA -0.409 54.347 54.840 -0.141 0.000 0.814 198 L CB 0.497 42.439 42.059 -0.196 0.000 1.217 198 L HN 0.536 nan 8.230 nan 0.000 0.420 199 R N 2.992 123.444 120.500 -0.079 0.000 2.419 199 R HA 0.267 4.607 4.340 -0.000 0.000 0.305 199 R C -1.022 175.359 176.300 0.136 0.000 1.242 199 R CA -0.275 55.795 56.100 -0.051 0.000 1.105 199 R CB -0.393 29.991 30.300 0.139 0.000 1.116 199 R HN 0.229 nan 8.270 nan 0.000 0.523 200 Y N 2.234 122.558 120.300 0.039 0.000 2.336 200 Y HA 0.120 4.670 4.550 -0.000 0.000 0.331 200 Y C 1.020 177.004 175.900 0.139 0.000 1.211 200 Y CA -0.796 57.372 58.100 0.114 0.000 1.346 200 Y CB 0.044 38.529 38.460 0.042 0.000 1.271 200 Y HN 0.318 nan 8.280 nan 0.000 0.538 201 F N 0.567 120.631 119.950 0.191 0.000 2.329 201 F HA 0.159 4.686 4.527 -0.000 0.000 0.251 201 F C 0.666 176.500 175.800 0.057 0.000 1.245 201 F CA 0.100 58.160 58.000 0.101 0.000 1.021 201 F CB -0.374 38.655 39.000 0.048 0.000 0.998 201 F HN 0.289 nan 8.300 nan 0.000 0.576 202 N N 0.419 119.217 118.700 0.163 0.000 2.817 202 N HA 0.447 5.187 4.740 -0.000 0.000 0.234 202 N C -0.928 174.647 175.510 0.109 0.000 1.066 202 N CA -0.201 52.872 53.050 0.038 0.000 0.926 202 N CB 0.657 38.984 38.487 -0.267 0.000 1.176 202 N HN 0.396 nan 8.380 nan 0.000 0.506 203 A N 1.096 123.966 122.820 0.084 0.000 2.567 203 A HA 0.313 4.633 4.320 -0.000 0.000 0.240 203 A C 0.657 178.281 177.584 0.067 0.000 1.053 203 A CA -0.114 51.942 52.037 0.033 0.000 0.755 203 A CB -0.593 18.402 19.000 -0.009 0.000 0.978 203 A HN 0.795 nan 8.150 nan 0.000 0.507 204 C N 0.228 119.526 119.300 -0.003 0.000 3.318 204 C HA 1.015 5.475 4.460 -0.000 0.000 0.322 204 C C 0.351 175.149 174.990 -0.320 0.000 1.398 204 C CA 0.023 59.016 59.018 -0.041 0.000 1.339 204 C CB 0.894 28.646 27.740 0.021 0.000 1.668 204 C HN 2.949 nan 8.230 nan 0.000 0.462 205 G N 0.003 108.601 108.800 -0.337 0.000 2.592 205 G HA2 0.573 4.532 3.960 -0.000 0.000 0.684 205 G HA3 0.573 4.532 3.960 -0.000 0.000 0.684 205 G C -0.713 173.922 174.900 -0.441 0.000 1.291 205 G CA -0.105 44.584 45.100 -0.687 0.000 0.891 205 G HN 2.878 nan 8.290 nan 0.000 0.544 206 A N -0.644 122.005 122.820 -0.285 0.000 2.527 206 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 206 A C -0.070 177.679 177.584 0.275 0.000 1.117 206 A CA -0.043 52.017 52.037 0.039 0.000 0.723 206 A CB 1.347 20.402 19.000 0.091 0.000 1.313 206 A HN 1.720 nan 8.150 nan 0.000 0.411 207 H N 1.030 120.344 119.070 0.405 0.000 2.948 207 H HA -0.005 4.551 4.556 -0.000 0.000 0.351 207 H C 0.873 176.332 175.328 0.217 0.000 1.079 207 H CA 1.034 57.246 56.048 0.274 0.000 1.407 207 H CB 1.057 30.856 29.762 0.061 0.000 1.373 207 H HN 0.780 nan 8.280 nan 0.000 0.605 208 E N 3.184 123.286 120.200 -0.164 0.000 2.338 208 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 208 E C 0.743 177.475 176.600 0.220 0.000 1.007 208 E CA 0.591 57.027 56.400 0.059 0.000 0.849 208 E CB -0.029 29.668 29.700 -0.005 0.000 0.774 208 E HN 0.567 nan 8.360 nan 0.000 0.506 209 D N 1.104 121.791 120.400 0.478 0.000 2.264 209 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 209 D C 1.415 177.893 176.300 0.295 0.000 0.966 209 D CA 1.626 55.844 54.000 0.365 0.000 0.864 209 D CB -0.235 40.756 40.800 0.318 0.000 0.933 209 D HN 0.462 nan 8.370 nan 0.000 0.499 210 G N 1.318 110.320 108.800 0.337 0.000 2.162 210 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 210 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 210 G C 0.724 175.930 174.900 0.509 0.000 0.976 210 G CA 0.825 46.150 45.100 0.375 0.000 0.655 210 G HN 0.483 nan 8.290 nan 0.000 0.533 211 D N -0.058 120.579 120.400 0.395 0.000 2.346 211 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 211 D C 1.345 177.907 176.300 0.436 0.000 1.001 211 D CA 0.899 55.163 54.000 0.440 0.000 0.871 211 D CB 0.036 41.005 40.800 0.282 0.000 0.943 211 D HN 0.887 nan 8.370 nan 0.000 0.518 212 I N -3.568 117.115 120.570 0.189 0.000 2.730 212 I HA 0.825 4.995 4.170 -0.000 0.000 0.298 212 I C -0.094 175.603 176.117 -0.699 0.000 1.089 212 I CA -0.966 60.309 61.300 -0.041 0.000 1.041 212 I CB 2.657 40.594 38.000 -0.105 0.000 1.235 212 I HN -0.018 nan 8.210 nan 0.000 0.423 213 G N 2.903 111.123 108.800 -0.967 0.000 2.321 213 G HA2 0.203 4.163 3.960 -0.000 0.000 0.296 213 G HA3 0.203 4.163 3.960 -0.000 0.000 0.296 213 G C -2.130 172.480 174.900 -0.484 0.000 1.287 213 G CA -0.759 43.770 45.100 -0.951 0.000 0.846 213 G HN 0.871 nan 8.290 nan 0.000 0.508 214 E N 0.052 120.014 120.200 -0.398 0.000 2.081 214 E HA 0.406 4.756 4.350 -0.000 0.000 0.281 214 E C -0.542 176.094 176.600 0.059 0.000 0.986 214 E CA -0.569 55.622 56.400 -0.348 0.000 0.796 214 E CB 0.415 29.554 29.700 -0.936 0.000 1.085 214 E HN 0.537 nan 8.360 nan 0.000 0.398 215 H N 3.167 122.263 119.070 0.045 0.000 2.615 215 H HA -0.004 4.552 4.556 -0.000 0.000 0.363 215 H C 0.596 175.946 175.328 0.038 0.000 1.148 215 H CA 0.189 56.276 56.048 0.065 0.000 1.401 215 H CB 0.548 30.258 29.762 -0.086 0.000 1.461 215 H HN 0.630 nan 8.280 nan 0.000 0.588 216 Y N 0.696 120.619 120.300 -0.628 0.000 2.314 216 Y HA 0.056 4.606 4.550 -0.000 0.000 0.293 216 Y C 0.835 176.577 175.900 -0.263 0.000 1.129 216 Y CA -0.067 57.813 58.100 -0.366 0.000 1.201 216 Y CB -0.458 37.815 38.460 -0.311 0.000 0.999 216 Y HN 0.492 nan 8.280 nan 0.000 0.541 217 Q N 1.687 120.940 119.800 -0.911 0.000 2.292 217 Q HA 0.244 4.584 4.340 -0.000 0.000 0.290 217 Q C 1.099 177.051 176.000 -0.080 0.000 1.161 217 Q CA 1.722 57.277 55.803 -0.413 0.000 0.974 217 Q CB -0.059 28.500 28.738 -0.298 0.000 1.136 217 Q HN 0.793 nan 8.270 nan 0.000 0.398 218 G N 1.835 110.620 108.800 -0.025 0.000 2.195 218 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 218 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 218 G C 0.308 175.216 174.900 0.014 0.000 0.984 218 G CA 0.158 45.278 45.100 0.034 0.000 0.633 218 G HN 0.665 nan 8.290 nan 0.000 0.525 219 S N 0.422 116.125 115.700 0.004 0.000 2.564 219 S HA 0.512 4.982 4.470 -0.000 0.000 0.278 219 S C 1.604 176.173 174.600 -0.052 0.000 1.333 219 S CA 1.213 59.410 58.200 -0.004 0.000 1.048 219 S CB 1.013 64.231 63.200 0.030 0.000 0.900 219 S HN 1.231 nan 8.310 nan 0.000 0.505 220 T N 1.579 116.023 114.554 -0.184 0.000 3.092 220 T HA 0.318 4.668 4.350 -0.000 0.000 0.258 220 T C 0.058 174.582 174.700 -0.294 0.000 1.031 220 T CA -0.137 61.830 62.100 -0.222 0.000 0.925 220 T CB -0.427 68.295 68.868 -0.244 0.000 1.036 220 T HN 0.703 nan 8.240 nan 0.000 0.544 221 H N 0.103 119.166 119.070 -0.011 0.000 2.483 221 H HA 0.531 5.087 4.556 -0.000 0.000 0.338 221 H C 0.974 176.278 175.328 -0.040 0.000 1.152 221 H CA -1.057 54.983 56.048 -0.014 0.000 1.264 221 H CB 1.475 31.221 29.762 -0.027 0.000 1.510 221 H HN -0.065 nan 8.280 nan 0.000 0.530 222 L N 1.669 122.951 121.223 0.099 0.000 1.956 222 L HA -0.182 4.157 4.340 -0.000 0.000 0.216 222 L C 1.738 178.561 176.870 -0.078 0.000 1.073 222 L CA 1.767 56.591 54.840 -0.027 0.000 0.762 222 L CB -0.670 41.380 42.059 -0.015 0.000 0.889 222 L HN 0.758 nan 8.230 nan 0.000 0.433 223 I N -0.578 119.938 120.570 -0.090 0.000 2.179 223 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 223 I C -0.266 175.808 176.117 -0.073 0.000 1.088 223 I CA 1.224 62.447 61.300 -0.129 0.000 1.357 223 I CB -1.853 36.041 38.000 -0.176 0.000 1.051 223 I HN 0.273 nan 8.210 nan 0.000 0.409 224 P HA -0.178 nan 4.420 nan 0.000 0.215 224 P C 1.946 179.242 177.300 -0.006 0.000 1.157 224 P CA 1.691 64.794 63.100 0.004 0.000 0.874 224 P CB 0.005 31.712 31.700 0.013 0.000 0.790 225 I N -1.385 119.171 120.570 -0.024 0.000 2.179 225 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 225 I C 2.313 178.353 176.117 -0.128 0.000 1.088 225 I CA 1.368 62.636 61.300 -0.054 0.000 1.357 225 I CB -0.525 37.440 38.000 -0.057 0.000 1.051 225 I HN -0.131 nan 8.210 nan 0.000 0.409 226 I N 0.490 120.974 120.570 -0.144 0.000 2.118 226 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 226 I C 2.384 178.371 176.117 -0.216 0.000 1.070 226 I CA 1.686 62.878 61.300 -0.180 0.000 1.327 226 I CB -0.373 37.515 38.000 -0.186 0.000 1.034 226 I HN 0.211 nan 8.210 nan 0.000 0.405 227 L N 0.147 121.262 121.223 -0.180 0.000 2.141 227 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 227 L C 2.670 179.369 176.870 -0.285 0.000 1.094 227 L CA 1.226 55.966 54.840 -0.167 0.000 0.763 227 L CB -1.231 40.857 42.059 0.050 0.000 0.908 227 L HN 0.335 nan 8.230 nan 0.000 0.437 228 G N -0.002 108.534 108.800 -0.440 0.000 2.450 228 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 228 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 228 G C 1.773 176.242 174.900 -0.718 0.000 1.130 228 G CA 0.243 44.678 45.100 -1.107 0.000 0.760 228 G HN 0.185 nan 8.290 nan 0.000 0.557 229 R N -0.020 120.250 120.500 -0.384 0.000 2.115 229 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 229 R C 2.614 178.751 176.300 -0.272 0.000 1.100 229 R CA 0.599 56.541 56.100 -0.265 0.000 0.980 229 R CB -0.828 29.359 30.300 -0.189 0.000 0.875 229 R HN 0.373 nan 8.270 nan 0.000 0.445 230 V N 1.238 120.954 119.914 -0.331 0.000 2.427 230 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 230 V C 2.399 178.302 176.094 -0.318 0.000 1.051 230 V CA 1.265 63.319 62.300 -0.410 0.000 1.048 230 V CB -0.361 31.102 31.823 -0.601 0.000 0.666 230 V HN 0.168 nan 8.190 nan 0.000 0.456 231 M N -0.337 119.107 119.600 -0.261 0.000 2.296 231 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 231 M C 2.266 178.485 176.300 -0.135 0.000 1.064 231 M CA 1.337 56.537 55.300 -0.168 0.000 1.109 231 M CB -1.252 31.200 32.600 -0.247 0.000 1.396 231 M HN 0.349 nan 8.290 nan 0.000 0.430 232 S N 0.251 115.843 115.700 -0.180 0.000 2.414 232 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 232 S C 1.508 176.070 174.600 -0.063 0.000 1.022 232 S CA 1.071 59.217 58.200 -0.091 0.000 0.958 232 S CB -0.200 62.945 63.200 -0.092 0.000 0.797 232 S HN 0.438 nan 8.310 nan 0.000 0.493 233 D N 0.997 121.340 120.400 -0.095 0.000 2.312 233 D HA 0.066 4.705 4.640 -0.000 0.000 0.211 233 D C 1.486 177.788 176.300 0.002 0.000 0.964 233 D CA 0.579 54.552 54.000 -0.046 0.000 0.877 233 D CB -0.060 40.706 40.800 -0.057 0.000 0.924 233 D HN 0.363 nan 8.370 nan 0.000 0.515 234 I N 0.227 120.786 120.570 -0.018 0.000 2.512 234 I HA 0.101 4.271 4.170 -0.000 0.000 0.247 234 I C 1.160 177.297 176.117 0.034 0.000 1.094 234 I CA 0.088 61.413 61.300 0.042 0.000 1.427 234 I CB -0.361 37.669 38.000 0.051 0.000 1.149 234 I HN -0.054 nan 8.210 nan 0.000 0.438 235 A N 3.108 125.939 122.820 0.018 0.000 2.603 235 A HA 0.036 4.355 4.320 -0.000 0.000 0.235 235 A C -2.051 175.545 177.584 0.020 0.000 1.035 235 A CA -0.525 51.525 52.037 0.022 0.000 0.755 235 A CB -0.969 18.046 19.000 0.024 0.000 0.954 235 A HN 0.156 nan 8.150 nan 0.000 0.511 236 P HA 0.217 nan 4.420 nan 0.000 0.276 236 P C -0.253 177.055 177.300 0.014 0.000 1.243 236 P CA -0.194 62.916 63.100 0.016 0.000 0.768 236 P CB 0.303 32.011 31.700 0.014 0.000 0.856 249 D N 3.125 123.531 120.400 0.010 0.000 2.433 249 D HA 0.114 4.754 4.640 -0.000 0.000 0.274 249 D C 1.217 177.517 176.300 -0.000 0.000 1.344 249 D CA -0.288 53.716 54.000 0.007 0.000 0.989 249 D CB 0.663 41.471 40.800 0.014 0.000 1.116 249 D HN 0.359 nan 8.370 nan 0.000 0.533 250 K N 1.949 122.344 120.400 -0.008 0.000 2.281 250 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 250 K C 0.716 177.297 176.600 -0.033 0.000 1.046 250 K CA 0.576 56.850 56.287 -0.022 0.000 0.938 250 K CB 0.037 32.524 32.500 -0.022 0.000 0.737 250 K HN 0.453 nan 8.250 nan 0.000 0.458 251 R N 0.311 120.797 120.500 -0.022 0.000 2.707 251 R HA 0.095 4.435 4.340 -0.000 0.000 0.270 251 R C 0.395 176.671 176.300 -0.041 0.000 1.083 251 R CA -0.404 55.678 56.100 -0.029 0.000 1.182 251 R CB 0.212 30.503 30.300 -0.014 0.000 1.084 251 R HN -0.101 nan 8.270 nan 0.000 0.528 252 M N 4.130 123.695 119.600 -0.059 0.000 2.077 252 M HA 0.234 4.714 4.480 -0.000 0.000 0.348 252 M C -2.248 174.003 176.300 -0.080 0.000 1.252 252 M CA -2.578 52.669 55.300 -0.088 0.000 1.096 252 M CB 1.064 33.595 32.600 -0.114 0.000 1.568 252 M HN 0.220 nan 8.290 nan 0.000 0.456 253 P HA 0.113 nan 4.420 nan 0.000 0.271 253 P C -0.877 176.305 177.300 -0.197 0.000 1.233 253 P CA 0.397 63.476 63.100 -0.034 0.000 0.764 253 P CB 0.024 31.808 31.700 0.141 0.000 0.825 254 I N 4.679 125.220 120.570 -0.049 0.000 2.297 254 I HA 0.159 4.328 4.170 -0.000 0.000 0.291 254 I C 0.374 176.595 176.117 0.172 0.000 1.033 254 I CA -0.748 60.529 61.300 -0.038 0.000 1.253 254 I CB 0.070 38.081 38.000 0.019 0.000 1.396 254 I HN 0.138 nan 8.210 nan 0.000 0.476 255 F N 5.373 125.364 119.950 0.068 0.000 2.600 255 F HA 0.403 4.930 4.527 -0.000 0.000 0.345 255 F C 1.157 177.061 175.800 0.174 0.000 1.271 255 F CA -0.848 57.208 58.000 0.093 0.000 1.138 255 F CB -0.791 38.257 39.000 0.080 0.000 1.449 255 F HN 0.649 nan 8.300 nan 0.000 0.645 256 G N 1.841 110.835 108.800 0.324 0.000 3.172 256 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 256 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 256 G C 0.278 175.331 174.900 0.254 0.000 1.009 256 G CA -0.368 44.888 45.100 0.260 0.000 0.787 256 G HN 0.821 nan 8.290 nan 0.000 0.559 257 T N -1.853 112.782 114.554 0.136 0.000 3.084 257 T HA 0.354 4.704 4.350 -0.000 0.000 0.270 257 T C 0.765 175.512 174.700 0.079 0.000 1.008 257 T CA 0.936 63.111 62.100 0.123 0.000 0.900 257 T CB 0.406 69.324 68.868 0.082 0.000 1.084 257 T HN 0.817 nan 8.240 nan 0.000 0.538 258 D N 0.059 120.452 120.400 -0.013 0.000 2.615 258 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 258 D C -0.625 175.587 176.300 -0.147 0.000 1.233 258 D CA -0.733 53.218 54.000 -0.082 0.000 0.829 258 D CB -0.641 40.082 40.800 -0.128 0.000 1.024 258 D HN 0.354 nan 8.370 nan 0.000 0.490 259 Y N 0.948 121.283 120.300 0.059 0.000 2.310 259 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 259 Y C -1.568 174.370 175.900 0.064 0.000 1.151 259 Y CA -2.686 55.454 58.100 0.067 0.000 1.195 259 Y CB 1.231 39.742 38.460 0.086 0.000 1.210 259 Y HN -0.089 nan 8.280 nan 0.000 0.483 260 P HA -0.031 nan 4.420 nan 0.000 0.233 260 P C -0.513 176.868 177.300 0.135 0.000 1.576 260 P CA 0.409 63.593 63.100 0.139 0.000 0.962 260 P CB -0.709 31.061 31.700 0.116 0.000 1.859 261 T N -3.778 110.864 114.554 0.146 0.000 2.900 261 T HA 0.449 4.799 4.350 -0.000 0.000 0.303 261 T C -2.221 172.543 174.700 0.106 0.000 1.142 261 T CA -2.152 60.031 62.100 0.139 0.000 1.007 261 T CB 1.578 70.554 68.868 0.179 0.000 1.156 261 T HN -0.315 nan 8.240 nan 0.000 0.490 262 P HA -0.112 nan 4.420 nan 0.000 0.218 262 P C 0.600 177.939 177.300 0.066 0.000 1.150 262 P CA 1.785 64.925 63.100 0.066 0.000 0.841 262 P CB 0.025 31.761 31.700 0.060 0.000 0.784 263 D N -4.455 115.993 120.400 0.081 0.000 2.556 263 D HA 0.205 4.845 4.640 -0.000 0.000 0.237 263 D C 1.226 177.583 176.300 0.095 0.000 1.296 263 D CA 0.258 54.304 54.000 0.076 0.000 0.807 263 D CB -0.228 40.611 40.800 0.066 0.000 1.084 263 D HN 0.161 nan 8.370 nan 0.000 0.510 264 G N 0.256 109.130 108.800 0.124 0.000 2.225 264 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.254 264 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.254 264 G C 0.486 175.529 174.900 0.239 0.000 0.988 264 G CA 0.540 45.737 45.100 0.161 0.000 0.625 264 G HN 0.868 nan 8.290 nan 0.000 0.527 265 T N -1.247 113.420 114.554 0.188 0.000 2.907 265 T HA 0.549 4.898 4.350 -0.000 0.000 0.284 265 T C 0.781 175.539 174.700 0.096 0.000 1.004 265 T CA -0.172 62.038 62.100 0.183 0.000 1.063 265 T CB 1.812 70.751 68.868 0.119 0.000 0.992 265 T HN 0.712 nan 8.240 nan 0.000 0.483 266 C N 2.859 122.121 119.300 -0.063 0.000 2.465 266 C HA 0.219 4.679 4.460 -0.000 0.000 0.402 266 C C 0.999 175.962 174.990 -0.045 0.000 1.448 266 C CA -0.636 58.259 59.018 -0.206 0.000 1.589 266 C CB -1.446 26.113 27.740 -0.301 0.000 2.535 266 C HN 0.708 nan 8.230 nan 0.000 0.600 267 V N 6.420 126.306 119.914 -0.048 0.000 2.644 267 V HA 0.621 4.740 4.120 -0.000 0.000 0.295 267 V C 0.296 176.269 176.094 -0.202 0.000 1.053 267 V CA -0.349 61.901 62.300 -0.083 0.000 0.987 267 V CB 1.277 33.032 31.823 -0.113 0.000 1.006 267 V HN 0.781 nan 8.190 nan 0.000 0.472 268 R N 1.385 121.779 120.500 -0.177 0.000 2.764 268 R HA 0.402 4.742 4.340 -0.000 0.000 0.270 268 R C -1.485 174.595 176.300 -0.367 0.000 1.014 268 R CA -0.871 55.032 56.100 -0.327 0.000 0.904 268 R CB 1.810 31.812 30.300 -0.497 0.000 1.236 268 R HN 0.727 nan 8.270 nan 0.000 0.466 269 D N 1.452 121.650 120.400 -0.337 0.000 2.427 269 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 269 D C -0.890 175.283 176.300 -0.213 0.000 1.076 269 D CA -0.286 53.610 54.000 -0.173 0.000 0.849 269 D CB 0.234 40.951 40.800 -0.138 0.000 1.052 269 D HN 0.277 nan 8.370 nan 0.000 0.515 270 Y N 2.467 122.862 120.300 0.159 0.000 2.504 270 Y HA 0.305 4.855 4.550 -0.000 0.000 0.351 270 Y C 0.501 176.459 175.900 0.097 0.000 0.988 270 Y CA -0.591 57.567 58.100 0.097 0.000 1.239 270 Y CB 1.315 39.782 38.460 0.012 0.000 1.128 270 Y HN 0.087 nan 8.280 nan 0.000 0.525 271 V N 5.073 125.106 119.914 0.199 0.000 2.459 271 V HA 0.266 4.385 4.120 -0.000 0.000 0.295 271 V C -0.553 175.612 176.094 0.119 0.000 1.029 271 V CA -0.696 61.717 62.300 0.189 0.000 0.874 271 V CB 1.079 33.038 31.823 0.226 0.000 0.985 271 V HN 0.714 nan 8.190 nan 0.000 0.438 272 H N 6.171 125.251 119.070 0.017 0.000 2.878 272 H HA 0.147 4.703 4.556 -0.000 0.000 0.290 272 H C 1.248 176.490 175.328 -0.144 0.000 1.065 272 H CA 0.727 56.684 56.048 -0.152 0.000 1.477 272 H CB 1.694 31.224 29.762 -0.387 0.000 1.484 272 H HN 0.756 nan 8.280 nan 0.000 0.504 273 V N 2.977 122.731 119.914 -0.267 0.000 2.409 273 V HA -0.382 3.738 4.120 -0.000 0.000 0.261 273 V C 2.372 178.466 176.094 -0.000 0.000 1.099 273 V CA 2.117 64.217 62.300 -0.332 0.000 1.100 273 V CB -1.670 29.592 31.823 -0.935 0.000 0.677 273 V HN 0.673 nan 8.190 nan 0.000 0.460 274 C N 0.435 119.946 119.300 0.351 0.000 2.432 274 C HA -0.036 4.423 4.460 -0.000 0.000 0.282 274 C C 2.340 177.466 174.990 0.227 0.000 1.388 274 C CA 1.043 60.214 59.018 0.254 0.000 1.777 274 C CB -1.344 26.481 27.740 0.141 0.000 1.882 274 C HN 0.669 nan 8.230 nan 0.000 0.520 275 D N 0.621 121.187 120.400 0.277 0.000 2.240 275 D HA 0.043 4.682 4.640 -0.000 0.000 0.206 275 D C 2.096 178.672 176.300 0.460 0.000 0.963 275 D CA 0.642 54.879 54.000 0.395 0.000 0.863 275 D CB -0.327 40.712 40.800 0.397 0.000 0.973 275 D HN 0.402 nan 8.370 nan 0.000 0.501 276 L N 0.826 122.172 121.223 0.205 0.000 2.083 276 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 276 L C 2.499 179.453 176.870 0.139 0.000 1.083 276 L CA 1.058 55.889 54.840 -0.015 0.000 0.752 276 L CB -0.481 41.392 42.059 -0.310 0.000 0.899 276 L HN -0.023 nan 8.230 nan 0.000 0.433 277 A N 0.668 123.591 122.820 0.171 0.000 1.858 277 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 277 A C 2.541 180.316 177.584 0.318 0.000 1.190 277 A CA 2.226 54.429 52.037 0.277 0.000 0.617 277 A CB -0.862 18.287 19.000 0.248 0.000 0.827 277 A HN 0.510 nan 8.150 nan 0.000 0.443 278 S N 0.368 116.232 115.700 0.273 0.000 2.399 278 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 278 S C 2.027 176.763 174.600 0.227 0.000 1.022 278 S CA 1.325 59.681 58.200 0.260 0.000 0.983 278 S CB -0.691 62.662 63.200 0.254 0.000 0.803 278 S HN 0.918 nan 8.310 nan 0.000 0.480 279 A N 1.737 124.628 122.820 0.118 0.000 1.969 279 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 279 A C 1.918 179.367 177.584 -0.225 0.000 1.169 279 A CA 1.586 53.465 52.037 -0.263 0.000 0.635 279 A CB -0.959 17.528 19.000 -0.854 0.000 0.810 279 A HN 0.652 nan 8.150 nan 0.000 0.445 280 H N -0.330 118.671 119.070 -0.116 0.000 2.357 280 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 280 H C 1.901 177.270 175.328 0.069 0.000 1.082 280 H CA 1.774 57.745 56.048 -0.130 0.000 1.342 280 H CB -0.190 29.288 29.762 -0.473 0.000 1.389 280 H HN 0.441 nan 8.280 nan 0.000 0.511 281 I N 0.252 121.014 120.570 0.321 0.000 2.208 281 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 281 I C 1.775 177.998 176.117 0.178 0.000 1.097 281 I CA 1.267 62.738 61.300 0.286 0.000 1.363 281 I CB -0.246 37.896 38.000 0.236 0.000 1.051 281 I HN 0.221 nan 8.210 nan 0.000 0.413 282 L N 0.220 121.509 121.223 0.109 0.000 2.109 282 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 282 L C 2.848 179.742 176.870 0.040 0.000 1.086 282 L CA 1.036 55.916 54.840 0.067 0.000 0.760 282 L CB -0.781 41.293 42.059 0.026 0.000 0.910 282 L HN 0.204 nan 8.230 nan 0.000 0.437 283 A N 0.600 123.400 122.820 -0.035 0.000 1.877 283 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 283 A C 2.288 179.930 177.584 0.097 0.000 1.186 283 A CA 1.438 53.450 52.037 -0.043 0.000 0.620 283 A CB -0.747 18.169 19.000 -0.141 0.000 0.822 283 A HN 0.319 nan 8.150 nan 0.000 0.443 284 L N -0.531 120.758 121.223 0.109 0.000 1.990 284 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 284 L C 2.493 179.432 176.870 0.116 0.000 1.072 284 L CA 2.076 56.982 54.840 0.111 0.000 0.755 284 L CB -0.705 41.423 42.059 0.114 0.000 0.889 284 L HN 0.527 nan 8.230 nan 0.000 0.432 285 D N -1.180 119.304 120.400 0.140 0.000 2.149 285 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 285 D C 2.030 178.399 176.300 0.115 0.000 0.990 285 D CA 1.210 55.285 54.000 0.125 0.000 0.839 285 D CB -0.081 40.795 40.800 0.126 0.000 0.948 285 D HN 0.330 nan 8.370 nan 0.000 0.460 286 Y N 0.613 120.929 120.300 0.027 0.000 2.070 286 Y HA -0.209 4.341 4.550 -0.000 0.000 0.279 286 Y C 2.309 178.229 175.900 0.032 0.000 1.134 286 Y CA 2.426 60.543 58.100 0.029 0.000 1.113 286 Y CB -0.628 37.843 38.460 0.019 0.000 0.981 286 Y HN 0.025 nan 8.280 nan 0.000 0.487 287 V N -0.556 119.468 119.914 0.183 0.000 2.759 287 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 287 V C 1.947 178.017 176.094 -0.041 0.000 1.080 287 V CA 1.966 64.300 62.300 0.056 0.000 1.101 287 V CB -1.127 30.759 31.823 0.104 0.000 0.698 287 V HN 0.587 nan 8.190 nan 0.000 0.477 288 E N 1.539 121.731 120.200 -0.014 0.000 2.150 288 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 288 E C 2.004 178.578 176.600 -0.044 0.000 0.985 288 E CA 1.411 57.798 56.400 -0.020 0.000 0.814 288 E CB -0.323 29.384 29.700 0.010 0.000 0.752 288 E HN 0.645 nan 8.360 nan 0.000 0.466 289 K N 0.197 120.547 120.400 -0.084 0.000 2.505 289 K HA 0.173 4.493 4.320 -0.000 0.000 0.192 289 K C -0.201 176.322 176.600 -0.128 0.000 1.025 289 K CA -0.114 56.114 56.287 -0.098 0.000 1.086 289 K CB 0.148 32.581 32.500 -0.112 0.000 0.840 289 K HN 0.197 nan 8.250 nan 0.000 0.514 290 L N 0.497 121.639 121.223 -0.136 0.000 2.312 290 L HA 0.313 4.652 4.340 -0.000 0.000 0.281 290 L C 0.691 177.563 176.870 0.004 0.000 1.070 290 L CA -0.595 54.200 54.840 -0.076 0.000 0.805 290 L CB 1.418 43.418 42.059 -0.098 0.000 1.174 290 L HN 0.101 nan 8.230 nan 0.000 0.434 291 G N 1.982 110.837 108.800 0.090 0.000 3.211 291 G HA2 0.501 4.460 3.960 -0.000 0.000 0.262 291 G HA3 0.501 4.460 3.960 -0.000 0.000 0.262 291 G C -2.481 172.546 174.900 0.213 0.000 1.352 291 G CA -0.694 44.477 45.100 0.119 0.000 1.004 291 G HN 0.386 nan 8.290 nan 0.000 0.559 292 P HA 0.083 nan 4.420 nan 0.000 0.245 292 P C 0.570 177.896 177.300 0.043 0.000 1.212 292 P CA 0.438 63.613 63.100 0.125 0.000 0.774 292 P CB 0.191 31.942 31.700 0.085 0.000 0.999 293 N N -0.391 118.338 118.700 0.050 0.000 2.424 293 N HA -0.032 4.708 4.740 -0.000 0.000 0.178 293 N C 0.646 176.157 175.510 0.002 0.000 1.060 293 N CA 0.700 53.760 53.050 0.015 0.000 0.901 293 N CB -0.285 38.216 38.487 0.023 0.000 0.979 293 N HN 0.043 nan 8.380 nan 0.000 0.451 294 D N -0.220 120.210 120.400 0.050 0.000 2.395 294 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 294 D C 1.358 177.629 176.300 -0.048 0.000 1.146 294 D CA 0.070 54.123 54.000 0.089 0.000 0.830 294 D CB 0.400 41.322 40.800 0.204 0.000 0.958 294 D HN 0.105 nan 8.370 nan 0.000 0.501 295 K N 1.373 121.542 120.400 -0.385 0.000 2.059 295 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 295 K C 1.877 178.261 176.600 -0.360 0.000 1.050 295 K CA 1.864 57.668 56.287 -0.805 0.000 0.927 295 K CB -0.201 31.994 32.500 -0.508 0.000 0.714 295 K HN 0.083 nan 8.250 nan 0.000 0.447 296 S N -0.575 115.050 115.700 -0.126 0.000 2.507 296 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 296 S C 1.306 175.958 174.600 0.086 0.000 0.988 296 S CA 0.785 58.977 58.200 -0.013 0.000 0.944 296 S CB -0.111 63.086 63.200 -0.005 0.000 0.762 296 S HN 0.324 nan 8.310 nan 0.000 0.526 297 K N -0.488 120.004 120.400 0.153 0.000 2.372 297 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 297 K C 0.420 177.254 176.600 0.390 0.000 1.022 297 K CA -0.193 56.246 56.287 0.253 0.000 1.125 297 K CB -0.004 32.656 32.500 0.266 0.000 0.855 297 K HN 0.258 nan 8.250 nan 0.000 0.524 298 Y N -0.134 120.255 120.300 0.148 0.000 2.421 298 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 298 Y C 0.398 176.437 175.900 0.232 0.000 1.136 298 Y CA 0.261 58.461 58.100 0.167 0.000 1.255 298 Y CB -0.028 38.510 38.460 0.131 0.000 0.991 298 Y HN -0.051 nan 8.280 nan 0.000 0.552 299 F N 0.559 120.626 119.950 0.194 0.000 2.493 299 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 299 F C -0.411 175.406 175.800 0.028 0.000 1.126 299 F CA -1.159 56.895 58.000 0.089 0.000 0.937 299 F CB 1.077 40.107 39.000 0.049 0.000 1.146 299 F HN -0.204 nan 8.300 nan 0.000 0.442 300 S N 4.742 120.007 115.700 -0.726 0.000 2.588 300 S HA 0.855 5.325 4.470 -0.000 0.000 0.275 300 S C -1.070 172.950 174.600 -0.967 0.000 1.130 300 S CA -0.677 57.078 58.200 -0.743 0.000 0.855 300 S CB 1.416 64.319 63.200 -0.494 0.000 1.116 300 S HN 1.060 nan 8.310 nan 0.000 0.472 301 V N -1.068 118.289 119.914 -0.929 0.000 2.914 301 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 301 V C -1.522 173.995 176.094 -0.962 0.000 1.084 301 V CA -0.961 60.920 62.300 -0.699 0.000 0.963 301 V CB 1.015 32.613 31.823 -0.375 0.000 1.025 301 V HN 0.866 nan 8.190 nan 0.000 0.432 302 F N 0.875 120.741 119.950 -0.139 0.000 2.599 302 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 302 F C -0.137 175.655 175.800 -0.014 0.000 1.076 302 F CA -0.792 57.149 58.000 -0.098 0.000 0.937 302 F CB 2.184 41.072 39.000 -0.188 0.000 1.282 302 F HN 0.451 nan 8.300 nan 0.000 0.460 303 N N 2.261 121.106 118.700 0.241 0.000 2.425 303 N HA 0.527 5.266 4.740 -0.000 0.000 0.268 303 N C -1.298 174.299 175.510 0.146 0.000 0.991 303 N CA -0.364 52.865 53.050 0.298 0.000 0.931 303 N CB 1.445 40.127 38.487 0.326 0.000 1.130 303 N HN 0.478 nan 8.380 nan 0.000 0.493 304 L N 1.734 123.055 121.223 0.164 0.000 2.294 304 L HA 0.751 5.091 4.340 -0.000 0.000 0.283 304 L C 0.821 177.799 176.870 0.180 0.000 1.015 304 L CA -0.560 54.249 54.840 -0.052 0.000 0.831 304 L CB 1.205 43.107 42.059 -0.263 0.000 1.217 304 L HN 0.546 nan 8.230 nan 0.000 0.420 305 G N 0.289 109.210 108.800 0.201 0.000 2.663 305 G HA2 0.389 4.349 3.960 -0.000 0.000 0.299 305 G HA3 0.389 4.349 3.960 -0.000 0.000 0.299 305 G C 0.321 175.320 174.900 0.164 0.000 1.372 305 G CA 0.286 45.418 45.100 0.053 0.000 0.781 305 G HN 0.426 nan 8.290 nan 0.000 0.491 306 T N -3.231 111.357 114.554 0.057 0.000 3.057 306 T HA 0.255 4.605 4.350 -0.000 0.000 0.254 306 T C 1.424 176.117 174.700 -0.013 0.000 1.094 306 T CA 1.351 63.476 62.100 0.043 0.000 1.088 306 T CB 0.079 69.004 68.868 0.095 0.000 0.934 306 T HN 1.498 nan 8.240 nan 0.000 0.497 307 S N -0.017 115.645 115.700 -0.063 0.000 3.018 307 S HA -0.174 4.296 4.470 -0.000 0.000 0.274 307 S C 0.301 174.870 174.600 -0.052 0.000 1.300 307 S CA 1.052 59.208 58.200 -0.073 0.000 1.179 307 S CB -1.396 61.775 63.200 -0.047 0.000 1.427 307 S HN 1.032 nan 8.310 nan 0.000 0.668 308 R N 0.948 121.424 120.500 -0.040 0.000 2.494 308 R HA 0.599 4.939 4.340 -0.000 0.000 0.305 308 R C 0.189 176.422 176.300 -0.113 0.000 0.959 308 R CA 0.150 56.200 56.100 -0.083 0.000 0.864 308 R CB 1.190 31.444 30.300 -0.078 0.000 1.159 308 R HN 0.148 nan 8.270 nan 0.000 0.446 309 G N 2.424 111.102 108.800 -0.203 0.000 2.412 309 G HA2 0.461 4.421 3.960 -0.000 0.000 0.318 309 G HA3 0.461 4.421 3.960 -0.000 0.000 0.318 309 G C -1.582 173.135 174.900 -0.306 0.000 1.146 309 G CA -0.426 44.560 45.100 -0.188 0.000 0.882 309 G HN 0.514 nan 8.290 nan 0.000 0.501 310 Y N 0.176 120.523 120.300 0.079 0.000 2.406 310 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 310 Y C 0.742 176.719 175.900 0.129 0.000 0.975 310 Y CA -0.795 57.386 58.100 0.134 0.000 1.056 310 Y CB 2.290 40.877 38.460 0.211 0.000 1.210 310 Y HN 0.740 nan 8.280 nan 0.000 0.448 311 S N 0.471 116.295 115.700 0.206 0.000 2.600 311 S HA 0.172 4.642 4.470 -0.000 0.000 0.265 311 S C 0.960 175.654 174.600 0.157 0.000 1.325 311 S CA -0.610 57.679 58.200 0.148 0.000 1.002 311 S CB 1.080 64.345 63.200 0.109 0.000 0.921 311 S HN 0.501 nan 8.310 nan 0.000 0.554 312 V N 2.410 122.388 119.914 0.108 0.000 2.392 312 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 312 V C 2.840 178.949 176.094 0.025 0.000 1.059 312 V CA 2.138 64.474 62.300 0.060 0.000 1.051 312 V CB -1.120 30.722 31.823 0.031 0.000 0.658 312 V HN 0.816 nan 8.190 nan 0.000 0.455 313 R N -0.072 120.454 120.500 0.044 0.000 2.092 313 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 313 R C 2.269 178.584 176.300 0.024 0.000 1.119 313 R CA 1.589 57.704 56.100 0.026 0.000 0.970 313 R CB -0.307 30.015 30.300 0.038 0.000 0.864 313 R HN 0.596 nan 8.270 nan 0.000 0.440 314 E N 0.406 120.647 120.200 0.068 0.000 2.106 314 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 314 E C 2.082 178.696 176.600 0.023 0.000 0.984 314 E CA 1.139 57.596 56.400 0.095 0.000 0.806 314 E CB 0.030 29.861 29.700 0.217 0.000 0.750 314 E HN 0.063 nan 8.360 nan 0.000 0.458 315 V N 1.510 121.407 119.914 -0.028 0.000 2.255 315 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 315 V C 2.256 178.244 176.094 -0.178 0.000 1.051 315 V CA 1.786 63.968 62.300 -0.196 0.000 1.018 315 V CB -0.467 31.192 31.823 -0.273 0.000 0.641 315 V HN 0.283 nan 8.190 nan 0.000 0.445 316 I N -0.104 120.389 120.570 -0.128 0.000 2.194 316 I HA -0.278 3.891 4.170 -0.000 0.000 0.246 316 I C 2.646 178.698 176.117 -0.109 0.000 1.093 316 I CA 1.861 63.087 61.300 -0.124 0.000 1.355 316 I CB -0.391 37.552 38.000 -0.095 0.000 1.046 316 I HN 0.338 nan 8.210 nan 0.000 0.413 317 E N 0.745 120.901 120.200 -0.073 0.000 2.110 317 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 317 E C 2.117 178.674 176.600 -0.072 0.000 0.988 317 E CA 1.241 57.608 56.400 -0.056 0.000 0.804 317 E CB -0.205 29.485 29.700 -0.017 0.000 0.745 317 E HN 0.283 nan 8.360 nan 0.000 0.458 318 V N 0.701 120.559 119.914 -0.094 0.000 2.295 318 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 318 V C 2.385 178.395 176.094 -0.141 0.000 1.049 318 V CA 1.816 64.047 62.300 -0.115 0.000 1.024 318 V CB -1.087 30.629 31.823 -0.178 0.000 0.648 318 V HN 0.424 nan 8.190 nan 0.000 0.447 319 A N -0.021 122.692 122.820 -0.179 0.000 1.917 319 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 319 A C 2.361 179.807 177.584 -0.229 0.000 1.182 319 A CA 2.188 54.091 52.037 -0.224 0.000 0.633 319 A CB -0.591 18.265 19.000 -0.240 0.000 0.819 319 A HN 0.521 nan 8.150 nan 0.000 0.448 320 R N -0.863 119.537 120.500 -0.165 0.000 2.096 320 R HA -0.168 4.171 4.340 -0.000 0.000 0.240 320 R C 2.340 178.568 176.300 -0.119 0.000 1.139 320 R CA 1.892 57.913 56.100 -0.132 0.000 0.952 320 R CB -0.279 29.967 30.300 -0.091 0.000 0.854 320 R HN 0.564 nan 8.270 nan 0.000 0.436 321 K N -0.452 119.889 120.400 -0.098 0.000 2.228 321 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 321 K C 1.866 178.425 176.600 -0.068 0.000 1.051 321 K CA 1.140 57.387 56.287 -0.067 0.000 0.960 321 K CB 0.254 32.728 32.500 -0.044 0.000 0.743 321 K HN 0.052 nan 8.250 nan 0.000 0.458 322 T N -0.178 114.312 114.554 -0.106 0.000 2.770 322 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 322 T C 1.807 176.411 174.700 -0.160 0.000 1.039 322 T CA 1.860 63.906 62.100 -0.089 0.000 1.142 322 T CB -0.199 68.609 68.868 -0.101 0.000 0.868 322 T HN 0.492 nan 8.240 nan 0.000 0.435 323 T N -1.186 113.133 114.554 -0.392 0.000 3.014 323 T HA 0.311 4.661 4.350 -0.000 0.000 0.263 323 T C 1.883 176.536 174.700 -0.078 0.000 1.078 323 T CA 0.991 62.757 62.100 -0.558 0.000 1.135 323 T CB -0.358 67.996 68.868 -0.857 0.000 0.895 323 T HN 0.539 nan 8.240 nan 0.000 0.480 324 G N 1.394 110.129 108.800 -0.108 0.000 2.148 324 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 324 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 324 G C -0.031 174.725 174.900 -0.241 0.000 0.981 324 G CA 0.222 45.242 45.100 -0.132 0.000 0.670 324 G HN 0.752 nan 8.290 nan 0.000 0.528 325 H N -0.199 118.772 119.070 -0.166 0.000 2.525 325 H HA 0.306 4.862 4.556 -0.000 0.000 0.340 325 H C -1.232 174.020 175.328 -0.128 0.000 1.168 325 H CA -0.978 54.986 56.048 -0.140 0.000 1.247 325 H CB 2.122 31.775 29.762 -0.182 0.000 1.568 325 H HN 0.101 nan 8.280 nan 0.000 0.536 326 P HA -0.010 nan 4.420 nan 0.000 0.220 326 P C 0.254 177.531 177.300 -0.038 0.000 1.152 326 P CA 0.519 63.603 63.100 -0.026 0.000 0.812 326 P CB 0.836 32.523 31.700 -0.021 0.000 0.792 327 I N 0.791 121.335 120.570 -0.042 0.000 6.400 327 I HA -0.164 4.006 4.170 -0.000 0.000 0.126 327 I C -1.984 174.098 176.117 -0.059 0.000 1.494 327 I CA -0.505 60.751 61.300 -0.073 0.000 2.484 327 I CB -1.520 36.413 38.000 -0.112 0.000 2.837 327 I HN 0.162 nan 8.210 nan 0.000 0.286 328 P HA 0.313 nan 4.420 nan 0.000 0.271 328 P C -0.138 177.137 177.300 -0.042 0.000 1.218 328 P CA -0.040 63.038 63.100 -0.037 0.000 0.780 328 P CB 1.358 33.042 31.700 -0.027 0.000 0.901 329 V N 0.743 120.637 119.914 -0.032 0.000 3.103 329 V HA 0.872 4.991 4.120 -0.000 0.000 0.318 329 V C -0.179 175.909 176.094 -0.011 0.000 1.114 329 V CA -1.220 61.062 62.300 -0.031 0.000 1.020 329 V CB 1.778 33.583 31.823 -0.030 0.000 1.085 329 V HN 0.745 nan 8.190 nan 0.000 0.446 330 R N -0.119 120.380 120.500 -0.001 0.000 2.535 330 R HA 0.535 4.875 4.340 -0.000 0.000 0.274 330 R C -1.085 175.240 176.300 0.042 0.000 1.090 330 R CA -0.701 55.410 56.100 0.020 0.000 0.930 330 R CB 1.580 31.895 30.300 0.025 0.000 1.223 330 R HN 0.687 nan 8.270 nan 0.000 0.441 331 E N 2.042 122.271 120.200 0.047 0.000 2.413 331 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 331 E C -0.196 176.459 176.600 0.093 0.000 1.015 331 E CA -0.153 56.288 56.400 0.069 0.000 0.916 331 E CB 1.051 30.783 29.700 0.052 0.000 0.947 331 E HN 0.570 nan 8.360 nan 0.000 0.440 332 C N 0.885 120.266 119.300 0.135 0.000 3.318 332 C HA 0.630 5.090 4.460 -0.000 0.000 0.329 332 C C 0.714 175.770 174.990 0.110 0.000 1.449 332 C CA -0.735 58.370 59.018 0.144 0.000 1.397 332 C CB 1.581 29.482 27.740 0.269 0.000 1.810 332 C HN 0.859 nan 8.230 nan 0.000 0.449 333 G N 0.492 109.320 108.800 0.047 0.000 2.503 333 G HA2 0.477 4.436 3.960 -0.000 0.000 0.257 333 G HA3 0.477 4.436 3.960 -0.000 0.000 0.257 333 G C -0.364 174.551 174.900 0.024 0.000 1.214 333 G CA -0.358 44.746 45.100 0.006 0.000 0.839 333 G HN 0.750 nan 8.290 nan 0.000 0.559 334 R N -0.031 120.489 120.500 0.033 0.000 2.638 334 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 334 R C 0.863 177.176 176.300 0.022 0.000 1.006 334 R CA 0.080 56.251 56.100 0.119 0.000 1.088 334 R CB 0.572 30.910 30.300 0.065 0.000 0.950 334 R HN 0.591 nan 8.270 nan 0.000 0.419 335 R N 1.452 121.984 120.500 0.052 0.000 2.615 335 R HA -0.010 4.330 4.340 -0.000 0.000 0.270 335 R C -0.304 175.988 176.300 -0.012 0.000 1.081 335 R CA -0.453 55.599 56.100 -0.080 0.000 1.154 335 R CB 0.733 30.999 30.300 -0.057 0.000 1.063 335 R HN 0.450 nan 8.270 nan 0.000 0.519 336 E N 1.864 122.029 120.200 -0.058 0.000 2.037 336 E HA 0.052 4.402 4.350 -0.000 0.000 0.253 336 E C 0.136 176.730 176.600 -0.011 0.000 1.265 336 E CA 1.042 57.422 56.400 -0.034 0.000 0.972 336 E CB 0.415 30.077 29.700 -0.062 0.000 1.054 336 E HN 0.889 nan 8.360 nan 0.000 0.432 337 G N 3.548 112.365 108.800 0.028 0.000 2.186 337 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.130 337 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.130 337 G C -0.605 174.333 174.900 0.064 0.000 1.031 337 G CA -0.704 44.419 45.100 0.039 0.000 0.697 337 G HN 0.377 nan 8.290 nan 0.000 0.494 338 D N 1.234 121.695 120.400 0.101 0.000 2.427 338 D HA 0.499 5.139 4.640 -0.000 0.000 0.226 338 D C -2.023 174.322 176.300 0.076 0.000 1.076 338 D CA -1.187 52.860 54.000 0.078 0.000 0.849 338 D CB 1.711 42.555 40.800 0.074 0.000 1.052 338 D HN 0.082 nan 8.370 nan 0.000 0.515 339 P HA 0.045 nan 4.420 nan 0.000 0.266 339 P C 0.357 177.622 177.300 -0.058 0.000 1.193 339 P CA -0.146 62.988 63.100 0.057 0.000 0.770 339 P CB 0.860 32.603 31.700 0.071 0.000 0.836 340 A N 1.961 124.812 122.820 0.051 0.000 2.066 340 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 340 A C 0.192 177.824 177.584 0.080 0.000 1.157 340 A CA 1.374 53.417 52.037 0.010 0.000 0.670 340 A CB -0.699 18.453 19.000 0.252 0.000 0.804 340 A HN 0.601 nan 8.150 nan 0.000 0.453 341 Y N -1.731 118.557 120.300 -0.020 0.000 2.333 341 Y HA 0.489 5.039 4.550 -0.000 0.000 0.319 341 Y C -1.691 174.242 175.900 0.055 0.000 1.200 341 Y CA -0.973 57.136 58.100 0.015 0.000 1.084 341 Y CB 0.992 39.469 38.460 0.029 0.000 1.268 341 Y HN -0.038 nan 8.280 nan 0.000 0.422 342 L N 7.912 129.018 121.223 -0.196 0.000 2.489 342 L HA 0.533 4.873 4.340 -0.000 0.000 0.257 342 L C -1.338 175.567 176.870 0.058 0.000 1.215 342 L CA -0.602 54.280 54.840 0.069 0.000 0.915 342 L CB 1.258 43.369 42.059 0.087 0.000 1.146 342 L HN 0.380 nan 8.230 nan 0.000 0.494 343 V N 1.021 120.904 119.914 -0.051 0.000 2.667 343 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 343 V C 0.384 176.318 176.094 -0.266 0.000 1.048 343 V CA -0.610 61.588 62.300 -0.171 0.000 0.928 343 V CB 1.993 33.685 31.823 -0.219 0.000 1.004 343 V HN 0.613 nan 8.190 nan 0.000 0.444 344 A N 2.848 125.217 122.820 -0.750 0.000 2.290 344 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 344 A C 0.192 177.575 177.584 -0.335 0.000 1.202 344 A CA -0.274 51.201 52.037 -0.937 0.000 0.837 344 A CB 0.862 18.984 19.000 -1.462 0.000 1.139 344 A HN 1.319 nan 8.150 nan 0.000 0.509 345 A N 2.191 124.899 122.820 -0.186 0.000 2.260 345 A HA 0.530 4.850 4.320 -0.000 0.000 0.312 345 A C 0.857 178.431 177.584 -0.016 0.000 1.321 345 A CA 0.141 52.136 52.037 -0.071 0.000 0.928 345 A CB -0.057 18.919 19.000 -0.040 0.000 1.158 345 A HN 1.699 nan 8.150 nan 0.000 0.542 346 S N 1.305 117.029 115.700 0.041 0.000 2.561 346 S HA 0.068 4.538 4.470 -0.000 0.000 0.245 346 S C 0.265 174.966 174.600 0.168 0.000 1.001 346 S CA -0.047 58.243 58.200 0.152 0.000 1.002 346 S CB -0.180 63.215 63.200 0.326 0.000 0.805 346 S HN 0.687 nan 8.310 nan 0.000 0.458 347 D N 2.453 122.916 120.400 0.104 0.000 2.123 347 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 347 D C 1.728 178.106 176.300 0.130 0.000 0.992 347 D CA 0.946 55.003 54.000 0.095 0.000 0.833 347 D CB 0.030 40.864 40.800 0.058 0.000 0.954 347 D HN 0.306 nan 8.370 nan 0.000 0.455 348 K N 1.077 121.572 120.400 0.157 0.000 1.991 348 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 348 K C 2.240 179.024 176.600 0.306 0.000 1.049 348 K CA 1.106 57.526 56.287 0.222 0.000 0.932 348 K CB -0.667 31.954 32.500 0.201 0.000 0.717 348 K HN 0.065 nan 8.250 nan 0.000 0.441 349 A N 1.519 124.533 122.820 0.324 0.000 1.908 349 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 349 A C 2.277 179.910 177.584 0.081 0.000 1.181 349 A CA 1.705 53.736 52.037 -0.010 0.000 0.627 349 A CB -0.439 18.508 19.000 -0.090 0.000 0.818 349 A HN 0.304 nan 8.150 nan 0.000 0.445 350 R N -0.822 119.806 120.500 0.213 0.000 2.070 350 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 350 R C 2.433 178.792 176.300 0.100 0.000 1.138 350 R CA 1.660 57.862 56.100 0.170 0.000 0.936 350 R CB -0.410 29.960 30.300 0.116 0.000 0.839 350 R HN 0.795 nan 8.270 nan 0.000 0.429 351 E N 0.345 120.604 120.200 0.097 0.000 2.031 351 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 351 E C 1.911 178.563 176.600 0.087 0.000 0.994 351 E CA 1.611 58.061 56.400 0.084 0.000 0.800 351 E CB 0.161 29.914 29.700 0.087 0.000 0.752 351 E HN 0.112 nan 8.360 nan 0.000 0.447 352 V N 0.879 120.853 119.914 0.100 0.000 2.379 352 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 352 V C 2.242 178.347 176.094 0.019 0.000 1.035 352 V CA 1.182 63.542 62.300 0.101 0.000 1.035 352 V CB -0.161 31.774 31.823 0.187 0.000 0.673 352 V HN 0.317 nan 8.190 nan 0.000 0.457 353 L N 0.171 121.316 121.223 -0.131 0.000 2.567 353 L HA 0.355 4.695 4.340 -0.000 0.000 0.225 353 L C 1.474 178.344 176.870 -0.001 0.000 1.119 353 L CA 0.736 55.483 54.840 -0.155 0.000 0.871 353 L CB -0.410 41.386 42.059 -0.438 0.000 1.036 353 L HN 0.544 nan 8.230 nan 0.000 0.459 354 G N 0.402 109.228 108.800 0.043 0.000 2.298 354 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.287 354 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.287 354 G C -0.494 174.479 174.900 0.121 0.000 1.075 354 G CA -0.131 45.012 45.100 0.072 0.000 0.960 354 G HN 0.399 nan 8.290 nan 0.000 0.502 355 W N 1.961 123.214 121.300 -0.078 0.000 2.331 355 W HA 0.634 5.294 4.660 -0.000 0.000 0.306 355 W C 0.524 177.017 176.519 -0.043 0.000 1.162 355 W CA -1.460 55.841 57.345 -0.073 0.000 1.232 355 W CB 0.699 30.093 29.460 -0.111 0.000 1.235 355 W HN 0.331 nan 8.180 nan 0.000 0.479 356 K N 7.575 127.738 120.400 -0.396 0.000 2.527 356 K HA 0.391 4.711 4.320 -0.000 0.000 0.240 356 K C -2.690 173.510 176.600 -0.667 0.000 0.989 356 K CA -1.658 54.341 56.287 -0.481 0.000 0.985 356 K CB 1.356 33.720 32.500 -0.227 0.000 1.221 356 K HN 0.215 nan 8.250 nan 0.000 0.458 357 P HA 0.109 nan 4.420 nan 0.000 0.276 357 P C -0.211 176.886 177.300 -0.338 0.000 1.253 357 P CA -0.309 62.374 63.100 -0.694 0.000 0.766 357 P CB 1.277 32.499 31.700 -0.797 0.000 0.845 358 K N 2.125 122.393 120.400 -0.220 0.000 2.155 358 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 358 K C 0.268 176.680 176.600 -0.314 0.000 1.052 358 K CA 1.125 57.250 56.287 -0.269 0.000 0.948 358 K CB -0.178 32.134 32.500 -0.314 0.000 0.728 358 K HN 0.475 nan 8.250 nan 0.000 0.448 359 Y N 1.408 121.624 120.300 -0.140 0.000 2.316 359 Y HA -0.024 4.526 4.550 -0.000 0.000 0.331 359 Y C 0.779 176.657 175.900 -0.036 0.000 1.083 359 Y CA -0.372 57.684 58.100 -0.073 0.000 1.206 359 Y CB 0.960 39.400 38.460 -0.032 0.000 1.195 359 Y HN 0.166 nan 8.280 nan 0.000 0.497 360 D N -1.524 118.943 120.400 0.111 0.000 3.050 360 D HA 0.007 4.647 4.640 -0.000 0.000 0.281 360 D C 0.578 176.975 176.300 0.162 0.000 1.246 360 D CA 0.278 54.334 54.000 0.093 0.000 1.073 360 D CB -0.859 39.951 40.800 0.017 0.000 1.382 360 D HN 0.407 nan 8.370 nan 0.000 0.433 361 T N -0.536 114.107 114.554 0.148 0.000 2.900 361 T HA 0.149 4.498 4.350 -0.000 0.000 0.307 361 T C 1.036 175.826 174.700 0.150 0.000 1.065 361 T CA -0.564 61.648 62.100 0.186 0.000 1.105 361 T CB 1.077 70.021 68.868 0.127 0.000 0.979 361 T HN 0.086 nan 8.240 nan 0.000 0.544 362 L N 1.115 122.359 121.223 0.035 0.000 2.313 362 L HA 0.213 4.553 4.340 -0.000 0.000 0.214 362 L C 2.253 179.063 176.870 -0.100 0.000 1.119 362 L CA 1.389 56.115 54.840 -0.189 0.000 0.809 362 L CB -0.958 40.632 42.059 -0.782 0.000 0.933 362 L HN 0.792 nan 8.230 nan 0.000 0.449 363 E N 0.450 120.634 120.200 -0.027 0.000 2.033 363 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 363 E C 2.301 178.939 176.600 0.063 0.000 1.011 363 E CA 1.890 58.294 56.400 0.008 0.000 0.815 363 E CB -0.749 28.971 29.700 0.035 0.000 0.755 363 E HN 0.563 nan 8.360 nan 0.000 0.451 364 A N 0.571 123.464 122.820 0.121 0.000 1.892 364 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 364 A C 2.345 180.085 177.584 0.260 0.000 1.188 364 A CA 1.885 54.054 52.037 0.220 0.000 0.631 364 A CB -0.930 18.237 19.000 0.279 0.000 0.822 364 A HN 0.251 nan 8.150 nan 0.000 0.447 365 I N -1.678 119.011 120.570 0.198 0.000 2.179 365 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 365 I C 2.645 178.772 176.117 0.016 0.000 1.088 365 I CA 1.956 63.294 61.300 0.062 0.000 1.357 365 I CB -0.327 37.677 38.000 0.007 0.000 1.051 365 I HN 0.394 nan 8.210 nan 0.000 0.409 366 M N 1.075 120.670 119.600 -0.009 0.000 2.106 366 M HA -0.266 4.214 4.480 -0.000 0.000 0.259 366 M C 2.081 178.445 176.300 0.107 0.000 1.068 366 M CA 1.910 57.206 55.300 -0.008 0.000 1.100 366 M CB -0.434 32.124 32.600 -0.071 0.000 1.351 366 M HN 0.107 nan 8.290 nan 0.000 0.404 367 E N -0.403 119.878 120.200 0.134 0.000 2.070 367 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 367 E C 1.925 178.655 176.600 0.217 0.000 1.004 367 E CA 2.571 59.091 56.400 0.200 0.000 0.805 367 E CB -0.765 29.040 29.700 0.175 0.000 0.744 367 E HN 0.723 nan 8.360 nan 0.000 0.451 368 T N -2.346 112.321 114.554 0.187 0.000 2.746 368 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 368 T C 2.234 177.048 174.700 0.190 0.000 1.039 368 T CA 1.660 63.874 62.100 0.190 0.000 1.142 368 T CB -0.693 68.301 68.868 0.209 0.000 0.866 368 T HN 0.049 nan 8.240 nan 0.000 0.444 369 S N 0.032 115.817 115.700 0.142 0.000 2.370 369 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 369 S C 1.492 176.280 174.600 0.314 0.000 1.033 369 S CA 1.307 59.612 58.200 0.175 0.000 1.011 369 S CB -0.705 62.543 63.200 0.081 0.000 0.852 369 S HN 0.719 nan 8.310 nan 0.000 0.457 370 W N 2.362 123.709 121.300 0.078 0.000 2.379 370 W HA -0.174 4.486 4.660 -0.000 0.000 0.307 370 W C 2.215 178.794 176.519 0.100 0.000 1.200 370 W CA 1.553 58.936 57.345 0.063 0.000 1.297 370 W CB -0.259 29.218 29.460 0.029 0.000 1.140 370 W HN 0.198 nan 8.180 nan 0.000 0.507 371 K N 0.934 121.338 120.400 0.006 0.000 2.059 371 K HA -0.312 4.007 4.320 -0.000 0.000 0.212 371 K C 1.927 178.530 176.600 0.005 0.000 1.050 371 K CA 2.327 58.569 56.287 -0.075 0.000 0.927 371 K CB -1.602 30.948 32.500 0.083 0.000 0.714 371 K HN 0.206 nan 8.250 nan 0.000 0.447 372 F N 1.249 121.216 119.950 0.029 0.000 2.031 372 F HA -0.178 4.349 4.527 -0.000 0.000 0.295 372 F C 2.423 178.285 175.800 0.103 0.000 1.133 372 F CA 2.282 60.336 58.000 0.090 0.000 1.188 372 F CB -1.054 37.984 39.000 0.063 0.000 0.974 372 F HN 0.219 nan 8.300 nan 0.000 0.473 373 Q N 1.089 120.824 119.800 -0.109 0.000 2.096 373 Q HA -0.240 4.099 4.340 -0.000 0.000 0.204 373 Q C 2.347 178.169 176.000 -0.297 0.000 0.982 373 Q CA 2.498 58.200 55.803 -0.169 0.000 0.850 373 Q CB -0.563 28.276 28.738 0.168 0.000 0.901 373 Q HN 0.623 nan 8.270 nan 0.000 0.422 374 R N -0.631 119.496 120.500 -0.622 0.000 2.237 374 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 374 R C 1.155 177.184 176.300 -0.452 0.000 1.080 374 R CA 1.641 57.253 56.100 -0.814 0.000 0.995 374 R CB -0.477 28.846 30.300 -1.627 0.000 0.875 374 R HN 0.331 nan 8.270 nan 0.000 0.462 375 T N -3.357 110.976 114.554 -0.369 0.000 3.069 375 T HA 0.136 4.485 4.350 -0.000 0.000 0.252 375 T C -0.283 174.057 174.700 -0.599 0.000 1.053 375 T CA -0.303 61.572 62.100 -0.377 0.000 0.964 375 T CB 0.007 68.697 68.868 -0.297 0.000 1.005 375 T HN 0.347 nan 8.240 nan 0.000 0.532 376 H N 1.360 120.190 119.070 -0.399 0.000 2.448 376 H HA 0.371 4.926 4.556 -0.000 0.000 0.237 376 H C -2.335 172.856 175.328 -0.228 0.000 1.391 376 H CA -1.731 54.072 56.048 -0.408 0.000 1.477 376 H CB 1.474 30.773 29.762 -0.772 0.000 1.520 376 H HN 0.092 nan 8.280 nan 0.000 0.502 377 P HA -0.062 nan 4.420 nan 0.000 0.225 377 P C 0.390 177.744 177.300 0.091 0.000 1.156 377 P CA 0.910 64.055 63.100 0.074 0.000 0.787 377 P CB 0.518 32.225 31.700 0.012 0.000 0.802 378 N N -1.102 117.536 118.700 -0.103 0.000 2.200 378 N HA 0.223 4.963 4.740 -0.000 0.000 0.224 378 N C 0.990 176.214 175.510 -0.477 0.000 1.179 378 N CA 0.716 53.663 53.050 -0.173 0.000 0.877 378 N CB 1.199 39.627 38.487 -0.099 0.000 1.072 378 N HN 0.099 nan 8.380 nan 0.000 0.519 379 G N 1.444 109.632 108.800 -1.019 0.000 2.568 379 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 379 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 379 G C -0.004 174.643 174.900 -0.422 0.000 1.321 379 G CA -0.267 44.169 45.100 -1.107 0.000 0.893 379 G HN 0.210 nan 8.290 nan 0.000 0.569 380 Y N 1.497 121.737 120.300 -0.099 0.000 2.583 380 Y HA 0.470 5.020 4.550 -0.000 0.000 0.293 380 Y C 2.373 178.286 175.900 0.021 0.000 1.157 380 Y CA 1.056 59.185 58.100 0.048 0.000 1.315 380 Y CB -0.739 37.775 38.460 0.089 0.000 1.021 380 Y HN 0.872 nan 8.280 nan 0.000 0.536 381 A N 0.000 122.863 122.820 0.072 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.055 52.037 0.030 0.000 0.836 381 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486