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 1w5n_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVALCPFTTH GQCGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSXXXXXX XNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRRG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.498 175.510 -0.020 0.000 1.280 7 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 7 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 8 R N 1.040 121.540 120.500 0.001 0.000 2.389 8 R HA 0.673 5.013 4.340 -0.000 0.000 0.295 8 R C -0.051 176.273 176.300 0.041 0.000 1.075 8 R CA 0.062 56.174 56.100 0.019 0.000 1.005 8 R CB 0.937 31.254 30.300 0.028 0.000 0.987 8 R HN 0.198 nan 8.270 nan 0.000 0.452 9 A N 3.013 125.873 122.820 0.067 0.000 2.488 9 A HA 0.243 4.563 4.320 -0.000 0.000 0.298 9 A C -1.532 176.170 177.584 0.197 0.000 1.044 9 A CA -0.761 51.344 52.037 0.114 0.000 0.693 9 A CB 0.900 19.945 19.000 0.075 0.000 1.272 9 A HN 0.737 nan 8.150 nan 0.000 0.402 10 Y N 4.385 124.735 120.300 0.083 0.000 2.497 10 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 10 Y C -1.120 174.855 175.900 0.125 0.000 1.199 10 Y CA -0.571 57.579 58.100 0.083 0.000 1.425 10 Y CB 0.999 39.484 38.460 0.042 0.000 1.291 10 Y HN 0.525 nan 8.280 nan 0.000 0.562 11 P HA 0.008 nan 4.420 nan 0.000 0.261 11 P C 0.438 177.538 177.300 -0.334 0.000 1.268 11 P CA 0.596 63.180 63.100 -0.860 0.000 0.833 11 P CB 0.103 31.162 31.700 -1.069 0.000 1.231 12 Y N 1.223 121.418 120.300 -0.176 0.000 2.145 12 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 12 Y C 1.256 177.126 175.900 -0.051 0.000 1.145 12 Y CA 1.296 59.341 58.100 -0.091 0.000 1.148 12 Y CB -1.105 37.322 38.460 -0.055 0.000 0.981 12 Y HN -0.117 nan 8.280 nan 0.000 0.507 13 T N 2.437 117.082 114.554 0.153 0.000 2.749 13 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 13 T C -0.302 174.468 174.700 0.117 0.000 0.970 13 T CA -0.645 61.520 62.100 0.107 0.000 0.980 13 T CB 0.624 69.553 68.868 0.102 0.000 0.924 13 T HN 0.040 nan 8.240 nan 0.000 0.456 14 R N 3.170 123.722 120.500 0.086 0.000 2.422 14 R HA 0.341 4.681 4.340 -0.000 0.000 0.307 14 R C 0.813 177.151 176.300 0.063 0.000 1.004 14 R CA -0.489 55.678 56.100 0.112 0.000 0.882 14 R CB 1.050 31.399 30.300 0.082 0.000 1.164 14 R HN 0.571 nan 8.270 nan 0.000 0.489 15 L N 2.005 123.263 121.223 0.058 0.000 2.456 15 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 15 L C 1.934 178.808 176.870 0.007 0.000 1.148 15 L CA 1.090 55.944 54.840 0.024 0.000 0.825 15 L CB -0.224 41.845 42.059 0.017 0.000 0.937 15 L HN 0.437 nan 8.230 nan 0.000 0.450 16 R N -0.015 120.494 120.500 0.016 0.000 2.189 16 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 16 R C 2.290 178.584 176.300 -0.010 0.000 1.092 16 R CA 0.660 56.761 56.100 0.001 0.000 0.989 16 R CB -0.159 30.148 30.300 0.011 0.000 0.876 16 R HN 0.406 nan 8.270 nan 0.000 0.457 17 R N 0.460 120.957 120.500 -0.005 0.000 2.073 17 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 17 R C 1.661 177.930 176.300 -0.052 0.000 1.134 17 R CA 1.239 57.330 56.100 -0.016 0.000 0.952 17 R CB -0.308 29.989 30.300 -0.005 0.000 0.850 17 R HN 0.222 nan 8.270 nan 0.000 0.433 18 N N 0.871 119.532 118.700 -0.064 0.000 2.381 18 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 18 N C 1.410 176.835 175.510 -0.141 0.000 1.025 18 N CA 0.923 53.902 53.050 -0.118 0.000 0.888 18 N CB -0.084 38.346 38.487 -0.095 0.000 0.965 18 N HN 0.268 nan 8.380 nan 0.000 0.438 19 R N 0.331 120.777 120.500 -0.090 0.000 2.307 19 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 19 R C 1.804 178.058 176.300 -0.077 0.000 1.000 19 R CA 0.168 56.220 56.100 -0.081 0.000 1.023 19 R CB 0.060 30.331 30.300 -0.049 0.000 0.908 19 R HN 0.047 nan 8.270 nan 0.000 0.473 20 R N 1.287 121.740 120.500 -0.078 0.000 2.092 20 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 20 R C -0.241 176.037 176.300 -0.037 0.000 1.119 20 R CA 1.368 57.443 56.100 -0.041 0.000 0.970 20 R CB 0.185 30.474 30.300 -0.018 0.000 0.864 20 R HN 0.051 nan 8.270 nan 0.000 0.440 21 D N -1.209 119.132 120.400 -0.097 0.000 2.671 21 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 21 D C -0.420 175.807 176.300 -0.121 0.000 1.114 21 D CA -0.424 53.550 54.000 -0.044 0.000 0.858 21 D CB 1.756 42.617 40.800 0.101 0.000 1.544 21 D HN -0.064 nan 8.370 nan 0.000 0.471 22 D N 0.783 121.177 120.400 -0.011 0.000 2.133 22 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 22 D C 1.922 178.204 176.300 -0.029 0.000 0.997 22 D CA 1.539 55.532 54.000 -0.012 0.000 0.840 22 D CB -0.072 40.754 40.800 0.043 0.000 0.947 22 D HN 0.483 nan 8.370 nan 0.000 0.452 23 F N 0.758 120.707 119.950 -0.000 0.000 2.134 23 F HA -0.128 4.399 4.527 0.000 0.000 0.299 23 F C 2.378 178.178 175.800 0.000 0.000 1.097 23 F CA 1.748 59.748 58.000 -0.000 0.000 1.264 23 F CB -1.232 37.768 39.000 0.000 0.000 1.001 23 F HN 0.018 nan 8.300 nan 0.000 0.479 24 S N 0.694 115.586 115.700 -1.348 0.000 2.387 24 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 24 S C 2.012 176.388 174.600 -0.374 0.000 1.026 24 S CA 0.706 58.339 58.200 -0.946 0.000 0.972 24 S CB -0.758 61.827 63.200 -1.025 0.000 0.814 24 S HN 0.520 nan 8.310 nan 0.000 0.477 25 R N 1.299 121.628 120.500 -0.284 0.000 2.091 25 R HA 0.042 4.382 4.340 -0.000 0.000 0.238 25 R C 2.784 179.024 176.300 -0.100 0.000 1.136 25 R CA 1.607 57.617 56.100 -0.150 0.000 0.959 25 R CB -0.305 29.931 30.300 -0.107 0.000 0.856 25 R HN 0.456 nan 8.270 nan 0.000 0.437 26 R N 0.526 120.979 120.500 -0.079 0.000 2.081 26 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 26 R C 2.396 178.685 176.300 -0.019 0.000 1.131 26 R CA 1.134 57.218 56.100 -0.026 0.000 0.960 26 R CB -0.404 29.905 30.300 0.015 0.000 0.856 26 R HN 0.191 nan 8.270 nan 0.000 0.436 27 L N 0.542 121.750 121.223 -0.026 0.000 2.042 27 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 27 L C 2.278 179.137 176.870 -0.019 0.000 1.076 27 L CA 1.219 56.059 54.840 -0.000 0.000 0.749 27 L CB -0.385 41.686 42.059 0.020 0.000 0.893 27 L HN 0.199 nan 8.230 nan 0.000 0.432 28 V N -3.023 116.862 119.914 -0.047 0.000 3.650 28 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 28 V C 1.298 177.373 176.094 -0.032 0.000 1.281 28 V CA -0.314 61.963 62.300 -0.038 0.000 1.120 28 V CB -0.582 31.211 31.823 -0.050 0.000 0.856 28 V HN 0.258 nan 8.190 nan 0.000 0.443 29 R N 1.532 122.013 120.500 -0.032 0.000 2.486 29 R HA -0.013 4.327 4.340 -0.000 0.000 0.303 29 R C 1.010 177.299 176.300 -0.019 0.000 0.958 29 R CA 0.690 56.773 56.100 -0.027 0.000 1.077 29 R CB 0.262 30.548 30.300 -0.024 0.000 0.921 29 R HN 0.600 nan 8.270 nan 0.000 0.406 30 E N 2.483 122.671 120.200 -0.020 0.000 2.299 30 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 30 E C -0.161 176.431 176.600 -0.014 0.000 0.998 30 E CA 0.541 56.932 56.400 -0.016 0.000 0.851 30 E CB 0.234 29.924 29.700 -0.017 0.000 0.795 30 E HN 0.559 nan 8.360 nan 0.000 0.492 31 N N 0.030 118.720 118.700 -0.015 0.000 2.331 31 N HA 0.287 5.027 4.740 -0.000 0.000 0.280 31 N C -1.378 174.124 175.510 -0.013 0.000 1.155 31 N CA -0.392 52.650 53.050 -0.014 0.000 0.822 31 N CB 3.012 41.490 38.487 -0.015 0.000 1.619 31 N HN -0.121 nan 8.380 nan 0.000 0.476 32 V N -0.883 119.025 119.914 -0.010 0.000 2.733 32 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 32 V C -0.704 175.387 176.094 -0.005 0.000 1.084 32 V CA -1.000 61.295 62.300 -0.008 0.000 0.905 32 V CB 1.766 33.586 31.823 -0.005 0.000 1.010 32 V HN 0.533 nan 8.190 nan 0.000 0.424 33 L N 4.775 125.996 121.223 -0.003 0.000 2.380 33 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 33 L C 0.599 177.470 176.870 0.002 0.000 1.138 33 L CA 1.408 56.249 54.840 0.002 0.000 0.832 33 L CB 1.395 43.458 42.059 0.007 0.000 1.124 33 L HN 1.257 nan 8.230 nan 0.000 0.454 34 T N 0.967 115.522 114.554 0.002 0.000 2.887 34 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 34 T C 0.668 175.370 174.700 0.004 0.000 1.087 34 T CA -0.097 62.005 62.100 0.003 0.000 1.009 34 T CB 1.117 69.986 68.868 0.002 0.000 1.203 34 T HN 0.384 nan 8.240 nan 0.000 0.518 35 V N 0.806 120.724 119.914 0.006 0.000 2.759 35 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 35 V C 1.626 177.719 176.094 -0.001 0.000 1.080 35 V CA 2.053 64.356 62.300 0.005 0.000 1.101 35 V CB -1.021 30.808 31.823 0.011 0.000 0.698 35 V HN 0.884 nan 8.190 nan 0.000 0.477 36 D N 0.308 120.708 120.400 0.001 0.000 2.351 36 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 36 D C 1.414 177.713 176.300 -0.002 0.000 0.968 36 D CA 1.044 55.045 54.000 0.002 0.000 0.899 36 D CB -0.122 40.680 40.800 0.003 0.000 0.907 36 D HN 0.553 nan 8.370 nan 0.000 0.514 37 D N -0.346 120.048 120.400 -0.010 0.000 2.349 37 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 37 D C 0.486 176.771 176.300 -0.024 0.000 1.063 37 D CA 0.058 54.044 54.000 -0.024 0.000 0.847 37 D CB 0.903 41.689 40.800 -0.023 0.000 0.933 37 D HN 0.214 nan 8.370 nan 0.000 0.513 38 L N 1.147 122.354 121.223 -0.026 0.000 2.307 38 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 38 L C -0.184 176.632 176.870 -0.091 0.000 1.023 38 L CA -0.547 54.260 54.840 -0.054 0.000 0.810 38 L CB 2.114 44.147 42.059 -0.043 0.000 1.231 38 L HN -0.324 nan 8.230 nan 0.000 0.423 39 I N 3.947 124.429 120.570 -0.146 0.000 2.466 39 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 39 I C -0.829 175.101 176.117 -0.312 0.000 1.026 39 I CA -0.640 60.536 61.300 -0.208 0.000 1.078 39 I CB 2.425 40.297 38.000 -0.214 0.000 1.249 39 I HN 0.359 nan 8.210 nan 0.000 0.429 40 L N 9.906 130.913 121.223 -0.360 0.000 2.255 40 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 40 L C -2.478 174.106 176.870 -0.477 0.000 1.046 40 L CA -1.643 52.909 54.840 -0.480 0.000 0.816 40 L CB 0.559 42.217 42.059 -0.668 0.000 1.197 40 L HN 0.241 nan 8.230 nan 0.000 0.427 41 P HA 0.269 nan 4.420 nan 0.000 0.280 41 P C -1.333 175.775 177.300 -0.321 0.000 1.244 41 P CA -0.201 62.690 63.100 -0.349 0.000 0.784 41 P CB 1.316 32.744 31.700 -0.454 0.000 0.913 42 V N 3.945 123.727 119.914 -0.220 0.000 2.638 42 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 42 V C -0.489 175.514 176.094 -0.153 0.000 1.052 42 V CA -0.500 61.688 62.300 -0.187 0.000 0.885 42 V CB 1.376 33.154 31.823 -0.074 0.000 0.999 42 V HN 0.296 nan 8.190 nan 0.000 0.424 43 F N 3.371 123.420 119.950 0.165 0.000 2.411 43 F HA 0.554 5.081 4.527 0.000 0.000 0.355 43 F C 0.256 176.106 175.800 0.082 0.000 1.117 43 F CA -0.583 57.481 58.000 0.106 0.000 1.139 43 F CB 1.385 40.388 39.000 0.005 0.000 1.120 43 F HN 0.167 nan 8.300 nan 0.000 0.493 44 V N 5.560 125.615 119.914 0.236 0.000 2.384 44 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 44 V C 0.049 176.211 176.094 0.114 0.000 1.020 44 V CA -0.847 61.542 62.300 0.148 0.000 0.850 44 V CB 1.442 33.328 31.823 0.105 0.000 0.987 44 V HN 0.562 nan 8.190 nan 0.000 0.436 45 L N 2.736 124.013 121.223 0.089 0.000 2.375 45 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 45 L C 0.293 177.192 176.870 0.049 0.000 1.058 45 L CA -0.541 54.334 54.840 0.057 0.000 0.803 45 L CB 1.375 43.461 42.059 0.044 0.000 1.212 45 L HN 0.561 nan 8.230 nan 0.000 0.451 46 D N 0.041 120.463 120.400 0.037 0.000 2.398 46 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 46 D C 0.348 176.663 176.300 0.025 0.000 1.227 46 D CA 1.112 55.131 54.000 0.032 0.000 0.980 46 D CB 1.345 42.161 40.800 0.026 0.000 1.106 46 D HN 0.716 nan 8.370 nan 0.000 0.493 47 G N -1.054 107.758 108.800 0.021 0.000 2.627 47 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 47 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 47 G C -1.258 173.652 174.900 0.017 0.000 1.331 47 G CA -0.219 44.890 45.100 0.016 0.000 0.891 47 G HN 0.760 nan 8.290 nan 0.000 0.539 48 V N 0.541 120.463 119.914 0.014 0.000 2.760 48 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 48 V C 0.573 176.674 176.094 0.011 0.000 1.077 48 V CA -0.078 62.229 62.300 0.012 0.000 0.910 48 V CB 1.747 33.575 31.823 0.008 0.000 1.008 48 V HN 1.329 nan 8.190 nan 0.000 0.424 49 N N 2.589 121.296 118.700 0.012 0.000 2.740 49 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 49 N C -0.356 175.162 175.510 0.013 0.000 1.062 49 N CA 0.686 53.742 53.050 0.011 0.000 0.704 49 N CB -0.137 38.354 38.487 0.007 0.000 0.968 49 N HN 0.741 nan 8.380 nan 0.000 0.547 50 Q N 0.607 120.418 119.800 0.019 0.000 2.316 50 Q HA 0.490 4.830 4.340 -0.000 0.000 0.264 50 Q C 0.060 176.077 176.000 0.028 0.000 0.987 50 Q CA -0.112 55.703 55.803 0.020 0.000 0.852 50 Q CB 1.947 30.697 28.738 0.019 0.000 1.287 50 Q HN 0.205 nan 8.270 nan 0.000 0.448 51 R N 1.450 121.964 120.500 0.024 0.000 2.515 51 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 51 R C -0.814 175.500 176.300 0.023 0.000 1.046 51 R CA -0.407 55.713 56.100 0.033 0.000 0.914 51 R CB 2.068 32.389 30.300 0.034 0.000 1.191 51 R HN 0.508 nan 8.270 nan 0.000 0.435 52 E N 1.328 121.541 120.200 0.022 0.000 2.256 52 E HA 0.311 4.661 4.350 -0.000 0.000 0.268 52 E C -0.873 175.726 176.600 -0.002 0.000 0.877 52 E CA -0.618 55.782 56.400 0.001 0.000 0.757 52 E CB 2.503 32.193 29.700 -0.018 0.000 1.183 52 E HN 0.364 nan 8.360 nan 0.000 0.418 53 S N 2.061 117.757 115.700 -0.007 0.000 2.601 53 S HA 0.372 4.842 4.470 -0.000 0.000 0.271 53 S C 0.136 174.710 174.600 -0.042 0.000 1.305 53 S CA -0.420 57.775 58.200 -0.009 0.000 1.022 53 S CB 0.439 63.641 63.200 0.002 0.000 0.940 53 S HN 0.341 nan 8.310 nan 0.000 0.525 54 I N 3.628 124.165 120.570 -0.055 0.000 2.354 54 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 54 I C -1.808 174.272 176.117 -0.061 0.000 1.007 54 I CA -2.153 59.086 61.300 -0.101 0.000 1.167 54 I CB 1.736 39.629 38.000 -0.179 0.000 1.320 54 I HN 0.434 nan 8.210 nan 0.000 0.458 55 P HA -0.154 nan 4.420 nan 0.000 0.218 55 P C 1.304 178.592 177.300 -0.020 0.000 1.148 55 P CA 1.093 64.175 63.100 -0.031 0.000 0.822 55 P CB 0.144 31.824 31.700 -0.033 0.000 0.784 56 S N -2.441 113.239 115.700 -0.034 0.000 2.603 56 S HA 0.123 4.593 4.470 -0.000 0.000 0.220 56 S C 0.914 175.525 174.600 0.018 0.000 0.967 56 S CA 0.273 58.466 58.200 -0.012 0.000 0.920 56 S CB -0.751 62.435 63.200 -0.023 0.000 0.773 56 S HN 0.058 nan 8.310 nan 0.000 0.529 57 M N 1.934 121.541 119.600 0.011 0.000 2.353 57 M HA 0.383 4.863 4.480 -0.000 0.000 0.218 57 M C -3.109 173.285 176.300 0.157 0.000 1.044 57 M CA -1.785 53.571 55.300 0.092 0.000 0.615 57 M CB 1.754 34.291 32.600 -0.104 0.000 1.531 57 M HN -0.160 nan 8.290 nan 0.000 0.378 58 P HA 0.104 nan 4.420 nan 0.000 0.264 58 P C 1.016 178.442 177.300 0.210 0.000 1.193 58 P CA 1.260 64.440 63.100 0.134 0.000 0.763 58 P CB 0.634 32.379 31.700 0.076 0.000 0.810 59 G N 1.232 110.120 108.800 0.146 0.000 2.176 59 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 59 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 59 G C -0.033 174.954 174.900 0.143 0.000 0.979 59 G CA -0.081 45.117 45.100 0.163 0.000 0.641 59 G HN 0.528 nan 8.290 nan 0.000 0.530 60 V N 0.615 120.581 119.914 0.087 0.000 2.483 60 V HA 0.676 4.796 4.120 -0.000 0.000 0.295 60 V C 0.136 176.271 176.094 0.070 0.000 1.035 60 V CA -0.674 61.652 62.300 0.044 0.000 0.896 60 V CB 1.788 33.553 31.823 -0.098 0.000 0.986 60 V HN 0.361 nan 8.190 nan 0.000 0.447 61 E N 2.876 123.149 120.200 0.121 0.000 2.256 61 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 61 E C -0.964 175.737 176.600 0.168 0.000 0.892 61 E CA -1.011 55.455 56.400 0.110 0.000 0.775 61 E CB 2.515 32.281 29.700 0.109 0.000 1.207 61 E HN 0.550 nan 8.360 nan 0.000 0.420 62 R N 1.817 122.388 120.500 0.118 0.000 2.357 62 R HA 0.467 4.807 4.340 -0.000 0.000 0.296 62 R C -0.485 175.887 176.300 0.120 0.000 1.052 62 R CA -0.258 55.931 56.100 0.149 0.000 0.988 62 R CB 0.529 30.861 30.300 0.053 0.000 1.025 62 R HN 0.285 nan 8.270 nan 0.000 0.469 63 L N 1.564 122.872 121.223 0.142 0.000 2.386 63 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 63 L C 0.293 177.219 176.870 0.093 0.000 0.993 63 L CA -0.947 53.960 54.840 0.112 0.000 0.819 63 L CB 2.189 44.331 42.059 0.137 0.000 1.294 63 L HN 0.745 nan 8.230 nan 0.000 0.414 64 S N 1.335 117.074 115.700 0.065 0.000 2.596 64 S HA 0.314 4.784 4.470 -0.000 0.000 0.260 64 S C 1.197 175.831 174.600 0.058 0.000 1.336 64 S CA -0.592 57.641 58.200 0.055 0.000 0.993 64 S CB 0.985 64.207 63.200 0.037 0.000 0.923 64 S HN 0.540 nan 8.310 nan 0.000 0.567 65 I N 1.462 122.063 120.570 0.052 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.437 178.582 176.117 0.046 0.000 1.100 65 I CA 1.733 63.066 61.300 0.054 0.000 1.374 65 I CB -0.622 37.405 38.000 0.045 0.000 1.057 65 I HN 0.827 nan 8.210 nan 0.000 0.413 66 D N 0.574 120.993 120.400 0.031 0.000 2.144 66 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 66 D C 1.833 178.142 176.300 0.016 0.000 0.984 66 D CA 1.225 55.237 54.000 0.020 0.000 0.834 66 D CB -0.477 40.329 40.800 0.011 0.000 0.955 66 D HN 0.370 nan 8.370 nan 0.000 0.465 67 Q N 0.028 119.839 119.800 0.019 0.000 2.123 67 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 67 Q C 2.473 178.469 176.000 -0.007 0.000 0.966 67 Q CA 0.241 56.048 55.803 0.007 0.000 0.845 67 Q CB -0.571 28.179 28.738 0.021 0.000 0.907 67 Q HN 0.310 nan 8.270 nan 0.000 0.439 68 L N 0.810 122.056 121.223 0.037 0.000 2.012 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 68 L C 2.140 179.010 176.870 -0.000 0.000 1.073 68 L CA 1.503 56.377 54.840 0.055 0.000 0.748 68 L CB -0.710 41.428 42.059 0.132 0.000 0.891 68 L HN 0.142 nan 8.230 nan 0.000 0.431 69 L N -1.210 120.051 121.223 0.064 0.000 2.079 69 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 69 L C 2.480 179.404 176.870 0.089 0.000 1.081 69 L CA 1.505 56.434 54.840 0.150 0.000 0.752 69 L CB -0.547 41.574 42.059 0.103 0.000 0.896 69 L HN 0.289 nan 8.230 nan 0.000 0.433 70 I N -0.583 119.974 120.570 -0.022 0.000 2.142 70 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 70 I C 2.617 178.596 176.117 -0.229 0.000 1.078 70 I CA 1.131 62.388 61.300 -0.072 0.000 1.343 70 I CB -0.314 37.649 38.000 -0.062 0.000 1.046 70 I HN 0.235 nan 8.210 nan 0.000 0.405 71 E N 0.939 120.900 120.200 -0.400 0.000 2.153 71 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 71 E C 2.285 178.068 176.600 -1.361 0.000 0.988 71 E CA 1.361 57.270 56.400 -0.819 0.000 0.811 71 E CB -0.370 28.800 29.700 -0.885 0.000 0.746 71 E HN 0.511 nan 8.360 nan 0.000 0.466 72 A N 1.425 123.615 122.820 -1.051 0.000 2.070 72 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 72 A C 1.973 179.111 177.584 -0.744 0.000 1.159 72 A CA 1.346 52.883 52.037 -0.834 0.000 0.656 72 A CB -0.422 18.287 19.000 -0.485 0.000 0.800 72 A HN 0.248 nan 8.150 nan 0.000 0.453 73 E N -0.146 119.806 120.200 -0.414 0.000 2.077 73 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 73 E C 1.912 178.393 176.600 -0.199 0.000 0.989 73 E CA 1.426 57.725 56.400 -0.169 0.000 0.800 73 E CB -0.191 29.528 29.700 0.032 0.000 0.746 73 E HN 0.752 nan 8.360 nan 0.000 0.452 74 E N -0.019 120.012 120.200 -0.281 0.000 2.072 74 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 74 E C 1.909 178.487 176.600 -0.037 0.000 0.985 74 E CA 0.759 57.058 56.400 -0.168 0.000 0.801 74 E CB -0.067 29.523 29.700 -0.184 0.000 0.750 74 E HN 0.368 nan 8.360 nan 0.000 0.452 75 W N 0.514 121.743 121.300 -0.119 0.000 2.355 75 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 75 W C 2.204 178.638 176.519 -0.142 0.000 1.206 75 W CA 0.437 57.707 57.345 -0.126 0.000 1.284 75 W CB -1.239 28.129 29.460 -0.153 0.000 1.145 75 W HN -0.039 nan 8.180 nan 0.000 0.502 76 V N 1.033 120.934 119.914 -0.020 0.000 2.343 76 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 76 V C 2.580 178.671 176.094 -0.004 0.000 1.051 76 V CA 2.265 64.525 62.300 -0.068 0.000 1.036 76 V CB -1.619 30.086 31.823 -0.197 0.000 0.654 76 V HN 0.140 nan 8.190 nan 0.000 0.451 77 A N -0.420 122.398 122.820 -0.003 0.000 1.972 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 77 A C 2.144 179.748 177.584 0.033 0.000 1.169 77 A CA 1.625 53.674 52.037 0.019 0.000 0.635 77 A CB -0.512 18.496 19.000 0.013 0.000 0.810 77 A HN 0.530 nan 8.150 nan 0.000 0.446 78 L N -1.525 119.729 121.223 0.051 0.000 2.478 78 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 78 L C 1.754 178.650 176.870 0.044 0.000 1.140 78 L CA 0.635 55.511 54.840 0.059 0.000 0.842 78 L CB -0.112 42.002 42.059 0.092 0.000 0.953 78 L HN 0.600 nan 8.230 nan 0.000 0.452 79 G N 0.420 109.242 108.800 0.036 0.000 2.157 79 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 79 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 79 G C 0.306 175.215 174.900 0.015 0.000 0.979 79 G CA -0.313 44.801 45.100 0.024 0.000 0.650 79 G HN 0.253 nan 8.290 nan 0.000 0.529 80 I N 2.148 122.729 120.570 0.018 0.000 2.742 80 I HA 0.060 4.230 4.170 -0.000 0.000 0.287 80 I C 0.139 176.241 176.117 -0.024 0.000 1.186 80 I CA -1.035 60.255 61.300 -0.016 0.000 1.417 80 I CB 0.935 38.910 38.000 -0.041 0.000 1.377 80 I HN 0.006 nan 8.210 nan 0.000 0.556 81 P HA -0.006 nan 4.420 nan 0.000 0.219 81 P C 0.051 177.326 177.300 -0.042 0.000 1.150 81 P CA 0.871 63.956 63.100 -0.024 0.000 0.814 81 P CB 0.408 32.101 31.700 -0.011 0.000 0.787 82 A N -1.060 121.714 122.820 -0.076 0.000 2.606 82 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 82 A C -1.428 176.063 177.584 -0.155 0.000 1.082 82 A CA -0.661 51.316 52.037 -0.099 0.000 0.685 82 A CB 0.684 19.617 19.000 -0.111 0.000 1.284 82 A HN -0.035 nan 8.150 nan 0.000 0.408 83 L N 0.533 121.662 121.223 -0.157 0.000 2.330 83 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 83 L C 0.305 177.043 176.870 -0.220 0.000 1.013 83 L CA -0.885 53.828 54.840 -0.211 0.000 0.816 83 L CB 2.084 44.051 42.059 -0.154 0.000 1.287 83 L HN 0.869 nan 8.230 nan 0.000 0.435 84 A N 3.631 126.296 122.820 -0.259 0.000 2.267 84 A HA 0.654 4.974 4.320 -0.000 0.000 0.315 84 A C -0.610 176.742 177.584 -0.387 0.000 1.297 84 A CA -0.464 51.392 52.037 -0.302 0.000 0.865 84 A CB 0.421 19.288 19.000 -0.221 0.000 1.165 84 A HN 0.625 nan 8.150 nan 0.000 0.513 85 L N 2.181 123.130 121.223 -0.457 0.000 2.305 85 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 85 L C -1.098 175.403 176.870 -0.615 0.000 1.085 85 L CA -0.036 54.591 54.840 -0.355 0.000 0.813 85 L CB 0.699 42.617 42.059 -0.234 0.000 1.157 85 L HN 0.655 nan 8.230 nan 0.000 0.436 86 F N 4.043 123.982 119.950 -0.017 0.000 2.513 86 F HA 0.355 4.882 4.527 0.000 0.000 0.358 86 F C -2.008 173.851 175.800 0.099 0.000 1.118 86 F CA -2.225 55.822 58.000 0.078 0.000 1.037 86 F CB 1.309 40.386 39.000 0.129 0.000 1.276 86 F HN 0.266 nan 8.300 nan 0.000 0.446 87 P HA 0.086 nan 4.420 nan 0.000 0.271 87 P C -0.466 176.887 177.300 0.090 0.000 1.218 87 P CA -0.092 63.089 63.100 0.134 0.000 0.780 87 P CB 1.958 33.742 31.700 0.139 0.000 0.901 88 V N 3.794 123.745 119.914 0.063 0.000 2.270 88 V HA 0.104 4.224 4.120 -0.000 0.000 0.263 88 V C 0.741 176.817 176.094 -0.030 0.000 1.066 88 V CA -0.061 62.231 62.300 -0.013 0.000 0.857 88 V CB -0.033 31.782 31.823 -0.014 0.000 1.099 88 V HN 0.542 nan 8.190 nan 0.000 0.476 89 T N 7.845 122.350 114.554 -0.082 0.000 2.870 89 T HA 0.213 4.563 4.350 -0.000 0.000 0.300 89 T C -2.246 172.431 174.700 -0.038 0.000 0.989 89 T CA -0.634 61.435 62.100 -0.052 0.000 1.139 89 T CB 0.877 69.657 68.868 -0.146 0.000 0.920 89 T HN 0.377 nan 8.240 nan 0.000 0.537 90 P HA 0.040 nan 4.420 nan 0.000 0.265 90 P C 1.181 178.471 177.300 -0.017 0.000 1.193 90 P CA -0.213 62.881 63.100 -0.011 0.000 0.765 90 P CB 0.496 32.198 31.700 0.004 0.000 0.823 91 V N 3.750 123.649 119.914 -0.026 0.000 2.370 91 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 91 V C 1.987 178.071 176.094 -0.017 0.000 1.068 91 V CA 2.487 64.770 62.300 -0.028 0.000 1.061 91 V CB -0.883 30.924 31.823 -0.027 0.000 0.656 91 V HN 0.708 nan 8.190 nan 0.000 0.455 92 E N -0.117 120.077 120.200 -0.010 0.000 2.338 92 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 92 E C 1.801 178.400 176.600 -0.002 0.000 1.007 92 E CA 1.293 57.689 56.400 -0.006 0.000 0.849 92 E CB -0.380 29.318 29.700 -0.004 0.000 0.774 92 E HN 0.651 nan 8.360 nan 0.000 0.506 93 K N 0.796 121.201 120.400 0.007 0.000 2.404 93 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 93 K C 0.357 176.977 176.600 0.034 0.000 1.023 93 K CA 0.012 56.312 56.287 0.021 0.000 1.094 93 K CB 0.379 32.905 32.500 0.044 0.000 0.841 93 K HN 0.017 nan 8.250 nan 0.000 0.523 94 K N 1.529 121.938 120.400 0.014 0.000 2.218 94 K HA 0.146 4.466 4.320 -0.000 0.000 0.276 94 K C 0.108 176.697 176.600 -0.017 0.000 1.022 94 K CA -0.180 56.108 56.287 0.002 0.000 0.946 94 K CB 1.339 33.814 32.500 -0.041 0.000 1.000 94 K HN 0.009 nan 8.250 nan 0.000 0.468 95 S N 1.144 116.826 115.700 -0.029 0.000 2.625 95 S HA 0.222 4.692 4.470 -0.000 0.000 0.271 95 S C 0.160 174.731 174.600 -0.049 0.000 1.161 95 S CA -0.920 57.261 58.200 -0.032 0.000 0.820 95 S CB 0.826 64.012 63.200 -0.024 0.000 1.137 95 S HN 0.457 nan 8.310 nan 0.000 0.470 96 L N 1.329 122.545 121.223 -0.011 0.000 2.141 96 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 96 L C 1.711 178.603 176.870 0.037 0.000 1.094 96 L CA 2.595 57.453 54.840 0.029 0.000 0.763 96 L CB -0.820 41.276 42.059 0.062 0.000 0.908 96 L HN 0.949 nan 8.230 nan 0.000 0.437 97 D N -1.020 119.391 120.400 0.020 0.000 2.339 97 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 97 D C 1.257 177.566 176.300 0.016 0.000 1.050 97 D CA 0.661 54.680 54.000 0.033 0.000 0.856 97 D CB -0.150 40.674 40.800 0.039 0.000 0.922 97 D HN 0.276 nan 8.370 nan 0.000 0.518 98 A N -0.379 122.433 122.820 -0.013 0.000 2.816 98 A HA -0.198 4.122 4.320 -0.000 0.000 0.270 98 A C 1.894 179.355 177.584 -0.205 0.000 1.413 98 A CA 1.272 53.296 52.037 -0.021 0.000 0.866 98 A CB -2.250 16.776 19.000 0.043 0.000 1.032 98 A HN 0.857 nan 8.150 nan 0.000 0.642 99 A N -0.751 121.907 122.820 -0.269 0.000 2.019 99 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 99 A C 1.654 178.706 177.584 -0.886 0.000 1.164 99 A CA 2.153 53.778 52.037 -0.687 0.000 0.644 99 A CB -0.307 18.455 19.000 -0.396 0.000 0.805 99 A HN 1.009 nan 8.150 nan 0.000 0.449 100 E N 0.426 120.323 120.200 -0.505 0.000 2.265 100 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 100 E C 1.846 177.930 176.600 -0.860 0.000 0.996 100 E CA 1.153 57.276 56.400 -0.461 0.000 0.832 100 E CB -0.461 29.184 29.700 -0.092 0.000 0.756 100 E HN 0.520 nan 8.360 nan 0.000 0.491 101 A N 0.042 122.139 122.820 -1.204 0.000 1.978 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 101 A C 1.591 178.810 177.584 -0.608 0.000 1.170 101 A CA 1.676 52.906 52.037 -1.344 0.000 0.636 101 A CB -0.772 17.767 19.000 -0.768 0.000 0.810 101 A HN 0.570 nan 8.150 nan 0.000 0.448 102 Y N -2.232 117.851 120.300 -0.362 0.000 2.636 102 Y HA 0.433 4.983 4.550 -0.000 0.000 0.260 102 Y C 0.166 175.976 175.900 -0.150 0.000 1.177 102 Y CA -1.494 56.466 58.100 -0.234 0.000 1.209 102 Y CB -0.971 37.373 38.460 -0.194 0.000 1.166 102 Y HN 0.142 nan 8.280 nan 0.000 0.531 103 N N 3.962 122.518 118.700 -0.240 0.000 2.452 103 N HA 0.074 4.814 4.740 -0.000 0.000 0.266 103 N C -1.801 173.693 175.510 -0.027 0.000 1.209 103 N CA -2.118 50.862 53.050 -0.117 0.000 0.929 103 N CB 1.283 39.674 38.487 -0.160 0.000 1.063 103 N HN 0.054 nan 8.380 nan 0.000 0.472 104 P HA -0.091 nan 4.420 nan 0.000 0.221 104 P C 0.153 177.464 177.300 0.017 0.000 1.145 104 P CA 1.199 64.314 63.100 0.025 0.000 0.795 104 P CB 0.393 32.111 31.700 0.029 0.000 0.775 105 E N -0.710 119.493 120.200 0.005 0.000 2.476 105 E HA 0.182 4.532 4.350 -0.000 0.000 0.196 105 E C 1.214 177.820 176.600 0.010 0.000 1.029 105 E CA -0.073 56.331 56.400 0.007 0.000 0.896 105 E CB -0.214 29.488 29.700 0.004 0.000 1.012 105 E HN 0.133 nan 8.360 nan 0.000 0.475 106 G N 0.989 109.792 108.800 0.006 0.000 2.664 106 G HA2 0.073 4.033 3.960 -0.000 0.000 0.242 106 G HA3 0.073 4.033 3.960 -0.000 0.000 0.242 106 G C 1.240 176.174 174.900 0.057 0.000 1.225 106 G CA -0.494 44.624 45.100 0.031 0.000 0.849 106 G HN 0.074 nan 8.290 nan 0.000 0.581 107 I N 1.260 121.883 120.570 0.088 0.000 2.151 107 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 107 I C 3.121 179.274 176.117 0.059 0.000 1.080 107 I CA 1.799 63.145 61.300 0.076 0.000 1.339 107 I CB -0.231 37.823 38.000 0.090 0.000 1.039 107 I HN 0.557 nan 8.210 nan 0.000 0.409 108 A N 0.031 122.897 122.820 0.077 0.000 1.908 108 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 108 A C 2.192 179.752 177.584 -0.040 0.000 1.181 108 A CA 1.806 53.841 52.037 -0.003 0.000 0.627 108 A CB -0.570 18.428 19.000 -0.003 0.000 0.818 108 A HN 0.404 nan 8.150 nan 0.000 0.445 109 Q N -0.464 119.346 119.800 0.018 0.000 2.046 109 Q HA -0.052 4.287 4.340 -0.000 0.000 0.200 109 Q C 2.265 178.272 176.000 0.013 0.000 0.975 109 Q CA 1.679 57.499 55.803 0.027 0.000 0.836 109 Q CB -0.257 28.518 28.738 0.063 0.000 0.896 109 Q HN 0.654 nan 8.270 nan 0.000 0.428 110 R N 0.062 120.574 120.500 0.020 0.000 2.091 110 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 110 R C 2.239 178.549 176.300 0.016 0.000 1.136 110 R CA 1.277 57.387 56.100 0.018 0.000 0.959 110 R CB -0.525 29.788 30.300 0.022 0.000 0.856 110 R HN 0.274 nan 8.270 nan 0.000 0.437 111 A N 0.434 123.263 122.820 0.016 0.000 1.877 111 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 111 A C 2.185 179.777 177.584 0.013 0.000 1.186 111 A CA 1.944 53.995 52.037 0.022 0.000 0.620 111 A CB -0.874 18.140 19.000 0.023 0.000 0.822 111 A HN 0.287 nan 8.150 nan 0.000 0.443 112 T N -0.257 114.286 114.554 -0.018 0.000 2.607 112 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 112 T C 2.086 176.785 174.700 -0.001 0.000 1.049 112 T CA 1.757 63.840 62.100 -0.028 0.000 1.162 112 T CB -0.281 68.544 68.868 -0.071 0.000 0.863 112 T HN 0.499 nan 8.240 nan 0.000 0.424 113 R N 0.693 121.194 120.500 0.001 0.000 2.083 113 R HA -0.062 4.278 4.340 -0.000 0.000 0.237 113 R C 2.838 179.142 176.300 0.007 0.000 1.137 113 R CA 1.383 57.486 56.100 0.005 0.000 0.951 113 R CB -0.580 29.724 30.300 0.005 0.000 0.851 113 R HN 0.402 nan 8.270 nan 0.000 0.434 114 A N 1.033 123.861 122.820 0.012 0.000 1.883 114 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 114 A C 2.174 179.771 177.584 0.022 0.000 1.186 114 A CA 1.360 53.403 52.037 0.010 0.000 0.624 114 A CB -0.595 18.419 19.000 0.022 0.000 0.822 114 A HN 0.206 nan 8.150 nan 0.000 0.444 115 L N -1.245 120.020 121.223 0.070 0.000 2.056 115 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 115 L C 2.833 179.775 176.870 0.120 0.000 1.078 115 L CA 0.887 55.820 54.840 0.155 0.000 0.749 115 L CB -0.431 41.728 42.059 0.166 0.000 0.901 115 L HN 0.239 nan 8.230 nan 0.000 0.433 116 R N 0.117 120.652 120.500 0.058 0.000 2.105 116 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 116 R C 2.051 178.360 176.300 0.015 0.000 1.135 116 R CA 1.477 57.601 56.100 0.040 0.000 0.967 116 R CB -0.553 29.759 30.300 0.019 0.000 0.861 116 R HN 0.511 nan 8.270 nan 0.000 0.442 117 E N 0.259 120.451 120.200 -0.013 0.000 2.046 117 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 117 E C 2.025 178.556 176.600 -0.114 0.000 0.982 117 E CA 0.893 57.263 56.400 -0.049 0.000 0.800 117 E CB 0.059 29.728 29.700 -0.051 0.000 0.756 117 E HN -0.028 nan 8.360 nan 0.000 0.449 118 R N -0.427 119.956 120.500 -0.194 0.000 2.093 118 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 118 R C -0.134 175.752 176.300 -0.690 0.000 1.101 118 R CA 1.063 56.865 56.100 -0.496 0.000 0.979 118 R CB 0.046 29.949 30.300 -0.661 0.000 0.877 118 R HN 0.103 nan 8.270 nan 0.000 0.441 119 F N -0.154 119.798 119.950 0.003 0.000 2.622 119 F HA 0.415 4.942 4.527 -0.000 0.000 0.338 119 F C -1.908 173.896 175.800 0.008 0.000 1.334 119 F CA -2.537 55.468 58.000 0.008 0.000 1.179 119 F CB 1.928 40.939 39.000 0.019 0.000 1.471 119 F HN -0.050 nan 8.300 nan 0.000 0.576 120 P HA -0.156 nan 4.420 nan 0.000 0.219 120 P C 1.204 178.549 177.300 0.075 0.000 1.146 120 P CA 1.373 64.515 63.100 0.070 0.000 0.808 120 P CB 0.368 32.089 31.700 0.035 0.000 0.779 121 E N -1.167 119.089 120.200 0.094 0.000 2.478 121 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 121 E C 0.605 177.241 176.600 0.060 0.000 1.045 121 E CA -0.102 56.338 56.400 0.067 0.000 0.868 121 E CB -0.216 29.520 29.700 0.060 0.000 0.885 121 E HN 0.226 nan 8.360 nan 0.000 0.505 122 L N 1.386 122.661 121.223 0.087 0.000 2.367 122 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 122 L C 0.452 177.336 176.870 0.024 0.000 1.129 122 L CA -0.038 54.831 54.840 0.049 0.000 0.839 122 L CB 1.091 43.185 42.059 0.059 0.000 1.133 122 L HN -0.078 nan 8.230 nan 0.000 0.453 123 G N 6.249 115.043 108.800 -0.010 0.000 2.403 123 G HA2 0.462 4.422 3.960 -0.000 0.000 0.259 123 G HA3 0.462 4.422 3.960 -0.000 0.000 0.259 123 G C -0.551 174.317 174.900 -0.054 0.000 1.244 123 G CA -0.517 44.563 45.100 -0.034 0.000 0.849 123 G HN 0.510 nan 8.290 nan 0.000 0.532 124 I N 2.871 123.405 120.570 -0.060 0.000 2.389 124 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 124 I C -0.140 175.902 176.117 -0.124 0.000 0.999 124 I CA -0.974 60.274 61.300 -0.087 0.000 1.129 124 I CB 1.471 39.432 38.000 -0.065 0.000 1.288 124 I HN 0.304 nan 8.210 nan 0.000 0.444 125 I N 5.968 126.438 120.570 -0.166 0.000 2.354 125 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 125 I C 0.608 176.583 176.117 -0.235 0.000 1.007 125 I CA -0.388 60.801 61.300 -0.186 0.000 1.167 125 I CB 1.733 39.611 38.000 -0.204 0.000 1.320 125 I HN 0.588 nan 8.210 nan 0.000 0.458 126 T N 0.482 114.902 114.554 -0.224 0.000 2.918 126 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 126 T C -0.463 174.132 174.700 -0.176 0.000 1.001 126 T CA -0.791 61.116 62.100 -0.322 0.000 1.041 126 T CB 2.012 70.512 68.868 -0.614 0.000 1.028 126 T HN 0.407 nan 8.240 nan 0.000 0.511 127 D N 0.677 120.973 120.400 -0.173 0.000 2.232 127 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 127 D C -0.920 175.495 176.300 0.192 0.000 1.093 127 D CA -0.531 53.460 54.000 -0.014 0.000 0.845 127 D CB 1.036 41.790 40.800 -0.077 0.000 1.124 127 D HN 0.394 nan 8.370 nan 0.000 0.467 128 V N 3.240 123.246 119.914 0.154 0.000 2.333 128 V HA 0.804 4.924 4.120 -0.000 0.000 0.274 128 V C -0.002 176.135 176.094 0.072 0.000 1.028 128 V CA -0.227 62.148 62.300 0.127 0.000 0.851 128 V CB 0.217 32.078 31.823 0.064 0.000 1.000 128 V HN 0.800 nan 8.190 nan 0.000 0.456 129 A N 4.519 127.412 122.820 0.122 0.000 2.585 129 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 129 A C -0.350 177.366 177.584 0.221 0.000 1.047 129 A CA -0.505 51.594 52.037 0.103 0.000 0.723 129 A CB 1.000 20.048 19.000 0.079 0.000 1.275 129 A HN 0.584 nan 8.150 nan 0.000 0.408 130 L N 1.272 122.583 121.223 0.148 0.000 2.556 130 L HA 0.012 4.352 4.340 -0.000 0.000 0.226 130 L C 2.474 179.438 176.870 0.156 0.000 1.089 130 L CA 1.125 56.097 54.840 0.221 0.000 0.864 130 L CB -0.136 41.981 42.059 0.096 0.000 1.067 130 L HN 1.026 nan 8.230 nan 0.000 0.477 131 C N -0.704 118.632 119.300 0.061 0.000 2.411 131 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 131 C C -0.014 174.915 174.990 -0.101 0.000 1.288 131 C CA 0.155 59.176 59.018 0.005 0.000 1.764 131 C CB -2.132 25.625 27.740 0.030 0.000 1.974 131 C HN 0.288 nan 8.230 nan 0.000 0.498 132 P HA 0.031 nan 4.420 nan 0.000 0.234 132 P C 0.809 177.622 177.300 -0.811 0.000 1.167 132 P CA 1.230 63.962 63.100 -0.613 0.000 0.763 132 P CB -0.265 30.848 31.700 -0.979 0.000 0.835 133 F N -2.016 117.910 119.950 -0.040 0.000 2.784 133 F HA 0.149 4.676 4.527 -0.000 0.000 0.323 133 F C 1.194 176.918 175.800 -0.127 0.000 1.085 133 F CA -0.141 57.813 58.000 -0.075 0.000 1.196 133 F CB -0.791 38.163 39.000 -0.075 0.000 1.053 133 F HN -0.261 nan 8.300 nan 0.000 0.578 134 T N -2.149 112.359 114.554 -0.077 0.000 2.909 134 T HA 0.249 4.599 4.350 -0.000 0.000 0.286 134 T C 1.397 175.907 174.700 -0.317 0.000 1.002 134 T CA 0.131 62.049 62.100 -0.303 0.000 1.074 134 T CB 1.637 70.128 68.868 -0.628 0.000 0.984 134 T HN 0.231 nan 8.240 nan 0.000 0.495 135 T N -0.404 113.953 114.554 -0.328 0.000 2.867 135 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 135 T C 1.592 176.231 174.700 -0.102 0.000 1.057 135 T CA 1.592 63.599 62.100 -0.156 0.000 1.136 135 T CB -0.869 67.956 68.868 -0.071 0.000 0.874 135 T HN 0.962 nan 8.240 nan 0.000 0.466 136 H N 0.272 119.350 119.070 0.013 0.000 2.548 136 H HA 0.501 5.057 4.556 -0.000 0.000 0.268 136 H C 1.909 177.248 175.328 0.018 0.000 0.975 136 H CA -0.033 56.024 56.048 0.016 0.000 1.195 136 H CB -0.733 29.041 29.762 0.020 0.000 1.397 136 H HN 0.500 nan 8.280 nan 0.000 0.572 137 G N -0.025 108.786 108.800 0.017 0.000 2.184 137 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 137 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 137 G C 0.171 175.170 174.900 0.165 0.000 0.975 137 G CA 0.311 45.447 45.100 0.061 0.000 0.642 137 G HN 0.586 nan 8.290 nan 0.000 0.536 138 Q N -0.802 119.228 119.800 0.383 0.000 2.354 138 Q HA 0.402 4.742 4.340 -0.000 0.000 0.244 138 Q C 0.579 176.677 176.000 0.163 0.000 0.969 138 Q CA 0.060 56.034 55.803 0.285 0.000 0.885 138 Q CB 1.137 29.994 28.738 0.198 0.000 1.241 138 Q HN 0.286 nan 8.270 nan 0.000 0.461 139 C N 2.633 121.957 119.300 0.039 0.000 3.093 139 C HA 0.456 4.916 4.460 -0.000 0.000 0.515 139 C C 0.833 175.677 174.990 -0.242 0.000 1.253 139 C CA -0.014 58.931 59.018 -0.121 0.000 1.476 139 C CB -2.082 25.544 27.740 -0.190 0.000 1.873 139 C HN 0.850 nan 8.230 nan 0.000 0.632 140 G N 0.186 108.934 108.800 -0.086 0.000 2.327 140 G HA2 0.277 4.237 3.960 -0.000 0.000 0.291 140 G HA3 0.277 4.237 3.960 -0.000 0.000 0.291 140 G C -1.380 173.544 174.900 0.041 0.000 1.290 140 G CA -0.703 44.349 45.100 -0.081 0.000 0.857 140 G HN -0.030 nan 8.290 nan 0.000 0.520 141 I N 1.496 122.068 120.570 0.003 0.000 2.342 141 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 141 I C 0.578 176.685 176.117 -0.016 0.000 1.010 141 I CA -0.350 60.978 61.300 0.046 0.000 1.308 141 I CB 0.605 38.624 38.000 0.032 0.000 1.400 141 I HN 0.328 nan 8.210 nan 0.000 0.488 142 L N 5.655 126.868 121.223 -0.017 0.000 2.395 142 L HA 0.239 4.579 4.340 -0.000 0.000 0.269 142 L C 0.502 177.369 176.870 -0.005 0.000 1.133 142 L CA -0.784 54.012 54.840 -0.074 0.000 0.812 142 L CB 0.621 42.572 42.059 -0.180 0.000 1.125 142 L HN 0.582 nan 8.230 nan 0.000 0.452 143 D N -0.265 120.153 120.400 0.030 0.000 2.478 143 D HA 0.041 4.681 4.640 -0.000 0.000 0.269 143 D C 0.234 176.558 176.300 0.040 0.000 1.232 143 D CA -0.538 53.495 54.000 0.056 0.000 1.059 143 D CB 0.522 41.384 40.800 0.104 0.000 1.104 143 D HN 0.368 nan 8.370 nan 0.000 0.566 144 D N -1.245 119.178 120.400 0.038 0.000 2.350 144 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 144 D C 0.289 176.605 176.300 0.027 0.000 0.968 144 D CA 0.663 54.679 54.000 0.027 0.000 0.894 144 D CB -0.067 40.746 40.800 0.022 0.000 0.909 144 D HN 0.346 nan 8.370 nan 0.000 0.520 145 D N -0.852 119.572 120.400 0.041 0.000 2.349 145 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 145 D C 1.446 177.782 176.300 0.059 0.000 1.063 145 D CA 0.329 54.354 54.000 0.043 0.000 0.847 145 D CB 0.675 41.497 40.800 0.036 0.000 0.933 145 D HN 0.204 nan 8.370 nan 0.000 0.513 146 G N 1.190 110.020 108.800 0.050 0.000 2.136 146 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 146 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 146 G C -0.074 174.867 174.900 0.068 0.000 0.989 146 G CA 0.069 45.181 45.100 0.019 0.000 0.682 146 G HN 0.419 nan 8.290 nan 0.000 0.522 147 Y N 0.588 120.872 120.300 -0.027 0.000 2.334 147 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 147 Y C 0.481 176.368 175.900 -0.020 0.000 1.130 147 Y CA -1.041 57.057 58.100 -0.002 0.000 1.163 147 Y CB 1.689 40.154 38.460 0.009 0.000 1.207 147 Y HN 0.166 nan 8.280 nan 0.000 0.471 148 V N 7.982 127.476 119.914 -0.701 0.000 2.415 148 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 148 V C 0.150 175.893 176.094 -0.584 0.000 1.042 148 V CA -0.254 61.715 62.300 -0.551 0.000 1.000 148 V CB -0.138 31.350 31.823 -0.558 0.000 1.015 148 V HN 0.624 nan 8.190 nan 0.000 0.478 149 L N 4.795 125.894 121.223 -0.206 0.000 2.410 149 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 149 L C 1.519 178.342 176.870 -0.078 0.000 1.144 149 L CA 0.145 54.961 54.840 -0.040 0.000 0.863 149 L CB 0.177 42.244 42.059 0.013 0.000 1.140 149 L HN 0.650 nan 8.230 nan 0.000 0.463 150 N N 1.518 120.205 118.700 -0.021 0.000 2.062 150 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 150 N C 1.169 176.660 175.510 -0.031 0.000 1.042 150 N CA 1.554 54.578 53.050 -0.042 0.000 0.845 150 N CB 0.266 38.762 38.487 0.015 0.000 1.024 150 N HN 0.619 nan 8.380 nan 0.000 0.424 151 D N -0.605 119.792 120.400 -0.004 0.000 2.149 151 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 151 D C 2.005 178.297 176.300 -0.014 0.000 0.972 151 D CA 0.522 54.518 54.000 -0.007 0.000 0.835 151 D CB -0.334 40.468 40.800 0.003 0.000 0.966 151 D HN 0.089 nan 8.370 nan 0.000 0.476 152 V N 0.751 120.659 119.914 -0.010 0.000 2.407 152 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 152 V C 2.397 178.480 176.094 -0.018 0.000 1.055 152 V CA 1.528 63.822 62.300 -0.010 0.000 1.049 152 V CB -0.441 31.383 31.823 0.001 0.000 0.662 152 V HN 0.138 nan 8.190 nan 0.000 0.455 153 S N -0.114 115.566 115.700 -0.033 0.000 2.382 153 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 153 S C 1.885 176.461 174.600 -0.040 0.000 1.027 153 S CA 1.480 59.655 58.200 -0.043 0.000 0.991 153 S CB -0.328 62.819 63.200 -0.088 0.000 0.823 153 S HN 0.512 nan 8.310 nan 0.000 0.469 154 I N 1.863 122.407 120.570 -0.043 0.000 2.264 154 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 154 I C 1.956 178.048 176.117 -0.042 0.000 1.111 154 I CA 1.121 62.397 61.300 -0.040 0.000 1.382 154 I CB -0.455 37.525 38.000 -0.034 0.000 1.060 154 I HN 0.183 nan 8.210 nan 0.000 0.418 155 D N 0.446 120.822 120.400 -0.041 0.000 2.123 155 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 155 D C 2.325 178.582 176.300 -0.072 0.000 0.992 155 D CA 1.228 55.195 54.000 -0.056 0.000 0.833 155 D CB -0.265 40.506 40.800 -0.049 0.000 0.954 155 D HN 0.189 nan 8.370 nan 0.000 0.455 156 V N 0.967 120.859 119.914 -0.037 0.000 2.379 156 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 156 V C 2.674 178.760 176.094 -0.013 0.000 1.044 156 V CA 0.903 63.205 62.300 0.003 0.000 1.036 156 V CB -0.510 31.355 31.823 0.069 0.000 0.664 156 V HN 0.168 nan 8.190 nan 0.000 0.453 157 L N -0.202 121.003 121.223 -0.030 0.000 2.081 157 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 157 L C 2.498 179.320 176.870 -0.080 0.000 1.080 157 L CA 1.206 56.017 54.840 -0.049 0.000 0.754 157 L CB -0.784 41.251 42.059 -0.041 0.000 0.893 157 L HN 0.200 nan 8.230 nan 0.000 0.433 158 V N -0.208 119.658 119.914 -0.080 0.000 2.295 158 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 158 V C 2.638 178.656 176.094 -0.126 0.000 1.049 158 V CA 1.768 64.014 62.300 -0.090 0.000 1.024 158 V CB -0.607 31.170 31.823 -0.076 0.000 0.648 158 V HN 0.420 nan 8.190 nan 0.000 0.447 159 R N -0.244 120.157 120.500 -0.165 0.000 2.096 159 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 159 R C 2.429 178.633 176.300 -0.160 0.000 1.139 159 R CA 2.114 58.074 56.100 -0.234 0.000 0.952 159 R CB -0.514 29.468 30.300 -0.529 0.000 0.854 159 R HN 0.619 nan 8.270 nan 0.000 0.436 160 Q N 0.621 120.341 119.800 -0.134 0.000 2.030 160 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 160 Q C 2.140 177.823 176.000 -0.529 0.000 0.986 160 Q CA 1.986 57.615 55.803 -0.289 0.000 0.843 160 Q CB -0.179 28.394 28.738 -0.275 0.000 0.904 160 Q HN 0.398 nan 8.270 nan 0.000 0.420 161 A N 0.821 123.431 122.820 -0.349 0.000 1.908 161 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 161 A C 2.106 179.570 177.584 -0.200 0.000 1.181 161 A CA 1.515 53.395 52.037 -0.261 0.000 0.627 161 A CB -0.835 18.092 19.000 -0.121 0.000 0.818 161 A HN 0.491 nan 8.150 nan 0.000 0.445 162 L N 0.269 121.396 121.223 -0.160 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 162 L C 3.083 179.882 176.870 -0.117 0.000 1.077 162 L CA 1.682 56.451 54.840 -0.118 0.000 0.747 162 L CB -0.532 41.494 42.059 -0.054 0.000 0.896 162 L HN 0.656 nan 8.230 nan 0.000 0.432 163 S N -1.292 114.341 115.700 -0.111 0.000 2.382 163 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 163 S C 1.760 176.386 174.600 0.043 0.000 1.027 163 S CA 1.256 59.435 58.200 -0.036 0.000 0.991 163 S CB -0.735 62.456 63.200 -0.015 0.000 0.823 163 S HN 0.545 nan 8.310 nan 0.000 0.469 164 H N 1.225 120.246 119.070 -0.081 0.000 2.357 164 H HA 0.145 4.701 4.556 -0.000 0.000 0.301 164 H C 2.705 177.952 175.328 -0.134 0.000 1.082 164 H CA 0.777 56.772 56.048 -0.088 0.000 1.342 164 H CB -0.275 29.438 29.762 -0.082 0.000 1.389 164 H HN 0.604 nan 8.280 nan 0.000 0.511 165 A N 1.336 124.097 122.820 -0.100 0.000 1.908 165 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 165 A C 2.077 179.509 177.584 -0.253 0.000 1.181 165 A CA 1.803 53.636 52.037 -0.341 0.000 0.627 165 A CB -0.359 18.128 19.000 -0.856 0.000 0.818 165 A HN 0.458 nan 8.150 nan 0.000 0.445 166 E N -0.471 119.638 120.200 -0.151 0.000 2.150 166 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 166 E C 2.075 178.686 176.600 0.017 0.000 0.985 166 E CA 0.823 57.229 56.400 0.010 0.000 0.814 166 E CB -0.223 29.503 29.700 0.042 0.000 0.752 166 E HN 0.625 nan 8.360 nan 0.000 0.466 167 A N -0.013 122.812 122.820 0.009 0.000 2.167 167 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 167 A C 1.750 179.334 177.584 0.000 0.000 1.151 167 A CA 1.050 53.095 52.037 0.012 0.000 0.735 167 A CB -0.173 18.839 19.000 0.020 0.000 0.802 167 A HN 0.359 nan 8.150 nan 0.000 0.467 168 G N -2.438 106.356 108.800 -0.010 0.000 2.168 168 G HA2 0.174 4.134 3.960 -0.000 0.000 0.197 168 G HA3 0.174 4.134 3.960 -0.000 0.000 0.197 168 G C 0.352 175.238 174.900 -0.023 0.000 0.997 168 G CA 0.076 45.171 45.100 -0.008 0.000 0.658 168 G HN 1.511 nan 8.290 nan 0.000 0.513 169 A N -0.156 122.639 122.820 -0.041 0.000 2.520 169 A HA 0.573 4.893 4.320 -0.000 0.000 0.245 169 A C 1.250 178.805 177.584 -0.049 0.000 1.072 169 A CA 1.311 53.314 52.037 -0.056 0.000 0.761 169 A CB 0.304 19.259 19.000 -0.075 0.000 1.004 169 A HN 0.488 nan 8.150 nan 0.000 0.499 170 Q N 0.782 120.554 119.800 -0.047 0.000 2.269 170 Q HA 0.164 4.504 4.340 -0.000 0.000 0.201 170 Q C -0.208 175.761 176.000 -0.053 0.000 0.946 170 Q CA 0.916 56.696 55.803 -0.038 0.000 0.877 170 Q CB 0.244 28.962 28.738 -0.033 0.000 0.963 170 Q HN 0.539 nan 8.270 nan 0.000 0.472 171 V N 0.681 120.552 119.914 -0.072 0.000 2.686 171 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 171 V C -0.721 175.331 176.094 -0.070 0.000 1.065 171 V CA -1.227 61.023 62.300 -0.084 0.000 0.894 171 V CB 1.921 33.667 31.823 -0.130 0.000 1.004 171 V HN 0.005 nan 8.190 nan 0.000 0.424 172 V N 1.195 121.086 119.914 -0.038 0.000 2.581 172 V HA 1.008 5.128 4.120 -0.000 0.000 0.303 172 V C 0.113 176.216 176.094 0.015 0.000 1.041 172 V CA -0.589 61.719 62.300 0.014 0.000 0.907 172 V CB 1.589 33.449 31.823 0.062 0.000 0.994 172 V HN 1.261 nan 8.190 nan 0.000 0.442 173 A N 5.399 128.255 122.820 0.060 0.000 2.483 173 A HA 0.831 5.151 4.320 -0.000 0.000 0.308 173 A C -2.858 174.845 177.584 0.200 0.000 1.291 173 A CA -1.758 50.361 52.037 0.137 0.000 0.774 173 A CB 0.911 20.017 19.000 0.176 0.000 1.134 173 A HN 0.751 nan 8.150 nan 0.000 0.471 174 P HA 0.110 nan 4.420 nan 0.000 0.275 174 P C 0.809 178.132 177.300 0.038 0.000 1.276 174 P CA 0.245 63.391 63.100 0.076 0.000 0.782 174 P CB 1.094 32.822 31.700 0.046 0.000 0.851 175 S N 0.699 116.264 115.700 -0.224 0.000 2.540 175 S HA 0.072 4.542 4.470 -0.000 0.000 0.218 175 S C 1.017 175.423 174.600 -0.323 0.000 0.977 175 S CA 0.078 57.878 58.200 -0.667 0.000 0.918 175 S CB -0.312 62.192 63.200 -1.161 0.000 0.806 175 S HN 0.133 nan 8.310 nan 0.000 0.496 176 D N 1.594 121.905 120.400 -0.149 0.000 2.355 176 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 176 D C 0.591 176.864 176.300 -0.045 0.000 1.004 176 D CA 0.322 54.263 54.000 -0.099 0.000 0.880 176 D CB -0.083 40.649 40.800 -0.114 0.000 0.911 176 D HN 0.141 nan 8.370 nan 0.000 0.528 177 M N -0.692 118.902 119.600 -0.010 0.000 2.751 177 M HA -0.214 4.266 4.480 -0.000 0.000 0.199 177 M C -0.580 175.731 176.300 0.018 0.000 0.550 177 M CA 0.678 56.007 55.300 0.047 0.000 0.640 177 M CB -1.901 30.778 32.600 0.132 0.000 2.351 177 M HN 0.066 nan 8.290 nan 0.000 0.613 178 M N 0.552 120.126 119.600 -0.044 0.000 2.217 178 M HA 0.216 4.696 4.480 -0.000 0.000 0.354 178 M C 0.658 176.952 176.300 -0.010 0.000 1.225 178 M CA 0.135 55.404 55.300 -0.052 0.000 1.137 178 M CB 0.252 32.806 32.600 -0.077 0.000 1.576 178 M HN 0.041 nan 8.290 nan 0.000 0.461 179 D N 1.652 122.055 120.400 0.005 0.000 2.414 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 179 D C 1.308 177.611 176.300 0.005 0.000 1.129 179 D CA 1.003 55.011 54.000 0.014 0.000 0.885 179 D CB 0.696 41.512 40.800 0.027 0.000 1.198 179 D HN 0.919 nan 8.370 nan 0.000 0.437 180 G N 2.378 111.182 108.800 0.006 0.000 2.189 180 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 180 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 180 G C 1.296 176.193 174.900 -0.005 0.000 0.975 180 G CA 0.785 45.886 45.100 0.002 0.000 0.644 180 G HN 0.606 nan 8.290 nan 0.000 0.537 181 R N 0.384 120.880 120.500 -0.007 0.000 2.148 181 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 181 R C 2.175 178.469 176.300 -0.010 0.000 1.088 181 R CA 1.499 57.591 56.100 -0.013 0.000 0.985 181 R CB -0.414 29.875 30.300 -0.019 0.000 0.880 181 R HN 0.393 nan 8.270 nan 0.000 0.451 182 I N 1.965 122.532 120.570 -0.005 0.000 2.179 182 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 182 I C 2.576 178.688 176.117 -0.007 0.000 1.088 182 I CA 1.689 62.986 61.300 -0.005 0.000 1.357 182 I CB -1.702 36.294 38.000 -0.006 0.000 1.051 182 I HN 0.363 nan 8.210 nan 0.000 0.409 183 G N 0.369 109.165 108.800 -0.007 0.000 2.422 183 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 183 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 183 G C 1.839 176.734 174.900 -0.008 0.000 1.140 183 G CA 0.884 45.980 45.100 -0.006 0.000 0.775 183 G HN 0.491 nan 8.290 nan 0.000 0.545 184 A N 0.612 123.425 122.820 -0.011 0.000 1.897 184 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 184 A C 2.368 179.941 177.584 -0.018 0.000 1.181 184 A CA 1.016 53.044 52.037 -0.015 0.000 0.620 184 A CB -0.273 18.716 19.000 -0.019 0.000 0.821 184 A HN 0.355 nan 8.150 nan 0.000 0.443 185 I N -1.007 119.552 120.570 -0.018 0.000 2.202 185 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 185 I C 2.654 178.765 176.117 -0.009 0.000 1.091 185 I CA 1.572 62.860 61.300 -0.020 0.000 1.368 185 I CB -0.230 37.758 38.000 -0.021 0.000 1.058 185 I HN 0.277 nan 8.210 nan 0.000 0.410 186 R N 1.468 121.964 120.500 -0.006 0.000 2.096 186 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 186 R C 2.123 178.425 176.300 0.004 0.000 1.139 186 R CA 2.044 58.144 56.100 0.001 0.000 0.952 186 R CB -0.667 29.631 30.300 -0.002 0.000 0.854 186 R HN 0.412 nan 8.270 nan 0.000 0.436 187 E N -0.819 119.380 120.200 -0.002 0.000 2.153 187 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 187 E C 1.642 178.241 176.600 -0.001 0.000 0.988 187 E CA 1.172 57.571 56.400 -0.003 0.000 0.811 187 E CB -0.141 29.555 29.700 -0.007 0.000 0.746 187 E HN 0.474 nan 8.360 nan 0.000 0.466 188 A N 0.977 123.796 122.820 -0.002 0.000 1.873 188 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 188 A C 2.187 179.792 177.584 0.035 0.000 1.186 188 A CA 0.887 52.925 52.037 0.003 0.000 0.616 188 A CB -0.596 18.397 19.000 -0.012 0.000 0.823 188 A HN 0.268 nan 8.150 nan 0.000 0.442 189 L N -0.532 120.721 121.223 0.049 0.000 2.012 189 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 189 L C 2.745 179.665 176.870 0.083 0.000 1.073 189 L CA 1.476 56.383 54.840 0.111 0.000 0.748 189 L CB -0.587 41.519 42.059 0.079 0.000 0.891 189 L HN 0.354 nan 8.230 nan 0.000 0.431 190 E N -0.076 120.146 120.200 0.037 0.000 2.051 190 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 190 E C 2.386 178.979 176.600 -0.010 0.000 0.991 190 E CA 1.501 57.908 56.400 0.011 0.000 0.799 190 E CB -0.241 29.462 29.700 0.005 0.000 0.748 190 E HN 0.366 nan 8.360 nan 0.000 0.449 191 S N 0.785 116.480 115.700 -0.009 0.000 2.383 191 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 191 S C 1.940 176.514 174.600 -0.045 0.000 1.030 191 S CA 1.110 59.296 58.200 -0.023 0.000 1.002 191 S CB -0.122 63.067 63.200 -0.018 0.000 0.829 191 S HN 0.391 nan 8.310 nan 0.000 0.467 192 A N 0.150 122.942 122.820 -0.047 0.000 2.235 192 A HA 0.443 4.763 4.320 -0.000 0.000 0.208 192 A C 1.690 179.106 177.584 -0.281 0.000 1.172 192 A CA 0.962 52.925 52.037 -0.124 0.000 0.786 192 A CB -0.812 18.159 19.000 -0.049 0.000 0.804 192 A HN 0.926 nan 8.150 nan 0.000 0.479 193 G N -1.381 107.300 108.800 -0.198 0.000 2.141 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 193 G C 0.127 174.894 174.900 -0.222 0.000 0.982 193 G CA 0.284 45.263 45.100 -0.202 0.000 0.662 193 G HN 0.669 nan 8.290 nan 0.000 0.527 194 H N 1.519 120.583 119.070 -0.011 0.000 2.966 194 H HA 0.276 4.832 4.556 -0.000 0.000 0.217 194 H C 1.855 177.178 175.328 -0.009 0.000 1.906 194 H CA 0.787 56.830 56.048 -0.009 0.000 1.351 194 H CB -0.216 29.541 29.762 -0.009 0.000 1.722 194 H HN 0.304 nan 8.280 nan 0.000 0.562 195 T N 0.137 114.729 114.554 0.063 0.000 2.720 195 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 195 T C 1.628 176.351 174.700 0.038 0.000 1.037 195 T CA 1.080 63.201 62.100 0.035 0.000 1.144 195 T CB 0.239 69.114 68.868 0.012 0.000 0.864 195 T HN 0.490 nan 8.240 nan 0.000 0.444 196 N N 0.802 119.529 118.700 0.045 0.000 2.230 196 N HA 0.149 4.889 4.740 -0.000 0.000 0.202 196 N C -0.318 175.206 175.510 0.023 0.000 1.119 196 N CA 0.011 53.078 53.050 0.029 0.000 0.851 196 N CB 0.526 39.028 38.487 0.024 0.000 0.990 196 N HN 0.209 nan 8.380 nan 0.000 0.497 197 V N 2.536 122.470 119.914 0.034 0.000 2.450 197 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 197 V C 0.860 176.948 176.094 -0.010 0.000 1.019 197 V CA -0.040 62.261 62.300 0.002 0.000 1.062 197 V CB -0.065 31.750 31.823 -0.014 0.000 0.979 197 V HN 0.067 nan 8.190 nan 0.000 0.477 198 R N 3.372 123.855 120.500 -0.028 0.000 2.641 198 R HA 0.489 4.829 4.340 -0.000 0.000 0.269 198 R C -0.682 175.589 176.300 -0.048 0.000 1.074 198 R CA -0.194 55.881 56.100 -0.042 0.000 1.133 198 R CB 0.856 31.117 30.300 -0.065 0.000 1.029 198 R HN 0.535 nan 8.270 nan 0.000 0.488 199 V N 3.564 123.450 119.914 -0.047 0.000 2.444 199 V HA 0.281 4.401 4.120 -0.000 0.000 0.294 199 V C -0.347 175.707 176.094 -0.068 0.000 1.022 199 V CA -0.575 61.700 62.300 -0.042 0.000 0.850 199 V CB 1.533 33.344 31.823 -0.020 0.000 0.992 199 V HN 0.717 nan 8.190 nan 0.000 0.426 200 M N 5.344 124.891 119.600 -0.087 0.000 2.289 200 M HA 0.639 5.119 4.480 -0.000 0.000 0.354 200 M C 0.230 176.496 176.300 -0.056 0.000 1.210 200 M CA -0.453 54.757 55.300 -0.150 0.000 1.174 200 M CB 0.506 32.934 32.600 -0.286 0.000 1.297 200 M HN 0.751 nan 8.290 nan 0.000 0.423 201 A N 4.014 126.817 122.820 -0.028 0.000 2.450 201 A HA 0.262 4.582 4.320 -0.000 0.000 0.255 201 A C -1.191 176.437 177.584 0.074 0.000 1.096 201 A CA -0.108 51.958 52.037 0.049 0.000 0.778 201 A CB -0.062 18.948 19.000 0.017 0.000 1.031 201 A HN 0.772 nan 8.150 nan 0.000 0.494 202 Y N 2.987 123.287 120.300 -0.000 0.000 2.613 202 Y HA 0.151 4.701 4.550 -0.000 0.000 0.354 202 Y C 1.543 177.440 175.900 -0.005 0.000 1.063 202 Y CA 0.311 58.421 58.100 0.016 0.000 1.384 202 Y CB 0.542 39.016 38.460 0.023 0.000 1.199 202 Y HN 0.736 nan 8.280 nan 0.000 0.517 203 S N 2.000 117.754 115.700 0.091 0.000 2.371 203 S HA 0.121 4.591 4.470 -0.000 0.000 0.221 203 S C 1.033 175.637 174.600 0.006 0.000 1.036 203 S CA 0.630 58.850 58.200 0.034 0.000 0.965 203 S CB 0.124 63.320 63.200 -0.007 0.000 0.845 203 S HN 0.570 nan 8.310 nan 0.000 0.475 204 A N 1.860 124.682 122.820 0.004 0.000 2.654 204 A HA 0.527 4.847 4.320 -0.000 0.000 0.345 204 A C -0.242 177.274 177.584 -0.112 0.000 1.368 204 A CA -0.452 51.521 52.037 -0.106 0.000 0.895 204 A CB 0.063 19.067 19.000 0.007 0.000 1.143 204 A HN 0.241 nan 8.150 nan 0.000 0.490 205 K N 2.466 122.776 120.400 -0.149 0.000 2.339 205 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 205 K C -1.586 174.915 176.600 -0.165 0.000 0.986 205 K CA -0.379 55.896 56.287 -0.019 0.000 0.866 205 K CB 0.659 33.213 32.500 0.090 0.000 1.103 205 K HN 0.540 nan 8.250 nan 0.000 0.441 206 Y N 1.370 121.634 120.300 -0.059 0.000 2.376 206 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 206 Y C 0.536 176.452 175.900 0.026 0.000 1.199 206 Y CA -0.716 57.325 58.100 -0.099 0.000 1.206 206 Y CB 1.705 39.931 38.460 -0.391 0.000 1.229 206 Y HN 0.659 nan 8.280 nan 0.000 0.480 207 A N 2.466 125.378 122.820 0.153 0.000 2.655 207 A HA 0.373 4.693 4.320 -0.000 0.000 0.297 207 A C 0.111 177.735 177.584 0.068 0.000 1.461 207 A CA 0.167 52.263 52.037 0.098 0.000 1.146 207 A CB -0.688 18.330 19.000 0.031 0.000 1.108 207 A HN 0.487 nan 8.150 nan 0.000 0.550 208 S N 1.513 117.176 115.700 -0.062 0.000 2.513 208 S HA 0.593 5.063 4.470 -0.000 0.000 0.299 208 S C 0.935 175.364 174.600 -0.285 0.000 1.087 208 S CA 0.050 58.119 58.200 -0.217 0.000 1.012 208 S CB 1.571 64.478 63.200 -0.488 0.000 1.044 208 S HN 1.242 nan 8.310 nan 0.000 0.485 209 A N 3.188 125.881 122.820 -0.211 0.000 2.206 209 A HA 0.140 4.460 4.320 -0.000 0.000 0.211 209 A C 0.911 178.323 177.584 -0.287 0.000 1.158 209 A CA 0.773 52.665 52.037 -0.242 0.000 0.761 209 A CB -0.706 18.120 19.000 -0.291 0.000 0.801 209 A HN 0.888 nan 8.150 nan 0.000 0.473 210 Y N -1.898 118.271 120.300 -0.220 0.000 2.616 210 Y HA -0.111 4.439 4.550 0.000 0.000 0.296 210 Y C 1.231 177.114 175.900 -0.029 0.000 1.154 210 Y CA 0.792 58.822 58.100 -0.116 0.000 1.325 210 Y CB -0.307 38.115 38.460 -0.064 0.000 1.007 210 Y HN 0.461 nan 8.280 nan 0.000 0.542 211 Y N -1.117 119.263 120.300 0.133 0.000 2.490 211 Y HA 0.184 4.734 4.550 -0.000 0.000 0.281 211 Y C 2.208 178.163 175.900 0.091 0.000 1.174 211 Y CA -0.393 57.750 58.100 0.071 0.000 1.295 211 Y CB -0.988 37.473 38.460 0.002 0.000 1.062 211 Y HN 0.086 nan 8.280 nan 0.000 0.522 212 G N 1.997 110.910 108.800 0.188 0.000 2.599 212 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 212 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 212 G C -0.436 174.525 174.900 0.102 0.000 1.193 212 G CA 1.078 46.247 45.100 0.114 0.000 0.778 212 G HN 0.287 nan 8.290 nan 0.000 0.589 213 P HA -0.073 nan 4.420 nan 0.000 0.218 213 P C 1.568 178.858 177.300 -0.018 0.000 1.149 213 P CA 0.622 63.737 63.100 0.026 0.000 0.817 213 P CB -0.143 31.577 31.700 0.034 0.000 0.785 214 F N 1.132 121.043 119.950 -0.064 0.000 2.171 214 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 214 F C 2.132 177.838 175.800 -0.158 0.000 1.090 214 F CA 1.443 59.382 58.000 -0.101 0.000 1.293 214 F CB -0.286 38.705 39.000 -0.015 0.000 1.013 214 F HN -0.266 nan 8.300 nan 0.000 0.486 215 R N 0.341 120.899 120.500 0.097 0.000 2.081 215 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 215 R C 1.847 178.059 176.300 -0.148 0.000 1.131 215 R CA 1.568 57.672 56.100 0.006 0.000 0.960 215 R CB -0.718 29.626 30.300 0.074 0.000 0.856 215 R HN 0.343 nan 8.270 nan 0.000 0.436 216 D N 1.057 121.367 120.400 -0.151 0.000 2.087 216 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 216 D C 1.918 178.010 176.300 -0.346 0.000 0.993 216 D CA 1.728 55.609 54.000 -0.198 0.000 0.828 216 D CB -0.542 40.166 40.800 -0.154 0.000 0.968 216 D HN 0.226 nan 8.370 nan 0.000 0.448 217 A N 0.769 123.258 122.820 -0.551 0.000 1.917 217 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 217 A C 2.366 179.427 177.584 -0.873 0.000 1.182 217 A CA 2.639 54.103 52.037 -0.954 0.000 0.633 217 A CB -0.704 17.195 19.000 -1.836 0.000 0.819 217 A HN 0.282 nan 8.150 nan 0.000 0.448 218 V N -4.231 115.226 119.914 -0.763 0.000 3.647 218 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 218 V C 1.183 177.111 176.094 -0.278 0.000 1.314 218 V CA 0.471 62.488 62.300 -0.472 0.000 1.125 218 V CB -0.870 30.669 31.823 -0.473 0.000 0.907 218 V HN 1.697 nan 8.190 nan 0.000 0.434 219 G N 1.223 109.870 108.800 -0.255 0.000 2.341 219 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.278 219 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.278 219 G C 0.013 174.841 174.900 -0.121 0.000 1.111 219 G CA 0.760 45.763 45.100 -0.162 0.000 0.982 219 G HN 1.642 nan 8.290 nan 0.000 0.502 229 K N -0.246 120.030 120.400 -0.207 0.000 2.455 229 K HA 0.378 4.698 4.320 -0.000 0.000 0.206 229 K C 0.583 176.824 176.600 -0.598 0.000 1.027 229 K CA 0.142 56.061 56.287 -0.613 0.000 1.113 229 K CB 0.898 33.100 32.500 -0.497 0.000 0.850 229 K HN 0.582 nan 8.250 nan 0.000 0.503 230 A N 1.717 124.384 122.820 -0.254 0.000 2.172 230 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 230 A C 2.106 179.638 177.584 -0.087 0.000 1.154 230 A CA 1.542 53.501 52.037 -0.131 0.000 0.701 230 A CB -0.647 18.327 19.000 -0.044 0.000 0.789 230 A HN 0.364 nan 8.150 nan 0.000 0.465 231 T N -3.895 110.618 114.554 -0.069 0.000 3.129 231 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 231 T C 1.043 175.864 174.700 0.201 0.000 1.117 231 T CA 0.990 63.171 62.100 0.136 0.000 1.034 231 T CB -0.458 68.612 68.868 0.337 0.000 0.968 231 T HN 0.757 nan 8.240 nan 0.000 0.526 232 Y N -0.867 119.442 120.300 0.015 0.000 2.844 232 Y HA 0.498 5.048 4.550 -0.000 0.000 0.256 232 Y C 0.749 176.638 175.900 -0.018 0.000 1.134 232 Y CA -1.153 56.939 58.100 -0.012 0.000 1.209 232 Y CB 0.001 38.430 38.460 -0.052 0.000 1.418 232 Y HN 0.060 nan 8.280 nan 0.000 0.459 233 Q N 2.003 121.666 119.800 -0.229 0.000 2.394 233 Q HA 0.337 4.677 4.340 -0.000 0.000 0.248 233 Q C -0.545 175.396 176.000 -0.098 0.000 0.992 233 Q CA -0.156 55.575 55.803 -0.119 0.000 0.888 233 Q CB 1.166 29.828 28.738 -0.125 0.000 1.257 233 Q HN 0.305 nan 8.270 nan 0.000 0.462 234 M N 1.400 120.908 119.600 -0.153 0.000 2.242 234 M HA 0.043 4.523 4.480 -0.000 0.000 0.344 234 M C -0.003 176.326 176.300 0.048 0.000 1.140 234 M CA -0.388 54.811 55.300 -0.168 0.000 1.160 234 M CB 0.492 32.749 32.600 -0.571 0.000 1.491 234 M HN 0.522 nan 8.290 nan 0.000 0.459 235 D N 3.536 124.005 120.400 0.114 0.000 2.401 235 D HA 0.077 4.717 4.640 -0.000 0.000 0.254 235 D C -1.788 174.746 176.300 0.390 0.000 1.192 235 D CA -1.659 52.460 54.000 0.199 0.000 0.885 235 D CB 1.070 41.949 40.800 0.132 0.000 1.147 235 D HN 0.227 nan 8.370 nan 0.000 0.478 236 P HA -0.178 nan 4.420 nan 0.000 0.218 236 P C 0.768 178.205 177.300 0.229 0.000 1.146 236 P CA 1.523 64.826 63.100 0.338 0.000 0.820 236 P CB 0.171 32.013 31.700 0.236 0.000 0.778 237 A N -1.982 120.951 122.820 0.189 0.000 2.119 237 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 237 A C 0.843 178.524 177.584 0.162 0.000 1.153 237 A CA 0.815 52.931 52.037 0.133 0.000 0.692 237 A CB -0.707 18.354 19.000 0.101 0.000 0.799 237 A HN 0.188 nan 8.150 nan 0.000 0.458 238 N N -0.853 118.000 118.700 0.255 0.000 2.419 238 N HA 0.397 5.137 4.740 -0.000 0.000 0.277 238 N C 0.387 176.086 175.510 0.314 0.000 1.006 238 N CA 0.189 53.386 53.050 0.245 0.000 0.923 238 N CB 1.732 40.346 38.487 0.212 0.000 1.140 238 N HN 0.119 nan 8.380 nan 0.000 0.488 239 S N 1.221 117.057 115.700 0.227 0.000 2.891 239 S HA 0.041 4.511 4.470 -0.000 0.000 0.247 239 S C 0.764 175.480 174.600 0.193 0.000 1.063 239 S CA 0.150 58.484 58.200 0.224 0.000 0.857 239 S CB -0.001 63.290 63.200 0.152 0.000 0.800 239 S HN 0.404 nan 8.310 nan 0.000 0.540 240 D N 1.956 122.454 120.400 0.163 0.000 2.158 240 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 240 D C 1.768 178.218 176.300 0.250 0.000 0.995 240 D CA 1.170 55.273 54.000 0.171 0.000 0.846 240 D CB -0.430 40.474 40.800 0.174 0.000 0.941 240 D HN 0.634 nan 8.370 nan 0.000 0.456 241 E N 0.346 120.695 120.200 0.249 0.000 2.130 241 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 241 E C 1.928 178.655 176.600 0.211 0.000 0.998 241 E CA 1.104 57.653 56.400 0.248 0.000 0.806 241 E CB 0.007 29.795 29.700 0.146 0.000 0.738 241 E HN 0.214 nan 8.360 nan 0.000 0.459 242 A N 0.724 123.652 122.820 0.181 0.000 1.972 242 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 242 A C 2.137 179.818 177.584 0.163 0.000 1.169 242 A CA 0.924 53.050 52.037 0.147 0.000 0.635 242 A CB -0.479 18.650 19.000 0.214 0.000 0.810 242 A HN 0.277 nan 8.150 nan 0.000 0.446 243 L N -1.303 120.024 121.223 0.172 0.000 2.056 243 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 243 L C 2.601 179.553 176.870 0.138 0.000 1.078 243 L CA 1.244 56.213 54.840 0.215 0.000 0.749 243 L CB -0.907 41.184 42.059 0.052 0.000 0.901 243 L HN 0.475 nan 8.230 nan 0.000 0.433 244 H N -0.081 119.089 119.070 0.167 0.000 2.353 244 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 244 H C 2.208 177.569 175.328 0.054 0.000 1.090 244 H CA 1.159 57.274 56.048 0.113 0.000 1.327 244 H CB 0.057 29.868 29.762 0.081 0.000 1.383 244 H HN 0.354 nan 8.280 nan 0.000 0.508 245 E N 0.632 120.918 120.200 0.144 0.000 2.038 245 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 245 E C 2.545 179.125 176.600 -0.033 0.000 1.000 245 E CA 0.752 57.180 56.400 0.047 0.000 0.803 245 E CB -0.283 29.430 29.700 0.022 0.000 0.750 245 E HN 0.214 nan 8.360 nan 0.000 0.448 246 V N 1.369 121.228 119.914 -0.092 0.000 2.453 246 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 246 V C 2.424 178.212 176.094 -0.510 0.000 1.048 246 V CA 1.562 63.682 62.300 -0.300 0.000 1.049 246 V CB -0.763 30.824 31.823 -0.393 0.000 0.672 246 V HN 0.243 nan 8.190 nan 0.000 0.457 247 A N 0.146 122.697 122.820 -0.449 0.000 1.908 247 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 247 A C 2.424 179.933 177.584 -0.126 0.000 1.181 247 A CA 2.199 54.063 52.037 -0.288 0.000 0.627 247 A CB -0.767 18.293 19.000 0.101 0.000 0.818 247 A HN 0.559 nan 8.150 nan 0.000 0.445 248 A N -0.004 122.783 122.820 -0.054 0.000 1.873 248 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 248 A C 1.774 179.329 177.584 -0.048 0.000 1.186 248 A CA 1.846 53.871 52.037 -0.019 0.000 0.616 248 A CB -0.601 18.406 19.000 0.012 0.000 0.823 248 A HN 0.453 nan 8.150 nan 0.000 0.442 249 D N 0.089 120.444 120.400 -0.076 0.000 2.144 249 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 249 D C 1.947 178.199 176.300 -0.081 0.000 0.984 249 D CA 0.926 54.886 54.000 -0.067 0.000 0.834 249 D CB -0.344 40.417 40.800 -0.064 0.000 0.955 249 D HN 0.450 nan 8.370 nan 0.000 0.465 250 L N 0.689 121.831 121.223 -0.134 0.000 2.017 250 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 250 L C 2.555 179.394 176.870 -0.051 0.000 1.073 250 L CA 1.236 56.011 54.840 -0.108 0.000 0.745 250 L CB -0.454 41.503 42.059 -0.171 0.000 0.894 250 L HN -0.017 nan 8.230 nan 0.000 0.432 251 A N -0.262 122.533 122.820 -0.042 0.000 1.940 251 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 251 A C 2.069 179.648 177.584 -0.008 0.000 1.176 251 A CA 1.713 53.744 52.037 -0.010 0.000 0.631 251 A CB -0.457 18.546 19.000 0.004 0.000 0.814 251 A HN 0.484 nan 8.150 nan 0.000 0.446 252 E N -1.873 118.318 120.200 -0.015 0.000 2.482 252 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 252 E C 1.043 177.636 176.600 -0.011 0.000 1.047 252 E CA 0.325 56.719 56.400 -0.010 0.000 0.869 252 E CB -0.065 29.629 29.700 -0.011 0.000 0.836 252 E HN 0.771 nan 8.360 nan 0.000 0.520 253 G N 0.701 109.492 108.800 -0.014 0.000 2.159 253 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.170 253 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.170 253 G C 0.287 175.179 174.900 -0.015 0.000 1.007 253 G CA -0.213 44.880 45.100 -0.010 0.000 0.672 253 G HN 0.404 nan 8.290 nan 0.000 0.507 254 A N 0.279 123.085 122.820 -0.024 0.000 2.498 254 A HA 0.517 4.837 4.320 -0.000 0.000 0.239 254 A C 1.161 178.732 177.584 -0.022 0.000 1.068 254 A CA 0.910 52.931 52.037 -0.027 0.000 0.766 254 A CB 0.301 19.280 19.000 -0.036 0.000 1.003 254 A HN 0.239 nan 8.150 nan 0.000 0.497 255 D N 0.940 121.325 120.400 -0.025 0.000 2.305 255 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 255 D C 0.052 176.352 176.300 -0.000 0.000 0.974 255 D CA 1.228 55.219 54.000 -0.015 0.000 0.871 255 D CB 0.153 40.939 40.800 -0.025 0.000 0.947 255 D HN 0.617 nan 8.370 nan 0.000 0.516 256 M N 0.622 120.206 119.600 -0.027 0.000 2.421 256 M HA 0.262 4.742 4.480 -0.000 0.000 0.287 256 M C -1.050 175.248 176.300 -0.002 0.000 1.183 256 M CA -0.902 54.405 55.300 0.011 0.000 0.916 256 M CB 3.660 36.121 32.600 -0.231 0.000 1.701 256 M HN -0.304 nan 8.290 nan 0.000 0.470 257 V N 0.509 120.475 119.914 0.086 0.000 2.680 257 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 257 V C -0.966 175.176 176.094 0.080 0.000 1.052 257 V CA -0.664 61.655 62.300 0.031 0.000 0.908 257 V CB 2.000 33.815 31.823 -0.015 0.000 1.001 257 V HN 1.049 nan 8.190 nan 0.000 0.431 258 M N 4.219 123.822 119.600 0.005 0.000 2.457 258 M HA 0.785 5.265 4.480 -0.000 0.000 0.300 258 M C -1.706 174.605 176.300 0.017 0.000 1.141 258 M CA -0.490 54.800 55.300 -0.015 0.000 0.901 258 M CB 2.271 34.727 32.600 -0.240 0.000 1.687 258 M HN 0.631 nan 8.290 nan 0.000 0.449 259 V N 4.133 124.084 119.914 0.062 0.000 2.427 259 V HA 0.602 4.722 4.120 -0.000 0.000 0.286 259 V C -0.584 175.592 176.094 0.136 0.000 1.034 259 V CA -0.559 61.816 62.300 0.125 0.000 0.893 259 V CB 1.608 33.534 31.823 0.171 0.000 0.982 259 V HN 0.817 nan 8.190 nan 0.000 0.452 260 K N 6.061 126.566 120.400 0.175 0.000 2.535 260 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 260 K C -2.887 173.816 176.600 0.171 0.000 0.942 260 K CA -1.702 54.709 56.287 0.207 0.000 0.798 260 K CB 3.050 35.710 32.500 0.266 0.000 1.267 260 K HN 0.329 nan 8.250 nan 0.000 0.434 261 P HA 0.091 nan 4.420 nan 0.000 0.291 261 P C -0.034 177.430 177.300 0.275 0.000 1.287 261 P CA -0.081 63.147 63.100 0.213 0.000 0.767 261 P CB 0.515 32.321 31.700 0.176 0.000 1.290 262 G N -1.356 107.614 108.800 0.283 0.000 2.598 262 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.225 262 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.225 262 G C 1.378 176.561 174.900 0.471 0.000 1.631 262 G CA 0.480 45.795 45.100 0.358 0.000 0.821 262 G HN 0.434 nan 8.290 nan 0.000 0.610 263 M N 1.362 121.217 119.600 0.425 0.000 2.089 263 M HA -0.052 4.428 4.480 -0.000 0.000 0.257 263 M C -0.622 175.647 176.300 -0.051 0.000 1.071 263 M CA 1.969 57.334 55.300 0.108 0.000 1.096 263 M CB -0.575 32.038 32.600 0.022 0.000 1.330 263 M HN 0.147 nan 8.290 nan 0.000 0.403 264 P HA -0.083 nan 4.420 nan 0.000 0.239 264 P C -0.390 176.441 177.300 -0.783 0.000 1.184 264 P CA 1.264 64.092 63.100 -0.454 0.000 0.760 264 P CB -0.183 31.156 31.700 -0.603 0.000 0.884 265 Y N -2.226 118.034 120.300 -0.066 0.000 2.715 265 Y HA 0.278 4.828 4.550 -0.000 0.000 0.255 265 Y C 1.614 177.535 175.900 0.034 0.000 1.139 265 Y CA -0.306 57.756 58.100 -0.063 0.000 1.151 265 Y CB -0.417 37.987 38.460 -0.093 0.000 1.201 265 Y HN -0.209 nan 8.280 nan 0.000 0.556 266 L N 0.582 121.856 121.223 0.085 0.000 2.191 266 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 266 L C 2.122 179.040 176.870 0.080 0.000 1.103 266 L CA 1.681 56.584 54.840 0.105 0.000 0.769 266 L CB -0.228 41.846 42.059 0.025 0.000 0.908 266 L HN 0.428 nan 8.230 nan 0.000 0.438 267 D N 0.448 120.874 120.400 0.043 0.000 2.144 267 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 267 D C 2.037 178.394 176.300 0.094 0.000 0.984 267 D CA 1.221 55.249 54.000 0.047 0.000 0.834 267 D CB -0.245 40.566 40.800 0.019 0.000 0.955 267 D HN 0.233 nan 8.370 nan 0.000 0.465 268 I N 1.274 121.933 120.570 0.147 0.000 2.179 268 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 268 I C 2.863 179.086 176.117 0.176 0.000 1.088 268 I CA 0.446 61.867 61.300 0.202 0.000 1.357 268 I CB -1.249 36.937 38.000 0.309 0.000 1.051 268 I HN -0.031 nan 8.210 nan 0.000 0.409 269 V N 1.286 121.303 119.914 0.172 0.000 2.282 269 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 269 V C 2.789 178.947 176.094 0.106 0.000 1.057 269 V CA 2.267 64.652 62.300 0.141 0.000 1.032 269 V CB -0.927 30.989 31.823 0.155 0.000 0.645 269 V HN 0.327 nan 8.190 nan 0.000 0.447 270 R N 0.551 121.104 120.500 0.088 0.000 2.094 270 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 270 R C 2.419 178.752 176.300 0.054 0.000 1.137 270 R CA 1.909 58.044 56.100 0.058 0.000 0.943 270 R CB -0.582 29.742 30.300 0.041 0.000 0.850 270 R HN 0.477 nan 8.270 nan 0.000 0.433 271 R N -0.640 119.899 120.500 0.066 0.000 2.091 271 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 271 R C 2.267 178.606 176.300 0.065 0.000 1.136 271 R CA 1.633 57.764 56.100 0.052 0.000 0.959 271 R CB -0.519 29.821 30.300 0.067 0.000 0.856 271 R HN 0.118 nan 8.270 nan 0.000 0.437 272 V N 1.369 121.365 119.914 0.137 0.000 2.307 272 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 272 V C 2.287 178.508 176.094 0.212 0.000 1.045 272 V CA 1.799 64.245 62.300 0.243 0.000 1.024 272 V CB -0.375 31.587 31.823 0.232 0.000 0.651 272 V HN 0.186 nan 8.190 nan 0.000 0.449 273 K N 0.582 121.055 120.400 0.120 0.000 2.057 273 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 273 K C 1.705 178.332 176.600 0.045 0.000 1.050 273 K CA 1.730 58.067 56.287 0.084 0.000 0.935 273 K CB -0.554 31.972 32.500 0.044 0.000 0.715 273 K HN 0.432 nan 8.250 nan 0.000 0.439 274 D N 0.529 120.936 120.400 0.011 0.000 2.117 274 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 274 D C 1.608 177.851 176.300 -0.094 0.000 0.987 274 D CA 1.004 54.985 54.000 -0.031 0.000 0.829 274 D CB 0.019 40.799 40.800 -0.034 0.000 0.961 274 D HN 0.299 nan 8.370 nan 0.000 0.460 275 E N -0.823 119.266 120.200 -0.184 0.000 2.230 275 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 275 E C 1.438 177.676 176.600 -0.603 0.000 0.987 275 E CA 0.440 56.566 56.400 -0.456 0.000 0.841 275 E CB 0.049 29.325 29.700 -0.707 0.000 0.783 275 E HN 0.371 nan 8.360 nan 0.000 0.481 276 F N -0.200 119.752 119.950 0.002 0.000 2.740 276 F HA 0.298 4.825 4.527 -0.000 0.000 0.304 276 F C 0.547 176.351 175.800 0.007 0.000 1.098 276 F CA -0.356 57.647 58.000 0.005 0.000 1.258 276 F CB 0.271 39.277 39.000 0.009 0.000 1.061 276 F HN -0.279 nan 8.300 nan 0.000 0.598 277 R N 0.386 120.970 120.500 0.140 0.000 3.322 277 R HA -0.132 4.208 4.340 -0.000 0.000 0.253 277 R C -0.327 176.030 176.300 0.095 0.000 0.987 277 R CA 0.399 56.550 56.100 0.084 0.000 0.666 277 R CB -1.898 28.431 30.300 0.048 0.000 1.072 277 R HN 0.266 nan 8.270 nan 0.000 0.447 278 A N 0.204 123.095 122.820 0.119 0.000 2.387 278 A HA 0.770 5.090 4.320 -0.000 0.000 0.303 278 A C -2.542 175.087 177.584 0.075 0.000 1.145 278 A CA -1.934 50.159 52.037 0.094 0.000 0.801 278 A CB 1.072 20.130 19.000 0.096 0.000 1.342 278 A HN -0.068 nan 8.150 nan 0.000 0.440 279 P HA 0.225 nan 4.420 nan 0.000 0.265 279 P C -0.696 176.701 177.300 0.162 0.000 1.222 279 P CA 0.718 63.890 63.100 0.119 0.000 0.767 279 P CB 0.483 32.325 31.700 0.236 0.000 0.801 280 T N 4.515 119.023 114.554 -0.075 0.000 2.812 280 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 280 T C -0.534 173.954 174.700 -0.353 0.000 0.990 280 T CA -0.117 61.954 62.100 -0.049 0.000 0.960 280 T CB 0.359 69.211 68.868 -0.026 0.000 0.948 280 T HN 0.030 nan 8.240 nan 0.000 0.438 281 F N 1.401 121.308 119.950 -0.070 0.000 2.593 281 F HA 0.814 5.341 4.527 -0.000 0.000 0.320 281 F C -0.070 175.648 175.800 -0.136 0.000 1.060 281 F CA -1.028 56.898 58.000 -0.124 0.000 0.940 281 F CB 1.873 40.773 39.000 -0.168 0.000 1.268 281 F HN 0.304 nan 8.300 nan 0.000 0.475 282 V N 1.828 121.704 119.914 -0.063 0.000 2.971 282 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 282 V C -2.173 173.796 176.094 -0.208 0.000 1.130 282 V CA -0.649 61.567 62.300 -0.139 0.000 0.964 282 V CB 2.214 33.890 31.823 -0.245 0.000 1.029 282 V HN 0.584 nan 8.190 nan 0.000 0.427 283 Y N 4.621 124.794 120.300 -0.211 0.000 2.334 283 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 283 Y C 0.150 175.984 175.900 -0.110 0.000 0.960 283 Y CA -0.624 57.381 58.100 -0.158 0.000 1.164 283 Y CB 1.608 40.035 38.460 -0.056 0.000 1.155 283 Y HN 0.740 nan 8.280 nan 0.000 0.478 284 Q N 6.782 126.695 119.800 0.188 0.000 2.389 284 Q HA 0.448 4.788 4.340 -0.000 0.000 0.244 284 Q C -0.498 175.795 176.000 0.489 0.000 1.056 284 Q CA -0.537 55.447 55.803 0.301 0.000 0.908 284 Q CB 0.359 29.282 28.738 0.309 0.000 1.273 284 Q HN 0.666 nan 8.270 nan 0.000 0.471 285 V N 1.335 121.490 119.914 0.403 0.000 3.385 285 V HA 0.184 4.304 4.120 -0.000 0.000 0.301 285 V C 1.419 177.797 176.094 0.472 0.000 1.082 285 V CA 0.462 62.971 62.300 0.349 0.000 1.085 285 V CB 1.062 32.994 31.823 0.182 0.000 1.152 285 V HN 0.911 nan 8.190 nan 0.000 0.465 286 S N 1.279 117.234 115.700 0.424 0.000 2.372 286 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 286 S C 1.943 176.706 174.600 0.273 0.000 1.044 286 S CA 1.614 59.952 58.200 0.230 0.000 1.050 286 S CB -1.625 61.693 63.200 0.197 0.000 0.901 286 S HN 1.605 nan 8.310 nan 0.000 0.447 287 G N 1.408 110.393 108.800 0.309 0.000 2.422 287 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 287 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 287 G C 1.376 176.508 174.900 0.386 0.000 1.146 287 G CA 0.838 46.136 45.100 0.330 0.000 0.769 287 G HN 0.678 nan 8.290 nan 0.000 0.547 288 E N -0.761 119.678 120.200 0.399 0.000 2.047 288 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 288 E C 2.064 178.982 176.600 0.531 0.000 0.987 288 E CA 0.891 57.549 56.400 0.430 0.000 0.799 288 E CB -0.279 29.647 29.700 0.377 0.000 0.752 288 E HN 0.558 nan 8.360 nan 0.000 0.449 289 Y N 1.506 121.987 120.300 0.302 0.000 2.097 289 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 289 Y C 2.284 178.281 175.900 0.161 0.000 1.152 289 Y CA 1.720 59.880 58.100 0.100 0.000 1.136 289 Y CB -0.437 37.958 38.460 -0.108 0.000 0.975 289 Y HN 0.004 nan 8.280 nan 0.000 0.498 290 A N 1.419 124.400 122.820 0.269 0.000 1.883 290 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 290 A C 2.420 180.063 177.584 0.099 0.000 1.186 290 A CA 2.533 54.660 52.037 0.149 0.000 0.624 290 A CB -1.156 17.939 19.000 0.159 0.000 0.822 290 A HN 0.755 nan 8.150 nan 0.000 0.444 291 M N -1.851 117.844 119.600 0.159 0.000 2.175 291 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 291 M C 1.913 178.237 176.300 0.041 0.000 1.063 291 M CA 2.325 57.685 55.300 0.100 0.000 1.119 291 M CB -0.807 31.863 32.600 0.118 0.000 1.377 291 M HN 0.425 nan 8.290 nan 0.000 0.415 292 H N 0.330 119.470 119.070 0.117 0.000 2.299 292 H HA -0.026 4.530 4.556 0.000 0.000 0.302 292 H C 2.069 177.431 175.328 0.058 0.000 1.078 292 H CA 2.438 58.558 56.048 0.121 0.000 1.323 292 H CB -0.220 29.685 29.762 0.237 0.000 1.381 292 H HN 0.371 nan 8.280 nan 0.000 0.498 293 M N 0.322 119.987 119.600 0.109 0.000 2.213 293 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 293 M C 2.280 178.555 176.300 -0.041 0.000 1.062 293 M CA 1.565 56.853 55.300 -0.019 0.000 1.105 293 M CB -0.431 32.005 32.600 -0.273 0.000 1.385 293 M HN 0.316 nan 8.290 nan 0.000 0.417 294 G N -0.868 107.903 108.800 -0.049 0.000 2.421 294 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 294 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 294 G C 1.539 176.311 174.900 -0.214 0.000 1.171 294 G CA 0.904 45.936 45.100 -0.113 0.000 0.775 294 G HN 0.635 nan 8.290 nan 0.000 0.543 295 A N 0.560 123.318 122.820 -0.104 0.000 1.930 295 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 295 A C 2.402 179.925 177.584 -0.101 0.000 1.175 295 A CA 1.148 53.141 52.037 -0.073 0.000 0.627 295 A CB -0.316 18.758 19.000 0.124 0.000 0.815 295 A HN 0.374 nan 8.150 nan 0.000 0.443 296 I N -0.544 120.001 120.570 -0.042 0.000 2.179 296 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 296 I C 2.775 178.841 176.117 -0.086 0.000 1.088 296 I CA 1.507 62.791 61.300 -0.028 0.000 1.357 296 I CB -0.387 37.620 38.000 0.011 0.000 1.051 296 I HN 0.431 nan 8.210 nan 0.000 0.409 297 Q N 0.341 120.068 119.800 -0.121 0.000 2.167 297 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 297 Q C 1.663 177.529 176.000 -0.222 0.000 0.970 297 Q CA 1.105 56.828 55.803 -0.133 0.000 0.855 297 Q CB -0.145 28.524 28.738 -0.115 0.000 0.911 297 Q HN 0.481 nan 8.270 nan 0.000 0.438 298 N N -0.347 118.102 118.700 -0.418 0.000 2.550 298 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 298 N C 0.820 176.075 175.510 -0.425 0.000 1.110 298 N CA 1.062 53.714 53.050 -0.664 0.000 0.912 298 N CB 0.334 37.845 38.487 -1.626 0.000 0.968 298 N HN 0.404 nan 8.380 nan 0.000 0.448 299 G N -0.454 108.226 108.800 -0.201 0.000 2.160 299 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 299 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 299 G C 0.539 175.554 174.900 0.192 0.000 1.008 299 G CA 0.324 45.426 45.100 0.003 0.000 0.724 299 G HN 0.299 nan 8.290 nan 0.000 0.514 300 W N -0.528 120.770 121.300 -0.004 0.000 2.640 300 W HA 0.517 5.177 4.660 -0.000 0.000 0.268 300 W C 1.336 177.847 176.519 -0.013 0.000 1.263 300 W CA 0.143 57.482 57.345 -0.010 0.000 1.344 300 W CB -0.156 29.296 29.460 -0.014 0.000 1.093 300 W HN 0.222 nan 8.180 nan 0.000 0.603 301 L N -0.354 120.992 121.223 0.204 0.000 2.401 301 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 301 L C 0.296 177.204 176.870 0.064 0.000 0.991 301 L CA -1.131 53.775 54.840 0.110 0.000 0.818 301 L CB 1.516 43.631 42.059 0.094 0.000 1.321 301 L HN -0.341 nan 8.230 nan 0.000 0.413 302 A N 1.271 124.116 122.820 0.043 0.000 2.366 302 A HA 0.194 4.514 4.320 -0.000 0.000 0.249 302 A C 0.894 178.480 177.584 0.003 0.000 1.084 302 A CA -0.108 51.941 52.037 0.021 0.000 0.794 302 A CB 0.317 19.325 19.000 0.013 0.000 1.034 302 A HN 0.928 nan 8.150 nan 0.000 0.491 303 E N 0.547 120.742 120.200 -0.009 0.000 2.265 303 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 303 E C 2.055 178.615 176.600 -0.066 0.000 0.996 303 E CA 1.251 57.629 56.400 -0.036 0.000 0.832 303 E CB -0.083 29.603 29.700 -0.023 0.000 0.756 303 E HN 0.890 nan 8.360 nan 0.000 0.491 304 S N 0.238 115.913 115.700 -0.043 0.000 2.440 304 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 304 S C 2.038 176.597 174.600 -0.068 0.000 1.010 304 S CA 0.857 59.027 58.200 -0.050 0.000 0.972 304 S CB -0.317 62.865 63.200 -0.029 0.000 0.774 304 S HN 0.146 nan 8.310 nan 0.000 0.501 305 V N 1.475 121.356 119.914 -0.056 0.000 2.594 305 V HA -0.088 4.032 4.120 -0.000 0.000 0.253 305 V C 2.041 178.044 176.094 -0.153 0.000 1.069 305 V CA 1.549 63.825 62.300 -0.041 0.000 1.082 305 V CB -0.567 31.293 31.823 0.061 0.000 0.680 305 V HN 0.609 nan 8.190 nan 0.000 0.469 306 I N -0.786 119.617 120.570 -0.278 0.000 2.133 306 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 306 I C 2.300 178.235 176.117 -0.304 0.000 1.074 306 I CA 1.750 62.733 61.300 -0.528 0.000 1.342 306 I CB -0.355 37.234 38.000 -0.684 0.000 1.053 306 I HN 0.231 nan 8.210 nan 0.000 0.404 307 L N 0.376 121.487 121.223 -0.186 0.000 2.131 307 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 307 L C 2.591 179.402 176.870 -0.098 0.000 1.092 307 L CA 1.374 56.150 54.840 -0.107 0.000 0.759 307 L CB -0.560 41.457 42.059 -0.069 0.000 0.903 307 L HN 0.368 nan 8.230 nan 0.000 0.435 308 E N 0.196 120.333 120.200 -0.104 0.000 2.051 308 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 308 E C 2.278 178.797 176.600 -0.136 0.000 0.991 308 E CA 1.705 58.048 56.400 -0.095 0.000 0.799 308 E CB 0.076 29.735 29.700 -0.068 0.000 0.748 308 E HN 0.514 nan 8.360 nan 0.000 0.449 309 S N 0.313 115.910 115.700 -0.172 0.000 2.382 309 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 309 S C 2.060 176.476 174.600 -0.306 0.000 1.027 309 S CA 0.963 59.010 58.200 -0.254 0.000 0.991 309 S CB -0.468 62.545 63.200 -0.313 0.000 0.823 309 S HN 0.299 nan 8.310 nan 0.000 0.469 310 L N 0.898 122.057 121.223 -0.107 0.000 2.131 310 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 310 L C 2.953 179.837 176.870 0.024 0.000 1.087 310 L CA 1.355 56.241 54.840 0.077 0.000 0.767 310 L CB -1.207 40.913 42.059 0.101 0.000 0.917 310 L HN 0.328 nan 8.230 nan 0.000 0.441 311 T N 0.254 114.778 114.554 -0.050 0.000 2.759 311 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 311 T C 2.055 176.705 174.700 -0.083 0.000 1.042 311 T CA 1.304 63.376 62.100 -0.048 0.000 1.140 311 T CB -0.207 68.627 68.868 -0.057 0.000 0.864 311 T HN 0.443 nan 8.240 nan 0.000 0.455 312 A N 1.180 123.885 122.820 -0.191 0.000 1.917 312 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 312 A C 1.916 179.383 177.584 -0.196 0.000 1.182 312 A CA 1.556 53.445 52.037 -0.247 0.000 0.633 312 A CB -1.005 17.770 19.000 -0.376 0.000 0.819 312 A HN 0.473 nan 8.150 nan 0.000 0.448 313 F N 0.383 120.325 119.950 -0.013 0.000 2.171 313 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 313 F C 2.341 178.121 175.800 -0.033 0.000 1.090 313 F CA 1.404 59.395 58.000 -0.015 0.000 1.293 313 F CB -0.342 38.650 39.000 -0.013 0.000 1.013 313 F HN 0.072 nan 8.300 nan 0.000 0.486 314 K N 0.290 120.764 120.400 0.125 0.000 2.026 314 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 314 K C 2.228 178.839 176.600 0.018 0.000 1.048 314 K CA 1.115 57.429 56.287 0.044 0.000 0.929 314 K CB -0.715 31.797 32.500 0.021 0.000 0.713 314 K HN 0.232 nan 8.250 nan 0.000 0.439 315 R N 0.793 121.294 120.500 0.003 0.000 2.096 315 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 315 R C 2.014 178.315 176.300 0.002 0.000 1.127 315 R CA 1.426 57.520 56.100 -0.009 0.000 0.968 315 R CB -0.172 30.110 30.300 -0.029 0.000 0.861 315 R HN 0.163 nan 8.270 nan 0.000 0.440 316 A N -0.715 122.117 122.820 0.020 0.000 2.119 316 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 316 A C 1.475 179.083 177.584 0.041 0.000 1.153 316 A CA 1.313 53.373 52.037 0.037 0.000 0.692 316 A CB -0.124 18.919 19.000 0.072 0.000 0.799 316 A HN 0.633 nan 8.150 nan 0.000 0.458 317 G N -2.872 105.946 108.800 0.030 0.000 2.227 317 G HA2 0.224 4.184 3.960 -0.000 0.000 0.168 317 G HA3 0.224 4.184 3.960 -0.000 0.000 0.168 317 G C 0.336 175.224 174.900 -0.021 0.000 1.006 317 G CA 0.030 45.135 45.100 0.008 0.000 0.684 317 G HN 1.421 nan 8.290 nan 0.000 0.489 318 A N 0.489 123.301 122.820 -0.013 0.000 2.477 318 A HA 0.539 4.859 4.320 -0.000 0.000 0.246 318 A C 1.142 178.610 177.584 -0.192 0.000 1.078 318 A CA 0.852 52.825 52.037 -0.106 0.000 0.770 318 A CB 0.320 19.277 19.000 -0.073 0.000 1.011 318 A HN 0.178 nan 8.150 nan 0.000 0.494 319 D N 1.462 121.629 120.400 -0.388 0.000 2.183 319 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 319 D C 0.923 176.932 176.300 -0.485 0.000 0.962 319 D CA 1.722 55.460 54.000 -0.437 0.000 0.849 319 D CB 0.306 40.775 40.800 -0.551 0.000 0.978 319 D HN 0.690 nan 8.370 nan 0.000 0.488 320 G N -0.030 108.332 108.800 -0.730 0.000 2.690 320 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 320 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 320 G C -1.411 173.389 174.900 -0.166 0.000 1.399 320 G CA -0.582 44.329 45.100 -0.315 0.000 0.890 320 G HN -0.014 nan 8.290 nan 0.000 0.485 321 I N 0.659 121.173 120.570 -0.095 0.000 2.478 321 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 321 I C -0.952 175.031 176.117 -0.224 0.000 1.042 321 I CA -0.674 60.503 61.300 -0.205 0.000 1.067 321 I CB 2.228 40.117 38.000 -0.185 0.000 1.233 321 I HN 0.121 nan 8.210 nan 0.000 0.431 322 L N 5.493 126.506 121.223 -0.351 0.000 2.325 322 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 322 L C 0.393 176.956 176.870 -0.510 0.000 1.089 322 L CA 0.465 54.966 54.840 -0.565 0.000 0.836 322 L CB 0.704 42.148 42.059 -1.026 0.000 1.184 322 L HN 0.623 nan 8.230 nan 0.000 0.444 323 T N 1.446 115.746 114.554 -0.423 0.000 3.032 323 T HA 0.358 4.708 4.350 -0.000 0.000 0.312 323 T C 0.570 175.074 174.700 -0.327 0.000 1.078 323 T CA -0.382 61.577 62.100 -0.235 0.000 1.028 323 T CB 0.472 69.362 68.868 0.037 0.000 1.091 323 T HN 0.372 nan 8.240 nan 0.000 0.457 324 Y N 2.911 123.139 120.300 -0.121 0.000 2.574 324 Y HA 0.166 4.716 4.550 0.000 0.000 0.294 324 Y C 1.335 177.114 175.900 -0.201 0.000 1.142 324 Y CA 0.410 58.313 58.100 -0.328 0.000 1.314 324 Y CB -0.342 37.658 38.460 -0.767 0.000 0.991 324 Y HN 0.649 nan 8.280 nan 0.000 0.555 325 F N -0.780 119.327 119.950 0.262 0.000 2.802 325 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 325 F C 2.121 177.963 175.800 0.069 0.000 1.168 325 F CA 0.100 58.233 58.000 0.222 0.000 1.433 325 F CB -0.786 38.333 39.000 0.198 0.000 1.115 325 F HN 0.036 nan 8.300 nan 0.000 0.582 326 A N 0.294 123.174 122.820 0.101 0.000 1.940 326 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 326 A C 2.404 179.999 177.584 0.018 0.000 1.176 326 A CA 1.901 53.939 52.037 0.002 0.000 0.631 326 A CB -0.539 18.374 19.000 -0.145 0.000 0.814 326 A HN 0.373 nan 8.150 nan 0.000 0.446 327 K N -0.668 119.746 120.400 0.022 0.000 2.031 327 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 327 K C 2.277 178.960 176.600 0.139 0.000 1.049 327 K CA 1.411 57.755 56.287 0.095 0.000 0.939 327 K CB -0.217 32.387 32.500 0.172 0.000 0.717 327 K HN 0.626 nan 8.250 nan 0.000 0.438 328 Q N -0.066 119.845 119.800 0.185 0.000 2.030 328 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 328 Q C 2.140 178.210 176.000 0.116 0.000 0.986 328 Q CA 1.895 57.806 55.803 0.180 0.000 0.843 328 Q CB -0.226 28.683 28.738 0.284 0.000 0.904 328 Q HN 0.422 nan 8.270 nan 0.000 0.420 329 A N 0.903 123.793 122.820 0.116 0.000 1.898 329 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 329 A C 2.292 179.905 177.584 0.049 0.000 1.181 329 A CA 1.532 53.605 52.037 0.060 0.000 0.620 329 A CB -0.804 18.234 19.000 0.063 0.000 0.819 329 A HN 0.411 nan 8.150 nan 0.000 0.442 330 A N -0.189 122.664 122.820 0.055 0.000 1.933 330 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 330 A C 1.914 179.529 177.584 0.051 0.000 1.175 330 A CA 1.683 53.748 52.037 0.046 0.000 0.628 330 A CB -0.487 18.542 19.000 0.049 0.000 0.814 330 A HN 0.653 nan 8.150 nan 0.000 0.444 331 E N -0.416 119.822 120.200 0.065 0.000 2.047 331 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 331 E C 2.326 178.951 176.600 0.043 0.000 0.987 331 E CA 1.379 57.814 56.400 0.059 0.000 0.799 331 E CB -0.215 29.529 29.700 0.073 0.000 0.752 331 E HN 0.737 nan 8.360 nan 0.000 0.449 332 Q N 0.409 120.232 119.800 0.038 0.000 2.084 332 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 332 Q C 2.369 178.381 176.000 0.019 0.000 0.978 332 Q CA 1.103 56.920 55.803 0.024 0.000 0.844 332 Q CB -0.137 28.608 28.738 0.012 0.000 0.898 332 Q HN 0.297 nan 8.270 nan 0.000 0.426 333 L N 0.180 121.415 121.223 0.020 0.000 2.093 333 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 333 L C 2.638 179.520 176.870 0.019 0.000 1.085 333 L CA 0.963 55.813 54.840 0.016 0.000 0.755 333 L CB -0.431 41.638 42.059 0.015 0.000 0.904 333 L HN 0.166 nan 8.230 nan 0.000 0.435 334 R N 0.353 120.867 120.500 0.024 0.000 2.120 334 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 334 R C 2.432 178.745 176.300 0.021 0.000 1.123 334 R CA 1.528 57.642 56.100 0.024 0.000 0.975 334 R CB -0.026 30.292 30.300 0.030 0.000 0.866 334 R HN 0.274 nan 8.270 nan 0.000 0.446 335 R N -0.970 119.543 120.500 0.021 0.000 2.090 335 R HA 0.094 4.434 4.340 -0.000 0.000 0.219 335 R C 0.245 176.554 176.300 0.016 0.000 1.100 335 R CA 1.034 57.145 56.100 0.019 0.000 0.991 335 R CB 0.491 30.803 30.300 0.021 0.000 0.893 335 R HN 0.313 nan 8.270 nan 0.000 0.443 336 G N 0.000 108.809 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925