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 1wmk_1_C DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.686 176.600 0.144 0.000 1.382 2 E CA 0.000 56.479 56.400 0.131 0.000 0.976 2 E CB 0.000 29.804 29.700 0.173 0.000 0.812 3 P HA 0.491 nan 4.420 nan 0.000 0.251 3 P C -1.011 176.132 177.300 -0.263 0.000 1.718 3 P CA 0.008 63.056 63.100 -0.086 0.000 1.119 3 P CB -0.490 31.107 31.700 -0.172 0.000 1.762 4 F N 0.524 120.422 119.950 -0.086 0.000 2.626 4 F HA 0.425 4.952 4.527 -0.000 0.000 0.311 4 F C 0.558 176.288 175.800 -0.117 0.000 1.088 4 F CA -0.915 57.021 58.000 -0.106 0.000 0.949 4 F CB 2.490 41.447 39.000 -0.071 0.000 1.322 4 F HN -0.157 nan 8.300 nan 0.000 0.461 5 K N 0.996 121.410 120.400 0.023 0.000 2.159 5 K HA 0.306 4.626 4.320 -0.001 0.000 0.266 5 K C -0.505 176.130 176.600 0.060 0.000 0.975 5 K CA -0.727 55.521 56.287 -0.065 0.000 0.865 5 K CB 1.740 34.034 32.500 -0.343 0.000 1.087 5 K HN 0.443 nan 8.250 nan 0.000 0.446 6 Q N 2.362 122.209 119.800 0.078 0.000 2.286 6 Q HA 0.078 4.418 4.340 -0.001 0.000 0.281 6 Q C -1.001 175.093 176.000 0.157 0.000 0.897 6 Q CA 0.063 55.933 55.803 0.111 0.000 1.023 6 Q CB 0.399 29.185 28.738 0.080 0.000 1.151 6 Q HN 0.378 nan 8.270 nan 0.000 0.445 7 Q N 0.032 119.972 119.800 0.234 0.000 2.266 7 Q HA 0.385 4.725 4.340 -0.001 0.000 0.261 7 Q C -0.963 175.225 176.000 0.313 0.000 0.985 7 Q CA -0.523 55.465 55.803 0.308 0.000 0.873 7 Q CB 1.557 30.519 28.738 0.373 0.000 1.306 7 Q HN 0.045 nan 8.270 nan 0.000 0.447 8 K N 0.764 121.319 120.400 0.259 0.000 2.379 8 K HA 0.046 4.366 4.320 -0.001 0.000 0.284 8 K C 0.424 177.104 176.600 0.134 0.000 1.044 8 K CA -0.135 56.258 56.287 0.177 0.000 0.974 8 K CB 0.880 33.464 32.500 0.140 0.000 0.962 8 K HN 0.354 nan 8.250 nan 0.000 0.474 9 V N 3.334 123.248 119.914 0.001 0.000 3.217 9 V HA -0.133 3.987 4.120 -0.001 0.000 0.264 9 V C 1.138 177.268 176.094 0.060 0.000 1.135 9 V CA 1.663 63.848 62.300 -0.192 0.000 1.142 9 V CB -0.276 31.396 31.823 -0.252 0.000 0.754 9 V HN 0.695 nan 8.190 nan 0.000 0.484 10 E N -0.192 120.072 120.200 0.106 0.000 2.216 10 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 10 E C 1.841 178.489 176.600 0.080 0.000 0.988 10 E CA 0.995 57.461 56.400 0.110 0.000 0.834 10 E CB -0.139 29.611 29.700 0.083 0.000 0.772 10 E HN 0.573 nan 8.360 nan 0.000 0.479 11 D N -0.807 119.634 120.400 0.069 0.000 2.269 11 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 11 D C 0.922 177.085 176.300 -0.227 0.000 0.963 11 D CA 0.830 54.787 54.000 -0.071 0.000 0.864 11 D CB 0.114 40.853 40.800 -0.102 0.000 0.936 11 D HN 0.224 nan 8.370 nan 0.000 0.505 12 F N -1.274 118.659 119.950 -0.029 0.000 2.653 12 F HA 0.155 4.682 4.527 -0.001 0.000 0.288 12 F C 0.245 175.869 175.800 -0.293 0.000 1.121 12 F CA 0.033 57.958 58.000 -0.125 0.000 1.384 12 F CB 0.516 39.476 39.000 -0.067 0.000 1.115 12 F HN -0.215 nan 8.300 nan 0.000 0.599 13 Y N 0.071 120.434 120.300 0.106 0.000 2.442 13 Y HA 0.340 4.890 4.550 -0.001 0.000 0.344 13 Y C -0.661 175.276 175.900 0.061 0.000 0.976 13 Y CA -1.609 56.537 58.100 0.077 0.000 1.040 13 Y CB 1.136 39.625 38.460 0.047 0.000 1.228 13 Y HN -0.251 nan 8.280 nan 0.000 0.451 14 D N 4.214 124.726 120.400 0.187 0.000 2.313 14 D HA 0.328 4.968 4.640 -0.001 0.000 0.239 14 D C -0.083 176.312 176.300 0.159 0.000 1.142 14 D CA 0.029 54.110 54.000 0.135 0.000 0.847 14 D CB 1.258 42.105 40.800 0.079 0.000 1.082 14 D HN 0.412 nan 8.370 nan 0.000 0.480 15 I N 1.107 121.771 120.570 0.157 0.000 2.662 15 I HA 0.409 4.579 4.170 -0.001 0.000 0.291 15 I C 1.460 177.646 176.117 0.115 0.000 1.046 15 I CA -0.060 61.341 61.300 0.169 0.000 1.361 15 I CB 1.326 39.448 38.000 0.203 0.000 1.429 15 I HN 0.374 nan 8.210 nan 0.000 0.558 16 G N 2.888 111.755 108.800 0.112 0.000 3.354 16 G HA2 0.194 4.154 3.960 -0.001 0.000 0.174 16 G HA3 0.194 4.154 3.960 -0.001 0.000 0.174 16 G C -0.855 174.088 174.900 0.072 0.000 1.140 16 G CA -0.370 44.777 45.100 0.078 0.000 0.897 16 G HN 0.577 nan 8.290 nan 0.000 0.685 17 E N 1.072 121.310 120.200 0.064 0.000 2.415 17 E HA 0.080 4.430 4.350 -0.001 0.000 0.263 17 E C -0.286 176.355 176.600 0.069 0.000 0.995 17 E CA -0.006 56.428 56.400 0.056 0.000 0.915 17 E CB 0.505 30.235 29.700 0.050 0.000 0.951 17 E HN 0.329 nan 8.360 nan 0.000 0.449 18 E N 4.940 125.175 120.200 0.058 0.000 2.104 18 E HA -0.032 4.318 4.350 -0.001 0.000 0.278 18 E C 0.614 177.252 176.600 0.063 0.000 1.127 18 E CA -0.325 56.115 56.400 0.066 0.000 0.897 18 E CB 0.594 30.322 29.700 0.047 0.000 1.043 18 E HN 0.588 nan 8.360 nan 0.000 0.410 19 L N 4.479 125.748 121.223 0.075 0.000 2.005 19 L HA 0.101 4.440 4.340 -0.001 0.000 0.207 19 L C 0.861 177.769 176.870 0.064 0.000 1.072 19 L CA 1.903 56.784 54.840 0.069 0.000 0.744 19 L CB 0.152 42.256 42.059 0.076 0.000 0.895 19 L HN 0.628 nan 8.230 nan 0.000 0.433 20 G N -1.274 107.568 108.800 0.069 0.000 2.378 20 G HA2 0.382 4.341 3.960 -0.001 0.000 0.306 20 G HA3 0.382 4.341 3.960 -0.001 0.000 0.306 20 G C -1.183 173.757 174.900 0.066 0.000 1.413 20 G CA 0.003 45.140 45.100 0.061 0.000 1.123 20 G HN 0.235 nan 8.290 nan 0.000 0.587 21 S N 1.511 117.243 115.700 0.053 0.000 2.537 21 S HA 0.774 5.243 4.470 -0.001 0.000 0.275 21 S C 1.173 175.799 174.600 0.042 0.000 1.272 21 S CA 0.162 58.393 58.200 0.053 0.000 1.050 21 S CB 1.990 65.211 63.200 0.034 0.000 0.961 21 S HN 1.232 nan 8.310 nan 0.000 0.496 22 G N 1.224 110.056 108.800 0.054 0.000 3.224 22 G HA2 0.242 4.201 3.960 -0.001 0.000 0.161 22 G HA3 0.242 4.201 3.960 -0.001 0.000 0.161 22 G C 0.536 175.428 174.900 -0.014 0.000 1.872 22 G CA 0.069 45.197 45.100 0.046 0.000 1.012 22 G HN 0.730 nan 8.290 nan 0.000 0.504 23 Q N -1.725 118.046 119.800 -0.049 0.000 2.620 23 Q HA 0.243 4.583 4.340 -0.001 0.000 0.232 23 Q C 1.870 177.625 176.000 -0.407 0.000 0.836 23 Q CA 0.139 55.769 55.803 -0.289 0.000 0.938 23 Q CB 0.627 29.092 28.738 -0.455 0.000 1.242 23 Q HN 0.439 nan 8.270 nan 0.000 0.624 24 F N 0.348 120.323 119.950 0.042 0.000 2.727 24 F HA 0.463 4.990 4.527 -0.001 0.000 0.302 24 F C 0.439 176.274 175.800 0.058 0.000 1.097 24 F CA -0.227 57.799 58.000 0.043 0.000 1.330 24 F CB 1.053 40.075 39.000 0.037 0.000 1.084 24 F HN -0.078 nan 8.300 nan 0.000 0.578 25 A N 0.232 123.164 122.820 0.186 0.000 2.549 25 A HA 0.767 5.086 4.320 -0.001 0.000 0.297 25 A C -1.416 176.248 177.584 0.132 0.000 1.061 25 A CA -0.479 51.659 52.037 0.168 0.000 0.690 25 A CB 1.064 20.170 19.000 0.176 0.000 1.287 25 A HN 0.040 nan 8.150 nan 0.000 0.402 26 I N 1.330 121.995 120.570 0.159 0.000 2.389 26 I HA 0.435 4.605 4.170 -0.001 0.000 0.288 26 I C -0.492 175.758 176.117 0.221 0.000 0.999 26 I CA -0.429 60.959 61.300 0.146 0.000 1.129 26 I CB 2.067 40.124 38.000 0.095 0.000 1.288 26 I HN 0.334 nan 8.210 nan 0.000 0.444 27 V N 6.631 126.646 119.914 0.168 0.000 2.370 27 V HA 0.454 4.574 4.120 -0.001 0.000 0.279 27 V C 0.024 176.220 176.094 0.171 0.000 1.029 27 V CA -0.783 61.617 62.300 0.166 0.000 0.870 27 V CB 0.923 32.815 31.823 0.115 0.000 0.984 27 V HN 0.574 nan 8.190 nan 0.000 0.451 28 K N 3.474 124.007 120.400 0.222 0.000 2.376 28 K HA 0.391 4.711 4.320 -0.001 0.000 0.257 28 K C -0.340 176.353 176.600 0.156 0.000 0.939 28 K CA -0.898 55.510 56.287 0.202 0.000 0.809 28 K CB 2.374 35.049 32.500 0.290 0.000 1.121 28 K HN 0.577 nan 8.250 nan 0.000 0.425 29 K N 4.074 124.545 120.400 0.119 0.000 2.361 29 K HA -0.005 4.315 4.320 -0.001 0.000 0.283 29 K C 0.177 176.848 176.600 0.119 0.000 1.078 29 K CA -0.213 56.136 56.287 0.103 0.000 1.041 29 K CB -0.254 32.294 32.500 0.080 0.000 0.932 29 K HN 0.745 nan 8.250 nan 0.000 0.462 30 C N 2.702 122.081 119.300 0.131 0.000 2.576 30 C HA 0.759 5.219 4.460 -0.001 0.000 0.394 30 C C -0.232 174.870 174.990 0.188 0.000 1.876 30 C CA -0.972 58.147 59.018 0.167 0.000 1.858 30 C CB 0.902 28.736 27.740 0.157 0.000 1.943 30 C HN 1.038 nan 8.230 nan 0.000 0.479 31 R N 0.061 120.713 120.500 0.253 0.000 2.594 31 R HA 0.360 4.700 4.340 -0.001 0.000 0.265 31 R C -1.499 174.952 176.300 0.251 0.000 1.070 31 R CA -0.184 56.049 56.100 0.221 0.000 0.909 31 R CB 1.485 31.850 30.300 0.108 0.000 1.243 31 R HN 0.967 nan 8.270 nan 0.000 0.455 32 E N 2.472 122.778 120.200 0.177 0.000 2.338 32 E HA 0.091 4.440 4.350 -0.001 0.000 0.272 32 E C 0.252 176.793 176.600 -0.099 0.000 1.029 32 E CA -0.088 56.231 56.400 -0.136 0.000 0.872 32 E CB 1.180 30.828 29.700 -0.087 0.000 1.015 32 E HN 0.454 nan 8.360 nan 0.000 0.417 33 K N 1.392 121.694 120.400 -0.163 0.000 2.062 33 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 33 K C 2.070 178.629 176.600 -0.067 0.000 1.051 33 K CA 1.523 57.755 56.287 -0.092 0.000 0.941 33 K CB 0.030 32.460 32.500 -0.115 0.000 0.719 33 K HN 0.541 nan 8.250 nan 0.000 0.440 34 S N 0.174 115.833 115.700 -0.068 0.000 2.387 34 S HA -0.103 4.367 4.470 -0.001 0.000 0.226 34 S C 2.047 176.647 174.600 -0.000 0.000 1.026 34 S CA 1.544 59.730 58.200 -0.024 0.000 0.972 34 S CB -0.348 62.858 63.200 0.010 0.000 0.814 34 S HN 0.381 nan 8.310 nan 0.000 0.477 35 T N -3.593 110.967 114.554 0.010 0.000 3.001 35 T HA 0.501 4.850 4.350 -0.001 0.000 0.251 35 T C 1.605 176.315 174.700 0.016 0.000 1.040 35 T CA 0.695 62.814 62.100 0.031 0.000 0.985 35 T CB -0.125 68.790 68.868 0.078 0.000 1.011 35 T HN 1.201 nan 8.240 nan 0.000 0.509 36 G N 1.673 110.476 108.800 0.006 0.000 2.166 36 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 36 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 36 G C -0.055 174.834 174.900 -0.019 0.000 0.986 36 G CA 0.409 45.507 45.100 -0.002 0.000 0.683 36 G HN 0.653 nan 8.290 nan 0.000 0.527 37 L N 0.912 122.122 121.223 -0.021 0.000 2.349 37 L HA 0.315 4.655 4.340 -0.001 0.000 0.275 37 L C 0.729 177.450 176.870 -0.249 0.000 1.115 37 L CA -0.675 54.072 54.840 -0.156 0.000 0.820 37 L CB 0.694 42.641 42.059 -0.187 0.000 1.135 37 L HN 0.117 nan 8.230 nan 0.000 0.445 38 E N 3.384 123.394 120.200 -0.317 0.000 2.299 38 E HA 0.144 4.493 4.350 -0.001 0.000 0.272 38 E C -1.280 175.057 176.600 -0.440 0.000 1.043 38 E CA 0.376 56.632 56.400 -0.239 0.000 0.895 38 E CB 0.663 30.267 29.700 -0.159 0.000 1.011 38 E HN 0.270 nan 8.360 nan 0.000 0.432 39 Y N -0.117 120.189 120.300 0.011 0.000 2.609 39 Y HA 0.482 5.031 4.550 -0.001 0.000 0.342 39 Y C 0.173 176.072 175.900 -0.003 0.000 1.058 39 Y CA -0.976 57.114 58.100 -0.017 0.000 1.055 39 Y CB 1.608 40.035 38.460 -0.055 0.000 1.292 39 Y HN 0.510 nan 8.280 nan 0.000 0.476 40 A N 0.878 123.816 122.820 0.197 0.000 2.295 40 A HA 0.903 5.222 4.320 -0.001 0.000 0.318 40 A C -1.067 176.518 177.584 0.003 0.000 1.134 40 A CA -0.187 51.907 52.037 0.094 0.000 0.827 40 A CB 0.457 19.510 19.000 0.088 0.000 1.136 40 A HN 0.966 nan 8.150 nan 0.000 0.493 41 A N 1.506 124.304 122.820 -0.037 0.000 2.411 41 A HA 0.583 4.903 4.320 -0.001 0.000 0.285 41 A C -0.468 176.993 177.584 -0.205 0.000 1.129 41 A CA -0.511 51.399 52.037 -0.212 0.000 0.736 41 A CB 0.608 19.421 19.000 -0.312 0.000 1.186 41 A HN 0.749 nan 8.150 nan 0.000 0.445 42 K N 3.404 123.686 120.400 -0.196 0.000 2.257 42 K HA 0.430 4.750 4.320 -0.001 0.000 0.270 42 K C -1.441 175.090 176.600 -0.114 0.000 1.098 42 K CA -0.353 55.899 56.287 -0.058 0.000 0.943 42 K CB 0.005 32.510 32.500 0.009 0.000 1.316 42 K HN 0.526 nan 8.250 nan 0.000 0.447 43 F N 5.688 125.667 119.950 0.047 0.000 2.468 43 F HA 0.198 4.725 4.527 0.000 0.000 0.356 43 F C 0.395 176.233 175.800 0.063 0.000 1.167 43 F CA -0.264 57.766 58.000 0.050 0.000 1.135 43 F CB 0.179 39.204 39.000 0.041 0.000 1.197 43 F HN 0.270 nan 8.300 nan 0.000 0.569 44 I N 3.755 124.439 120.570 0.190 0.000 2.331 44 I HA 0.186 4.356 4.170 -0.001 0.000 0.292 44 I C 0.140 176.349 176.117 0.154 0.000 0.998 44 I CA -0.999 60.398 61.300 0.160 0.000 1.267 44 I CB 1.219 39.289 38.000 0.116 0.000 1.386 44 I HN 0.322 nan 8.210 nan 0.000 0.476 45 K N 6.465 126.958 120.400 0.155 0.000 2.383 45 K HA 0.125 4.445 4.320 -0.001 0.000 0.286 45 K C -0.137 176.521 176.600 0.097 0.000 1.051 45 K CA -0.051 56.313 56.287 0.128 0.000 0.974 45 K CB 0.423 33.005 32.500 0.137 0.000 0.968 45 K HN 0.373 nan 8.250 nan 0.000 0.475 46 K N 2.995 123.437 120.400 0.070 0.000 2.202 46 K HA 0.128 4.448 4.320 -0.001 0.000 0.264 46 K C 0.032 176.650 176.600 0.030 0.000 1.010 46 K CA -0.455 55.854 56.287 0.037 0.000 0.940 46 K CB 0.708 33.220 32.500 0.020 0.000 0.983 46 K HN 0.505 nan 8.250 nan 0.000 0.475 47 R N 1.787 122.293 120.500 0.010 0.000 2.560 47 R HA 0.016 4.355 4.340 -0.001 0.000 0.270 47 R C 1.018 177.320 176.300 0.004 0.000 1.074 47 R CA -0.234 55.869 56.100 0.006 0.000 1.140 47 R CB 0.912 31.202 30.300 -0.017 0.000 1.073 47 R HN 0.711 nan 8.270 nan 0.000 0.527 48 Q N 0.465 120.269 119.800 0.008 0.000 1.864 48 Q HA -0.003 4.336 4.340 -0.001 0.000 0.219 48 Q C 0.972 176.971 176.000 -0.002 0.000 0.975 48 Q CA 1.671 57.477 55.803 0.006 0.000 0.862 48 Q CB -0.098 28.646 28.738 0.010 0.000 0.913 48 Q HN 0.601 nan 8.270 nan 0.000 0.431 49 S N -1.759 113.939 115.700 -0.004 0.000 3.552 49 S HA 0.244 4.714 4.470 -0.001 0.000 0.251 49 S C 1.204 175.799 174.600 -0.010 0.000 1.119 49 S CA -0.290 57.906 58.200 -0.007 0.000 0.830 49 S CB 1.071 64.268 63.200 -0.005 0.000 0.946 49 S HN 0.052 nan 8.310 nan 0.000 0.470 50 R N 1.008 121.503 120.500 -0.009 0.000 2.546 50 R HA 0.523 4.862 4.340 -0.001 0.000 0.110 50 R C 0.250 176.542 176.300 -0.013 0.000 1.422 50 R CA 0.459 56.552 56.100 -0.011 0.000 1.204 50 R CB -0.902 29.392 30.300 -0.009 0.000 1.036 50 R HN 0.175 nan 8.270 nan 0.000 0.417 51 A N 2.102 124.916 122.820 -0.009 0.000 2.734 51 A HA 0.288 4.608 4.320 -0.001 0.000 0.279 51 A C -0.305 177.279 177.584 -0.000 0.000 1.386 51 A CA -0.095 51.937 52.037 -0.009 0.000 0.987 51 A CB -0.419 18.576 19.000 -0.009 0.000 1.041 51 A HN 0.283 nan 8.150 nan 0.000 0.569 52 S N -0.168 115.534 115.700 0.002 0.000 2.549 52 S HA 0.193 4.662 4.470 -0.001 0.000 0.279 52 S C 1.258 175.879 174.600 0.034 0.000 1.321 52 S CA -0.474 57.736 58.200 0.018 0.000 1.054 52 S CB 1.116 64.326 63.200 0.017 0.000 0.899 52 S HN 0.651 nan 8.310 nan 0.000 0.497 53 R N 1.147 121.682 120.500 0.058 0.000 2.115 53 R HA 0.066 4.406 4.340 -0.001 0.000 0.226 53 R C 0.365 176.781 176.300 0.193 0.000 1.100 53 R CA 0.863 57.026 56.100 0.106 0.000 0.980 53 R CB 0.129 30.481 30.300 0.086 0.000 0.875 53 R HN 0.487 nan 8.270 nan 0.000 0.445 54 R N 0.217 120.807 120.500 0.151 0.000 2.346 54 R HA 0.406 4.746 4.340 -0.001 0.000 0.311 54 R C -0.377 176.018 176.300 0.159 0.000 0.983 54 R CA 0.091 56.315 56.100 0.206 0.000 0.880 54 R CB 1.884 32.258 30.300 0.124 0.000 1.100 54 R HN 0.269 nan 8.270 nan 0.000 0.453 55 G N 0.735 109.666 108.800 0.220 0.000 2.539 55 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.686 55 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.686 55 G C -1.194 173.673 174.900 -0.054 0.000 1.258 55 G CA -1.088 44.068 45.100 0.095 0.000 0.846 55 G HN 0.394 nan 8.290 nan 0.000 0.647 56 V N 0.776 120.659 119.914 -0.052 0.000 2.850 56 V HA 0.738 4.858 4.120 -0.001 0.000 0.315 56 V C 1.152 177.209 176.094 -0.061 0.000 1.064 56 V CA -0.395 61.837 62.300 -0.114 0.000 0.979 56 V CB 1.768 33.548 31.823 -0.072 0.000 1.039 56 V HN 1.111 nan 8.190 nan 0.000 0.452 57 S N 1.295 116.955 115.700 -0.067 0.000 2.566 57 S HA 0.073 4.543 4.470 -0.001 0.000 0.280 57 S C 1.159 175.744 174.600 -0.026 0.000 1.343 57 S CA -0.217 57.958 58.200 -0.042 0.000 1.036 57 S CB 0.438 63.617 63.200 -0.035 0.000 0.866 57 S HN 0.738 nan 8.310 nan 0.000 0.526 58 R N 1.524 122.007 120.500 -0.029 0.000 2.148 58 R HA -0.033 4.306 4.340 -0.001 0.000 0.227 58 R C 2.044 178.329 176.300 -0.025 0.000 1.103 58 R CA 1.609 57.686 56.100 -0.038 0.000 0.983 58 R CB -0.147 30.123 30.300 -0.050 0.000 0.874 58 R HN 0.821 nan 8.270 nan 0.000 0.451 59 E N -0.344 119.850 120.200 -0.010 0.000 2.122 59 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 59 E C 1.372 177.984 176.600 0.021 0.000 0.977 59 E CA 0.755 57.158 56.400 0.006 0.000 0.820 59 E CB 0.092 29.799 29.700 0.012 0.000 0.770 59 E HN 0.408 nan 8.360 nan 0.000 0.462 60 E N -0.027 120.183 120.200 0.017 0.000 2.371 60 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 60 E C 1.839 178.461 176.600 0.036 0.000 1.012 60 E CA 0.095 56.514 56.400 0.031 0.000 0.860 60 E CB 0.201 29.910 29.700 0.015 0.000 0.811 60 E HN 0.216 nan 8.360 nan 0.000 0.502 61 I N 1.724 122.312 120.570 0.031 0.000 2.406 61 I HA -0.179 3.991 4.170 -0.001 0.000 0.249 61 I C 1.970 178.134 176.117 0.080 0.000 1.122 61 I CA 1.272 62.602 61.300 0.050 0.000 1.431 61 I CB -0.026 37.997 38.000 0.038 0.000 1.087 61 I HN 0.118 nan 8.210 nan 0.000 0.424 62 E N 0.168 120.420 120.200 0.086 0.000 2.482 62 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 62 E C 2.178 178.815 176.600 0.061 0.000 1.047 62 E CA 0.346 56.826 56.400 0.134 0.000 0.869 62 E CB -0.411 29.386 29.700 0.161 0.000 0.836 62 E HN 0.490 nan 8.360 nan 0.000 0.520 63 R N 1.360 121.881 120.500 0.035 0.000 2.062 63 R HA -0.105 4.234 4.340 -0.001 0.000 0.226 63 R C 2.268 178.568 176.300 -0.001 0.000 1.125 63 R CA 1.401 57.500 56.100 -0.002 0.000 0.966 63 R CB -0.044 30.260 30.300 0.005 0.000 0.861 63 R HN 0.232 nan 8.270 nan 0.000 0.433 64 E N -0.052 120.170 120.200 0.037 0.000 2.110 64 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 64 E C 1.779 178.381 176.600 0.003 0.000 0.988 64 E CA 1.313 57.741 56.400 0.048 0.000 0.804 64 E CB 0.189 29.937 29.700 0.080 0.000 0.745 64 E HN 0.210 nan 8.360 nan 0.000 0.458 65 V N 0.251 120.166 119.914 0.002 0.000 2.270 65 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 65 V C 2.410 178.453 176.094 -0.085 0.000 1.043 65 V CA 1.846 64.121 62.300 -0.043 0.000 1.014 65 V CB -0.591 31.219 31.823 -0.021 0.000 0.645 65 V HN 0.292 nan 8.190 nan 0.000 0.447 66 S N -0.531 115.129 115.700 -0.068 0.000 2.420 66 S HA -0.169 4.301 4.470 -0.001 0.000 0.237 66 S C 1.852 176.388 174.600 -0.107 0.000 1.023 66 S CA 1.342 59.489 58.200 -0.089 0.000 0.991 66 S CB -0.273 62.882 63.200 -0.074 0.000 0.792 66 S HN 0.403 nan 8.310 nan 0.000 0.488 67 I N 1.014 121.519 120.570 -0.109 0.000 2.162 67 I HA -0.064 4.105 4.170 -0.001 0.000 0.238 67 I C 2.251 178.250 176.117 -0.197 0.000 1.076 67 I CA 1.101 62.318 61.300 -0.138 0.000 1.353 67 I CB -1.442 36.495 38.000 -0.106 0.000 1.063 67 I HN 0.328 nan 8.210 nan 0.000 0.408 68 L N 0.219 121.310 121.223 -0.220 0.000 2.191 68 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 68 L C 2.743 179.507 176.870 -0.178 0.000 1.103 68 L CA 1.097 55.783 54.840 -0.257 0.000 0.769 68 L CB -0.463 41.471 42.059 -0.208 0.000 0.908 68 L HN 0.213 nan 8.230 nan 0.000 0.438 69 R N -0.578 119.832 120.500 -0.150 0.000 2.115 69 R HA -0.114 4.225 4.340 -0.001 0.000 0.226 69 R C 2.010 178.252 176.300 -0.097 0.000 1.100 69 R CA 0.827 56.848 56.100 -0.131 0.000 0.980 69 R CB -0.088 30.125 30.300 -0.145 0.000 0.875 69 R HN 0.462 nan 8.270 nan 0.000 0.445 70 Q N 0.122 119.865 119.800 -0.094 0.000 2.451 70 Q HA 0.049 4.388 4.340 -0.001 0.000 0.206 70 Q C -0.383 175.622 176.000 0.009 0.000 0.947 70 Q CA 0.325 56.093 55.803 -0.058 0.000 0.937 70 Q CB 0.793 29.481 28.738 -0.083 0.000 1.025 70 Q HN 0.040 nan 8.270 nan 0.000 0.511 71 V N 2.071 121.979 119.914 -0.010 0.000 2.294 71 V HA 0.243 4.363 4.120 -0.001 0.000 0.272 71 V C -0.485 175.639 176.094 0.051 0.000 1.027 71 V CA -0.114 62.244 62.300 0.097 0.000 0.823 71 V CB 0.966 32.731 31.823 -0.097 0.000 1.030 71 V HN 0.161 nan 8.190 nan 0.000 0.457 72 L N 6.084 127.371 121.223 0.108 0.000 2.384 72 L HA 0.615 4.955 4.340 -0.001 0.000 0.261 72 L C -0.438 176.302 176.870 -0.216 0.000 1.024 72 L CA -0.106 54.723 54.840 -0.019 0.000 0.899 72 L CB 0.607 42.685 42.059 0.031 0.000 1.243 72 L HN 0.628 nan 8.230 nan 0.000 0.449 73 H N 1.769 120.619 119.070 -0.367 0.000 3.079 73 H HA 0.171 4.727 4.556 -0.001 0.000 0.356 73 H C 0.058 175.271 175.328 -0.192 0.000 1.221 73 H CA -0.477 55.285 56.048 -0.476 0.000 1.185 73 H CB 1.962 31.134 29.762 -0.983 0.000 1.882 73 H HN 0.711 nan 8.280 nan 0.000 0.543 74 H N 2.738 121.491 119.070 -0.529 0.000 2.428 74 H HA -0.027 4.529 4.556 -0.001 0.000 0.296 74 H C 0.271 175.702 175.328 0.171 0.000 1.062 74 H CA 1.281 57.231 56.048 -0.164 0.000 1.350 74 H CB 0.147 29.820 29.762 -0.147 0.000 1.403 74 H HN 0.483 nan 8.280 nan 0.000 0.533 75 N N 0.661 119.175 118.700 -0.310 0.000 2.412 75 N HA 0.055 4.795 4.740 -0.001 0.000 0.184 75 N C 0.265 175.874 175.510 0.166 0.000 1.101 75 N CA 0.279 53.330 53.050 0.001 0.000 0.881 75 N CB 0.749 39.150 38.487 -0.144 0.000 0.969 75 N HN 0.242 nan 8.380 nan 0.000 0.459 76 V N -1.720 118.311 119.914 0.195 0.000 3.019 76 V HA 0.485 4.605 4.120 -0.001 0.000 0.317 76 V C 0.265 176.460 176.094 0.167 0.000 1.094 76 V CA -1.307 61.128 62.300 0.224 0.000 1.000 76 V CB 1.747 33.732 31.823 0.269 0.000 1.060 76 V HN -0.090 nan 8.190 nan 0.000 0.443 77 I N 2.108 122.801 120.570 0.206 0.000 2.882 77 I HA 0.470 4.640 4.170 -0.001 0.000 0.286 77 I C 0.398 176.541 176.117 0.043 0.000 1.139 77 I CA 0.496 61.878 61.300 0.137 0.000 1.379 77 I CB 1.500 39.613 38.000 0.188 0.000 1.410 77 I HN 1.099 nan 8.210 nan 0.000 0.594 78 T N 5.385 119.962 114.554 0.038 0.000 2.841 78 T HA 0.392 4.742 4.350 -0.001 0.000 0.285 78 T C -0.591 174.115 174.700 0.010 0.000 0.991 78 T CA -0.748 61.353 62.100 0.002 0.000 0.966 78 T CB 1.402 70.281 68.868 0.018 0.000 0.962 78 T HN 0.483 nan 8.240 nan 0.000 0.438 79 L N 3.653 124.851 121.223 -0.042 0.000 2.360 79 L HA 0.302 4.641 4.340 -0.001 0.000 0.276 79 L C 1.337 178.174 176.870 -0.054 0.000 1.121 79 L CA 0.166 54.976 54.840 -0.050 0.000 0.845 79 L CB 0.139 42.139 42.059 -0.099 0.000 1.143 79 L HN 0.870 nan 8.230 nan 0.000 0.452 80 H N 2.890 121.863 119.070 -0.161 0.000 2.287 80 H HA 0.138 4.693 4.556 -0.001 0.000 0.309 80 H C -0.354 174.848 175.328 -0.210 0.000 1.059 80 H CA 0.981 56.892 56.048 -0.228 0.000 1.357 80 H CB 0.777 30.256 29.762 -0.470 0.000 1.409 80 H HN 0.739 nan 8.280 nan 0.000 0.515 81 D N -0.542 119.796 120.400 -0.103 0.000 2.602 81 D HA 0.295 4.935 4.640 -0.001 0.000 0.236 81 D C -1.382 174.810 176.300 -0.180 0.000 1.209 81 D CA -0.526 53.371 54.000 -0.170 0.000 0.831 81 D CB 2.852 43.635 40.800 -0.028 0.000 1.478 81 D HN -0.049 nan 8.370 nan 0.000 0.438 82 V N 2.855 122.594 119.914 -0.292 0.000 2.444 82 V HA 0.465 4.584 4.120 -0.001 0.000 0.294 82 V C -0.963 174.947 176.094 -0.306 0.000 1.022 82 V CA -0.579 61.590 62.300 -0.219 0.000 0.850 82 V CB 1.062 32.733 31.823 -0.253 0.000 0.992 82 V HN 0.450 nan 8.190 nan 0.000 0.426 83 Y N 3.003 123.274 120.300 -0.048 0.000 2.485 83 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 83 Y C 0.273 176.213 175.900 0.066 0.000 0.998 83 Y CA -0.700 57.402 58.100 0.003 0.000 1.059 83 Y CB 2.244 40.676 38.460 -0.046 0.000 1.234 83 Y HN 0.800 nan 8.280 nan 0.000 0.461 84 E N 0.706 121.057 120.200 0.251 0.000 2.383 84 E HA 0.431 4.781 4.350 -0.001 0.000 0.275 84 E C -1.017 175.663 176.600 0.133 0.000 0.918 84 E CA -0.858 55.634 56.400 0.154 0.000 0.764 84 E CB 1.878 31.611 29.700 0.055 0.000 1.252 84 E HN 0.576 nan 8.360 nan 0.000 0.449 85 N N 1.923 120.681 118.700 0.098 0.000 3.166 85 N HA 0.225 4.965 4.740 -0.001 0.000 0.242 85 N C 0.993 176.530 175.510 0.045 0.000 1.017 85 N CA -0.104 52.997 53.050 0.084 0.000 1.113 85 N CB 0.673 39.222 38.487 0.102 0.000 1.629 85 N HN 0.600 nan 8.380 nan 0.000 0.601 86 R N -1.185 119.340 120.500 0.042 0.000 2.937 86 R HA 0.079 4.419 4.340 -0.001 0.000 0.036 86 R C 1.139 177.456 176.300 0.029 0.000 0.809 86 R CA 0.888 57.002 56.100 0.022 0.000 2.974 86 R CB -0.510 29.804 30.300 0.023 0.000 1.162 86 R HN 0.153 nan 8.270 nan 0.000 0.519 87 T N 1.395 115.977 114.554 0.047 0.000 2.701 87 T HA 0.008 4.358 4.350 -0.001 0.000 0.263 87 T C 0.170 174.913 174.700 0.072 0.000 1.040 87 T CA 1.316 63.448 62.100 0.052 0.000 1.147 87 T CB -0.128 68.772 68.868 0.053 0.000 0.865 87 T HN 0.284 nan 8.240 nan 0.000 0.426 88 D N -0.165 120.296 120.400 0.103 0.000 2.477 88 D HA 0.527 5.167 4.640 -0.001 0.000 0.234 88 D C -1.148 175.225 176.300 0.121 0.000 1.048 88 D CA -0.498 53.584 54.000 0.138 0.000 0.959 88 D CB 2.550 43.493 40.800 0.239 0.000 1.408 88 D HN -0.082 nan 8.370 nan 0.000 0.496 89 V N 1.349 121.327 119.914 0.108 0.000 2.326 89 V HA 0.211 4.331 4.120 -0.001 0.000 0.281 89 V C 0.001 176.136 176.094 0.068 0.000 1.015 89 V CA -0.786 61.570 62.300 0.093 0.000 0.823 89 V CB 1.585 33.454 31.823 0.077 0.000 1.009 89 V HN 0.314 nan 8.190 nan 0.000 0.436 90 V N 7.681 127.604 119.914 0.015 0.000 2.465 90 V HA 0.525 4.645 4.120 -0.001 0.000 0.279 90 V C -0.279 175.730 176.094 -0.142 0.000 1.045 90 V CA -0.227 61.953 62.300 -0.200 0.000 0.938 90 V CB 1.419 32.888 31.823 -0.590 0.000 0.986 90 V HN 0.735 nan 8.190 nan 0.000 0.467 91 L N 7.561 128.689 121.223 -0.157 0.000 2.280 91 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 91 L C -0.677 176.097 176.870 -0.160 0.000 1.023 91 L CA -0.787 53.988 54.840 -0.108 0.000 0.819 91 L CB 1.575 43.605 42.059 -0.049 0.000 1.212 91 L HN 0.474 nan 8.230 nan 0.000 0.420 92 I N 5.138 125.604 120.570 -0.172 0.000 2.363 92 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 92 I C 0.261 176.312 176.117 -0.110 0.000 1.075 92 I CA 0.244 61.416 61.300 -0.213 0.000 1.333 92 I CB 0.195 37.995 38.000 -0.333 0.000 1.415 92 I HN 0.383 nan 8.210 nan 0.000 0.502 93 L N 4.390 125.584 121.223 -0.048 0.000 2.304 93 L HA 0.481 4.820 4.340 -0.001 0.000 0.268 93 L C 0.712 177.655 176.870 0.122 0.000 1.010 93 L CA -1.051 53.807 54.840 0.029 0.000 0.813 93 L CB 1.011 43.099 42.059 0.048 0.000 1.315 93 L HN 0.455 nan 8.230 nan 0.000 0.445 94 E N 1.610 121.904 120.200 0.157 0.000 2.328 94 E HA 0.064 4.414 4.350 -0.001 0.000 0.265 94 E C -0.778 175.920 176.600 0.163 0.000 1.057 94 E CA -0.600 55.935 56.400 0.224 0.000 0.916 94 E CB 0.873 30.668 29.700 0.159 0.000 0.993 94 E HN 0.295 nan 8.360 nan 0.000 0.446 95 L N 5.540 126.859 121.223 0.160 0.000 2.499 95 L HA 0.047 4.387 4.340 -0.001 0.000 0.273 95 L C -1.104 175.802 176.870 0.059 0.000 1.195 95 L CA 0.344 55.237 54.840 0.087 0.000 0.882 95 L CB 0.854 42.935 42.059 0.036 0.000 1.133 95 L HN 0.289 nan 8.230 nan 0.000 0.483 96 V N 4.466 124.419 119.914 0.067 0.000 2.483 96 V HA 0.521 4.641 4.120 -0.001 0.000 0.297 96 V C -0.332 175.797 176.094 0.059 0.000 1.027 96 V CA -0.138 62.200 62.300 0.062 0.000 0.855 96 V CB 1.607 33.479 31.823 0.082 0.000 0.995 96 V HN 0.877 nan 8.190 nan 0.000 0.424 97 S N 1.881 117.610 115.700 0.049 0.000 2.317 97 S HA 0.562 5.032 4.470 -0.001 0.000 0.144 97 S C 0.321 174.953 174.600 0.053 0.000 1.660 97 S CA 0.112 58.343 58.200 0.051 0.000 1.273 97 S CB 1.008 64.233 63.200 0.042 0.000 1.330 97 S HN 1.064 nan 8.310 nan 0.000 0.395 98 G N 0.233 109.070 108.800 0.063 0.000 4.385 98 G HA2 0.611 4.571 3.960 -0.001 0.000 0.283 98 G HA3 0.611 4.571 3.960 -0.001 0.000 0.283 98 G C 0.711 175.664 174.900 0.088 0.000 1.020 98 G CA 0.186 45.325 45.100 0.066 0.000 0.790 98 G HN 1.455 nan 8.290 nan 0.000 0.420 99 G N 0.348 109.206 108.800 0.096 0.000 2.855 99 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.352 99 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.352 99 G C -0.154 174.820 174.900 0.124 0.000 1.415 99 G CA -0.346 44.826 45.100 0.119 0.000 0.871 99 G HN 0.499 nan 8.290 nan 0.000 0.543 100 E N -0.728 119.563 120.200 0.151 0.000 2.392 100 E HA 0.316 4.665 4.350 -0.001 0.000 0.256 100 E C 1.646 178.346 176.600 0.165 0.000 1.145 100 E CA -0.127 56.366 56.400 0.156 0.000 0.929 100 E CB 0.880 30.696 29.700 0.193 0.000 0.998 100 E HN 0.632 nan 8.360 nan 0.000 0.442 101 L N 1.369 122.698 121.223 0.177 0.000 2.017 101 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 101 L C 1.694 178.657 176.870 0.156 0.000 1.073 101 L CA 1.780 56.703 54.840 0.138 0.000 0.745 101 L CB -0.282 41.874 42.059 0.162 0.000 0.894 101 L HN 0.541 nan 8.230 nan 0.000 0.432 102 F N 0.307 120.227 119.950 -0.050 0.000 2.269 102 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 102 F C 2.280 177.833 175.800 -0.411 0.000 1.082 102 F CA 1.493 59.406 58.000 -0.145 0.000 1.360 102 F CB -0.894 37.987 39.000 -0.198 0.000 1.041 102 F HN 0.322 nan 8.300 nan 0.000 0.512 103 D N -0.599 119.789 120.400 -0.020 0.000 2.097 103 D HA -0.248 4.392 4.640 -0.001 0.000 0.197 103 D C 2.175 178.514 176.300 0.065 0.000 0.984 103 D CA 1.050 55.082 54.000 0.053 0.000 0.826 103 D CB -0.316 40.619 40.800 0.225 0.000 0.973 103 D HN 0.211 nan 8.370 nan 0.000 0.460 104 F N 0.526 120.446 119.950 -0.050 0.000 2.171 104 F HA -0.023 4.504 4.527 -0.001 0.000 0.300 104 F C 1.760 177.477 175.800 -0.138 0.000 1.090 104 F CA 1.064 59.016 58.000 -0.079 0.000 1.293 104 F CB 0.018 38.954 39.000 -0.106 0.000 1.013 104 F HN -0.013 nan 8.300 nan 0.000 0.486 105 L N -0.251 120.877 121.223 -0.159 0.000 2.291 105 L HA -0.080 4.259 4.340 -0.001 0.000 0.214 105 L C 2.681 179.428 176.870 -0.206 0.000 1.120 105 L CA 0.762 55.415 54.840 -0.312 0.000 0.799 105 L CB -1.090 40.687 42.059 -0.469 0.000 0.925 105 L HN 0.216 nan 8.230 nan 0.000 0.446 106 A N -0.386 122.394 122.820 -0.067 0.000 2.015 106 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 106 A C 2.230 179.790 177.584 -0.039 0.000 1.163 106 A CA 1.310 53.370 52.037 0.038 0.000 0.646 106 A CB -0.288 18.742 19.000 0.050 0.000 0.806 106 A HN 0.336 nan 8.150 nan 0.000 0.448 107 Q N 0.345 120.053 119.800 -0.154 0.000 2.079 107 Q HA -0.037 4.302 4.340 -0.001 0.000 0.200 107 Q C 0.350 176.223 176.000 -0.211 0.000 0.974 107 Q CA 0.854 56.543 55.803 -0.190 0.000 0.840 107 Q CB -0.070 28.485 28.738 -0.304 0.000 0.898 107 Q HN 0.327 nan 8.270 nan 0.000 0.430 108 K N 1.793 122.013 120.400 -0.301 0.000 2.524 108 K HA -0.106 4.214 4.320 -0.001 0.000 0.279 108 K C 0.834 177.358 176.600 -0.127 0.000 0.993 108 K CA 0.501 56.650 56.287 -0.230 0.000 1.030 108 K CB 0.468 32.824 32.500 -0.240 0.000 0.891 108 K HN 0.434 nan 8.250 nan 0.000 0.488 109 E N 1.198 121.343 120.200 -0.091 0.000 2.415 109 E HA -0.056 4.294 4.350 -0.001 0.000 0.197 109 E C 0.782 177.355 176.600 -0.045 0.000 1.007 109 E CA 0.539 56.907 56.400 -0.054 0.000 0.890 109 E CB 0.281 29.957 29.700 -0.040 0.000 0.891 109 E HN 0.507 nan 8.360 nan 0.000 0.496 110 S N 0.745 116.414 115.700 -0.052 0.000 3.414 110 S HA 0.220 4.689 4.470 -0.001 0.000 0.193 110 S C 0.582 175.150 174.600 -0.053 0.000 0.825 110 S CA 0.069 58.245 58.200 -0.041 0.000 0.837 110 S CB 0.116 63.300 63.200 -0.028 0.000 0.940 110 S HN 0.199 nan 8.310 nan 0.000 0.639 111 L N 2.445 123.641 121.223 -0.046 0.000 3.010 111 L HA -0.114 4.225 4.340 -0.001 0.000 0.571 111 L C 0.101 176.952 176.870 -0.032 0.000 1.001 111 L CA 0.408 55.224 54.840 -0.039 0.000 1.301 111 L CB -0.968 41.040 42.059 -0.086 0.000 1.494 111 L HN 0.859 nan 8.230 nan 0.000 0.722 112 S N 2.150 117.842 115.700 -0.015 0.000 2.661 112 S HA 0.343 4.812 4.470 -0.001 0.000 0.265 112 S C 0.831 175.431 174.600 0.000 0.000 1.225 112 S CA 0.121 58.316 58.200 -0.010 0.000 0.986 112 S CB 1.525 64.714 63.200 -0.017 0.000 1.008 112 S HN 0.771 nan 8.310 nan 0.000 0.565 113 E N -0.224 119.989 120.200 0.022 0.000 2.285 113 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 113 E C 1.855 178.406 176.600 -0.082 0.000 0.997 113 E CA 0.540 56.981 56.400 0.069 0.000 0.845 113 E CB -0.035 29.778 29.700 0.189 0.000 0.782 113 E HN 0.807 nan 8.360 nan 0.000 0.491 114 E N 0.581 120.715 120.200 -0.110 0.000 2.046 114 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 114 E C 1.764 178.250 176.600 -0.190 0.000 0.982 114 E CA 0.811 57.096 56.400 -0.192 0.000 0.800 114 E CB 0.132 29.749 29.700 -0.138 0.000 0.756 114 E HN 0.262 nan 8.360 nan 0.000 0.449 115 E N 0.013 120.146 120.200 -0.111 0.000 2.118 115 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 115 E C 1.947 178.519 176.600 -0.046 0.000 0.992 115 E CA 0.807 57.154 56.400 -0.088 0.000 0.804 115 E CB -0.069 29.633 29.700 0.003 0.000 0.741 115 E HN 0.281 nan 8.360 nan 0.000 0.458 116 A N 0.800 123.624 122.820 0.006 0.000 1.898 116 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 116 A C 2.363 179.947 177.584 -0.000 0.000 1.181 116 A CA 1.787 53.888 52.037 0.107 0.000 0.620 116 A CB -0.807 18.241 19.000 0.080 0.000 0.819 116 A HN 0.180 nan 8.150 nan 0.000 0.442 117 T N -0.156 114.239 114.554 -0.265 0.000 2.849 117 T HA -0.146 4.204 4.350 -0.001 0.000 0.270 117 T C 2.138 176.651 174.700 -0.313 0.000 1.066 117 T CA 1.483 63.310 62.100 -0.454 0.000 1.130 117 T CB -0.377 68.035 68.868 -0.760 0.000 0.864 117 T HN 0.557 nan 8.240 nan 0.000 0.481 118 S N 0.690 116.180 115.700 -0.350 0.000 2.365 118 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 118 S C 1.652 175.992 174.600 -0.434 0.000 1.039 118 S CA 1.366 59.287 58.200 -0.465 0.000 1.033 118 S CB -0.535 62.238 63.200 -0.712 0.000 0.887 118 S HN 0.561 nan 8.310 nan 0.000 0.447 119 F N 1.301 121.202 119.950 -0.082 0.000 2.187 119 F HA 0.116 4.643 4.527 -0.000 0.000 0.295 119 F C 2.295 178.084 175.800 -0.019 0.000 1.091 119 F CA 0.399 58.370 58.000 -0.047 0.000 1.308 119 F CB -0.377 38.606 39.000 -0.028 0.000 1.030 119 F HN 0.189 nan 8.300 nan 0.000 0.487 120 I N 0.473 121.142 120.570 0.165 0.000 2.194 120 I HA -0.304 3.866 4.170 -0.001 0.000 0.246 120 I C 2.464 178.628 176.117 0.077 0.000 1.093 120 I CA 1.519 62.903 61.300 0.141 0.000 1.355 120 I CB -1.104 36.978 38.000 0.136 0.000 1.046 120 I HN 0.168 nan 8.210 nan 0.000 0.413 121 K N 0.981 121.374 120.400 -0.012 0.000 2.057 121 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 121 K C 2.066 178.671 176.600 0.009 0.000 1.049 121 K CA 1.358 57.629 56.287 -0.026 0.000 0.931 121 K CB -0.130 32.314 32.500 -0.094 0.000 0.714 121 K HN 0.471 nan 8.250 nan 0.000 0.440 122 Q N 0.101 119.904 119.800 0.005 0.000 2.045 122 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 122 Q C 2.276 178.305 176.000 0.048 0.000 0.991 122 Q CA 1.839 57.653 55.803 0.019 0.000 0.851 122 Q CB -0.310 28.434 28.738 0.009 0.000 0.911 122 Q HN 0.232 nan 8.270 nan 0.000 0.418 123 I N 0.741 121.357 120.570 0.077 0.000 2.118 123 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 123 I C 2.274 178.424 176.117 0.055 0.000 1.070 123 I CA 1.379 62.727 61.300 0.078 0.000 1.327 123 I CB -0.412 37.652 38.000 0.106 0.000 1.034 123 I HN 0.158 nan 8.210 nan 0.000 0.405 124 L N -0.094 121.167 121.223 0.062 0.000 2.081 124 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 124 L C 2.064 178.944 176.870 0.017 0.000 1.080 124 L CA 1.313 56.178 54.840 0.042 0.000 0.754 124 L CB -0.807 41.296 42.059 0.074 0.000 0.893 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 D N 0.081 120.502 120.400 0.036 0.000 2.084 125 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 125 D C 2.183 178.457 176.300 -0.043 0.000 0.990 125 D CA 1.573 55.603 54.000 0.050 0.000 0.826 125 D CB -0.465 40.408 40.800 0.122 0.000 0.971 125 D HN 0.288 nan 8.370 nan 0.000 0.453 126 G N 0.223 108.993 108.800 -0.049 0.000 2.442 126 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 126 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 126 G C 1.773 176.647 174.900 -0.043 0.000 1.141 126 G CA 0.886 45.902 45.100 -0.140 0.000 0.763 126 G HN 0.241 nan 8.290 nan 0.000 0.554 127 V N 1.254 121.165 119.914 -0.005 0.000 2.358 127 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 127 V C 2.629 178.689 176.094 -0.057 0.000 1.047 127 V CA 1.898 64.196 62.300 -0.004 0.000 1.035 127 V CB -0.479 31.296 31.823 -0.080 0.000 0.658 127 V HN 0.410 nan 8.190 nan 0.000 0.452 128 N N -0.111 118.540 118.700 -0.082 0.000 2.120 128 N HA -0.238 4.502 4.740 -0.001 0.000 0.188 128 N C 1.799 177.319 175.510 0.016 0.000 1.024 128 N CA 1.778 54.794 53.050 -0.057 0.000 0.852 128 N CB -0.461 38.017 38.487 -0.015 0.000 1.003 128 N HN 0.587 nan 8.380 nan 0.000 0.424 129 Y N 0.852 121.057 120.300 -0.158 0.000 2.165 129 Y HA -0.145 4.405 4.550 -0.001 0.000 0.286 129 Y C 1.978 177.843 175.900 -0.058 0.000 1.155 129 Y CA 1.607 59.601 58.100 -0.176 0.000 1.164 129 Y CB -0.349 37.800 38.460 -0.517 0.000 0.978 129 Y HN 0.094 nan 8.280 nan 0.000 0.513 130 L N -1.126 120.113 121.223 0.026 0.000 2.005 130 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 130 L C 2.352 179.225 176.870 0.005 0.000 1.072 130 L CA 1.612 56.467 54.840 0.025 0.000 0.744 130 L CB -0.857 41.327 42.059 0.208 0.000 0.895 130 L HN 0.175 nan 8.230 nan 0.000 0.433 131 H N -0.643 118.375 119.070 -0.088 0.000 2.457 131 H HA -0.134 4.421 4.556 -0.001 0.000 0.297 131 H C 2.322 177.590 175.328 -0.099 0.000 1.092 131 H CA 1.679 57.679 56.048 -0.080 0.000 1.309 131 H CB -0.587 29.148 29.762 -0.046 0.000 1.382 131 H HN 0.259 nan 8.280 nan 0.000 0.535 132 T N 0.462 115.005 114.554 -0.018 0.000 2.777 132 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 132 T C 1.615 176.231 174.700 -0.141 0.000 1.040 132 T CA 0.944 62.995 62.100 -0.083 0.000 1.141 132 T CB 0.062 68.856 68.868 -0.122 0.000 0.868 132 T HN 0.231 nan 8.240 nan 0.000 0.444 133 K N 1.023 121.285 120.400 -0.231 0.000 2.569 133 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 133 K C 0.252 176.761 176.600 -0.151 0.000 1.026 133 K CA 0.143 56.301 56.287 -0.215 0.000 1.093 133 K CB 0.019 32.336 32.500 -0.305 0.000 0.849 133 K HN 0.291 nan 8.250 nan 0.000 0.509 134 K N 0.257 120.578 120.400 -0.131 0.000 3.071 134 K HA -0.162 4.157 4.320 -0.001 0.000 0.265 134 K C -0.489 176.019 176.600 -0.153 0.000 1.060 134 K CA 0.480 56.688 56.287 -0.132 0.000 0.767 134 K CB -1.628 30.815 32.500 -0.096 0.000 1.241 134 K HN 0.226 nan 8.250 nan 0.000 0.486 135 I N 0.286 120.755 120.570 -0.167 0.000 2.412 135 I HA 0.508 4.678 4.170 -0.001 0.000 0.296 135 I C 0.105 176.089 176.117 -0.223 0.000 0.987 135 I CA -0.883 60.332 61.300 -0.141 0.000 1.180 135 I CB 1.933 39.891 38.000 -0.069 0.000 1.340 135 I HN 0.154 nan 8.210 nan 0.000 0.455 136 A N 4.566 127.221 122.820 -0.275 0.000 2.310 136 A HA 0.389 4.708 4.320 -0.001 0.000 0.304 136 A C -0.906 176.392 177.584 -0.476 0.000 1.231 136 A CA -0.464 51.249 52.037 -0.540 0.000 0.799 136 A CB 0.280 18.706 19.000 -0.955 0.000 1.162 136 A HN 0.700 nan 8.150 nan 0.000 0.486 137 H N 3.539 122.416 119.070 -0.323 0.000 3.004 137 H HA 0.322 4.878 4.556 -0.001 0.000 0.267 137 H C -0.213 174.946 175.328 -0.282 0.000 1.165 137 H CA -0.734 55.177 56.048 -0.229 0.000 1.450 137 H CB -0.093 29.532 29.762 -0.230 0.000 1.488 137 H HN 0.611 nan 8.280 nan 0.000 0.478 138 F N 1.265 121.331 119.950 0.193 0.000 2.456 138 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 138 F C 1.235 177.044 175.800 0.015 0.000 1.104 138 F CA 0.345 58.318 58.000 -0.045 0.000 1.435 138 F CB 0.291 39.020 39.000 -0.452 0.000 1.078 138 F HN 0.403 nan 8.300 nan 0.000 0.546 139 D N 1.077 121.646 120.400 0.281 0.000 2.468 139 D HA 0.265 4.905 4.640 -0.001 0.000 0.218 139 D C -0.746 175.341 176.300 -0.356 0.000 1.155 139 D CA 0.185 54.237 54.000 0.086 0.000 0.924 139 D CB 0.050 40.998 40.800 0.248 0.000 1.029 139 D HN 0.073 nan 8.370 nan 0.000 0.515 140 L N 4.960 126.033 121.223 -0.251 0.000 2.445 140 L HA 0.323 4.662 4.340 -0.001 0.000 0.252 140 L C 0.304 176.959 176.870 -0.359 0.000 1.105 140 L CA -0.649 53.989 54.840 -0.338 0.000 0.943 140 L CB 0.309 42.236 42.059 -0.219 0.000 1.277 140 L HN 0.168 nan 8.230 nan 0.000 0.465 141 K N 0.480 120.615 120.400 -0.442 0.000 2.350 141 K HA 0.638 4.957 4.320 -0.001 0.000 0.241 141 K C -2.484 173.770 176.600 -0.577 0.000 0.994 141 K CA -1.951 53.868 56.287 -0.781 0.000 0.839 141 K CB 1.768 33.876 32.500 -0.652 0.000 1.244 141 K HN -0.211 nan 8.250 nan 0.000 0.443 142 P HA -0.145 nan 4.420 nan 0.000 0.221 142 P C 0.214 177.313 177.300 -0.335 0.000 1.145 142 P CA 1.218 63.888 63.100 -0.716 0.000 0.795 142 P CB 0.175 31.028 31.700 -1.412 0.000 0.775 143 E N -1.478 118.578 120.200 -0.239 0.000 2.371 143 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 143 E C 1.442 178.012 176.600 -0.050 0.000 1.012 143 E CA 0.566 56.916 56.400 -0.083 0.000 0.860 143 E CB -0.691 28.984 29.700 -0.041 0.000 0.811 143 E HN 0.377 nan 8.360 nan 0.000 0.502 144 N N -0.209 118.429 118.700 -0.102 0.000 2.373 144 N HA 0.116 4.856 4.740 -0.001 0.000 0.181 144 N C -0.287 175.203 175.510 -0.034 0.000 1.082 144 N CA -0.026 52.986 53.050 -0.064 0.000 0.885 144 N CB 0.516 38.920 38.487 -0.139 0.000 0.977 144 N HN 0.102 nan 8.380 nan 0.000 0.462 145 I N 2.147 122.694 120.570 -0.038 0.000 2.269 145 I HA 0.134 4.303 4.170 -0.001 0.000 0.293 145 I C -0.134 176.028 176.117 0.075 0.000 1.106 145 I CA 0.090 61.410 61.300 0.032 0.000 1.248 145 I CB 0.362 38.399 38.000 0.062 0.000 1.444 145 I HN -0.043 nan 8.210 nan 0.000 0.497 146 M N 5.356 125.008 119.600 0.087 0.000 2.613 146 M HA 0.557 5.036 4.480 -0.001 0.000 0.301 146 M C -0.613 175.747 176.300 0.099 0.000 1.205 146 M CA -0.904 54.453 55.300 0.095 0.000 0.950 146 M CB 1.895 34.554 32.600 0.098 0.000 1.585 146 M HN 0.219 nan 8.290 nan 0.000 0.490 147 L N 0.432 121.705 121.223 0.084 0.000 2.381 147 L HA 0.418 4.757 4.340 -0.001 0.000 0.268 147 L C 0.713 177.623 176.870 0.067 0.000 0.997 147 L CA -0.002 54.878 54.840 0.066 0.000 0.818 147 L CB 1.714 43.776 42.059 0.005 0.000 1.310 147 L HN 0.682 nan 8.230 nan 0.000 0.416 148 L N 0.695 121.963 121.223 0.075 0.000 2.023 148 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 148 L C -0.147 176.738 176.870 0.025 0.000 1.073 148 L CA 1.275 56.142 54.840 0.045 0.000 0.745 148 L CB 0.351 42.422 42.059 0.020 0.000 0.900 148 L HN 0.733 nan 8.230 nan 0.000 0.435 149 D N -2.307 118.103 120.400 0.016 0.000 2.879 149 D HA 0.139 4.779 4.640 -0.001 0.000 0.236 149 D C 0.090 176.383 176.300 -0.011 0.000 1.171 149 D CA -0.420 53.585 54.000 0.010 0.000 0.868 149 D CB 1.886 42.690 40.800 0.007 0.000 1.598 149 D HN -0.152 nan 8.370 nan 0.000 0.497 150 K N 1.788 122.204 120.400 0.028 0.000 2.305 150 K HA 0.065 4.384 4.320 -0.001 0.000 0.199 150 K C 0.873 177.542 176.600 0.114 0.000 1.047 150 K CA 0.396 56.725 56.287 0.069 0.000 0.976 150 K CB 0.235 32.820 32.500 0.142 0.000 0.765 150 K HN 0.337 nan 8.250 nan 0.000 0.474 151 N N 0.835 119.583 118.700 0.080 0.000 2.354 151 N HA -0.037 4.702 4.740 -0.001 0.000 0.179 151 N C 0.496 176.061 175.510 0.091 0.000 1.021 151 N CA 0.598 53.705 53.050 0.094 0.000 0.887 151 N CB 0.037 38.561 38.487 0.061 0.000 0.974 151 N HN 0.157 nan 8.380 nan 0.000 0.437 152 I N 2.946 123.544 120.570 0.046 0.000 2.692 152 I HA -0.026 4.144 4.170 -0.001 0.000 0.284 152 I C -0.812 175.349 176.117 0.073 0.000 1.159 152 I CA -1.276 60.046 61.300 0.036 0.000 1.423 152 I CB 0.422 38.425 38.000 0.004 0.000 1.380 152 I HN -0.054 nan 8.210 nan 0.000 0.580 153 P HA -0.147 nan 4.420 nan 0.000 0.215 153 P C 0.397 177.789 177.300 0.153 0.000 1.163 153 P CA 1.649 64.829 63.100 0.133 0.000 0.894 153 P CB 0.221 31.966 31.700 0.074 0.000 0.791 154 I N 0.783 121.387 120.570 0.056 0.000 2.390 154 I HA 0.281 4.450 4.170 -0.001 0.000 0.283 154 I C -2.357 173.748 176.117 -0.020 0.000 1.016 154 I CA -2.516 58.798 61.300 0.024 0.000 1.151 154 I CB 1.767 39.719 38.000 -0.080 0.000 1.293 154 I HN -0.113 nan 8.210 nan 0.000 0.458 155 P HA 0.218 nan 4.420 nan 0.000 0.278 155 P C -0.946 176.369 177.300 0.024 0.000 1.266 155 P CA -0.370 62.676 63.100 -0.091 0.000 0.807 155 P CB 0.527 32.013 31.700 -0.356 0.000 1.094 156 H N -0.227 118.833 119.070 -0.017 0.000 2.548 156 H HA 0.448 5.004 4.556 -0.001 0.000 0.331 156 H C -0.327 175.032 175.328 0.052 0.000 1.093 156 H CA -0.184 55.885 56.048 0.035 0.000 1.367 156 H CB 0.131 29.915 29.762 0.037 0.000 1.455 156 H HN 0.207 nan 8.280 nan 0.000 0.519 157 I N 5.298 125.912 120.570 0.075 0.000 2.359 157 I HA 0.217 4.387 4.170 -0.001 0.000 0.294 157 I C -0.389 175.868 176.117 0.235 0.000 0.987 157 I CA -0.613 60.771 61.300 0.141 0.000 1.225 157 I CB 0.847 38.907 38.000 0.101 0.000 1.366 157 I HN 0.405 nan 8.210 nan 0.000 0.466 158 K N 7.277 127.801 120.400 0.206 0.000 2.270 158 K HA 0.608 4.928 4.320 -0.001 0.000 0.255 158 K C -1.030 175.673 176.600 0.172 0.000 0.936 158 K CA -0.705 55.702 56.287 0.201 0.000 0.809 158 K CB 2.512 35.118 32.500 0.177 0.000 1.131 158 K HN 0.488 nan 8.250 nan 0.000 0.427 159 L N 4.804 126.152 121.223 0.207 0.000 2.282 159 L HA 0.538 4.878 4.340 -0.001 0.000 0.288 159 L C 0.409 177.459 176.870 0.300 0.000 1.033 159 L CA -0.882 54.079 54.840 0.202 0.000 0.807 159 L CB 0.791 42.977 42.059 0.210 0.000 1.209 159 L HN 0.566 nan 8.230 nan 0.000 0.423 160 I N -1.504 119.187 120.570 0.202 0.000 3.436 160 I HA 0.583 4.753 4.170 -0.001 0.000 0.300 160 I C -0.193 176.029 176.117 0.174 0.000 1.131 160 I CA -0.780 60.667 61.300 0.244 0.000 1.001 160 I CB 1.456 39.562 38.000 0.176 0.000 1.305 160 I HN 0.533 nan 8.210 nan 0.000 0.494 161 D N 0.902 121.432 120.400 0.217 0.000 3.082 161 D HA -0.221 4.419 4.640 -0.001 0.000 0.234 161 D C -0.502 175.823 176.300 0.042 0.000 1.159 161 D CA 0.612 54.712 54.000 0.166 0.000 0.875 161 D CB -0.453 40.435 40.800 0.146 0.000 0.946 161 D HN 0.572 nan 8.370 nan 0.000 0.411 162 F N 0.201 120.131 119.950 -0.034 0.000 2.663 162 F HA 0.273 4.800 4.527 -0.001 0.000 0.299 162 F C 2.248 178.024 175.800 -0.041 0.000 1.143 162 F CA 0.320 58.196 58.000 -0.207 0.000 1.387 162 F CB 0.417 39.301 39.000 -0.192 0.000 1.019 162 F HN 0.330 nan 8.300 nan 0.000 0.523 163 G N 0.094 108.991 108.800 0.162 0.000 2.442 163 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 163 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 163 G C 1.087 176.110 174.900 0.206 0.000 1.141 163 G CA 0.574 45.773 45.100 0.165 0.000 0.763 163 G HN 0.270 nan 8.290 nan 0.000 0.554 164 L N 1.187 122.572 121.223 0.269 0.000 3.064 164 L HA 0.625 4.964 4.340 -0.001 0.000 0.233 164 L C 0.678 177.887 176.870 0.565 0.000 1.333 164 L CA -0.241 54.887 54.840 0.480 0.000 1.140 164 L CB 0.546 42.960 42.059 0.592 0.000 1.519 164 L HN 0.197 nan 8.230 nan 0.000 0.493 165 A N -0.947 122.100 122.820 0.378 0.000 2.337 165 A HA 0.767 5.087 4.320 -0.001 0.000 0.331 165 A C -1.034 176.779 177.584 0.381 0.000 1.137 165 A CA -0.418 51.820 52.037 0.336 0.000 0.807 165 A CB 1.213 20.332 19.000 0.200 0.000 1.250 165 A HN 0.328 nan 8.150 nan 0.000 0.468 166 H N 0.953 120.153 119.070 0.216 0.000 3.042 166 H HA 0.230 4.785 4.556 -0.001 0.000 0.345 166 H C -1.195 174.091 175.328 -0.069 0.000 1.052 166 H CA -0.290 55.782 56.048 0.040 0.000 1.311 166 H CB 1.448 31.130 29.762 -0.134 0.000 1.810 166 H HN 0.830 nan 8.280 nan 0.000 0.505 167 E N 5.329 125.310 120.200 -0.365 0.000 2.220 167 E HA 0.136 4.486 4.350 -0.001 0.000 0.272 167 E C 0.303 176.840 176.600 -0.105 0.000 1.099 167 E CA -0.149 56.117 56.400 -0.223 0.000 0.907 167 E CB 0.628 30.182 29.700 -0.244 0.000 1.022 167 E HN 0.311 nan 8.360 nan 0.000 0.428 168 I N 3.854 124.408 120.570 -0.028 0.000 2.428 168 I HA 0.116 4.286 4.170 -0.001 0.000 0.289 168 I C 0.918 177.034 176.117 -0.002 0.000 1.019 168 I CA -0.400 60.915 61.300 0.025 0.000 1.351 168 I CB 0.714 38.718 38.000 0.006 0.000 1.412 168 I HN 0.434 nan 8.210 nan 0.000 0.513 169 E N 4.323 124.538 120.200 0.026 0.000 2.561 169 E HA 0.199 4.548 4.350 -0.001 0.000 0.254 169 E C 0.072 176.680 176.600 0.014 0.000 1.213 169 E CA -0.528 55.880 56.400 0.013 0.000 0.995 169 E CB 1.213 30.930 29.700 0.028 0.000 1.233 169 E HN 0.470 nan 8.360 nan 0.000 0.556 170 D N -0.158 120.248 120.400 0.010 0.000 2.320 170 D HA 0.013 4.652 4.640 -0.001 0.000 0.228 170 D C 1.608 177.917 176.300 0.016 0.000 0.978 170 D CA 1.019 55.025 54.000 0.009 0.000 0.905 170 D CB -0.104 40.698 40.800 0.003 0.000 1.051 170 D HN 0.578 nan 8.370 nan 0.000 0.471 171 G N 0.765 109.575 108.800 0.017 0.000 2.453 171 G HA2 0.018 3.977 3.960 -0.001 0.000 0.215 171 G HA3 0.018 3.977 3.960 -0.001 0.000 0.215 171 G C 0.779 175.695 174.900 0.027 0.000 1.147 171 G CA 0.031 45.142 45.100 0.018 0.000 0.802 171 G HN 0.094 nan 8.290 nan 0.000 0.535 172 V N 1.429 121.365 119.914 0.037 0.000 2.521 172 V HA 0.167 4.286 4.120 -0.001 0.000 0.286 172 V C 0.343 176.479 176.094 0.071 0.000 1.034 172 V CA -0.410 61.923 62.300 0.054 0.000 1.045 172 V CB 1.246 33.109 31.823 0.067 0.000 0.974 172 V HN 0.369 nan 8.190 nan 0.000 0.480 173 E N 3.377 123.615 120.200 0.063 0.000 2.349 173 E HA 0.420 4.769 4.350 -0.001 0.000 0.265 173 E C -1.326 175.345 176.600 0.118 0.000 1.064 173 E CA -0.596 55.840 56.400 0.059 0.000 0.886 173 E CB 1.067 30.771 29.700 0.007 0.000 1.036 173 E HN 0.528 nan 8.360 nan 0.000 0.413 174 F N 3.410 123.294 119.950 -0.109 0.000 2.828 174 F HA 0.369 4.895 4.527 -0.001 0.000 0.355 174 F C -1.329 174.324 175.800 -0.244 0.000 1.200 174 F CA -0.630 57.263 58.000 -0.179 0.000 1.062 174 F CB 0.678 39.549 39.000 -0.215 0.000 1.351 174 F HN 0.231 nan 8.300 nan 0.000 0.504 175 K N 4.135 124.098 120.400 -0.729 0.000 2.156 175 K HA 0.619 4.938 4.320 -0.001 0.000 0.254 175 K C -1.046 174.946 176.600 -1.012 0.000 0.950 175 K CA -1.047 54.696 56.287 -0.907 0.000 0.849 175 K CB 1.991 33.841 32.500 -1.083 0.000 1.100 175 K HN 0.646 nan 8.250 nan 0.000 0.434 176 N N 0.856 119.087 118.700 -0.782 0.000 3.322 176 N HA 0.268 5.007 4.740 -0.001 0.000 0.233 176 N C -2.015 173.443 175.510 -0.088 0.000 1.399 176 N CA -0.630 52.193 53.050 -0.377 0.000 0.894 176 N CB 1.016 39.238 38.487 -0.442 0.000 1.440 176 N HN 0.336 nan 8.380 nan 0.000 0.503 177 I N 2.739 123.305 120.570 -0.006 0.000 2.359 177 I HA 0.460 4.630 4.170 -0.001 0.000 0.294 177 I C -0.677 175.416 176.117 -0.040 0.000 0.987 177 I CA -0.063 61.256 61.300 0.032 0.000 1.225 177 I CB 0.443 38.461 38.000 0.029 0.000 1.366 177 I HN 0.620 nan 8.210 nan 0.000 0.466 178 F N 3.768 123.672 119.950 -0.077 0.000 3.064 178 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 178 F C 1.420 177.225 175.800 0.009 0.000 1.463 178 F CA 0.273 58.245 58.000 -0.046 0.000 1.044 178 F CB 0.218 39.177 39.000 -0.069 0.000 1.743 178 F HN 0.446 nan 8.300 nan 0.000 0.423 179 G N -0.491 108.530 108.800 0.368 0.000 2.751 179 G HA2 0.148 4.108 3.960 -0.001 0.000 0.187 179 G HA3 0.148 4.108 3.960 -0.001 0.000 0.187 179 G C -0.511 174.494 174.900 0.175 0.000 1.733 179 G CA 0.138 45.384 45.100 0.242 0.000 0.898 179 G HN 0.383 nan 8.290 nan 0.000 0.408 180 T N 2.468 117.144 114.554 0.203 0.000 2.817 180 T HA 0.376 4.726 4.350 -0.001 0.000 0.293 180 T C -1.444 173.306 174.700 0.083 0.000 0.964 180 T CA -0.908 61.295 62.100 0.171 0.000 1.085 180 T CB 1.985 71.036 68.868 0.304 0.000 0.921 180 T HN 0.023 nan 8.240 nan 0.000 0.502 181 P HA -0.200 nan 4.420 nan 0.000 0.219 181 P C 1.316 178.544 177.300 -0.119 0.000 1.158 181 P CA 1.380 64.453 63.100 -0.045 0.000 0.895 181 P CB 0.312 31.983 31.700 -0.048 0.000 0.792 182 E N -1.702 118.319 120.200 -0.299 0.000 2.028 182 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 182 E C 0.587 176.949 176.600 -0.396 0.000 0.984 182 E CA 0.817 56.890 56.400 -0.544 0.000 0.800 182 E CB -0.308 28.638 29.700 -1.257 0.000 0.758 182 E HN 0.302 nan 8.360 nan 0.000 0.448 183 F N 1.092 121.114 119.950 0.120 0.000 2.899 183 F HA 0.200 4.727 4.527 -0.001 0.000 0.308 183 F C -0.165 175.746 175.800 0.185 0.000 1.221 183 F CA -0.802 57.295 58.000 0.161 0.000 1.265 183 F CB 0.226 39.284 39.000 0.097 0.000 1.253 183 F HN -0.218 nan 8.300 nan 0.000 0.534 184 V N -1.417 118.635 119.914 0.230 0.000 2.735 184 V HA 0.926 5.045 4.120 -0.001 0.000 0.310 184 V C 0.104 175.964 176.094 -0.389 0.000 1.061 184 V CA -1.602 60.714 62.300 0.027 0.000 0.913 184 V CB 1.130 32.940 31.823 -0.022 0.000 1.005 184 V HN 0.243 nan 8.190 nan 0.000 0.428 185 A N 4.037 126.473 122.820 -0.639 0.000 2.351 185 A HA 0.694 5.014 4.320 -0.001 0.000 0.257 185 A C -1.451 175.570 177.584 -0.937 0.000 1.087 185 A CA -1.293 49.955 52.037 -1.315 0.000 0.798 185 A CB 0.210 18.802 19.000 -0.679 0.000 1.033 185 A HN 0.784 nan 8.150 nan 0.000 0.488 186 P HA -0.167 nan 4.420 nan 0.000 0.220 186 P C 1.181 178.253 177.300 -0.380 0.000 1.148 186 P CA 1.543 64.280 63.100 -0.606 0.000 0.803 186 P CB 0.080 31.443 31.700 -0.561 0.000 0.782 187 E N -0.581 119.401 120.200 -0.364 0.000 2.204 187 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 187 E C 1.711 178.181 176.600 -0.216 0.000 0.990 187 E CA 0.916 57.175 56.400 -0.236 0.000 0.821 187 E CB -0.775 28.811 29.700 -0.190 0.000 0.750 187 E HN 0.147 nan 8.360 nan 0.000 0.477 188 I N 1.438 121.864 120.570 -0.241 0.000 2.406 188 I HA -0.134 4.036 4.170 -0.001 0.000 0.249 188 I C 2.374 178.414 176.117 -0.128 0.000 1.122 188 I CA 0.500 61.692 61.300 -0.180 0.000 1.431 188 I CB -0.229 37.673 38.000 -0.164 0.000 1.087 188 I HN 0.045 nan 8.210 nan 0.000 0.424 189 V N 1.206 121.022 119.914 -0.162 0.000 2.270 189 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 189 V C 0.732 176.785 176.094 -0.069 0.000 1.043 189 V CA 1.110 63.340 62.300 -0.116 0.000 1.014 189 V CB -0.876 30.853 31.823 -0.158 0.000 0.645 189 V HN 0.407 nan 8.190 nan 0.000 0.447 190 N N -0.875 117.774 118.700 -0.085 0.000 2.503 190 N HA 0.154 4.894 4.740 -0.001 0.000 0.267 190 N C -0.517 174.993 175.510 -0.001 0.000 1.214 190 N CA -0.360 52.669 53.050 -0.036 0.000 0.959 190 N CB 0.065 38.518 38.487 -0.057 0.000 1.142 190 N HN 0.279 nan 8.380 nan 0.000 0.455 191 Y N 0.980 121.220 120.300 -0.100 0.000 2.623 191 Y HA 0.108 4.658 4.550 -0.001 0.000 0.341 191 Y C -0.212 175.624 175.900 -0.106 0.000 1.292 191 Y CA 0.131 58.166 58.100 -0.109 0.000 1.840 191 Y CB -0.675 37.726 38.460 -0.099 0.000 1.865 191 Y HN 0.428 nan 8.280 nan 0.000 0.440 192 E N 4.037 124.106 120.200 -0.218 0.000 2.263 192 E HA 0.359 4.709 4.350 -0.001 0.000 0.264 192 E C -2.479 173.971 176.600 -0.251 0.000 0.923 192 E CA -2.586 53.700 56.400 -0.189 0.000 0.802 192 E CB 1.390 31.014 29.700 -0.127 0.000 1.228 192 E HN 0.209 nan 8.360 nan 0.000 0.417 193 P HA 0.044 nan 4.420 nan 0.000 0.269 193 P C -0.772 176.466 177.300 -0.104 0.000 1.209 193 P CA 0.419 63.431 63.100 -0.146 0.000 0.776 193 P CB 0.652 32.305 31.700 -0.077 0.000 0.876 194 L N 1.043 122.238 121.223 -0.048 0.000 2.301 194 L HA 0.889 5.229 4.340 -0.001 0.000 0.264 194 L C 0.941 177.896 176.870 0.142 0.000 1.016 194 L CA -0.542 54.321 54.840 0.037 0.000 0.821 194 L CB 2.164 44.235 42.059 0.020 0.000 1.346 194 L HN 0.555 nan 8.230 nan 0.000 0.429 195 G N -0.338 108.564 108.800 0.170 0.000 2.664 195 G HA2 0.371 4.331 3.960 -0.001 0.000 0.303 195 G HA3 0.371 4.331 3.960 -0.001 0.000 0.303 195 G C 0.043 174.956 174.900 0.023 0.000 1.243 195 G CA -0.720 44.448 45.100 0.113 0.000 0.826 195 G HN 0.432 nan 8.290 nan 0.000 0.498 196 L N 0.170 121.334 121.223 -0.099 0.000 2.201 196 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 196 L C 2.643 179.504 176.870 -0.014 0.000 1.105 196 L CA 1.158 55.851 54.840 -0.244 0.000 0.775 196 L CB -0.334 41.501 42.059 -0.373 0.000 0.913 196 L HN 0.538 nan 8.230 nan 0.000 0.440 197 E N 0.839 121.061 120.200 0.036 0.000 2.130 197 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 197 E C 2.319 178.974 176.600 0.091 0.000 0.998 197 E CA 1.416 57.862 56.400 0.077 0.000 0.806 197 E CB -0.385 29.346 29.700 0.052 0.000 0.738 197 E HN 0.493 nan 8.360 nan 0.000 0.459 198 A N 1.382 124.242 122.820 0.066 0.000 1.892 198 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 198 A C 1.660 179.312 177.584 0.114 0.000 1.188 198 A CA 2.093 54.177 52.037 0.079 0.000 0.631 198 A CB -0.692 18.393 19.000 0.141 0.000 0.822 198 A HN 0.158 nan 8.150 nan 0.000 0.447 199 D N -0.427 120.006 120.400 0.056 0.000 2.123 199 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 199 D C 1.981 178.350 176.300 0.116 0.000 0.992 199 D CA 1.464 55.506 54.000 0.070 0.000 0.833 199 D CB -0.301 40.568 40.800 0.114 0.000 0.954 199 D HN 0.301 nan 8.370 nan 0.000 0.455 200 M N -0.610 119.068 119.600 0.131 0.000 2.159 200 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 200 M C 2.107 178.463 176.300 0.093 0.000 1.063 200 M CA 0.880 56.228 55.300 0.080 0.000 1.110 200 M CB -1.283 31.357 32.600 0.067 0.000 1.374 200 M HN 0.368 nan 8.290 nan 0.000 0.411 201 W N 1.829 123.109 121.300 -0.033 0.000 2.315 201 W HA -0.246 4.414 4.660 -0.001 0.000 0.323 201 W C 2.122 178.640 176.519 -0.002 0.000 1.233 201 W CA 2.262 59.581 57.345 -0.044 0.000 1.267 201 W CB -0.644 28.779 29.460 -0.062 0.000 1.160 201 W HN 0.253 nan 8.180 nan 0.000 0.474 202 S N 1.332 117.200 115.700 0.280 0.000 2.368 202 S HA -0.263 4.206 4.470 -0.001 0.000 0.226 202 S C 1.795 176.442 174.600 0.079 0.000 1.044 202 S CA 2.034 60.357 58.200 0.206 0.000 1.062 202 S CB -0.818 62.478 63.200 0.160 0.000 0.931 202 S HN 0.183 nan 8.310 nan 0.000 0.440 203 I N 2.001 122.600 120.570 0.048 0.000 2.145 203 I HA -0.197 3.973 4.170 -0.001 0.000 0.244 203 I C 2.750 178.895 176.117 0.047 0.000 1.075 203 I CA 1.830 63.165 61.300 0.058 0.000 1.332 203 I CB -2.252 35.778 38.000 0.050 0.000 1.033 203 I HN 0.402 nan 8.210 nan 0.000 0.410 204 G N 0.665 109.408 108.800 -0.094 0.000 2.442 204 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 204 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 204 G C 1.832 176.697 174.900 -0.058 0.000 1.141 204 G CA 1.079 46.080 45.100 -0.165 0.000 0.763 204 G HN 0.319 nan 8.290 nan 0.000 0.554 205 V N 1.642 121.508 119.914 -0.081 0.000 2.358 205 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 205 V C 2.790 179.058 176.094 0.290 0.000 1.047 205 V CA 1.018 63.363 62.300 0.076 0.000 1.035 205 V CB -0.373 31.549 31.823 0.164 0.000 0.658 205 V HN 0.269 nan 8.190 nan 0.000 0.452 206 I N 0.733 121.466 120.570 0.272 0.000 2.179 206 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 206 I C 2.569 178.938 176.117 0.419 0.000 1.088 206 I CA 2.045 63.548 61.300 0.338 0.000 1.357 206 I CB -1.840 36.293 38.000 0.222 0.000 1.051 206 I HN 0.349 nan 8.210 nan 0.000 0.409 207 T N 0.440 115.194 114.554 0.333 0.000 2.684 207 T HA -0.256 4.094 4.350 -0.001 0.000 0.267 207 T C 1.909 176.806 174.700 0.328 0.000 1.036 207 T CA 1.558 63.858 62.100 0.333 0.000 1.148 207 T CB -0.705 68.368 68.868 0.341 0.000 0.863 207 T HN 0.267 nan 8.240 nan 0.000 0.436 208 Y N 1.529 121.949 120.300 0.200 0.000 2.114 208 Y HA -0.152 4.398 4.550 -0.001 0.000 0.282 208 Y C 2.058 178.119 175.900 0.269 0.000 1.165 208 Y CA 1.126 59.363 58.100 0.228 0.000 1.148 208 Y CB -0.445 38.068 38.460 0.088 0.000 0.972 208 Y HN 0.184 nan 8.280 nan 0.000 0.504 209 I N -0.812 120.077 120.570 0.533 0.000 2.353 209 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 209 I C 2.370 178.789 176.117 0.504 0.000 1.119 209 I CA 0.953 62.552 61.300 0.499 0.000 1.417 209 I CB -0.341 37.998 38.000 0.564 0.000 1.078 209 I HN 0.241 nan 8.210 nan 0.000 0.421 210 L N 0.353 121.827 121.223 0.419 0.000 2.083 210 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 210 L C 2.290 179.116 176.870 -0.074 0.000 1.083 210 L CA 1.475 56.370 54.840 0.092 0.000 0.752 210 L CB -0.023 42.036 42.059 0.000 0.000 0.899 210 L HN 0.221 nan 8.230 nan 0.000 0.433 211 L N -1.678 119.577 121.223 0.054 0.000 2.341 211 L HA -0.035 4.305 4.340 -0.001 0.000 0.214 211 L C 2.173 178.976 176.870 -0.111 0.000 1.115 211 L CA 0.957 55.791 54.840 -0.011 0.000 0.820 211 L CB -0.150 41.960 42.059 0.084 0.000 0.944 211 L HN 0.420 nan 8.230 nan 0.000 0.452 212 S N -2.442 113.194 115.700 -0.107 0.000 3.313 212 S HA 0.404 4.873 4.470 -0.001 0.000 0.247 212 S C 1.366 176.000 174.600 0.056 0.000 1.058 212 S CA 0.496 58.549 58.200 -0.244 0.000 0.794 212 S CB 1.371 64.099 63.200 -0.788 0.000 0.842 212 S HN 0.278 nan 8.310 nan 0.000 0.526 213 G N 1.525 110.418 108.800 0.154 0.000 2.617 213 G HA2 0.128 4.088 3.960 -0.001 0.000 0.197 213 G HA3 0.128 4.088 3.960 -0.001 0.000 0.197 213 G C 0.213 175.131 174.900 0.029 0.000 1.017 213 G CA -0.084 45.106 45.100 0.150 0.000 0.713 213 G HN 1.286 nan 8.290 nan 0.000 0.481 214 A N 0.636 123.386 122.820 -0.117 0.000 2.331 214 A HA 0.778 5.098 4.320 -0.001 0.000 0.283 214 A C 0.610 178.249 177.584 0.091 0.000 1.142 214 A CA 0.952 52.892 52.037 -0.161 0.000 0.812 214 A CB 1.010 19.657 19.000 -0.589 0.000 1.074 214 A HN 1.386 nan 8.150 nan 0.000 0.497 215 S N 2.077 117.794 115.700 0.028 0.000 2.565 215 S HA 0.429 4.899 4.470 -0.001 0.000 0.274 215 S C -1.184 173.276 174.600 -0.233 0.000 1.309 215 S CA -1.268 56.925 58.200 -0.012 0.000 1.043 215 S CB 0.618 63.784 63.200 -0.057 0.000 0.939 215 S HN 0.578 nan 8.310 nan 0.000 0.504 216 P HA 0.099 nan 4.420 nan 0.000 0.229 216 P C 0.224 176.927 177.300 -0.994 0.000 1.160 216 P CA 0.904 63.278 63.100 -1.210 0.000 0.777 216 P CB 0.023 30.525 31.700 -1.996 0.000 0.814 217 F N -1.676 118.128 119.950 -0.243 0.000 2.831 217 F HA 0.291 4.817 4.527 -0.001 0.000 0.334 217 F C 1.095 176.835 175.800 -0.100 0.000 1.071 217 F CA -0.535 57.386 58.000 -0.131 0.000 1.172 217 F CB -0.103 38.849 39.000 -0.081 0.000 1.054 217 F HN -0.248 nan 8.300 nan 0.000 0.572 218 L N 0.718 121.950 121.223 0.016 0.000 2.410 218 L HA 0.497 4.837 4.340 -0.001 0.000 0.273 218 L C 0.912 177.775 176.870 -0.013 0.000 1.144 218 L CA 0.226 55.058 54.840 -0.014 0.000 0.863 218 L CB 0.730 42.755 42.059 -0.057 0.000 1.140 218 L HN 0.238 nan 8.230 nan 0.000 0.463 219 G N 2.815 111.616 108.800 0.002 0.000 2.606 219 G HA2 0.106 4.066 3.960 -0.001 0.000 0.213 219 G HA3 0.106 4.066 3.960 -0.001 0.000 0.213 219 G C 0.240 175.141 174.900 0.001 0.000 2.020 219 G CA 0.532 45.635 45.100 0.005 0.000 0.814 219 G HN 0.651 nan 8.290 nan 0.000 0.685 220 D N -0.841 119.561 120.400 0.003 0.000 3.050 220 D HA 0.125 4.765 4.640 -0.001 0.000 0.281 220 D C 1.047 177.347 176.300 -0.002 0.000 1.246 220 D CA 1.044 55.045 54.000 0.002 0.000 1.073 220 D CB 0.317 41.120 40.800 0.006 0.000 1.382 220 D HN 0.435 nan 8.370 nan 0.000 0.433 221 T N -0.956 113.598 114.554 0.000 0.000 2.934 221 T HA 0.296 4.645 4.350 -0.001 0.000 0.283 221 T C 0.988 175.685 174.700 -0.004 0.000 1.005 221 T CA -0.599 61.500 62.100 -0.002 0.000 1.041 221 T CB 2.867 71.735 68.868 -0.001 0.000 1.042 221 T HN -0.146 nan 8.240 nan 0.000 0.505 222 K N 0.108 120.503 120.400 -0.007 0.000 2.063 222 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 222 K C 2.247 178.841 176.600 -0.009 0.000 1.048 222 K CA 1.284 57.565 56.287 -0.010 0.000 0.928 222 K CB -0.173 32.320 32.500 -0.011 0.000 0.713 222 K HN 0.687 nan 8.250 nan 0.000 0.442 223 Q N 0.922 120.718 119.800 -0.007 0.000 2.077 223 Q HA -0.234 4.106 4.340 -0.001 0.000 0.206 223 Q C 1.754 177.754 176.000 -0.001 0.000 0.989 223 Q CA 1.972 57.771 55.803 -0.006 0.000 0.853 223 Q CB -0.029 28.706 28.738 -0.005 0.000 0.907 223 Q HN 0.477 nan 8.270 nan 0.000 0.418 224 E N -0.919 119.284 120.200 0.005 0.000 2.051 224 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 224 E C 2.028 178.643 176.600 0.025 0.000 0.991 224 E CA 1.620 58.029 56.400 0.015 0.000 0.799 224 E CB -0.031 29.678 29.700 0.015 0.000 0.748 224 E HN 0.359 nan 8.360 nan 0.000 0.449 225 T N 1.545 116.110 114.554 0.018 0.000 2.720 225 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 225 T C 1.935 176.646 174.700 0.018 0.000 1.037 225 T CA 0.936 63.053 62.100 0.029 0.000 1.144 225 T CB -0.173 68.695 68.868 0.001 0.000 0.864 225 T HN 0.070 nan 8.240 nan 0.000 0.444 226 L N 0.457 121.675 121.223 -0.009 0.000 2.109 226 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 226 L C 2.947 179.800 176.870 -0.029 0.000 1.086 226 L CA 1.014 55.833 54.840 -0.035 0.000 0.760 226 L CB -0.518 41.519 42.059 -0.036 0.000 0.910 226 L HN 0.223 nan 8.230 nan 0.000 0.437 227 A N -0.050 122.769 122.820 -0.002 0.000 1.969 227 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 227 A C 2.000 179.608 177.584 0.039 0.000 1.169 227 A CA 1.581 53.623 52.037 0.009 0.000 0.635 227 A CB -0.468 18.540 19.000 0.014 0.000 0.810 227 A HN 0.390 nan 8.150 nan 0.000 0.445 228 N N 0.272 119.018 118.700 0.076 0.000 2.120 228 N HA -0.070 4.670 4.740 -0.001 0.000 0.188 228 N C 1.528 177.167 175.510 0.215 0.000 1.024 228 N CA 1.402 54.555 53.050 0.172 0.000 0.852 228 N CB -0.413 38.212 38.487 0.230 0.000 1.003 228 N HN 0.563 nan 8.380 nan 0.000 0.424 229 I N 0.276 120.866 120.570 0.033 0.000 2.252 229 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 229 I C 1.667 177.680 176.117 -0.173 0.000 1.102 229 I CA 1.076 62.230 61.300 -0.244 0.000 1.385 229 I CB -0.389 37.392 38.000 -0.364 0.000 1.064 229 I HN 0.118 nan 8.210 nan 0.000 0.414 230 T N 0.591 115.080 114.554 -0.108 0.000 2.904 230 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 230 T C 1.916 176.609 174.700 -0.011 0.000 1.059 230 T CA 1.202 63.250 62.100 -0.088 0.000 1.137 230 T CB -0.167 68.659 68.868 -0.071 0.000 0.879 230 T HN 0.433 nan 8.240 nan 0.000 0.467 231 A N 0.968 123.812 122.820 0.041 0.000 2.119 231 A HA 0.341 4.661 4.320 -0.001 0.000 0.216 231 A C 1.070 178.743 177.584 0.148 0.000 1.152 231 A CA 0.059 52.144 52.037 0.080 0.000 0.708 231 A CB -0.406 18.642 19.000 0.081 0.000 0.805 231 A HN 0.427 nan 8.150 nan 0.000 0.460 232 V N 0.330 120.375 119.914 0.219 0.000 5.981 232 V HA -0.187 3.932 4.120 -0.001 0.000 0.233 232 V C -0.058 176.300 176.094 0.440 0.000 0.653 232 V CA 0.874 63.416 62.300 0.405 0.000 0.677 232 V CB -2.843 29.179 31.823 0.332 0.000 0.632 232 V HN 0.465 nan 8.190 nan 0.000 0.464 233 S N 3.628 119.594 115.700 0.444 0.000 2.566 233 S HA 0.811 5.281 4.470 -0.001 0.000 0.324 233 S C -0.633 174.028 174.600 0.102 0.000 1.081 233 S CA -0.588 57.753 58.200 0.234 0.000 1.105 233 S CB 1.407 64.688 63.200 0.135 0.000 0.981 233 S HN 1.063 nan 8.310 nan 0.000 0.464 234 Y N -0.601 119.537 120.300 -0.270 0.000 2.362 234 Y HA 0.714 5.264 4.550 -0.001 0.000 0.326 234 Y C -1.620 174.056 175.900 -0.374 0.000 1.083 234 Y CA -1.703 56.076 58.100 -0.536 0.000 1.073 234 Y CB 0.402 38.297 38.460 -0.941 0.000 1.211 234 Y HN 0.266 nan 8.280 nan 0.000 0.433 235 D N 4.001 124.215 120.400 -0.309 0.000 2.256 235 D HA 0.339 4.979 4.640 -0.001 0.000 0.240 235 D C -1.186 175.004 176.300 -0.183 0.000 1.062 235 D CA -0.228 53.642 54.000 -0.217 0.000 0.832 235 D CB 0.960 41.731 40.800 -0.048 0.000 1.135 235 D HN 0.465 nan 8.370 nan 0.000 0.484 236 F N 1.719 121.581 119.950 -0.146 0.000 2.566 236 F HA 0.161 4.687 4.527 -0.000 0.000 0.349 236 F C 0.755 176.598 175.800 0.072 0.000 1.245 236 F CA -0.477 57.360 58.000 -0.270 0.000 1.169 236 F CB -0.116 38.594 39.000 -0.483 0.000 1.470 236 F HN 0.104 nan 8.300 nan 0.000 0.634 237 D N 2.149 122.830 120.400 0.470 0.000 2.389 237 D HA 0.019 4.659 4.640 -0.001 0.000 0.247 237 D C 1.261 177.797 176.300 0.392 0.000 1.128 237 D CA 0.136 54.383 54.000 0.412 0.000 0.884 237 D CB 0.828 41.936 40.800 0.514 0.000 1.194 237 D HN 0.382 nan 8.370 nan 0.000 0.441 238 E N 1.666 121.982 120.200 0.192 0.000 2.409 238 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 238 E C 1.246 177.852 176.600 0.009 0.000 1.024 238 E CA 0.415 56.885 56.400 0.117 0.000 0.861 238 E CB 0.205 29.939 29.700 0.057 0.000 0.788 238 E HN 0.625 nan 8.360 nan 0.000 0.521 239 E N -0.712 119.418 120.200 -0.118 0.000 2.208 239 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 239 E C 0.954 177.192 176.600 -0.603 0.000 0.988 239 E CA 0.669 56.802 56.400 -0.446 0.000 0.828 239 E CB 0.146 29.398 29.700 -0.747 0.000 0.763 239 E HN 0.207 nan 8.360 nan 0.000 0.478 240 F N -2.011 117.937 119.950 -0.003 0.000 2.680 240 F HA 0.202 4.729 4.527 -0.001 0.000 0.290 240 F C 0.839 176.411 175.800 -0.380 0.000 1.114 240 F CA -0.206 57.663 58.000 -0.219 0.000 1.333 240 F CB 0.517 39.307 39.000 -0.349 0.000 1.091 240 F HN -0.099 nan 8.300 nan 0.000 0.606 241 F N 0.123 120.177 119.950 0.173 0.000 2.772 241 F HA 0.173 4.699 4.527 -0.001 0.000 0.302 241 F C 1.973 177.800 175.800 0.046 0.000 1.136 241 F CA -0.327 57.735 58.000 0.104 0.000 1.322 241 F CB -0.249 38.840 39.000 0.149 0.000 0.967 241 F HN -0.094 nan 8.300 nan 0.000 0.513 242 S N 0.202 115.979 115.700 0.128 0.000 2.382 242 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 242 S C 1.237 175.873 174.600 0.059 0.000 1.027 242 S CA 1.087 59.330 58.200 0.072 0.000 0.991 242 S CB -0.368 62.844 63.200 0.019 0.000 0.823 242 S HN 0.615 nan 8.310 nan 0.000 0.469 243 Q N 0.802 120.635 119.800 0.056 0.000 2.324 243 Q HA 0.391 4.731 4.340 -0.001 0.000 0.373 243 Q C -1.042 174.997 176.000 0.064 0.000 0.909 243 Q CA -0.431 55.399 55.803 0.045 0.000 1.135 243 Q CB 0.359 29.111 28.738 0.025 0.000 1.313 243 Q HN 0.215 nan 8.270 nan 0.000 0.417 244 T N 1.237 115.847 114.554 0.094 0.000 2.856 244 T HA 0.383 4.733 4.350 -0.001 0.000 0.283 244 T C 0.102 174.836 174.700 0.057 0.000 1.008 244 T CA -0.490 61.675 62.100 0.110 0.000 0.997 244 T CB 1.777 70.773 68.868 0.215 0.000 0.992 244 T HN 0.456 nan 8.240 nan 0.000 0.454 245 S N 1.814 117.547 115.700 0.056 0.000 2.593 245 S HA 0.153 4.623 4.470 -0.001 0.000 0.269 245 S C 0.947 175.515 174.600 -0.053 0.000 1.334 245 S CA -0.524 57.697 58.200 0.035 0.000 1.015 245 S CB 0.622 63.896 63.200 0.124 0.000 0.912 245 S HN 0.616 nan 8.310 nan 0.000 0.541 246 E N 0.740 120.912 120.200 -0.046 0.000 2.427 246 E HA 0.064 4.413 4.350 -0.001 0.000 0.196 246 E C 1.556 178.115 176.600 -0.068 0.000 1.028 246 E CA 0.440 56.785 56.400 -0.092 0.000 0.864 246 E CB -0.313 29.351 29.700 -0.060 0.000 0.813 246 E HN 0.667 nan 8.360 nan 0.000 0.514 247 L N -0.126 121.097 121.223 0.000 0.000 2.307 247 L HA 0.073 4.413 4.340 -0.001 0.000 0.211 247 L C 2.341 179.144 176.870 -0.113 0.000 1.099 247 L CA 0.567 55.456 54.840 0.083 0.000 0.816 247 L CB -0.214 41.992 42.059 0.246 0.000 0.952 247 L HN 0.017 nan 8.230 nan 0.000 0.455 248 A N 0.517 123.069 122.820 -0.445 0.000 1.873 248 A HA -0.194 4.126 4.320 -0.001 0.000 0.215 248 A C 2.261 179.551 177.584 -0.490 0.000 1.186 248 A CA 1.460 52.874 52.037 -1.038 0.000 0.616 248 A CB -0.264 18.283 19.000 -0.755 0.000 0.823 248 A HN 0.250 nan 8.150 nan 0.000 0.442 249 K N -0.566 119.618 120.400 -0.359 0.000 2.103 249 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 249 K C 1.740 178.209 176.600 -0.218 0.000 1.048 249 K CA 1.685 57.701 56.287 -0.453 0.000 0.930 249 K CB -0.221 31.776 32.500 -0.838 0.000 0.716 249 K HN 0.611 nan 8.250 nan 0.000 0.444 250 D N -0.012 120.319 120.400 -0.116 0.000 2.149 250 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 250 D C 1.623 177.964 176.300 0.069 0.000 0.972 250 D CA 0.592 54.613 54.000 0.035 0.000 0.835 250 D CB 0.017 40.897 40.800 0.133 0.000 0.966 250 D HN 0.166 nan 8.370 nan 0.000 0.476 251 F N 0.551 120.388 119.950 -0.189 0.000 2.075 251 F HA -0.112 4.415 4.527 -0.001 0.000 0.297 251 F C 1.935 177.585 175.800 -0.251 0.000 1.113 251 F CA 1.347 59.064 58.000 -0.471 0.000 1.218 251 F CB -0.115 38.605 39.000 -0.466 0.000 0.984 251 F HN -0.035 nan 8.300 nan 0.000 0.472 252 I N 0.302 120.772 120.570 -0.167 0.000 2.179 252 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 252 I C 2.641 178.717 176.117 -0.068 0.000 1.088 252 I CA 1.543 62.765 61.300 -0.131 0.000 1.357 252 I CB -0.535 37.554 38.000 0.148 0.000 1.051 252 I HN 0.101 nan 8.210 nan 0.000 0.409 253 R N 1.295 121.858 120.500 0.105 0.000 2.105 253 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 253 R C 1.937 178.281 176.300 0.073 0.000 1.135 253 R CA 1.560 57.785 56.100 0.209 0.000 0.967 253 R CB 0.001 30.421 30.300 0.200 0.000 0.861 253 R HN 0.286 nan 8.270 nan 0.000 0.442 254 K N -0.247 120.136 120.400 -0.028 0.000 2.426 254 K HA 0.063 4.382 4.320 -0.001 0.000 0.193 254 K C 1.673 178.209 176.600 -0.108 0.000 1.028 254 K CA 0.191 56.459 56.287 -0.031 0.000 1.047 254 K CB 0.334 32.839 32.500 0.009 0.000 0.821 254 K HN 0.216 nan 8.250 nan 0.000 0.513 255 L N 0.402 121.486 121.223 -0.232 0.000 2.249 255 L HA 0.048 4.388 4.340 -0.001 0.000 0.207 255 L C 0.685 177.446 176.870 -0.182 0.000 1.090 255 L CA 0.520 55.210 54.840 -0.251 0.000 0.802 255 L CB 0.233 42.038 42.059 -0.424 0.000 0.947 255 L HN 0.086 nan 8.230 nan 0.000 0.453 256 L N 1.340 122.399 121.223 -0.273 0.000 2.512 256 L HA 0.271 4.610 4.340 -0.001 0.000 0.247 256 L C -0.825 176.050 176.870 0.008 0.000 1.204 256 L CA -0.400 54.183 54.840 -0.429 0.000 1.153 256 L CB 0.329 41.849 42.059 -0.899 0.000 1.415 256 L HN -0.125 nan 8.230 nan 0.000 0.406 257 V N 1.026 121.073 119.914 0.221 0.000 2.581 257 V HA 0.195 4.314 4.120 -0.001 0.000 0.303 257 V C 1.146 177.391 176.094 0.252 0.000 1.041 257 V CA -0.777 61.652 62.300 0.215 0.000 0.907 257 V CB 2.399 34.301 31.823 0.132 0.000 0.994 257 V HN 0.524 nan 8.190 nan 0.000 0.442 258 K N 2.084 122.588 120.400 0.173 0.000 2.026 258 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 258 K C 0.881 177.495 176.600 0.023 0.000 1.048 258 K CA 1.365 57.699 56.287 0.079 0.000 0.929 258 K CB 0.158 32.699 32.500 0.068 0.000 0.713 258 K HN 0.812 nan 8.250 nan 0.000 0.439 259 E N -0.895 119.331 120.200 0.043 0.000 2.435 259 E HA -0.042 4.308 4.350 -0.001 0.000 0.254 259 E C 1.067 177.681 176.600 0.024 0.000 1.289 259 E CA 0.584 56.998 56.400 0.023 0.000 0.983 259 E CB 0.828 30.548 29.700 0.032 0.000 1.010 259 E HN 0.403 nan 8.360 nan 0.000 0.509 260 T N -2.482 112.081 114.554 0.015 0.000 2.999 260 T HA 0.108 4.458 4.350 -0.001 0.000 0.247 260 T C 1.627 176.346 174.700 0.032 0.000 1.012 260 T CA -0.211 61.902 62.100 0.021 0.000 1.048 260 T CB 0.109 68.979 68.868 0.004 0.000 1.020 260 T HN 0.212 nan 8.240 nan 0.000 0.478 261 R N 1.376 121.893 120.500 0.028 0.000 2.073 261 R HA 0.123 4.462 4.340 -0.001 0.000 0.234 261 R C 2.486 178.810 176.300 0.040 0.000 1.134 261 R CA 1.320 57.439 56.100 0.032 0.000 0.952 261 R CB -0.212 30.104 30.300 0.027 0.000 0.850 261 R HN 0.291 nan 8.270 nan 0.000 0.433 262 K N 0.878 121.304 120.400 0.044 0.000 2.486 262 K HA -0.015 4.305 4.320 -0.001 0.000 0.194 262 K C 0.565 177.199 176.600 0.057 0.000 1.033 262 K CA 0.003 56.321 56.287 0.051 0.000 1.004 262 K CB 0.222 32.754 32.500 0.053 0.000 0.798 262 K HN -0.045 nan 8.250 nan 0.000 0.495 263 R N 1.392 121.928 120.500 0.060 0.000 2.438 263 R HA 0.068 4.408 4.340 -0.001 0.000 0.287 263 R C -0.631 175.700 176.300 0.051 0.000 1.077 263 R CA -0.564 55.575 56.100 0.063 0.000 1.034 263 R CB 0.445 30.798 30.300 0.089 0.000 0.993 263 R HN -0.055 nan 8.270 nan 0.000 0.459 264 L N 3.401 124.641 121.223 0.030 0.000 2.490 264 L HA 0.007 4.346 4.340 -0.001 0.000 0.274 264 L C 0.836 177.731 176.870 0.041 0.000 1.201 264 L CA 0.860 55.718 54.840 0.030 0.000 0.869 264 L CB 0.834 42.886 42.059 -0.011 0.000 1.123 264 L HN 0.776 nan 8.230 nan 0.000 0.484 265 T N 0.022 114.609 114.554 0.056 0.000 2.816 265 T HA 0.229 4.579 4.350 -0.001 0.000 0.282 265 T C 1.249 175.973 174.700 0.040 0.000 0.993 265 T CA -0.571 61.567 62.100 0.063 0.000 0.994 265 T CB 0.670 69.580 68.868 0.071 0.000 1.025 265 T HN 0.446 nan 8.240 nan 0.000 0.529 266 I N 0.763 121.334 120.570 0.001 0.000 2.286 266 I HA -0.081 4.089 4.170 -0.001 0.000 0.248 266 I C 2.461 178.588 176.117 0.016 0.000 1.115 266 I CA 1.537 62.802 61.300 -0.059 0.000 1.392 266 I CB -0.639 37.201 38.000 -0.267 0.000 1.065 266 I HN 0.688 nan 8.210 nan 0.000 0.418 267 Q N 0.503 120.324 119.800 0.035 0.000 2.084 267 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 267 Q C 2.166 178.216 176.000 0.084 0.000 0.978 267 Q CA 2.046 57.882 55.803 0.056 0.000 0.844 267 Q CB -0.272 28.498 28.738 0.053 0.000 0.898 267 Q HN 0.573 nan 8.270 nan 0.000 0.426 268 E N -0.276 119.979 120.200 0.093 0.000 2.153 268 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 268 E C 1.805 178.524 176.600 0.199 0.000 0.988 268 E CA 0.814 57.292 56.400 0.129 0.000 0.811 268 E CB -0.115 29.652 29.700 0.113 0.000 0.746 268 E HN 0.393 nan 8.360 nan 0.000 0.466 269 A N 0.805 123.737 122.820 0.186 0.000 1.929 269 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 269 A C 2.106 179.888 177.584 0.330 0.000 1.176 269 A CA 0.843 53.068 52.037 0.314 0.000 0.628 269 A CB -0.379 18.766 19.000 0.242 0.000 0.816 269 A HN 0.120 nan 8.150 nan 0.000 0.444 270 L N -1.447 119.890 121.223 0.190 0.000 2.156 270 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 270 L C 2.259 179.205 176.870 0.127 0.000 1.095 270 L CA 0.835 55.753 54.840 0.130 0.000 0.770 270 L CB -0.205 41.903 42.059 0.081 0.000 0.914 270 L HN 0.221 nan 8.230 nan 0.000 0.439 271 R N -0.964 119.621 120.500 0.143 0.000 2.547 271 R HA 0.045 4.385 4.340 -0.001 0.000 0.258 271 R C 0.113 176.509 176.300 0.161 0.000 1.115 271 R CA -0.139 56.031 56.100 0.117 0.000 1.152 271 R CB -0.252 30.101 30.300 0.088 0.000 1.221 271 R HN 0.232 nan 8.270 nan 0.000 0.539 272 H N 0.094 119.248 119.070 0.139 0.000 2.473 272 H HA 0.139 4.694 4.556 -0.001 0.000 0.327 272 H C -1.850 173.556 175.328 0.129 0.000 1.105 272 H CA -2.201 53.959 56.048 0.186 0.000 1.280 272 H CB 2.076 32.059 29.762 0.368 0.000 1.450 272 H HN -0.144 nan 8.280 nan 0.000 0.492 273 P HA -0.217 nan 4.420 nan 0.000 0.217 273 P C 1.340 178.709 177.300 0.115 0.000 1.162 273 P CA 1.480 64.554 63.100 -0.043 0.000 0.901 273 P CB -0.181 31.444 31.700 -0.126 0.000 0.793 274 W N -0.333 121.039 121.300 0.120 0.000 2.392 274 W HA -0.135 4.524 4.660 -0.001 0.000 0.279 274 W C 1.763 178.202 176.519 -0.134 0.000 1.225 274 W CA 1.228 58.581 57.345 0.013 0.000 1.233 274 W CB -0.376 29.095 29.460 0.018 0.000 1.122 274 W HN -0.173 nan 8.180 nan 0.000 0.561 275 I N -1.158 119.354 120.570 -0.097 0.000 2.385 275 I HA 0.012 4.182 4.170 -0.001 0.000 0.244 275 I C 0.488 176.503 176.117 -0.170 0.000 1.089 275 I CA 1.174 62.324 61.300 -0.249 0.000 1.410 275 I CB -1.424 36.503 38.000 -0.123 0.000 1.117 275 I HN -0.331 nan 8.210 nan 0.000 0.429 276 T N 3.749 118.267 114.554 -0.060 0.000 2.934 276 T HA 0.416 4.766 4.350 -0.001 0.000 0.328 276 T C -2.458 172.220 174.700 -0.037 0.000 1.068 276 T CA -1.062 61.005 62.100 -0.055 0.000 1.018 276 T CB 2.066 70.921 68.868 -0.022 0.000 1.009 276 T HN -0.073 nan 8.240 nan 0.000 0.471 277 P HA 0.377 nan 4.420 nan 0.000 0.276 277 P C 0.528 177.808 177.300 -0.033 0.000 1.261 277 P CA -0.586 62.490 63.100 -0.041 0.000 0.800 277 P CB 0.959 32.628 31.700 -0.051 0.000 1.066 278 V N -1.402 118.496 119.914 -0.026 0.000 2.788 278 V HA 0.100 4.219 4.120 -0.001 0.000 0.241 278 V C 0.704 176.785 176.094 -0.021 0.000 1.083 278 V CA 1.342 63.629 62.300 -0.021 0.000 1.103 278 V CB -0.713 31.100 31.823 -0.017 0.000 0.800 278 V HN 0.625 nan 8.190 nan 0.000 0.476 279 D N -1.900 118.488 120.400 -0.021 0.000 2.614 279 D HA 0.187 4.827 4.640 -0.001 0.000 0.264 279 D C 0.205 176.493 176.300 -0.020 0.000 1.092 279 D CA -0.706 53.282 54.000 -0.018 0.000 1.071 279 D CB 0.752 41.544 40.800 -0.014 0.000 1.443 279 D HN -0.191 nan 8.370 nan 0.000 0.528 280 N N -0.451 118.238 118.700 -0.018 0.000 2.309 280 N HA -0.144 4.595 4.740 -0.001 0.000 0.182 280 N C 1.455 176.957 175.510 -0.013 0.000 1.018 280 N CA 0.640 53.679 53.050 -0.019 0.000 0.876 280 N CB -0.048 38.428 38.487 -0.017 0.000 0.972 280 N HN 0.451 nan 8.380 nan 0.000 0.434 281 Q N 1.320 121.114 119.800 -0.009 0.000 2.135 281 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 281 Q C 1.505 177.506 176.000 0.001 0.000 0.981 281 Q CA 1.449 57.249 55.803 -0.004 0.000 0.856 281 Q CB 0.112 28.848 28.738 -0.004 0.000 0.902 281 Q HN 0.543 nan 8.270 nan 0.000 0.425 282 Q N -1.076 118.723 119.800 -0.001 0.000 2.123 282 Q HA 0.048 4.388 4.340 -0.001 0.000 0.196 282 Q C 1.908 177.910 176.000 0.003 0.000 0.958 282 Q CA 0.970 56.779 55.803 0.009 0.000 0.841 282 Q CB -0.003 28.738 28.738 0.006 0.000 0.915 282 Q HN 0.353 nan 8.270 nan 0.000 0.455 283 A N 0.694 123.504 122.820 -0.017 0.000 2.121 283 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 283 A C 1.909 179.477 177.584 -0.027 0.000 1.154 283 A CA 0.811 52.826 52.037 -0.036 0.000 0.679 283 A CB -0.379 18.593 19.000 -0.046 0.000 0.795 283 A HN 0.369 nan 8.150 nan 0.000 0.458 284 M N -0.574 119.019 119.600 -0.013 0.000 2.193 284 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 284 M C 1.814 178.116 176.300 0.003 0.000 1.071 284 M CA 1.509 56.804 55.300 -0.008 0.000 1.140 284 M CB -0.076 32.521 32.600 -0.005 0.000 1.369 284 M HN 0.208 nan 8.290 nan 0.000 0.423 285 V N 0.618 120.542 119.914 0.017 0.000 2.295 285 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 285 V C 2.414 178.539 176.094 0.052 0.000 1.049 285 V CA 2.279 64.601 62.300 0.036 0.000 1.024 285 V CB -1.066 30.788 31.823 0.050 0.000 0.648 285 V HN 0.556 nan 8.190 nan 0.000 0.447 286 R N 0.023 120.553 120.500 0.049 0.000 2.127 286 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 286 R C 2.460 178.756 176.300 -0.006 0.000 1.134 286 R CA 1.856 57.977 56.100 0.036 0.000 0.975 286 R CB -0.215 30.049 30.300 -0.059 0.000 0.865 286 R HN 0.423 nan 8.270 nan 0.000 0.447 287 R N 0.333 120.821 120.500 -0.019 0.000 2.075 287 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 287 R C 1.169 177.464 176.300 -0.007 0.000 1.114 287 R CA 1.546 57.629 56.100 -0.027 0.000 0.972 287 R CB 0.149 30.430 30.300 -0.032 0.000 0.869 287 R HN 0.300 nan 8.270 nan 0.000 0.437 288 E N -0.070 120.133 120.200 0.006 0.000 2.476 288 E HA 0.070 4.420 4.350 -0.001 0.000 0.191 288 E C -0.411 176.203 176.600 0.023 0.000 1.064 288 E CA -0.188 56.218 56.400 0.010 0.000 0.866 288 E CB 0.732 30.438 29.700 0.009 0.000 0.952 288 E HN 0.084 nan 8.360 nan 0.000 0.492 289 S N 0.205 115.928 115.700 0.038 0.000 2.690 289 S HA 0.490 4.960 4.470 -0.001 0.000 0.291 289 S C -0.247 174.381 174.600 0.047 0.000 1.138 289 S CA -0.840 57.394 58.200 0.057 0.000 1.013 289 S CB 1.715 64.978 63.200 0.103 0.000 1.053 289 S HN 0.091 nan 8.310 nan 0.000 0.539 290 V N -0.569 119.371 119.914 0.044 0.000 3.141 290 V HA 0.762 4.882 4.120 -0.001 0.000 0.312 290 V C -0.755 175.351 176.094 0.019 0.000 1.157 290 V CA -0.928 61.385 62.300 0.022 0.000 1.041 290 V CB 1.458 33.283 31.823 0.002 0.000 1.071 290 V HN 0.507 nan 8.190 nan 0.000 0.441 291 V N 1.598 121.501 119.914 -0.018 0.000 2.439 291 V HA 0.323 4.442 4.120 -0.001 0.000 0.282 291 V C 0.706 176.760 176.094 -0.067 0.000 1.039 291 V CA -0.386 61.879 62.300 -0.059 0.000 0.913 291 V CB 1.262 33.000 31.823 -0.141 0.000 0.983 291 V HN 1.000 nan 8.190 nan 0.000 0.460 292 N N 4.675 123.340 118.700 -0.059 0.000 2.498 292 N HA 0.018 4.758 4.740 -0.001 0.000 0.277 292 N C 0.832 176.357 175.510 0.025 0.000 1.208 292 N CA -0.429 52.609 53.050 -0.021 0.000 1.029 292 N CB 0.354 38.825 38.487 -0.026 0.000 1.403 292 N HN 0.574 nan 8.380 nan 0.000 0.500 293 L N 2.176 123.404 121.223 0.008 0.000 2.217 293 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 293 L C 2.070 179.007 176.870 0.111 0.000 1.107 293 L CA 1.221 56.091 54.840 0.050 0.000 0.783 293 L CB -0.634 41.420 42.059 -0.008 0.000 0.919 293 L HN 0.600 nan 8.230 nan 0.000 0.442 294 E N -0.027 120.218 120.200 0.075 0.000 2.038 294 E HA -0.283 4.067 4.350 -0.001 0.000 0.195 294 E C 1.806 178.474 176.600 0.113 0.000 1.000 294 E CA 1.744 58.189 56.400 0.076 0.000 0.803 294 E CB 0.031 29.759 29.700 0.046 0.000 0.750 294 E HN 0.433 nan 8.360 nan 0.000 0.448 295 N N 0.069 118.854 118.700 0.142 0.000 2.171 295 N HA -0.150 4.589 4.740 -0.001 0.000 0.184 295 N C 1.602 177.216 175.510 0.174 0.000 1.021 295 N CA 0.736 53.895 53.050 0.182 0.000 0.854 295 N CB -0.265 38.392 38.487 0.282 0.000 0.994 295 N HN 0.060 nan 8.380 nan 0.000 0.426 296 F N 1.031 121.007 119.950 0.043 0.000 2.202 296 F HA -0.017 4.510 4.527 -0.000 0.000 0.301 296 F C 2.450 178.306 175.800 0.093 0.000 1.082 296 F CA 1.137 59.163 58.000 0.044 0.000 1.313 296 F CB -0.054 38.928 39.000 -0.029 0.000 1.024 296 F HN 0.010 nan 8.300 nan 0.000 0.495 297 R N 0.264 120.889 120.500 0.208 0.000 2.075 297 R HA -0.109 4.231 4.340 -0.001 0.000 0.226 297 R C 2.389 178.744 176.300 0.092 0.000 1.114 297 R CA 1.288 57.479 56.100 0.151 0.000 0.972 297 R CB -0.245 30.141 30.300 0.142 0.000 0.869 297 R HN 0.184 nan 8.270 nan 0.000 0.437 298 K N -0.227 120.221 120.400 0.079 0.000 2.148 298 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 298 K C 1.985 178.603 176.600 0.031 0.000 1.050 298 K CA 1.212 57.533 56.287 0.057 0.000 0.942 298 K CB 0.246 32.788 32.500 0.070 0.000 0.724 298 K HN 0.138 nan 8.250 nan 0.000 0.446 299 Q N -0.821 118.990 119.800 0.017 0.000 2.123 299 Q HA -0.138 4.201 4.340 -0.001 0.000 0.196 299 Q C 1.856 177.838 176.000 -0.029 0.000 0.958 299 Q CA 1.153 56.949 55.803 -0.012 0.000 0.841 299 Q CB -0.323 28.400 28.738 -0.024 0.000 0.915 299 Q HN 0.415 nan 8.270 nan 0.000 0.455 300 Y N 1.179 121.356 120.300 -0.206 0.000 2.352 300 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 300 Y C 2.096 177.946 175.900 -0.084 0.000 1.136 300 Y CA 0.573 58.557 58.100 -0.193 0.000 1.227 300 Y CB -0.029 38.218 38.460 -0.355 0.000 0.991 300 Y HN -0.179 nan 8.280 nan 0.000 0.545 301 V N 0.771 120.639 119.914 -0.077 0.000 2.407 301 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 301 V C 2.130 178.133 176.094 -0.152 0.000 1.055 301 V CA 2.294 64.531 62.300 -0.104 0.000 1.049 301 V CB -0.441 31.378 31.823 -0.006 0.000 0.662 301 V HN 0.355 nan 8.190 nan 0.000 0.455 302 R N -0.369 120.062 120.500 -0.115 0.000 2.339 302 R HA 0.041 4.381 4.340 -0.001 0.000 0.199 302 R C 1.279 177.506 176.300 -0.122 0.000 1.018 302 R CA 0.323 56.368 56.100 -0.092 0.000 1.036 302 R CB -0.136 30.134 30.300 -0.051 0.000 0.899 302 R HN 0.442 nan 8.270 nan 0.000 0.473 303 R N 0.649 121.023 120.500 -0.211 0.000 3.351 303 R HA 0.222 4.561 4.340 -0.001 0.000 0.296 303 R C 0.292 176.454 176.300 -0.228 0.000 1.427 303 R CA -0.051 55.923 56.100 -0.210 0.000 1.257 303 R CB 0.492 30.647 30.300 -0.243 0.000 1.378 303 R HN 0.078 nan 8.270 nan 0.000 0.610 304 R N 0.000 120.399 120.500 -0.168 0.000 2.786 304 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 304 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 304 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535