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 2a27_1_D 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 RRRS 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 0.000 176.621 176.600 0.036 0.000 1.382 2 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 3 P HA 0.445 nan 4.420 nan 0.000 0.279 3 P C -0.023 177.410 177.300 0.222 0.000 1.276 3 P CA -0.558 62.602 63.100 0.101 0.000 0.801 3 P CB 0.555 32.247 31.700 -0.013 0.000 1.127 4 F N -0.137 119.751 119.950 -0.103 0.000 2.459 4 F HA 0.192 4.718 4.527 -0.002 0.000 0.346 4 F C 1.520 177.226 175.800 -0.156 0.000 1.128 4 F CA -0.572 57.351 58.000 -0.129 0.000 1.268 4 F CB -0.133 38.818 39.000 -0.082 0.000 1.161 4 F HN 0.128 nan 8.300 nan 0.000 0.583 5 K N 1.464 121.794 120.400 -0.117 0.000 2.448 5 K HA -0.014 4.304 4.320 -0.002 0.000 0.278 5 K C 0.346 176.932 176.600 -0.022 0.000 1.009 5 K CA 0.047 56.203 56.287 -0.219 0.000 0.995 5 K CB 0.380 32.460 32.500 -0.700 0.000 0.917 5 K HN 0.448 nan 8.250 nan 0.000 0.481 6 Q N 2.227 122.044 119.800 0.028 0.000 2.201 6 Q HA 0.066 4.405 4.340 -0.002 0.000 0.236 6 Q C -0.874 175.218 176.000 0.154 0.000 0.857 6 Q CA 0.194 56.055 55.803 0.097 0.000 1.025 6 Q CB 0.556 29.332 28.738 0.064 0.000 1.124 6 Q HN 0.427 nan 8.270 nan 0.000 0.473 7 Q N -0.298 119.642 119.800 0.233 0.000 2.204 7 Q HA 0.387 4.726 4.340 -0.002 0.000 0.254 7 Q C -0.743 175.519 176.000 0.436 0.000 0.981 7 Q CA -0.604 55.413 55.803 0.356 0.000 0.897 7 Q CB 1.282 30.320 28.738 0.500 0.000 1.273 7 Q HN -0.068 nan 8.270 nan 0.000 0.464 8 K N 0.533 121.135 120.400 0.338 0.000 2.383 8 K HA 0.011 4.330 4.320 -0.002 0.000 0.286 8 K C 0.602 177.321 176.600 0.198 0.000 1.051 8 K CA -0.113 56.310 56.287 0.227 0.000 0.974 8 K CB 0.762 33.342 32.500 0.133 0.000 0.968 8 K HN 0.375 nan 8.250 nan 0.000 0.475 9 V N 3.690 123.603 119.914 -0.001 0.000 2.594 9 V HA -0.232 3.887 4.120 -0.002 0.000 0.253 9 V C 1.286 177.359 176.094 -0.035 0.000 1.069 9 V CA 1.938 64.012 62.300 -0.378 0.000 1.082 9 V CB -0.221 31.365 31.823 -0.395 0.000 0.680 9 V HN 0.736 nan 8.190 nan 0.000 0.469 10 E N -0.060 120.168 120.200 0.047 0.000 2.150 10 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 10 E C 1.904 178.507 176.600 0.005 0.000 0.985 10 E CA 1.350 57.784 56.400 0.057 0.000 0.814 10 E CB -0.260 29.467 29.700 0.046 0.000 0.752 10 E HN 0.617 nan 8.360 nan 0.000 0.466 11 D N -0.343 120.025 120.400 -0.054 0.000 2.123 11 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 11 D C 1.127 177.173 176.300 -0.422 0.000 0.992 11 D CA 1.116 54.939 54.000 -0.295 0.000 0.833 11 D CB -0.109 40.384 40.800 -0.511 0.000 0.954 11 D HN 0.250 nan 8.370 nan 0.000 0.455 12 F N -1.731 118.215 119.950 -0.008 0.000 2.721 12 F HA 0.203 4.728 4.527 -0.002 0.000 0.301 12 F C 0.139 175.725 175.800 -0.355 0.000 1.096 12 F CA -0.101 57.832 58.000 -0.111 0.000 1.308 12 F CB 0.315 39.320 39.000 0.009 0.000 1.086 12 F HN -0.166 nan 8.300 nan 0.000 0.587 13 Y N -0.915 119.416 120.300 0.053 0.000 2.588 13 Y HA 0.372 4.921 4.550 -0.002 0.000 0.343 13 Y C -0.648 175.267 175.900 0.026 0.000 1.065 13 Y CA -1.710 56.415 58.100 0.042 0.000 1.038 13 Y CB 1.165 39.633 38.460 0.013 0.000 1.297 13 Y HN -0.301 nan 8.280 nan 0.000 0.467 14 D N 2.483 123.000 120.400 0.194 0.000 2.412 14 D HA 0.348 4.987 4.640 -0.002 0.000 0.224 14 D C -0.709 175.679 176.300 0.146 0.000 1.093 14 D CA -0.094 53.981 54.000 0.125 0.000 0.850 14 D CB 1.215 42.064 40.800 0.083 0.000 1.046 14 D HN 0.288 nan 8.370 nan 0.000 0.507 15 I N 1.387 122.037 120.570 0.134 0.000 2.472 15 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 15 I C 1.437 177.607 176.117 0.089 0.000 1.016 15 I CA 0.189 61.571 61.300 0.137 0.000 1.348 15 I CB 1.665 39.769 38.000 0.173 0.000 1.417 15 I HN 0.423 nan 8.210 nan 0.000 0.521 16 G N 3.501 112.351 108.800 0.084 0.000 3.341 16 G HA2 0.216 4.175 3.960 -0.002 0.000 0.186 16 G HA3 0.216 4.175 3.960 -0.002 0.000 0.186 16 G C -0.461 174.468 174.900 0.048 0.000 1.430 16 G CA -0.291 44.842 45.100 0.055 0.000 0.961 16 G HN 0.492 nan 8.290 nan 0.000 0.767 17 E N 0.699 120.927 120.200 0.046 0.000 2.418 17 E HA 0.232 4.580 4.350 -0.002 0.000 0.261 17 E C -0.219 176.410 176.600 0.048 0.000 1.070 17 E CA 0.019 56.442 56.400 0.039 0.000 0.931 17 E CB 0.697 30.418 29.700 0.036 0.000 0.954 17 E HN 0.337 nan 8.360 nan 0.000 0.439 18 E N 2.631 122.854 120.200 0.038 0.000 2.331 18 E HA 0.092 4.440 4.350 -0.002 0.000 0.272 18 E C 0.017 176.645 176.600 0.047 0.000 1.036 18 E CA -0.241 56.186 56.400 0.045 0.000 0.864 18 E CB 0.825 30.542 29.700 0.028 0.000 1.035 18 E HN 0.461 nan 8.360 nan 0.000 0.408 19 L N 2.891 124.149 121.223 0.058 0.000 2.537 19 L HA 0.402 4.741 4.340 -0.002 0.000 0.224 19 L C 0.342 177.242 176.870 0.049 0.000 1.065 19 L CA 0.867 55.739 54.840 0.054 0.000 0.860 19 L CB 1.096 43.192 42.059 0.061 0.000 1.086 19 L HN 0.717 nan 8.230 nan 0.000 0.482 20 G N -0.284 108.546 108.800 0.051 0.000 2.225 20 G HA2 0.128 4.087 3.960 -0.002 0.000 0.184 20 G HA3 0.128 4.087 3.960 -0.002 0.000 0.184 20 G C -0.680 174.248 174.900 0.048 0.000 2.549 20 G CA -0.164 44.962 45.100 0.044 0.000 0.925 20 G HN 0.140 nan 8.290 nan 0.000 0.550 21 S N 1.253 116.977 115.700 0.040 0.000 2.523 21 S HA 0.770 5.239 4.470 -0.002 0.000 0.275 21 S C 1.133 175.746 174.600 0.021 0.000 1.281 21 S CA 0.362 58.586 58.200 0.040 0.000 1.050 21 S CB 1.803 65.020 63.200 0.029 0.000 0.937 21 S HN 1.576 nan 8.310 nan 0.000 0.492 22 G N 1.250 110.066 108.800 0.027 0.000 2.531 22 G HA2 0.240 4.199 3.960 -0.002 0.000 0.253 22 G HA3 0.240 4.199 3.960 -0.002 0.000 0.253 22 G C 0.444 175.308 174.900 -0.060 0.000 1.439 22 G CA -0.349 44.749 45.100 -0.005 0.000 1.056 22 G HN 0.799 nan 8.290 nan 0.000 0.555 23 Q N -1.645 118.054 119.800 -0.168 0.000 2.083 23 Q HA -0.001 4.338 4.340 -0.002 0.000 0.198 23 Q C 1.985 177.747 176.000 -0.398 0.000 0.969 23 Q CA 1.370 56.939 55.803 -0.389 0.000 0.838 23 Q CB -0.087 28.220 28.738 -0.718 0.000 0.900 23 Q HN 0.506 nan 8.270 nan 0.000 0.436 24 F N -0.422 119.553 119.950 0.042 0.000 2.559 24 F HA 0.377 4.902 4.527 -0.002 0.000 0.286 24 F C 0.760 176.596 175.800 0.059 0.000 1.108 24 F CA 0.163 58.191 58.000 0.047 0.000 1.436 24 F CB 0.181 39.208 39.000 0.045 0.000 1.130 24 F HN -0.020 nan 8.300 nan 0.000 0.584 25 A N 0.372 123.323 122.820 0.219 0.000 2.354 25 A HA 0.770 5.089 4.320 -0.002 0.000 0.321 25 A C -0.852 176.814 177.584 0.136 0.000 1.125 25 A CA -0.455 51.688 52.037 0.176 0.000 0.799 25 A CB 0.796 19.892 19.000 0.160 0.000 1.293 25 A HN 0.117 nan 8.150 nan 0.000 0.452 26 I N 1.996 122.668 120.570 0.171 0.000 2.448 26 I HA 0.267 4.436 4.170 -0.002 0.000 0.281 26 I C -0.745 175.508 176.117 0.226 0.000 1.027 26 I CA -0.626 60.766 61.300 0.153 0.000 1.111 26 I CB 1.682 39.745 38.000 0.105 0.000 1.236 26 I HN 0.302 nan 8.210 nan 0.000 0.452 27 V N 6.703 126.711 119.914 0.156 0.000 2.607 27 V HA 0.390 4.509 4.120 -0.002 0.000 0.289 27 V C 0.175 176.363 176.094 0.156 0.000 1.053 27 V CA -0.374 62.016 62.300 0.150 0.000 0.996 27 V CB 1.314 33.193 31.823 0.093 0.000 0.995 27 V HN 0.632 nan 8.190 nan 0.000 0.476 28 K N 2.952 123.460 120.400 0.180 0.000 2.498 28 K HA 0.410 4.729 4.320 -0.002 0.000 0.254 28 K C -0.783 175.891 176.600 0.122 0.000 0.933 28 K CA -0.996 55.388 56.287 0.161 0.000 0.806 28 K CB 2.756 35.396 32.500 0.234 0.000 1.301 28 K HN 0.583 nan 8.250 nan 0.000 0.432 29 K N 1.550 122.006 120.400 0.093 0.000 2.440 29 K HA 0.133 4.452 4.320 -0.002 0.000 0.270 29 K C -0.224 176.438 176.600 0.103 0.000 0.980 29 K CA 0.032 56.368 56.287 0.081 0.000 0.953 29 K CB 0.337 32.874 32.500 0.060 0.000 0.925 29 K HN 0.822 nan 8.250 nan 0.000 0.497 30 C N 1.221 120.590 119.300 0.115 0.000 3.316 30 C HA 0.758 5.217 4.460 -0.002 0.000 0.360 30 C C -1.532 173.579 174.990 0.202 0.000 1.560 30 C CA -1.176 57.938 59.018 0.159 0.000 1.229 30 C CB 1.396 29.229 27.740 0.155 0.000 1.823 30 C HN 1.073 nan 8.230 nan 0.000 0.440 31 R N 0.991 121.654 120.500 0.272 0.000 2.549 31 R HA 0.397 4.736 4.340 -0.002 0.000 0.291 31 R C -0.913 175.535 176.300 0.248 0.000 1.164 31 R CA -0.026 56.213 56.100 0.233 0.000 0.973 31 R CB 1.263 31.630 30.300 0.112 0.000 1.210 31 R HN 0.988 nan 8.270 nan 0.000 0.422 32 E N 3.539 123.902 120.200 0.271 0.000 2.480 32 E HA -0.071 4.278 4.350 -0.002 0.000 0.258 32 E C 0.134 176.677 176.600 -0.096 0.000 0.984 32 E CA 0.383 56.695 56.400 -0.147 0.000 0.930 32 E CB 0.914 30.616 29.700 0.003 0.000 0.936 32 E HN 0.557 nan 8.360 nan 0.000 0.466 33 K N 1.887 122.184 120.400 -0.171 0.000 2.062 33 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 33 K C 2.096 178.673 176.600 -0.038 0.000 1.051 33 K CA 1.447 57.690 56.287 -0.073 0.000 0.941 33 K CB -0.010 32.442 32.500 -0.080 0.000 0.719 33 K HN 0.576 nan 8.250 nan 0.000 0.440 34 S N 0.315 115.995 115.700 -0.034 0.000 2.447 34 S HA -0.110 4.358 4.470 -0.002 0.000 0.233 34 S C 1.932 176.542 174.600 0.018 0.000 1.006 34 S CA 1.556 59.760 58.200 0.007 0.000 0.957 34 S CB -0.353 62.868 63.200 0.034 0.000 0.773 34 S HN 0.423 nan 8.310 nan 0.000 0.507 35 T N -4.271 110.297 114.554 0.023 0.000 2.964 35 T HA 0.536 4.885 4.350 -0.002 0.000 0.250 35 T C 1.589 176.301 174.700 0.021 0.000 0.982 35 T CA 0.678 62.799 62.100 0.035 0.000 0.959 35 T CB -0.049 68.862 68.868 0.072 0.000 1.141 35 T HN 1.195 nan 8.240 nan 0.000 0.494 36 G N 1.720 110.531 108.800 0.019 0.000 2.143 36 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.249 36 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.249 36 G C -0.108 174.791 174.900 -0.002 0.000 0.981 36 G CA 0.239 45.345 45.100 0.010 0.000 0.665 36 G HN 0.657 nan 8.290 nan 0.000 0.528 37 L N 0.460 121.687 121.223 0.007 0.000 2.350 37 L HA 0.489 4.827 4.340 -0.002 0.000 0.275 37 L C 0.772 177.567 176.870 -0.125 0.000 1.099 37 L CA -0.584 54.198 54.840 -0.097 0.000 0.808 37 L CB 0.934 42.911 42.059 -0.137 0.000 1.149 37 L HN 0.163 nan 8.230 nan 0.000 0.442 38 E N 1.744 121.784 120.200 -0.266 0.000 2.266 38 E HA 0.421 4.770 4.350 -0.002 0.000 0.277 38 E C -1.535 174.789 176.600 -0.460 0.000 1.018 38 E CA -0.319 55.966 56.400 -0.192 0.000 0.840 38 E CB 1.429 31.059 29.700 -0.116 0.000 1.082 38 E HN 0.303 nan 8.360 nan 0.000 0.395 39 Y N -0.347 119.956 120.300 0.005 0.000 2.669 39 Y HA 0.539 5.088 4.550 -0.002 0.000 0.335 39 Y C -0.115 175.772 175.900 -0.022 0.000 1.116 39 Y CA -1.075 57.009 58.100 -0.026 0.000 1.081 39 Y CB 1.467 39.898 38.460 -0.048 0.000 1.297 39 Y HN 0.539 nan 8.280 nan 0.000 0.484 40 A N 0.632 123.539 122.820 0.146 0.000 2.295 40 A HA 0.840 5.159 4.320 -0.002 0.000 0.318 40 A C -0.911 176.663 177.584 -0.017 0.000 1.134 40 A CA -0.248 51.827 52.037 0.063 0.000 0.827 40 A CB 0.291 19.322 19.000 0.053 0.000 1.136 40 A HN 0.905 nan 8.150 nan 0.000 0.493 41 A N 1.943 124.725 122.820 -0.064 0.000 2.483 41 A HA 0.519 4.838 4.320 -0.002 0.000 0.308 41 A C -0.156 177.255 177.584 -0.290 0.000 1.291 41 A CA -0.519 51.357 52.037 -0.269 0.000 0.774 41 A CB 0.129 18.930 19.000 -0.331 0.000 1.134 41 A HN 0.748 nan 8.150 nan 0.000 0.471 42 K N 2.979 123.234 120.400 -0.242 0.000 2.262 42 K HA 0.314 4.633 4.320 -0.002 0.000 0.288 42 K C -1.363 175.127 176.600 -0.183 0.000 1.090 42 K CA -0.176 56.047 56.287 -0.107 0.000 0.918 42 K CB -0.073 32.405 32.500 -0.038 0.000 1.139 42 K HN 0.501 nan 8.250 nan 0.000 0.462 43 F N 6.208 126.169 119.950 0.018 0.000 2.566 43 F HA 0.223 4.749 4.527 -0.002 0.000 0.349 43 F C 0.385 176.215 175.800 0.050 0.000 1.245 43 F CA -0.437 57.579 58.000 0.027 0.000 1.169 43 F CB 0.077 39.092 39.000 0.024 0.000 1.470 43 F HN 0.304 nan 8.300 nan 0.000 0.634 44 I N 3.220 123.885 120.570 0.158 0.000 2.471 44 I HA 0.069 4.238 4.170 -0.002 0.000 0.286 44 I C 0.367 176.582 176.117 0.163 0.000 1.079 44 I CA -0.492 60.898 61.300 0.149 0.000 1.398 44 I CB 0.747 38.805 38.000 0.097 0.000 1.403 44 I HN 0.274 nan 8.210 nan 0.000 0.530 45 K N 7.210 127.710 120.400 0.167 0.000 2.276 45 K HA 0.243 4.562 4.320 -0.002 0.000 0.283 45 K C -0.432 176.236 176.600 0.115 0.000 1.044 45 K CA -0.217 56.157 56.287 0.145 0.000 0.944 45 K CB 0.606 33.197 32.500 0.152 0.000 1.012 45 K HN 0.327 nan 8.250 nan 0.000 0.472 46 K N 2.751 123.208 120.400 0.095 0.000 2.180 46 K HA 0.210 4.529 4.320 -0.002 0.000 0.251 46 K C 0.361 176.993 176.600 0.053 0.000 1.014 46 K CA -0.458 55.868 56.287 0.066 0.000 0.913 46 K CB 0.638 33.175 32.500 0.061 0.000 1.008 46 K HN 0.464 nan 8.250 nan 0.000 0.490 47 R N 0.693 121.209 120.500 0.028 0.000 2.549 47 R HA 0.109 4.448 4.340 -0.002 0.000 0.259 47 R C 0.917 177.231 176.300 0.023 0.000 1.095 47 R CA -0.416 55.698 56.100 0.023 0.000 1.148 47 R CB 0.901 31.201 30.300 -0.001 0.000 1.181 47 R HN 0.605 nan 8.270 nan 0.000 0.571 48 Q N -0.304 119.510 119.800 0.022 0.000 2.622 48 Q HA 0.189 4.527 4.340 -0.002 0.000 0.208 48 Q C 0.220 176.227 176.000 0.012 0.000 0.911 48 Q CA 0.589 56.404 55.803 0.020 0.000 0.893 48 Q CB 0.267 29.019 28.738 0.024 0.000 1.124 48 Q HN 0.421 nan 8.270 nan 0.000 0.634 49 S N -0.133 115.573 115.700 0.011 0.000 2.595 49 S HA 0.480 4.948 4.470 -0.002 0.000 0.281 49 S C -1.208 173.396 174.600 0.006 0.000 1.117 49 S CA -0.814 57.390 58.200 0.007 0.000 0.873 49 S CB 1.176 64.379 63.200 0.006 0.000 1.108 49 S HN 0.272 nan 8.310 nan 0.000 0.477 50 R N 2.015 122.517 120.500 0.003 0.000 2.619 50 R HA 0.410 4.749 4.340 -0.002 0.000 0.268 50 R C 0.623 176.927 176.300 0.006 0.000 0.990 50 R CA 0.558 56.659 56.100 0.002 0.000 1.092 50 R CB -0.477 29.823 30.300 0.000 0.000 0.935 50 R HN 1.282 nan 8.270 nan 0.000 0.415 51 A N 2.005 124.829 122.820 0.007 0.000 2.466 51 A HA -0.187 4.131 4.320 -0.002 0.000 0.295 51 A C -0.302 177.296 177.584 0.022 0.000 1.465 51 A CA 0.898 52.944 52.037 0.015 0.000 0.744 51 A CB -1.719 17.288 19.000 0.013 0.000 1.098 51 A HN 0.680 nan 8.150 nan 0.000 0.402 52 S N -0.135 115.581 115.700 0.027 0.000 2.452 52 S HA 0.408 4.877 4.470 -0.002 0.000 0.284 52 S C 1.388 176.025 174.600 0.062 0.000 1.171 52 S CA -0.449 57.776 58.200 0.041 0.000 1.064 52 S CB 1.237 64.462 63.200 0.041 0.000 0.967 52 S HN 0.624 nan 8.310 nan 0.000 0.484 53 R N 2.133 122.677 120.500 0.074 0.000 2.120 53 R HA -0.014 4.325 4.340 -0.002 0.000 0.234 53 R C 0.464 176.881 176.300 0.194 0.000 1.123 53 R CA 0.985 57.154 56.100 0.114 0.000 0.975 53 R CB -0.149 30.206 30.300 0.092 0.000 0.866 53 R HN 0.421 nan 8.270 nan 0.000 0.446 54 R N 1.080 121.671 120.500 0.153 0.000 2.248 54 R HA 0.403 4.742 4.340 -0.002 0.000 0.328 54 R C 0.129 176.541 176.300 0.187 0.000 1.067 54 R CA 0.554 56.768 56.100 0.189 0.000 0.924 54 R CB 0.817 31.184 30.300 0.111 0.000 1.013 54 R HN 0.408 nan 8.270 nan 0.000 0.454 55 G N 0.730 109.705 108.800 0.292 0.000 2.315 55 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.296 55 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.296 55 G C -1.620 173.240 174.900 -0.067 0.000 1.289 55 G CA -0.986 44.208 45.100 0.157 0.000 0.996 55 G HN 0.391 nan 8.290 nan 0.000 0.487 56 V N 0.522 120.390 119.914 -0.077 0.000 2.808 56 V HA 0.692 4.810 4.120 -0.002 0.000 0.308 56 V C 0.740 176.790 176.094 -0.073 0.000 1.099 56 V CA -0.162 62.037 62.300 -0.169 0.000 0.920 56 V CB 1.552 33.287 31.823 -0.147 0.000 1.014 56 V HN 1.762 nan 8.190 nan 0.000 0.425 57 S N 3.270 118.921 115.700 -0.082 0.000 2.584 57 S HA 0.281 4.750 4.470 -0.002 0.000 0.270 57 S C 1.001 175.585 174.600 -0.027 0.000 1.346 57 S CA -0.133 58.041 58.200 -0.044 0.000 1.018 57 S CB 1.214 64.388 63.200 -0.043 0.000 0.899 57 S HN 0.741 nan 8.310 nan 0.000 0.542 58 R N 1.013 121.497 120.500 -0.027 0.000 2.083 58 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 58 R C 2.270 178.546 176.300 -0.041 0.000 1.137 58 R CA 2.237 58.313 56.100 -0.039 0.000 0.951 58 R CB -0.819 29.445 30.300 -0.060 0.000 0.851 58 R HN 0.935 nan 8.270 nan 0.000 0.434 59 E N 0.113 120.291 120.200 -0.036 0.000 2.110 59 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 59 E C 1.304 177.891 176.600 -0.023 0.000 0.988 59 E CA 1.505 57.887 56.400 -0.031 0.000 0.804 59 E CB 0.034 29.723 29.700 -0.019 0.000 0.745 59 E HN 0.528 nan 8.360 nan 0.000 0.458 60 E N -0.139 120.048 120.200 -0.022 0.000 2.371 60 E HA -0.033 4.316 4.350 -0.002 0.000 0.194 60 E C 2.003 178.598 176.600 -0.009 0.000 1.012 60 E CA 0.228 56.613 56.400 -0.025 0.000 0.860 60 E CB 0.202 29.873 29.700 -0.049 0.000 0.811 60 E HN 0.360 nan 8.360 nan 0.000 0.502 61 I N 1.104 121.685 120.570 0.017 0.000 2.235 61 I HA -0.201 3.968 4.170 -0.002 0.000 0.241 61 I C 2.122 178.312 176.117 0.122 0.000 1.085 61 I CA 1.008 62.354 61.300 0.076 0.000 1.378 61 I CB -0.127 37.951 38.000 0.130 0.000 1.076 61 I HN 0.033 nan 8.210 nan 0.000 0.415 62 E N 0.563 120.829 120.200 0.111 0.000 2.171 62 E HA -0.299 4.050 4.350 -0.002 0.000 0.197 62 E C 2.224 178.848 176.600 0.039 0.000 0.997 62 E CA 1.153 57.617 56.400 0.106 0.000 0.810 62 E CB -0.156 29.536 29.700 -0.014 0.000 0.738 62 E HN 0.356 nan 8.360 nan 0.000 0.467 63 R N 1.144 121.638 120.500 -0.010 0.000 2.062 63 R HA -0.148 4.191 4.340 -0.002 0.000 0.229 63 R C 2.240 178.510 176.300 -0.051 0.000 1.128 63 R CA 1.541 57.602 56.100 -0.064 0.000 0.960 63 R CB -0.055 30.185 30.300 -0.100 0.000 0.855 63 R HN 0.104 nan 8.270 nan 0.000 0.432 64 E N -0.060 120.129 120.200 -0.018 0.000 2.077 64 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 64 E C 1.803 178.375 176.600 -0.047 0.000 0.989 64 E CA 1.478 57.872 56.400 -0.009 0.000 0.800 64 E CB 0.166 29.876 29.700 0.017 0.000 0.746 64 E HN 0.248 nan 8.360 nan 0.000 0.452 65 V N 0.562 120.457 119.914 -0.032 0.000 2.453 65 V HA -0.209 3.909 4.120 -0.002 0.000 0.247 65 V C 2.488 178.539 176.094 -0.072 0.000 1.048 65 V CA 1.679 63.933 62.300 -0.077 0.000 1.049 65 V CB -0.423 31.351 31.823 -0.082 0.000 0.672 65 V HN 0.316 nan 8.190 nan 0.000 0.457 66 S N -0.028 115.650 115.700 -0.036 0.000 2.359 66 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 66 S C 1.943 176.488 174.600 -0.091 0.000 1.035 66 S CA 1.910 60.078 58.200 -0.054 0.000 1.018 66 S CB -0.347 62.820 63.200 -0.055 0.000 0.876 66 S HN 0.525 nan 8.310 nan 0.000 0.448 67 I N 0.698 121.201 120.570 -0.111 0.000 2.353 67 I HA -0.091 4.077 4.170 -0.002 0.000 0.248 67 I C 2.060 178.037 176.117 -0.233 0.000 1.119 67 I CA 0.517 61.729 61.300 -0.147 0.000 1.417 67 I CB -0.228 37.706 38.000 -0.111 0.000 1.078 67 I HN 0.300 nan 8.210 nan 0.000 0.421 68 L N 0.587 121.656 121.223 -0.257 0.000 2.131 68 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 68 L C 2.509 179.269 176.870 -0.183 0.000 1.092 68 L CA 1.719 56.381 54.840 -0.297 0.000 0.759 68 L CB -0.969 40.951 42.059 -0.232 0.000 0.903 68 L HN 0.148 nan 8.230 nan 0.000 0.435 69 R N -1.169 119.251 120.500 -0.134 0.000 2.115 69 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 69 R C 2.108 178.372 176.300 -0.060 0.000 1.111 69 R CA 0.917 56.962 56.100 -0.092 0.000 0.976 69 R CB -0.181 30.069 30.300 -0.083 0.000 0.870 69 R HN 0.505 nan 8.270 nan 0.000 0.445 70 Q N -0.065 119.695 119.800 -0.065 0.000 2.291 70 Q HA -0.017 4.322 4.340 -0.002 0.000 0.205 70 Q C -0.024 176.005 176.000 0.049 0.000 0.970 70 Q CA 0.550 56.337 55.803 -0.027 0.000 0.876 70 Q CB 0.427 29.129 28.738 -0.060 0.000 0.935 70 Q HN 0.067 nan 8.270 nan 0.000 0.455 71 V N 2.646 122.576 119.914 0.026 0.000 2.304 71 V HA 0.106 4.225 4.120 -0.002 0.000 0.262 71 V C -0.715 175.466 176.094 0.146 0.000 1.061 71 V CA -0.057 62.340 62.300 0.162 0.000 0.872 71 V CB 0.807 32.602 31.823 -0.045 0.000 1.077 71 V HN 0.184 nan 8.190 nan 0.000 0.480 72 L N 5.934 127.271 121.223 0.190 0.000 2.324 72 L HA 0.622 4.960 4.340 -0.002 0.000 0.274 72 L C -0.364 176.359 176.870 -0.246 0.000 1.012 72 L CA 0.067 54.909 54.840 0.004 0.000 0.859 72 L CB 0.588 42.661 42.059 0.024 0.000 1.224 72 L HN 0.642 nan 8.230 nan 0.000 0.429 73 H N 2.655 121.540 119.070 -0.309 0.000 3.079 73 H HA 0.170 4.725 4.556 -0.002 0.000 0.356 73 H C 0.358 175.603 175.328 -0.138 0.000 1.221 73 H CA -0.340 55.469 56.048 -0.399 0.000 1.185 73 H CB 1.928 31.278 29.762 -0.688 0.000 1.882 73 H HN 0.749 nan 8.280 nan 0.000 0.543 74 H N 2.568 121.296 119.070 -0.570 0.000 2.495 74 H HA 0.006 4.561 4.556 -0.002 0.000 0.287 74 H C -0.004 175.369 175.328 0.075 0.000 1.033 74 H CA 1.045 56.976 56.048 -0.195 0.000 1.307 74 H CB 0.067 29.755 29.762 -0.124 0.000 1.401 74 H HN 0.445 nan 8.280 nan 0.000 0.555 75 N N 0.383 118.934 118.700 -0.249 0.000 2.280 75 N HA 0.149 4.887 4.740 -0.002 0.000 0.192 75 N C -0.748 174.880 175.510 0.196 0.000 1.109 75 N CA -0.132 52.971 53.050 0.087 0.000 0.855 75 N CB 1.080 39.593 38.487 0.043 0.000 0.974 75 N HN 0.000 nan 8.380 nan 0.000 0.482 76 V N 1.198 121.238 119.914 0.211 0.000 2.604 76 V HA 0.307 4.426 4.120 -0.002 0.000 0.305 76 V C 0.211 176.409 176.094 0.172 0.000 1.043 76 V CA -1.182 61.265 62.300 0.245 0.000 0.888 76 V CB 2.387 34.401 31.823 0.319 0.000 0.995 76 V HN 0.094 nan 8.190 nan 0.000 0.429 77 I N 3.811 124.500 120.570 0.198 0.000 2.948 77 I HA 0.188 4.356 4.170 -0.002 0.000 0.290 77 I C 0.550 176.710 176.117 0.072 0.000 1.226 77 I CA 0.825 62.205 61.300 0.134 0.000 1.413 77 I CB 1.100 39.204 38.000 0.173 0.000 1.352 77 I HN 0.971 nan 8.210 nan 0.000 0.597 78 T N 5.819 120.408 114.554 0.057 0.000 2.876 78 T HA 0.464 4.813 4.350 -0.002 0.000 0.289 78 T C -0.645 174.082 174.700 0.045 0.000 1.014 78 T CA -0.859 61.263 62.100 0.036 0.000 0.986 78 T CB 1.676 70.574 68.868 0.051 0.000 1.021 78 T HN 0.463 nan 8.240 nan 0.000 0.458 79 L N 3.091 124.312 121.223 -0.003 0.000 2.265 79 L HA 0.368 4.707 4.340 -0.002 0.000 0.288 79 L C 1.214 178.083 176.870 -0.002 0.000 1.058 79 L CA -0.154 54.669 54.840 -0.027 0.000 0.809 79 L CB 0.303 42.303 42.059 -0.099 0.000 1.179 79 L HN 0.938 nan 8.230 nan 0.000 0.429 80 H N 2.828 121.830 119.070 -0.114 0.000 2.370 80 H HA 0.140 4.695 4.556 -0.002 0.000 0.304 80 H C -0.402 174.816 175.328 -0.183 0.000 1.055 80 H CA 0.762 56.715 56.048 -0.160 0.000 1.373 80 H CB 0.839 30.377 29.762 -0.374 0.000 1.423 80 H HN 0.706 nan 8.280 nan 0.000 0.533 81 D N -0.901 119.366 120.400 -0.223 0.000 2.639 81 D HA 0.310 4.948 4.640 -0.002 0.000 0.271 81 D C -1.572 174.571 176.300 -0.261 0.000 1.254 81 D CA -0.445 53.391 54.000 -0.275 0.000 0.810 81 D CB 2.639 43.345 40.800 -0.156 0.000 1.351 81 D HN -0.043 nan 8.370 nan 0.000 0.427 82 V N 2.387 122.085 119.914 -0.360 0.000 2.577 82 V HA 0.383 4.502 4.120 -0.002 0.000 0.294 82 V C -1.071 174.769 176.094 -0.424 0.000 1.052 82 V CA -0.659 61.392 62.300 -0.416 0.000 0.891 82 V CB 0.979 32.390 31.823 -0.686 0.000 1.017 82 V HN 0.454 nan 8.190 nan 0.000 0.436 83 Y N 2.587 122.736 120.300 -0.252 0.000 2.596 83 Y HA 0.806 5.355 4.550 -0.002 0.000 0.326 83 Y C 0.557 176.442 175.900 -0.024 0.000 1.167 83 Y CA -0.739 57.301 58.100 -0.100 0.000 1.246 83 Y CB 1.596 40.025 38.460 -0.052 0.000 1.347 83 Y HN 0.781 nan 8.280 nan 0.000 0.515 84 E N 0.333 120.687 120.200 0.258 0.000 2.437 84 E HA 0.487 4.836 4.350 -0.002 0.000 0.280 84 E C -1.871 174.850 176.600 0.202 0.000 1.044 84 E CA -1.081 55.459 56.400 0.233 0.000 0.826 84 E CB 2.377 32.256 29.700 0.299 0.000 1.358 84 E HN 0.638 nan 8.360 nan 0.000 0.459 85 N N 0.116 118.918 118.700 0.170 0.000 3.277 85 N HA 0.219 4.958 4.740 -0.002 0.000 0.278 85 N C 0.076 175.651 175.510 0.107 0.000 1.544 85 N CA -0.628 52.503 53.050 0.135 0.000 0.869 85 N CB 0.798 39.368 38.487 0.138 0.000 1.584 85 N HN 0.493 nan 8.380 nan 0.000 0.564 86 R N -0.009 120.541 120.500 0.084 0.000 2.133 86 R HA -0.107 4.232 4.340 -0.002 0.000 0.245 86 R C 1.815 178.157 176.300 0.070 0.000 1.137 86 R CA 3.163 59.302 56.100 0.065 0.000 0.947 86 R CB -1.403 28.928 30.300 0.052 0.000 0.865 86 R HN 0.734 nan 8.270 nan 0.000 0.437 87 T N -0.281 114.321 114.554 0.080 0.000 2.781 87 T HA 0.038 4.387 4.350 -0.002 0.000 0.252 87 T C 0.116 174.881 174.700 0.108 0.000 1.039 87 T CA 1.169 63.318 62.100 0.081 0.000 1.147 87 T CB -0.086 68.824 68.868 0.070 0.000 0.865 87 T HN 0.240 nan 8.240 nan 0.000 0.423 88 D N -0.123 120.364 120.400 0.145 0.000 2.350 88 D HA 0.567 5.206 4.640 -0.002 0.000 0.238 88 D C -1.266 175.141 176.300 0.179 0.000 0.989 88 D CA -0.561 53.548 54.000 0.182 0.000 0.921 88 D CB 2.192 43.160 40.800 0.281 0.000 1.297 88 D HN -0.068 nan 8.370 nan 0.000 0.490 89 V N 1.642 121.655 119.914 0.164 0.000 2.370 89 V HA 0.360 4.478 4.120 -0.002 0.000 0.279 89 V C -0.445 175.668 176.094 0.032 0.000 1.029 89 V CA -0.638 61.749 62.300 0.145 0.000 0.870 89 V CB 1.503 33.455 31.823 0.214 0.000 0.984 89 V HN 0.344 nan 8.190 nan 0.000 0.451 90 V N 7.695 127.572 119.914 -0.062 0.000 2.435 90 V HA 0.571 4.690 4.120 -0.002 0.000 0.290 90 V C -0.423 175.498 176.094 -0.289 0.000 1.030 90 V CA -0.433 61.684 62.300 -0.306 0.000 0.881 90 V CB 1.557 32.983 31.823 -0.663 0.000 0.983 90 V HN 0.733 nan 8.190 nan 0.000 0.445 91 L N 7.319 128.362 121.223 -0.301 0.000 2.282 91 L HA 0.548 4.887 4.340 -0.002 0.000 0.288 91 L C -0.456 176.254 176.870 -0.267 0.000 1.033 91 L CA -0.769 53.918 54.840 -0.256 0.000 0.807 91 L CB 1.579 43.525 42.059 -0.189 0.000 1.209 91 L HN 0.418 nan 8.230 nan 0.000 0.423 92 I N 5.190 125.609 120.570 -0.252 0.000 2.291 92 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 92 I C 0.146 176.190 176.117 -0.122 0.000 1.064 92 I CA 0.041 61.179 61.300 -0.269 0.000 1.269 92 I CB 0.467 38.231 38.000 -0.393 0.000 1.418 92 I HN 0.488 nan 8.210 nan 0.000 0.485 93 L N 4.421 125.624 121.223 -0.032 0.000 2.313 93 L HA 0.441 4.780 4.340 -0.002 0.000 0.268 93 L C 0.745 177.728 176.870 0.188 0.000 1.010 93 L CA -0.938 53.937 54.840 0.058 0.000 0.814 93 L CB 1.444 43.522 42.059 0.032 0.000 1.304 93 L HN 0.510 nan 8.230 nan 0.000 0.441 94 E N 1.362 121.664 120.200 0.171 0.000 2.415 94 E HA 0.034 4.382 4.350 -0.002 0.000 0.263 94 E C -0.805 175.840 176.600 0.075 0.000 0.995 94 E CA -0.606 55.881 56.400 0.145 0.000 0.915 94 E CB 0.895 30.645 29.700 0.083 0.000 0.951 94 E HN 0.333 nan 8.360 nan 0.000 0.449 95 L N 5.886 127.116 121.223 0.011 0.000 2.433 95 L HA 0.123 4.462 4.340 -0.002 0.000 0.275 95 L C -1.062 175.802 176.870 -0.011 0.000 1.128 95 L CA 0.104 54.941 54.840 -0.005 0.000 0.875 95 L CB 0.957 42.984 42.059 -0.052 0.000 1.171 95 L HN 0.403 nan 8.230 nan 0.000 0.463 96 V N 5.078 125.001 119.914 0.015 0.000 2.266 96 V HA 0.260 4.379 4.120 -0.002 0.000 0.271 96 V C 0.551 176.657 176.094 0.020 0.000 1.032 96 V CA 0.173 62.483 62.300 0.017 0.000 0.806 96 V CB 0.668 32.516 31.823 0.042 0.000 1.052 96 V HN 0.933 nan 8.190 nan 0.000 0.449 97 S N 1.271 116.975 115.700 0.006 0.000 2.562 97 S HA 0.213 4.682 4.470 -0.002 0.000 0.246 97 S C 1.285 175.894 174.600 0.014 0.000 1.056 97 S CA 0.226 58.434 58.200 0.013 0.000 1.042 97 S CB 0.790 63.993 63.200 0.005 0.000 0.822 97 S HN 0.704 nan 8.310 nan 0.000 0.465 98 G N 0.519 109.327 108.800 0.014 0.000 3.126 98 G HA2 0.546 4.505 3.960 -0.002 0.000 0.224 98 G HA3 0.546 4.505 3.960 -0.002 0.000 0.224 98 G C 0.865 175.783 174.900 0.030 0.000 1.142 98 G CA 0.012 45.117 45.100 0.007 0.000 0.759 98 G HN 1.162 nan 8.290 nan 0.000 0.550 99 G N 0.040 108.869 108.800 0.048 0.000 2.782 99 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.228 99 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.228 99 G C -0.353 174.596 174.900 0.081 0.000 1.372 99 G CA -0.496 44.649 45.100 0.075 0.000 0.862 99 G HN 0.433 nan 8.290 nan 0.000 0.547 100 E N -0.574 119.695 120.200 0.115 0.000 2.390 100 E HA 0.319 4.668 4.350 -0.002 0.000 0.261 100 E C 1.538 178.219 176.600 0.135 0.000 1.076 100 E CA -0.283 56.189 56.400 0.120 0.000 0.905 100 E CB 1.174 30.978 29.700 0.173 0.000 0.984 100 E HN 0.559 nan 8.360 nan 0.000 0.427 101 L N 2.822 124.120 121.223 0.124 0.000 1.989 101 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 101 L C 1.685 178.709 176.870 0.256 0.000 1.071 101 L CA 1.847 56.773 54.840 0.144 0.000 0.749 101 L CB -0.427 41.724 42.059 0.153 0.000 0.890 101 L HN 0.590 nan 8.230 nan 0.000 0.431 102 F N 0.389 120.355 119.950 0.027 0.000 2.250 102 F HA -0.232 4.293 4.527 -0.002 0.000 0.301 102 F C 2.585 178.137 175.800 -0.414 0.000 1.077 102 F CA 1.453 59.449 58.000 -0.007 0.000 1.348 102 F CB -1.083 37.982 39.000 0.109 0.000 1.040 102 F HN 0.389 nan 8.300 nan 0.000 0.509 103 D N -0.618 119.698 120.400 -0.139 0.000 2.117 103 D HA -0.233 4.406 4.640 -0.002 0.000 0.198 103 D C 2.338 178.614 176.300 -0.039 0.000 0.982 103 D CA 0.842 54.734 54.000 -0.180 0.000 0.828 103 D CB -0.227 40.675 40.800 0.171 0.000 0.967 103 D HN 0.319 nan 8.370 nan 0.000 0.464 104 F N 1.322 121.217 119.950 -0.092 0.000 2.134 104 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 104 F C 2.223 177.938 175.800 -0.143 0.000 1.097 104 F CA 1.013 58.953 58.000 -0.099 0.000 1.264 104 F CB -0.153 38.776 39.000 -0.118 0.000 1.001 104 F HN -0.106 nan 8.300 nan 0.000 0.479 105 L N 0.025 121.079 121.223 -0.282 0.000 2.201 105 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 105 L C 2.640 179.314 176.870 -0.326 0.000 1.105 105 L CA 0.870 55.443 54.840 -0.445 0.000 0.775 105 L CB -1.019 40.737 42.059 -0.506 0.000 0.913 105 L HN 0.270 nan 8.230 nan 0.000 0.440 106 A N -0.841 121.903 122.820 -0.125 0.000 2.119 106 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 106 A C 2.148 179.679 177.584 -0.089 0.000 1.152 106 A CA 0.739 52.773 52.037 -0.005 0.000 0.708 106 A CB -0.168 18.783 19.000 -0.082 0.000 0.805 106 A HN 0.298 nan 8.150 nan 0.000 0.460 107 Q N 0.273 119.966 119.800 -0.180 0.000 2.297 107 Q HA 0.021 4.360 4.340 -0.002 0.000 0.204 107 Q C 0.197 176.073 176.000 -0.208 0.000 0.962 107 Q CA 0.610 56.313 55.803 -0.168 0.000 0.879 107 Q CB 0.038 28.663 28.738 -0.190 0.000 0.947 107 Q HN 0.266 nan 8.270 nan 0.000 0.462 108 K N 2.062 122.282 120.400 -0.299 0.000 2.447 108 K HA -0.084 4.235 4.320 -0.002 0.000 0.281 108 K C 1.053 177.559 176.600 -0.157 0.000 1.031 108 K CA 0.168 56.288 56.287 -0.278 0.000 1.019 108 K CB 0.659 32.964 32.500 -0.324 0.000 0.918 108 K HN 0.337 nan 8.250 nan 0.000 0.476 109 E N 1.826 121.955 120.200 -0.119 0.000 2.114 109 E HA -0.203 4.146 4.350 -0.002 0.000 0.199 109 E C 0.096 176.653 176.600 -0.071 0.000 1.008 109 E CA 1.237 57.592 56.400 -0.075 0.000 0.810 109 E CB -0.104 29.563 29.700 -0.055 0.000 0.739 109 E HN 0.499 nan 8.360 nan 0.000 0.456 110 S N -0.562 115.087 115.700 -0.085 0.000 2.578 110 S HA 0.556 5.025 4.470 -0.002 0.000 0.285 110 S C -1.074 173.478 174.600 -0.081 0.000 1.126 110 S CA -1.109 57.047 58.200 -0.074 0.000 0.878 110 S CB 1.808 64.978 63.200 -0.049 0.000 1.091 110 S HN 0.236 nan 8.310 nan 0.000 0.450 111 L N 3.280 124.452 121.223 -0.084 0.000 2.555 111 L HA 0.558 4.897 4.340 -0.002 0.000 0.264 111 L C 0.103 176.938 176.870 -0.057 0.000 0.972 111 L CA -0.064 54.728 54.840 -0.079 0.000 0.876 111 L CB 1.616 43.587 42.059 -0.147 0.000 1.216 111 L HN 1.196 nan 8.230 nan 0.000 0.415 112 S N 2.561 118.242 115.700 -0.031 0.000 2.645 112 S HA 0.288 4.757 4.470 -0.002 0.000 0.266 112 S C 0.833 175.431 174.600 -0.004 0.000 1.258 112 S CA -0.321 57.868 58.200 -0.018 0.000 0.990 112 S CB 1.483 64.672 63.200 -0.019 0.000 0.967 112 S HN 0.707 nan 8.310 nan 0.000 0.556 113 E N 0.234 120.453 120.200 0.032 0.000 2.204 113 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 113 E C 1.862 178.425 176.600 -0.063 0.000 0.989 113 E CA 1.125 57.578 56.400 0.088 0.000 0.824 113 E CB -0.076 29.779 29.700 0.259 0.000 0.756 113 E HN 0.883 nan 8.360 nan 0.000 0.477 114 E N 1.328 121.477 120.200 -0.084 0.000 2.031 114 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 114 E C 1.731 178.226 176.600 -0.175 0.000 0.994 114 E CA 1.325 57.631 56.400 -0.157 0.000 0.800 114 E CB 0.099 29.735 29.700 -0.106 0.000 0.752 114 E HN 0.233 nan 8.360 nan 0.000 0.447 115 E N 0.102 120.239 120.200 -0.106 0.000 2.118 115 E HA -0.217 4.131 4.350 -0.002 0.000 0.195 115 E C 2.046 178.616 176.600 -0.050 0.000 0.992 115 E CA 0.929 57.276 56.400 -0.089 0.000 0.804 115 E CB -0.164 29.537 29.700 0.003 0.000 0.741 115 E HN 0.401 nan 8.360 nan 0.000 0.458 116 A N 1.276 124.097 122.820 0.003 0.000 1.930 116 A HA -0.152 4.166 4.320 -0.002 0.000 0.217 116 A C 2.443 180.010 177.584 -0.027 0.000 1.175 116 A CA 1.879 53.974 52.037 0.098 0.000 0.627 116 A CB -0.902 18.138 19.000 0.066 0.000 0.815 116 A HN 0.371 nan 8.150 nan 0.000 0.443 117 T N -2.816 111.562 114.554 -0.294 0.000 2.962 117 T HA -0.061 4.288 4.350 -0.002 0.000 0.270 117 T C 1.946 176.444 174.700 -0.336 0.000 1.088 117 T CA 1.440 63.231 62.100 -0.513 0.000 1.127 117 T CB -0.361 67.970 68.868 -0.895 0.000 0.883 117 T HN 0.232 nan 8.240 nan 0.000 0.493 118 S N 1.141 116.644 115.700 -0.329 0.000 2.370 118 S HA 0.026 4.494 4.470 -0.002 0.000 0.226 118 S C 1.469 175.844 174.600 -0.375 0.000 1.033 118 S CA 1.165 59.126 58.200 -0.398 0.000 1.011 118 S CB -0.543 62.327 63.200 -0.550 0.000 0.852 118 S HN 0.625 nan 8.310 nan 0.000 0.457 119 F N 1.212 121.122 119.950 -0.066 0.000 2.163 119 F HA 0.010 4.536 4.527 -0.002 0.000 0.297 119 F C 2.118 177.915 175.800 -0.005 0.000 1.094 119 F CA 0.446 58.436 58.000 -0.016 0.000 1.290 119 F CB -0.342 38.677 39.000 0.031 0.000 1.017 119 F HN 0.164 nan 8.300 nan 0.000 0.483 120 I N 0.223 120.873 120.570 0.133 0.000 2.335 120 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 120 I C 2.430 178.570 176.117 0.039 0.000 1.129 120 I CA 1.432 62.788 61.300 0.093 0.000 1.402 120 I CB -0.928 37.073 38.000 0.002 0.000 1.069 120 I HN 0.166 nan 8.210 nan 0.000 0.424 121 K N 1.061 121.436 120.400 -0.041 0.000 2.062 121 K HA -0.128 4.190 4.320 -0.002 0.000 0.205 121 K C 2.026 178.630 176.600 0.006 0.000 1.051 121 K CA 1.107 57.370 56.287 -0.039 0.000 0.941 121 K CB -0.061 32.379 32.500 -0.099 0.000 0.719 121 K HN 0.423 nan 8.250 nan 0.000 0.440 122 Q N 0.222 120.024 119.800 0.004 0.000 2.135 122 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 122 Q C 2.185 178.218 176.000 0.055 0.000 0.981 122 Q CA 1.521 57.341 55.803 0.027 0.000 0.856 122 Q CB -0.152 28.598 28.738 0.021 0.000 0.902 122 Q HN 0.323 nan 8.270 nan 0.000 0.425 123 I N 0.345 120.959 120.570 0.073 0.000 2.252 123 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 123 I C 2.011 178.150 176.117 0.036 0.000 1.102 123 I CA 0.998 62.336 61.300 0.064 0.000 1.385 123 I CB -0.152 37.903 38.000 0.093 0.000 1.064 123 I HN 0.189 nan 8.210 nan 0.000 0.414 124 L N 0.050 121.304 121.223 0.051 0.000 2.291 124 L HA -0.155 4.184 4.340 -0.002 0.000 0.214 124 L C 1.907 178.778 176.870 0.001 0.000 1.120 124 L CA 0.789 55.651 54.840 0.038 0.000 0.799 124 L CB -0.569 41.542 42.059 0.087 0.000 0.925 124 L HN 0.258 nan 8.230 nan 0.000 0.446 125 D N 0.198 120.609 120.400 0.018 0.000 2.123 125 D HA -0.093 4.546 4.640 -0.002 0.000 0.200 125 D C 2.131 178.364 176.300 -0.111 0.000 0.976 125 D CA 1.470 55.480 54.000 0.016 0.000 0.831 125 D CB -0.108 40.760 40.800 0.113 0.000 0.974 125 D HN 0.304 nan 8.370 nan 0.000 0.469 126 G N 0.960 109.726 108.800 -0.056 0.000 2.433 126 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.216 126 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.216 126 G C 1.857 176.711 174.900 -0.077 0.000 1.186 126 G CA 0.719 45.771 45.100 -0.080 0.000 0.779 126 G HN 0.216 nan 8.290 nan 0.000 0.543 127 V N 1.496 121.351 119.914 -0.099 0.000 2.490 127 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 127 V C 2.566 178.470 176.094 -0.317 0.000 1.061 127 V CA 1.984 64.153 62.300 -0.218 0.000 1.064 127 V CB -0.557 31.092 31.823 -0.289 0.000 0.670 127 V HN 0.486 nan 8.190 nan 0.000 0.461 128 N N -0.079 118.507 118.700 -0.191 0.000 2.120 128 N HA -0.240 4.498 4.740 -0.002 0.000 0.188 128 N C 1.819 177.301 175.510 -0.046 0.000 1.024 128 N CA 1.704 54.688 53.050 -0.110 0.000 0.852 128 N CB -0.405 38.059 38.487 -0.038 0.000 1.003 128 N HN 0.553 nan 8.380 nan 0.000 0.424 129 Y N 0.845 121.007 120.300 -0.230 0.000 2.181 129 Y HA -0.068 4.481 4.550 -0.002 0.000 0.288 129 Y C 1.882 177.745 175.900 -0.062 0.000 1.146 129 Y CA 1.512 59.484 58.100 -0.214 0.000 1.164 129 Y CB -0.431 37.724 38.460 -0.508 0.000 0.982 129 Y HN 0.111 nan 8.280 nan 0.000 0.515 130 L N -0.899 120.254 121.223 -0.117 0.000 2.017 130 L HA -0.272 4.066 4.340 -0.002 0.000 0.208 130 L C 2.491 179.372 176.870 0.018 0.000 1.073 130 L CA 1.800 56.605 54.840 -0.058 0.000 0.745 130 L CB -0.844 41.325 42.059 0.184 0.000 0.894 130 L HN 0.334 nan 8.230 nan 0.000 0.432 131 H N -1.140 117.867 119.070 -0.104 0.000 2.457 131 H HA -0.110 4.445 4.556 -0.002 0.000 0.294 131 H C 2.160 177.433 175.328 -0.093 0.000 1.064 131 H CA 1.261 57.263 56.048 -0.078 0.000 1.330 131 H CB 0.150 29.890 29.762 -0.037 0.000 1.395 131 H HN 0.341 nan 8.280 nan 0.000 0.541 132 T N 0.899 115.449 114.554 -0.006 0.000 2.904 132 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 132 T C 1.578 176.207 174.700 -0.119 0.000 1.059 132 T CA 0.782 62.850 62.100 -0.055 0.000 1.137 132 T CB 0.094 68.929 68.868 -0.055 0.000 0.879 132 T HN 0.181 nan 8.240 nan 0.000 0.467 133 K N 1.297 121.563 120.400 -0.224 0.000 2.551 133 K HA 0.198 4.516 4.320 -0.002 0.000 0.204 133 K C 0.232 176.754 176.600 -0.130 0.000 1.033 133 K CA -0.010 56.147 56.287 -0.216 0.000 1.187 133 K CB 0.010 32.289 32.500 -0.367 0.000 0.900 133 K HN 0.359 nan 8.250 nan 0.000 0.499 134 K N 0.563 120.906 120.400 -0.094 0.000 3.077 134 K HA -0.185 4.134 4.320 -0.002 0.000 0.264 134 K C -0.418 176.129 176.600 -0.088 0.000 1.008 134 K CA 0.505 56.742 56.287 -0.084 0.000 0.740 134 K CB -1.454 31.009 32.500 -0.062 0.000 1.273 134 K HN 0.241 nan 8.250 nan 0.000 0.477 135 I N 0.422 120.943 120.570 -0.081 0.000 2.433 135 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 135 I C -0.012 176.066 176.117 -0.064 0.000 1.001 135 I CA -0.770 60.503 61.300 -0.045 0.000 1.119 135 I CB 1.929 39.931 38.000 0.005 0.000 1.289 135 I HN 0.157 nan 8.210 nan 0.000 0.438 136 A N 4.715 127.442 122.820 -0.155 0.000 2.273 136 A HA 0.299 4.618 4.320 -0.002 0.000 0.315 136 A C 0.666 178.105 177.584 -0.243 0.000 1.256 136 A CA -0.437 51.364 52.037 -0.393 0.000 0.851 136 A CB 0.289 18.674 19.000 -1.025 0.000 1.172 136 A HN 0.907 nan 8.150 nan 0.000 0.508 137 H N 2.730 121.706 119.070 -0.157 0.000 2.353 137 H HA -0.165 4.390 4.556 -0.002 0.000 0.300 137 H C 0.108 175.445 175.328 0.014 0.000 1.090 137 H CA 2.412 58.391 56.048 -0.114 0.000 1.327 137 H CB -0.068 29.584 29.762 -0.183 0.000 1.383 137 H HN 0.859 nan 8.280 nan 0.000 0.508 138 F N -0.373 119.729 119.950 0.254 0.000 3.006 138 F HA -0.228 4.298 4.527 -0.002 0.000 0.289 138 F C 0.297 176.257 175.800 0.268 0.000 0.772 138 F CA 1.368 59.524 58.000 0.259 0.000 1.162 138 F CB -1.644 37.432 39.000 0.127 0.000 1.382 138 F HN 0.322 nan 8.300 nan 0.000 0.406 139 D N 0.064 120.769 120.400 0.507 0.000 2.996 139 D HA 0.235 4.873 4.640 -0.002 0.000 0.343 139 D C -0.584 175.830 176.300 0.190 0.000 1.574 139 D CA -0.167 54.038 54.000 0.343 0.000 0.773 139 D CB 0.010 40.940 40.800 0.217 0.000 1.241 139 D HN -0.077 nan 8.370 nan 0.000 0.469 140 L N 2.265 123.530 121.223 0.069 0.000 2.500 140 L HA 0.301 4.640 4.340 -0.002 0.000 0.272 140 L C 0.546 177.302 176.870 -0.190 0.000 1.149 140 L CA 0.746 55.490 54.840 -0.161 0.000 0.897 140 L CB -0.114 41.893 42.059 -0.087 0.000 1.178 140 L HN 0.214 nan 8.230 nan 0.000 0.473 141 K N 2.679 122.872 120.400 -0.345 0.000 2.642 141 K HA 0.457 4.776 4.320 -0.002 0.000 0.290 141 K C -2.741 173.547 176.600 -0.520 0.000 1.006 141 K CA -1.449 54.429 56.287 -0.682 0.000 0.869 141 K CB 0.869 32.761 32.500 -1.013 0.000 1.499 141 K HN -0.077 nan 8.250 nan 0.000 0.403 142 P HA -0.171 nan 4.420 nan 0.000 0.218 142 P C 0.320 177.415 177.300 -0.343 0.000 1.146 142 P CA 1.351 64.055 63.100 -0.660 0.000 0.813 142 P CB 0.180 31.267 31.700 -1.022 0.000 0.778 143 E N -0.630 119.421 120.200 -0.249 0.000 2.106 143 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 143 E C 1.061 177.614 176.600 -0.078 0.000 0.984 143 E CA 1.064 57.398 56.400 -0.111 0.000 0.806 143 E CB -0.782 28.868 29.700 -0.082 0.000 0.750 143 E HN 0.420 nan 8.360 nan 0.000 0.458 144 N N -0.060 118.572 118.700 -0.112 0.000 2.313 144 N HA 0.165 4.903 4.740 -0.002 0.000 0.207 144 N C -0.668 174.793 175.510 -0.082 0.000 1.141 144 N CA -0.083 52.928 53.050 -0.065 0.000 0.830 144 N CB 0.455 38.913 38.487 -0.048 0.000 1.008 144 N HN 0.060 nan 8.380 nan 0.000 0.481 145 I N 1.480 121.995 120.570 -0.091 0.000 2.390 145 I HA 0.276 4.445 4.170 -0.002 0.000 0.283 145 I C -0.499 175.622 176.117 0.006 0.000 1.016 145 I CA -0.279 60.994 61.300 -0.045 0.000 1.151 145 I CB 0.835 38.799 38.000 -0.061 0.000 1.293 145 I HN -0.070 nan 8.210 nan 0.000 0.458 146 M N 5.653 125.276 119.600 0.038 0.000 2.705 146 M HA 0.552 5.030 4.480 -0.002 0.000 0.311 146 M C -0.774 175.561 176.300 0.059 0.000 1.214 146 M CA -0.967 54.363 55.300 0.051 0.000 0.920 146 M CB 2.156 34.790 32.600 0.057 0.000 1.687 146 M HN 0.202 nan 8.290 nan 0.000 0.481 147 L N 0.903 122.150 121.223 0.040 0.000 2.325 147 L HA 0.430 4.769 4.340 -0.002 0.000 0.278 147 L C 0.957 177.839 176.870 0.021 0.000 1.023 147 L CA 0.079 54.931 54.840 0.020 0.000 0.811 147 L CB 1.197 43.224 42.059 -0.053 0.000 1.249 147 L HN 0.704 nan 8.230 nan 0.000 0.431 148 L N 0.678 121.917 121.223 0.027 0.000 2.013 148 L HA 0.050 4.389 4.340 -0.002 0.000 0.204 148 L C 0.011 176.866 176.870 -0.024 0.000 1.081 148 L CA 1.112 55.946 54.840 -0.009 0.000 0.751 148 L CB 0.306 42.333 42.059 -0.053 0.000 0.901 148 L HN 0.693 nan 8.230 nan 0.000 0.440 149 D N -0.963 119.419 120.400 -0.030 0.000 2.481 149 D HA 0.101 4.740 4.640 -0.002 0.000 0.246 149 D C 0.447 176.701 176.300 -0.077 0.000 1.109 149 D CA -0.254 53.722 54.000 -0.040 0.000 0.845 149 D CB 1.743 42.523 40.800 -0.034 0.000 1.160 149 D HN -0.013 nan 8.370 nan 0.000 0.534 150 K N 2.721 123.078 120.400 -0.071 0.000 2.147 150 K HA -0.043 4.276 4.320 -0.002 0.000 0.205 150 K C 0.206 176.748 176.600 -0.096 0.000 1.049 150 K CA 0.781 57.000 56.287 -0.113 0.000 0.936 150 K CB 0.170 32.673 32.500 0.005 0.000 0.722 150 K HN 0.320 nan 8.250 nan 0.000 0.446 151 N N 1.409 120.095 118.700 -0.022 0.000 2.802 151 N HA 0.081 4.820 4.740 -0.002 0.000 0.288 151 N C -0.806 174.711 175.510 0.011 0.000 1.268 151 N CA 0.288 53.353 53.050 0.025 0.000 1.035 151 N CB 0.379 38.885 38.487 0.032 0.000 1.353 151 N HN 0.097 nan 8.380 nan 0.000 0.522 152 I N 0.497 121.055 120.570 -0.021 0.000 2.569 152 I HA 0.293 4.462 4.170 -0.002 0.000 0.296 152 I C -1.329 174.809 176.117 0.035 0.000 1.028 152 I CA -2.262 59.037 61.300 -0.002 0.000 1.082 152 I CB 1.924 39.912 38.000 -0.020 0.000 1.264 152 I HN -0.204 nan 8.210 nan 0.000 0.429 153 P HA -0.128 nan 4.420 nan 0.000 0.216 153 P C 0.196 177.597 177.300 0.168 0.000 1.167 153 P CA 1.686 64.858 63.100 0.119 0.000 0.914 153 P CB 0.217 31.955 31.700 0.063 0.000 0.793 154 I N -0.935 119.682 120.570 0.078 0.000 2.428 154 I HA 0.292 4.461 4.170 -0.002 0.000 0.279 154 I C -2.350 173.791 176.117 0.040 0.000 1.040 154 I CA -2.429 58.918 61.300 0.078 0.000 1.171 154 I CB 1.107 39.050 38.000 -0.094 0.000 1.312 154 I HN -0.149 nan 8.210 nan 0.000 0.470 155 P HA 0.046 nan 4.420 nan 0.000 0.271 155 P C -0.759 176.604 177.300 0.105 0.000 1.233 155 P CA -0.116 62.964 63.100 -0.033 0.000 0.789 155 P CB 0.352 31.863 31.700 -0.315 0.000 0.951 156 H N 0.579 119.653 119.070 0.006 0.000 2.519 156 H HA 0.420 4.975 4.556 -0.002 0.000 0.316 156 H C -0.113 175.250 175.328 0.059 0.000 1.065 156 H CA -0.574 55.500 56.048 0.042 0.000 1.264 156 H CB 0.095 29.868 29.762 0.018 0.000 1.413 156 H HN 0.232 nan 8.280 nan 0.000 0.465 157 I N 4.922 125.618 120.570 0.210 0.000 2.581 157 I HA 0.153 4.322 4.170 -0.002 0.000 0.288 157 I C -0.247 176.010 176.117 0.233 0.000 1.047 157 I CA -0.194 61.221 61.300 0.192 0.000 1.374 157 I CB 0.625 38.719 38.000 0.157 0.000 1.423 157 I HN 0.477 nan 8.210 nan 0.000 0.549 158 K N 7.151 127.648 120.400 0.161 0.000 2.578 158 K HA 0.457 4.776 4.320 -0.002 0.000 0.250 158 K C -1.159 175.517 176.600 0.127 0.000 0.955 158 K CA -0.584 55.794 56.287 0.153 0.000 0.825 158 K CB 2.016 34.592 32.500 0.126 0.000 1.151 158 K HN 0.479 nan 8.250 nan 0.000 0.432 159 L N 5.184 126.494 121.223 0.144 0.000 2.367 159 L HA 0.473 4.812 4.340 -0.002 0.000 0.275 159 L C 0.801 177.809 176.870 0.230 0.000 1.129 159 L CA -0.525 54.380 54.840 0.108 0.000 0.839 159 L CB 0.106 42.203 42.059 0.063 0.000 1.133 159 L HN 0.557 nan 8.230 nan 0.000 0.453 160 I N -1.330 119.343 120.570 0.171 0.000 3.206 160 I HA 0.643 4.811 4.170 -0.002 0.000 0.313 160 I C -0.776 175.449 176.117 0.180 0.000 1.103 160 I CA -0.868 60.578 61.300 0.244 0.000 0.985 160 I CB 1.962 40.058 38.000 0.159 0.000 1.240 160 I HN 0.490 nan 8.210 nan 0.000 0.464 161 D N 1.399 121.923 120.400 0.207 0.000 4.044 161 D HA -0.207 4.432 4.640 -0.002 0.000 0.242 161 D C -0.916 175.283 176.300 -0.169 0.000 1.076 161 D CA 0.660 54.716 54.000 0.093 0.000 1.171 161 D CB -0.716 40.124 40.800 0.067 0.000 0.866 161 D HN 0.563 nan 8.370 nan 0.000 0.413 162 F N 0.686 120.559 119.950 -0.127 0.000 2.713 162 F HA 0.373 4.899 4.527 -0.002 0.000 0.294 162 F C 2.201 177.904 175.800 -0.163 0.000 1.152 162 F CA 0.167 58.017 58.000 -0.251 0.000 1.385 162 F CB 0.532 39.436 39.000 -0.159 0.000 0.981 162 F HN 0.370 nan 8.300 nan 0.000 0.514 163 G N -0.117 108.678 108.800 -0.009 0.000 2.470 163 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.220 163 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.220 163 G C 1.425 176.287 174.900 -0.063 0.000 1.121 163 G CA 0.688 45.782 45.100 -0.009 0.000 0.766 163 G HN 0.440 nan 8.290 nan 0.000 0.553 164 L N 0.077 121.229 121.223 -0.119 0.000 2.766 164 L HA 0.416 4.754 4.340 -0.002 0.000 0.242 164 L C 1.629 178.466 176.870 -0.055 0.000 1.136 164 L CA -0.422 54.304 54.840 -0.191 0.000 0.933 164 L CB 0.303 42.196 42.059 -0.276 0.000 1.241 164 L HN 0.179 nan 8.230 nan 0.000 0.522 165 A N -0.135 122.672 122.820 -0.020 0.000 2.507 165 A HA 0.171 4.490 4.320 -0.002 0.000 0.235 165 A C -0.356 177.323 177.584 0.159 0.000 1.070 165 A CA 0.618 52.719 52.037 0.106 0.000 0.768 165 A CB 0.036 19.133 19.000 0.162 0.000 1.011 165 A HN 0.337 nan 8.150 nan 0.000 0.502 166 H N 0.574 119.685 119.070 0.069 0.000 3.099 166 H HA 0.195 4.749 4.556 -0.002 0.000 0.342 166 H C -1.109 174.162 175.328 -0.095 0.000 1.054 166 H CA -0.456 55.541 56.048 -0.084 0.000 1.328 166 H CB 1.043 30.623 29.762 -0.304 0.000 1.876 166 H HN 0.852 nan 8.280 nan 0.000 0.495 167 E N 4.673 124.765 120.200 -0.181 0.000 2.324 167 E HA 0.118 4.467 4.350 -0.002 0.000 0.271 167 E C 0.265 176.889 176.600 0.039 0.000 1.028 167 E CA -0.304 56.047 56.400 -0.082 0.000 0.890 167 E CB 1.000 30.618 29.700 -0.138 0.000 1.004 167 E HN 0.245 nan 8.360 nan 0.000 0.431 168 I N 3.473 124.060 120.570 0.028 0.000 2.365 168 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 168 I C 0.729 176.858 176.117 0.021 0.000 1.004 168 I CA -0.017 61.313 61.300 0.051 0.000 1.311 168 I CB 0.712 38.727 38.000 0.024 0.000 1.401 168 I HN 0.534 nan 8.210 nan 0.000 0.491 169 E N 4.153 124.376 120.200 0.038 0.000 2.405 169 E HA 0.297 4.646 4.350 -0.002 0.000 0.249 169 E C -0.038 176.578 176.600 0.026 0.000 1.028 169 E CA -0.772 55.642 56.400 0.022 0.000 0.897 169 E CB 1.612 31.326 29.700 0.024 0.000 1.262 169 E HN 0.446 nan 8.360 nan 0.000 0.442 170 D N 0.182 120.593 120.400 0.018 0.000 2.320 170 D HA -0.017 4.622 4.640 -0.002 0.000 0.228 170 D C 1.744 178.055 176.300 0.019 0.000 0.978 170 D CA 0.727 54.737 54.000 0.016 0.000 0.905 170 D CB -0.111 40.695 40.800 0.010 0.000 1.051 170 D HN 0.600 nan 8.370 nan 0.000 0.471 171 G N 1.153 109.963 108.800 0.017 0.000 2.484 171 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.218 171 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.218 171 G C 0.913 175.826 174.900 0.022 0.000 1.130 171 G CA 0.238 45.347 45.100 0.016 0.000 0.784 171 G HN 0.086 nan 8.290 nan 0.000 0.543 172 V N 0.557 120.490 119.914 0.032 0.000 2.649 172 V HA 0.292 4.411 4.120 -0.002 0.000 0.292 172 V C 0.135 176.265 176.094 0.060 0.000 1.055 172 V CA -0.717 61.611 62.300 0.047 0.000 1.023 172 V CB 1.693 33.551 31.823 0.059 0.000 0.992 172 V HN 0.374 nan 8.190 nan 0.000 0.480 173 E N 2.827 123.061 120.200 0.057 0.000 2.222 173 E HA 0.543 4.891 4.350 -0.002 0.000 0.272 173 E C -1.720 174.954 176.600 0.124 0.000 0.982 173 E CA -0.654 55.778 56.400 0.054 0.000 0.842 173 E CB 1.532 31.227 29.700 -0.009 0.000 1.144 173 E HN 0.505 nan 8.360 nan 0.000 0.397 174 F N 3.218 123.113 119.950 -0.092 0.000 2.671 174 F HA 0.427 4.952 4.527 -0.002 0.000 0.332 174 F C -1.571 174.116 175.800 -0.187 0.000 1.189 174 F CA -0.629 57.279 58.000 -0.152 0.000 0.988 174 F CB 0.992 39.865 39.000 -0.211 0.000 1.258 174 F HN 0.288 nan 8.300 nan 0.000 0.471 175 K N 4.415 124.381 120.400 -0.723 0.000 2.270 175 K HA 0.620 4.939 4.320 -0.002 0.000 0.255 175 K C -1.276 174.863 176.600 -0.768 0.000 0.936 175 K CA -1.081 54.730 56.287 -0.794 0.000 0.809 175 K CB 2.014 34.002 32.500 -0.854 0.000 1.131 175 K HN 0.591 nan 8.250 nan 0.000 0.427 176 N N 1.819 120.157 118.700 -0.603 0.000 3.171 176 N HA 0.334 5.073 4.740 -0.002 0.000 0.239 176 N C -1.928 173.371 175.510 -0.352 0.000 1.275 176 N CA -0.570 52.319 53.050 -0.268 0.000 0.920 176 N CB 1.112 39.467 38.487 -0.220 0.000 1.554 176 N HN 0.467 nan 8.380 nan 0.000 0.504 177 I N 3.193 123.648 120.570 -0.191 0.000 2.362 177 I HA 0.594 4.762 4.170 -0.002 0.000 0.289 177 I C -0.658 175.364 176.117 -0.158 0.000 0.994 177 I CA -0.650 60.456 61.300 -0.323 0.000 1.158 177 I CB 0.394 38.277 38.000 -0.194 0.000 1.315 177 I HN 0.529 nan 8.210 nan 0.000 0.451 178 F N 3.215 123.126 119.950 -0.065 0.000 2.817 178 F HA 0.888 5.414 4.527 -0.002 0.000 0.317 178 F C 0.034 175.846 175.800 0.020 0.000 1.168 178 F CA -0.636 57.354 58.000 -0.017 0.000 0.911 178 F CB 0.929 39.917 39.000 -0.021 0.000 1.337 178 F HN 0.744 nan 8.300 nan 0.000 0.464 179 G N 0.238 109.296 108.800 0.431 0.000 2.610 179 G HA2 0.214 4.172 3.960 -0.002 0.000 0.304 179 G HA3 0.214 4.172 3.960 -0.002 0.000 0.304 179 G C -1.181 173.857 174.900 0.229 0.000 1.309 179 G CA -0.550 44.763 45.100 0.356 0.000 0.906 179 G HN 0.984 nan 8.290 nan 0.000 0.521 180 T N 2.891 117.595 114.554 0.251 0.000 2.744 180 T HA 0.527 4.875 4.350 -0.002 0.000 0.291 180 T C -1.060 173.787 174.700 0.245 0.000 0.957 180 T CA -0.428 61.826 62.100 0.256 0.000 1.002 180 T CB 1.769 70.848 68.868 0.351 0.000 0.919 180 T HN 0.345 nan 8.240 nan 0.000 0.468 181 P HA -0.168 nan 4.420 nan 0.000 0.217 181 P C 1.434 178.765 177.300 0.052 0.000 1.151 181 P CA 0.901 64.041 63.100 0.067 0.000 0.849 181 P CB 0.311 32.031 31.700 0.034 0.000 0.787 182 E N -1.283 118.926 120.200 0.015 0.000 2.097 182 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 182 E C 0.915 177.350 176.600 -0.275 0.000 1.000 182 E CA 1.209 57.471 56.400 -0.230 0.000 0.804 182 E CB -0.349 29.038 29.700 -0.522 0.000 0.740 182 E HN 0.251 nan 8.360 nan 0.000 0.454 183 F N 0.000 120.064 119.950 0.189 0.000 2.678 183 F HA 0.151 4.677 4.527 -0.002 0.000 0.305 183 F C 0.430 176.399 175.800 0.282 0.000 1.090 183 F CA -0.547 57.604 58.000 0.252 0.000 1.272 183 F CB 0.615 39.732 39.000 0.194 0.000 1.060 183 F HN -0.130 nan 8.300 nan 0.000 0.576 184 V N -0.498 119.580 119.914 0.272 0.000 2.732 184 V HA 0.775 4.894 4.120 -0.002 0.000 0.297 184 V C 0.420 176.346 176.094 -0.281 0.000 1.060 184 V CA -1.420 60.920 62.300 0.067 0.000 1.038 184 V CB 0.678 32.475 31.823 -0.043 0.000 1.003 184 V HN 0.089 nan 8.190 nan 0.000 0.481 185 A N 4.120 126.613 122.820 -0.545 0.000 2.287 185 A HA 0.656 4.975 4.320 -0.002 0.000 0.273 185 A C -1.226 175.796 177.584 -0.936 0.000 1.091 185 A CA -1.352 49.906 52.037 -1.298 0.000 0.817 185 A CB 0.075 18.638 19.000 -0.727 0.000 1.069 185 A HN 0.775 nan 8.150 nan 0.000 0.492 186 P HA -0.192 nan 4.420 nan 0.000 0.216 186 P C 1.238 178.297 177.300 -0.402 0.000 1.150 186 P CA 1.645 64.370 63.100 -0.625 0.000 0.837 186 P CB 0.073 31.436 31.700 -0.561 0.000 0.786 187 E N -0.167 119.815 120.200 -0.363 0.000 2.153 187 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 187 E C 1.815 178.250 176.600 -0.276 0.000 0.988 187 E CA 1.158 57.406 56.400 -0.254 0.000 0.811 187 E CB -1.021 28.570 29.700 -0.183 0.000 0.746 187 E HN 0.195 nan 8.360 nan 0.000 0.466 188 I N 1.663 122.031 120.570 -0.336 0.000 2.142 188 I HA -0.197 3.972 4.170 -0.002 0.000 0.240 188 I C 2.705 178.635 176.117 -0.312 0.000 1.078 188 I CA 0.803 61.857 61.300 -0.410 0.000 1.343 188 I CB -1.087 36.632 38.000 -0.469 0.000 1.046 188 I HN 0.005 nan 8.210 nan 0.000 0.405 189 V N 1.394 121.139 119.914 -0.281 0.000 2.343 189 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 189 V C 1.641 177.644 176.094 -0.153 0.000 1.051 189 V CA 1.960 64.133 62.300 -0.212 0.000 1.036 189 V CB -1.043 30.649 31.823 -0.219 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 N N -0.989 117.619 118.700 -0.152 0.000 2.383 190 N HA 0.023 4.762 4.740 -0.002 0.000 0.192 190 N C 0.146 175.646 175.510 -0.017 0.000 1.141 190 N CA -0.057 52.937 53.050 -0.093 0.000 0.851 190 N CB -0.012 38.407 38.487 -0.114 0.000 0.976 190 N HN 0.458 nan 8.380 nan 0.000 0.465 191 Y N 1.126 121.297 120.300 -0.216 0.000 3.078 191 Y HA -0.323 4.226 4.550 -0.002 0.000 0.202 191 Y C -0.608 175.179 175.900 -0.188 0.000 1.322 191 Y CA 0.096 58.065 58.100 -0.219 0.000 1.118 191 Y CB -1.780 36.572 38.460 -0.179 0.000 1.343 191 Y HN 0.221 nan 8.280 nan 0.000 0.499 192 E N 1.631 121.679 120.200 -0.253 0.000 2.243 192 E HA 0.430 4.779 4.350 -0.002 0.000 0.260 192 E C -2.243 174.183 176.600 -0.290 0.000 0.985 192 E CA -2.146 54.102 56.400 -0.253 0.000 0.858 192 E CB 0.848 30.449 29.700 -0.165 0.000 1.210 192 E HN 0.063 nan 8.360 nan 0.000 0.411 193 P HA -0.021 nan 4.420 nan 0.000 0.266 193 P C -0.797 176.446 177.300 -0.096 0.000 1.195 193 P CA 0.690 63.687 63.100 -0.170 0.000 0.768 193 P CB 0.501 32.140 31.700 -0.102 0.000 0.838 194 L N 1.626 122.831 121.223 -0.029 0.000 2.319 194 L HA 0.868 5.207 4.340 -0.002 0.000 0.267 194 L C 1.047 178.088 176.870 0.284 0.000 1.011 194 L CA -0.442 54.477 54.840 0.130 0.000 0.818 194 L CB 2.117 44.252 42.059 0.127 0.000 1.316 194 L HN 0.567 nan 8.230 nan 0.000 0.432 195 G N -0.101 108.901 108.800 0.337 0.000 2.694 195 G HA2 0.299 4.258 3.960 -0.002 0.000 0.246 195 G HA3 0.299 4.258 3.960 -0.002 0.000 0.246 195 G C 0.106 175.023 174.900 0.029 0.000 1.205 195 G CA -0.684 44.541 45.100 0.210 0.000 0.891 195 G HN 0.419 nan 8.290 nan 0.000 0.515 196 L N 0.400 121.540 121.223 -0.138 0.000 2.217 196 L HA 0.045 4.384 4.340 -0.002 0.000 0.211 196 L C 2.675 179.476 176.870 -0.115 0.000 1.107 196 L CA 1.215 55.825 54.840 -0.383 0.000 0.783 196 L CB -0.374 41.322 42.059 -0.605 0.000 0.919 196 L HN 0.544 nan 8.230 nan 0.000 0.442 197 E N 0.944 121.154 120.200 0.016 0.000 2.118 197 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 197 E C 2.321 179.022 176.600 0.168 0.000 0.992 197 E CA 1.380 57.844 56.400 0.107 0.000 0.804 197 E CB -0.366 29.392 29.700 0.096 0.000 0.741 197 E HN 0.468 nan 8.360 nan 0.000 0.458 198 A N 1.471 124.397 122.820 0.176 0.000 1.940 198 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 198 A C 1.633 179.388 177.584 0.285 0.000 1.176 198 A CA 1.905 54.088 52.037 0.244 0.000 0.631 198 A CB -0.505 18.737 19.000 0.403 0.000 0.814 198 A HN 0.125 nan 8.150 nan 0.000 0.446 199 D N -0.387 120.142 120.400 0.214 0.000 2.117 199 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 199 D C 1.980 178.419 176.300 0.230 0.000 0.987 199 D CA 1.319 55.453 54.000 0.223 0.000 0.829 199 D CB -0.317 40.632 40.800 0.248 0.000 0.961 199 D HN 0.303 nan 8.370 nan 0.000 0.460 200 M N -0.346 119.395 119.600 0.235 0.000 2.117 200 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 200 M C 2.153 178.564 176.300 0.185 0.000 1.065 200 M CA 0.811 56.215 55.300 0.172 0.000 1.114 200 M CB -1.342 31.348 32.600 0.151 0.000 1.361 200 M HN 0.323 nan 8.290 nan 0.000 0.408 201 W N 1.644 122.986 121.300 0.070 0.000 2.335 201 W HA -0.202 4.457 4.660 -0.002 0.000 0.311 201 W C 2.043 178.630 176.519 0.113 0.000 1.213 201 W CA 2.057 59.443 57.345 0.068 0.000 1.274 201 W CB -0.659 28.835 29.460 0.058 0.000 1.148 201 W HN 0.237 nan 8.180 nan 0.000 0.498 202 S N 1.174 117.153 115.700 0.466 0.000 2.400 202 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 202 S C 1.822 176.575 174.600 0.254 0.000 1.025 202 S CA 1.692 60.135 58.200 0.405 0.000 0.993 202 S CB -0.480 62.931 63.200 0.352 0.000 0.808 202 S HN 0.288 nan 8.310 nan 0.000 0.478 203 I N 1.419 122.096 120.570 0.177 0.000 2.315 203 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 203 I C 2.693 178.903 176.117 0.155 0.000 1.117 203 I CA 0.990 62.389 61.300 0.166 0.000 1.404 203 I CB -0.801 37.282 38.000 0.140 0.000 1.071 203 I HN 0.364 nan 8.210 nan 0.000 0.419 204 G N 0.548 109.353 108.800 0.009 0.000 2.440 204 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 204 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 204 G C 1.684 176.587 174.900 0.005 0.000 1.154 204 G CA 1.042 46.094 45.100 -0.080 0.000 0.767 204 G HN 0.260 nan 8.290 nan 0.000 0.552 205 V N 0.829 120.740 119.914 -0.006 0.000 2.453 205 V HA -0.072 4.046 4.120 -0.002 0.000 0.247 205 V C 2.750 179.032 176.094 0.313 0.000 1.048 205 V CA 1.307 63.647 62.300 0.066 0.000 1.049 205 V CB -0.280 31.617 31.823 0.123 0.000 0.672 205 V HN 0.380 nan 8.190 nan 0.000 0.457 206 I N 0.039 120.841 120.570 0.386 0.000 2.202 206 I HA -0.214 3.954 4.170 -0.002 0.000 0.242 206 I C 2.556 178.983 176.117 0.515 0.000 1.091 206 I CA 1.781 63.369 61.300 0.480 0.000 1.368 206 I CB -0.623 37.579 38.000 0.337 0.000 1.058 206 I HN 0.290 nan 8.210 nan 0.000 0.410 207 T N -0.075 114.737 114.554 0.429 0.000 2.684 207 T HA -0.271 4.078 4.350 -0.002 0.000 0.267 207 T C 1.799 176.735 174.700 0.395 0.000 1.036 207 T CA 1.628 63.987 62.100 0.431 0.000 1.148 207 T CB -0.537 68.624 68.868 0.489 0.000 0.863 207 T HN 0.314 nan 8.240 nan 0.000 0.436 208 Y N 1.599 122.055 120.300 0.260 0.000 2.114 208 Y HA -0.168 4.381 4.550 -0.002 0.000 0.282 208 Y C 2.016 178.077 175.900 0.269 0.000 1.165 208 Y CA 1.141 59.416 58.100 0.292 0.000 1.148 208 Y CB -0.477 38.069 38.460 0.144 0.000 0.972 208 Y HN 0.199 nan 8.280 nan 0.000 0.504 209 I N -0.736 120.154 120.570 0.533 0.000 2.353 209 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 209 I C 2.441 178.749 176.117 0.319 0.000 1.119 209 I CA 0.920 62.486 61.300 0.443 0.000 1.417 209 I CB -0.371 37.968 38.000 0.564 0.000 1.078 209 I HN 0.268 nan 8.210 nan 0.000 0.421 210 L N 0.522 121.903 121.223 0.264 0.000 2.017 210 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 210 L C 2.438 179.188 176.870 -0.200 0.000 1.073 210 L CA 1.672 56.460 54.840 -0.087 0.000 0.745 210 L CB -0.083 42.003 42.059 0.045 0.000 0.894 210 L HN 0.197 nan 8.230 nan 0.000 0.432 211 L N -1.219 119.970 121.223 -0.055 0.000 2.072 211 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 211 L C 2.556 179.265 176.870 -0.268 0.000 1.079 211 L CA 1.421 56.180 54.840 -0.134 0.000 0.752 211 L CB -0.468 41.556 42.059 -0.058 0.000 0.906 211 L HN 0.409 nan 8.230 nan 0.000 0.436 212 S N -1.922 113.564 115.700 -0.357 0.000 2.527 212 S HA 0.267 4.736 4.470 -0.002 0.000 0.227 212 S C 1.589 176.026 174.600 -0.272 0.000 1.059 212 S CA 0.445 58.310 58.200 -0.559 0.000 0.919 212 S CB 1.032 63.474 63.200 -1.263 0.000 0.805 212 S HN 0.449 nan 8.310 nan 0.000 0.500 213 G N 1.280 110.041 108.800 -0.065 0.000 2.213 213 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.236 213 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.236 213 G C 0.263 175.083 174.900 -0.134 0.000 0.991 213 G CA 0.015 45.084 45.100 -0.051 0.000 0.629 213 G HN 1.237 nan 8.290 nan 0.000 0.517 214 A N -0.352 122.388 122.820 -0.133 0.000 2.256 214 A HA 0.889 5.207 4.320 -0.002 0.000 0.318 214 A C 0.406 178.162 177.584 0.287 0.000 1.103 214 A CA 0.722 52.758 52.037 -0.003 0.000 0.860 214 A CB 1.486 20.499 19.000 0.022 0.000 1.182 214 A HN 1.485 nan 8.150 nan 0.000 0.501 215 S N -0.082 115.697 115.700 0.133 0.000 2.482 215 S HA 0.610 5.079 4.470 -0.002 0.000 0.303 215 S C -1.716 172.634 174.600 -0.418 0.000 1.091 215 S CA -1.618 56.532 58.200 -0.082 0.000 1.057 215 S CB 1.355 64.485 63.200 -0.117 0.000 1.031 215 S HN 0.496 nan 8.310 nan 0.000 0.485 216 P HA 0.032 nan 4.420 nan 0.000 0.216 216 P C 0.511 177.222 177.300 -0.980 0.000 1.153 216 P CA 1.298 63.527 63.100 -1.452 0.000 0.844 216 P CB -0.014 30.349 31.700 -2.228 0.000 0.787 217 F N -1.705 118.089 119.950 -0.261 0.000 2.706 217 F HA 0.261 4.787 4.527 -0.002 0.000 0.308 217 F C 1.044 176.795 175.800 -0.082 0.000 1.095 217 F CA -0.777 57.157 58.000 -0.111 0.000 1.244 217 F CB -0.604 38.367 39.000 -0.049 0.000 1.063 217 F HN -0.205 nan 8.300 nan 0.000 0.582 218 L N 1.624 122.851 121.223 0.006 0.000 2.477 218 L HA 0.532 4.871 4.340 -0.002 0.000 0.272 218 L C 0.519 177.398 176.870 0.016 0.000 1.157 218 L CA -0.013 54.826 54.840 -0.003 0.000 0.889 218 L CB -0.159 41.867 42.059 -0.054 0.000 1.158 218 L HN 0.144 nan 8.230 nan 0.000 0.473 219 G N 3.059 111.875 108.800 0.027 0.000 2.671 219 G HA2 0.251 4.210 3.960 -0.002 0.000 0.275 219 G HA3 0.251 4.210 3.960 -0.002 0.000 0.275 219 G C 0.061 174.972 174.900 0.019 0.000 1.368 219 G CA -0.198 44.918 45.100 0.028 0.000 1.044 219 G HN 0.624 nan 8.290 nan 0.000 0.543 220 D N -1.168 119.243 120.400 0.019 0.000 2.317 220 D HA 0.114 4.753 4.640 -0.002 0.000 0.211 220 D C 1.034 177.341 176.300 0.012 0.000 0.966 220 D CA 1.075 55.084 54.000 0.015 0.000 0.876 220 D CB 0.469 41.279 40.800 0.016 0.000 0.927 220 D HN 0.303 nan 8.370 nan 0.000 0.519 221 T N -1.344 113.217 114.554 0.012 0.000 2.868 221 T HA 0.152 4.501 4.350 -0.002 0.000 0.306 221 T C 0.564 175.269 174.700 0.008 0.000 1.224 221 T CA -0.783 61.322 62.100 0.008 0.000 1.012 221 T CB 1.963 70.835 68.868 0.006 0.000 1.221 221 T HN -0.268 nan 8.240 nan 0.000 0.499 222 K N 1.236 121.639 120.400 0.006 0.000 2.059 222 K HA -0.233 4.086 4.320 -0.002 0.000 0.212 222 K C 1.914 178.512 176.600 -0.004 0.000 1.050 222 K CA 2.292 58.581 56.287 0.003 0.000 0.927 222 K CB -0.274 32.227 32.500 0.001 0.000 0.714 222 K HN 0.754 nan 8.250 nan 0.000 0.447 223 Q N 0.621 120.418 119.800 -0.005 0.000 2.062 223 Q HA -0.243 4.096 4.340 -0.002 0.000 0.209 223 Q C 1.756 177.754 176.000 -0.004 0.000 0.996 223 Q CA 2.235 58.033 55.803 -0.009 0.000 0.859 223 Q CB -0.060 28.674 28.738 -0.007 0.000 0.920 223 Q HN 0.453 nan 8.270 nan 0.000 0.415 224 E N -0.675 119.529 120.200 0.006 0.000 2.077 224 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 224 E C 2.081 178.696 176.600 0.026 0.000 0.989 224 E CA 1.625 58.035 56.400 0.016 0.000 0.800 224 E CB -0.051 29.662 29.700 0.022 0.000 0.746 224 E HN 0.436 nan 8.360 nan 0.000 0.452 225 T N 1.872 116.441 114.554 0.024 0.000 2.684 225 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 225 T C 1.986 176.692 174.700 0.010 0.000 1.036 225 T CA 0.985 63.107 62.100 0.037 0.000 1.148 225 T CB -0.228 68.653 68.868 0.022 0.000 0.863 225 T HN 0.095 nan 8.240 nan 0.000 0.436 226 L N 0.648 121.859 121.223 -0.021 0.000 2.093 226 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 226 L C 3.062 179.896 176.870 -0.061 0.000 1.085 226 L CA 1.081 55.885 54.840 -0.061 0.000 0.755 226 L CB -0.694 41.328 42.059 -0.062 0.000 0.904 226 L HN 0.244 nan 8.230 nan 0.000 0.435 227 A N 0.146 122.950 122.820 -0.027 0.000 1.969 227 A HA -0.174 4.144 4.320 -0.002 0.000 0.218 227 A C 2.051 179.638 177.584 0.006 0.000 1.169 227 A CA 1.562 53.590 52.037 -0.015 0.000 0.635 227 A CB -0.434 18.566 19.000 -0.001 0.000 0.810 227 A HN 0.430 nan 8.150 nan 0.000 0.445 228 N N 0.053 118.777 118.700 0.040 0.000 2.171 228 N HA -0.027 4.711 4.740 -0.002 0.000 0.184 228 N C 1.685 177.223 175.510 0.046 0.000 1.021 228 N CA 1.315 54.441 53.050 0.126 0.000 0.854 228 N CB -0.336 38.296 38.487 0.242 0.000 0.994 228 N HN 0.540 nan 8.380 nan 0.000 0.426 229 I N 1.033 121.510 120.570 -0.155 0.000 2.179 229 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 229 I C 1.911 177.850 176.117 -0.298 0.000 1.088 229 I CA 1.100 62.121 61.300 -0.465 0.000 1.357 229 I CB -0.469 37.269 38.000 -0.437 0.000 1.051 229 I HN 0.094 nan 8.210 nan 0.000 0.409 230 T N 0.649 115.089 114.554 -0.189 0.000 2.821 230 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 230 T C 1.844 176.509 174.700 -0.059 0.000 1.046 230 T CA 1.360 63.376 62.100 -0.139 0.000 1.139 230 T CB -0.246 68.558 68.868 -0.107 0.000 0.871 230 T HN 0.458 nan 8.240 nan 0.000 0.454 231 A N 0.893 123.706 122.820 -0.012 0.000 2.208 231 A HA 0.364 4.683 4.320 -0.002 0.000 0.209 231 A C 1.252 178.899 177.584 0.105 0.000 1.161 231 A CA -0.007 52.054 52.037 0.039 0.000 0.782 231 A CB -0.453 18.575 19.000 0.046 0.000 0.816 231 A HN 0.411 nan 8.150 nan 0.000 0.477 232 V N 0.317 120.318 119.914 0.146 0.000 5.691 232 V HA -0.213 3.906 4.120 -0.002 0.000 0.288 232 V C 0.238 176.595 176.094 0.438 0.000 0.615 232 V CA 0.976 63.490 62.300 0.357 0.000 0.619 232 V CB -2.992 29.040 31.823 0.348 0.000 0.296 232 V HN 0.486 nan 8.190 nan 0.000 0.834 233 S N 2.224 118.171 115.700 0.411 0.000 2.415 233 S HA 0.715 5.184 4.470 -0.002 0.000 0.313 233 S C -0.439 174.342 174.600 0.301 0.000 1.067 233 S CA -0.340 58.015 58.200 0.258 0.000 1.099 233 S CB 0.593 63.889 63.200 0.159 0.000 0.991 233 S HN 0.995 nan 8.310 nan 0.000 0.491 234 Y N 0.300 120.561 120.300 -0.065 0.000 2.638 234 Y HA 0.770 5.319 4.550 -0.002 0.000 0.335 234 Y C -1.320 174.396 175.900 -0.306 0.000 1.155 234 Y CA -1.637 56.275 58.100 -0.314 0.000 1.046 234 Y CB 0.749 38.753 38.460 -0.759 0.000 1.303 234 Y HN 0.521 nan 8.280 nan 0.000 0.460 235 D N 0.005 120.176 120.400 -0.381 0.000 2.579 235 D HA 0.453 5.092 4.640 -0.002 0.000 0.257 235 D C -1.840 174.206 176.300 -0.424 0.000 1.176 235 D CA -0.713 53.014 54.000 -0.455 0.000 0.914 235 D CB 1.327 42.007 40.800 -0.200 0.000 1.431 235 D HN 0.342 nan 8.370 nan 0.000 0.454 236 F N 0.712 120.545 119.950 -0.195 0.000 2.359 236 F HA 0.221 4.747 4.527 -0.002 0.000 0.355 236 F C 0.634 176.379 175.800 -0.092 0.000 1.132 236 F CA -0.857 56.874 58.000 -0.449 0.000 1.246 236 F CB 0.263 38.863 39.000 -0.667 0.000 1.569 236 F HN 0.271 nan 8.300 nan 0.000 0.561 237 D N 2.630 123.190 120.400 0.267 0.000 2.531 237 D HA -0.100 4.539 4.640 -0.002 0.000 0.239 237 D C 1.179 177.613 176.300 0.222 0.000 1.144 237 D CA 0.441 54.579 54.000 0.230 0.000 0.869 237 D CB 0.910 41.869 40.800 0.266 0.000 1.160 237 D HN 0.462 nan 8.370 nan 0.000 0.484 238 E N 2.997 123.240 120.200 0.071 0.000 2.268 238 E HA -0.172 4.176 4.350 -0.002 0.000 0.195 238 E C 1.473 178.039 176.600 -0.056 0.000 0.995 238 E CA 0.404 56.833 56.400 0.048 0.000 0.836 238 E CB 0.120 29.826 29.700 0.011 0.000 0.763 238 E HN 0.693 nan 8.360 nan 0.000 0.491 239 E N -0.549 119.496 120.200 -0.258 0.000 2.097 239 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 239 E C 1.406 177.750 176.600 -0.426 0.000 1.000 239 E CA 1.273 57.373 56.400 -0.500 0.000 0.804 239 E CB -0.021 29.082 29.700 -0.995 0.000 0.740 239 E HN 0.267 nan 8.360 nan 0.000 0.454 240 F N -2.012 117.970 119.950 0.053 0.000 2.559 240 F HA 0.161 4.687 4.527 -0.002 0.000 0.286 240 F C 1.227 176.896 175.800 -0.217 0.000 1.108 240 F CA -0.303 57.637 58.000 -0.100 0.000 1.436 240 F CB 0.292 39.195 39.000 -0.162 0.000 1.130 240 F HN -0.088 nan 8.300 nan 0.000 0.584 241 F N 0.460 120.481 119.950 0.120 0.000 2.639 241 F HA 0.093 4.619 4.527 -0.002 0.000 0.300 241 F C 2.216 178.008 175.800 -0.013 0.000 1.109 241 F CA -0.123 57.900 58.000 0.039 0.000 1.335 241 F CB -0.336 38.699 39.000 0.059 0.000 1.014 241 F HN -0.072 nan 8.300 nan 0.000 0.537 242 S N -0.426 115.335 115.700 0.102 0.000 2.383 242 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 242 S C 1.643 176.259 174.600 0.027 0.000 1.026 242 S CA 0.917 59.146 58.200 0.048 0.000 0.981 242 S CB -0.159 63.049 63.200 0.013 0.000 0.818 242 S HN 0.343 nan 8.310 nan 0.000 0.472 243 Q N 1.221 121.031 119.800 0.015 0.000 2.360 243 Q HA 0.287 4.626 4.340 -0.002 0.000 0.202 243 Q C -0.045 175.958 176.000 0.005 0.000 0.915 243 Q CA 0.249 56.054 55.803 0.003 0.000 0.943 243 Q CB -0.135 28.598 28.738 -0.009 0.000 1.064 243 Q HN 0.461 nan 8.270 nan 0.000 0.511 244 T N 1.917 116.482 114.554 0.019 0.000 2.882 244 T HA 0.283 4.632 4.350 -0.002 0.000 0.287 244 T C 0.459 175.143 174.700 -0.026 0.000 0.992 244 T CA -0.348 61.759 62.100 0.013 0.000 1.076 244 T CB 1.278 70.202 68.868 0.092 0.000 0.961 244 T HN 0.267 nan 8.240 nan 0.000 0.490 245 S N 2.331 118.004 115.700 -0.045 0.000 2.614 245 S HA 0.218 4.687 4.470 -0.002 0.000 0.265 245 S C 1.050 175.565 174.600 -0.142 0.000 1.303 245 S CA -0.701 57.465 58.200 -0.056 0.000 1.000 245 S CB 0.760 63.969 63.200 0.015 0.000 0.935 245 S HN 0.606 nan 8.310 nan 0.000 0.551 246 E N 0.468 120.606 120.200 -0.105 0.000 2.152 246 E HA 0.017 4.366 4.350 -0.002 0.000 0.192 246 E C 1.881 178.411 176.600 -0.116 0.000 0.983 246 E CA 0.585 56.907 56.400 -0.131 0.000 0.818 246 E CB -0.510 29.147 29.700 -0.071 0.000 0.758 246 E HN 0.659 nan 8.360 nan 0.000 0.467 247 L N 0.597 121.786 121.223 -0.057 0.000 2.017 247 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 247 L C 2.520 179.248 176.870 -0.237 0.000 1.073 247 L CA 1.325 56.185 54.840 0.033 0.000 0.745 247 L CB -0.527 41.660 42.059 0.213 0.000 0.894 247 L HN 0.064 nan 8.230 nan 0.000 0.432 248 A N 0.090 122.447 122.820 -0.772 0.000 1.851 248 A HA -0.256 4.062 4.320 -0.002 0.000 0.216 248 A C 2.302 179.488 177.584 -0.663 0.000 1.195 248 A CA 1.939 53.130 52.037 -1.410 0.000 0.622 248 A CB -0.491 17.858 19.000 -1.085 0.000 0.831 248 A HN 0.313 nan 8.150 nan 0.000 0.444 249 K N -0.834 119.258 120.400 -0.514 0.000 2.152 249 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 249 K C 1.770 178.220 176.600 -0.251 0.000 1.048 249 K CA 1.606 57.532 56.287 -0.603 0.000 0.933 249 K CB -0.222 31.716 32.500 -0.937 0.000 0.721 249 K HN 0.614 nan 8.250 nan 0.000 0.447 250 D N 0.261 120.593 120.400 -0.113 0.000 2.103 250 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 250 D C 1.662 178.009 176.300 0.078 0.000 0.978 250 D CA 0.744 54.785 54.000 0.068 0.000 0.829 250 D CB -0.094 40.827 40.800 0.202 0.000 0.981 250 D HN 0.123 nan 8.370 nan 0.000 0.464 251 F N 0.904 120.706 119.950 -0.247 0.000 2.043 251 F HA -0.249 4.277 4.527 -0.002 0.000 0.297 251 F C 2.140 177.812 175.800 -0.213 0.000 1.118 251 F CA 1.792 59.464 58.000 -0.546 0.000 1.202 251 F CB -0.285 38.412 39.000 -0.506 0.000 0.965 251 F HN 0.003 nan 8.300 nan 0.000 0.482 252 I N 0.023 120.568 120.570 -0.040 0.000 2.163 252 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 252 I C 2.642 178.750 176.117 -0.014 0.000 1.085 252 I CA 1.728 63.022 61.300 -0.009 0.000 1.347 252 I CB -0.553 37.584 38.000 0.229 0.000 1.044 252 I HN 0.135 nan 8.210 nan 0.000 0.408 253 R N 1.143 121.718 120.500 0.125 0.000 2.148 253 R HA -0.126 4.213 4.340 -0.002 0.000 0.227 253 R C 1.879 178.228 176.300 0.082 0.000 1.103 253 R CA 1.145 57.366 56.100 0.203 0.000 0.983 253 R CB 0.076 30.529 30.300 0.255 0.000 0.874 253 R HN 0.301 nan 8.270 nan 0.000 0.451 254 K N -0.234 120.162 120.400 -0.006 0.000 2.426 254 K HA 0.060 4.378 4.320 -0.002 0.000 0.193 254 K C 1.458 178.015 176.600 -0.072 0.000 1.028 254 K CA 0.263 56.542 56.287 -0.013 0.000 1.047 254 K CB 0.415 32.919 32.500 0.007 0.000 0.821 254 K HN 0.205 nan 8.250 nan 0.000 0.513 255 L N 0.129 121.254 121.223 -0.164 0.000 2.388 255 L HA 0.112 4.450 4.340 -0.002 0.000 0.209 255 L C 0.715 177.483 176.870 -0.169 0.000 1.061 255 L CA 0.177 54.911 54.840 -0.176 0.000 0.834 255 L CB 0.224 42.099 42.059 -0.307 0.000 1.029 255 L HN 0.045 nan 8.230 nan 0.000 0.473 256 L N 2.085 123.123 121.223 -0.308 0.000 2.423 256 L HA 0.235 4.574 4.340 -0.002 0.000 0.249 256 L C -1.000 175.840 176.870 -0.050 0.000 1.276 256 L CA -0.200 54.278 54.840 -0.603 0.000 1.199 256 L CB -0.070 41.508 42.059 -0.801 0.000 1.407 256 L HN -0.073 nan 8.230 nan 0.000 0.410 257 V N 1.544 121.601 119.914 0.238 0.000 2.623 257 V HA 0.142 4.261 4.120 -0.002 0.000 0.304 257 V C 0.915 177.246 176.094 0.395 0.000 1.054 257 V CA -0.827 61.652 62.300 0.298 0.000 0.882 257 V CB 2.404 34.333 31.823 0.177 0.000 1.002 257 V HN 0.508 nan 8.190 nan 0.000 0.424 258 K N 2.703 123.273 120.400 0.284 0.000 2.026 258 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 258 K C 0.873 177.512 176.600 0.065 0.000 1.048 258 K CA 1.252 57.615 56.287 0.126 0.000 0.929 258 K CB 0.219 32.756 32.500 0.061 0.000 0.713 258 K HN 0.756 nan 8.250 nan 0.000 0.439 259 E N 1.153 121.400 120.200 0.079 0.000 2.220 259 E HA -0.043 4.306 4.350 -0.002 0.000 0.272 259 E C 0.663 177.302 176.600 0.063 0.000 1.099 259 E CA -0.099 56.331 56.400 0.051 0.000 0.907 259 E CB 0.972 30.702 29.700 0.050 0.000 1.022 259 E HN 0.392 nan 8.360 nan 0.000 0.428 260 T N 2.038 116.617 114.554 0.042 0.000 2.788 260 T HA -0.238 4.110 4.350 -0.002 0.000 0.268 260 T C 1.806 176.540 174.700 0.058 0.000 1.044 260 T CA 1.028 63.161 62.100 0.055 0.000 1.139 260 T CB -0.039 68.849 68.868 0.033 0.000 0.867 260 T HN 0.466 nan 8.240 nan 0.000 0.454 261 R N 1.086 121.612 120.500 0.044 0.000 2.081 261 R HA -0.000 4.338 4.340 -0.002 0.000 0.235 261 R C 2.551 178.883 176.300 0.052 0.000 1.131 261 R CA 1.183 57.308 56.100 0.043 0.000 0.960 261 R CB -0.126 30.193 30.300 0.033 0.000 0.856 261 R HN 0.212 nan 8.270 nan 0.000 0.436 262 K N 0.585 121.020 120.400 0.058 0.000 2.400 262 K HA 0.004 4.323 4.320 -0.002 0.000 0.194 262 K C 0.354 176.998 176.600 0.073 0.000 1.033 262 K CA -0.060 56.265 56.287 0.063 0.000 1.021 262 K CB 0.163 32.701 32.500 0.062 0.000 0.808 262 K HN 0.098 nan 8.250 nan 0.000 0.505 263 R N 1.008 121.559 120.500 0.084 0.000 2.679 263 R HA 0.046 4.385 4.340 -0.002 0.000 0.269 263 R C -0.421 175.923 176.300 0.074 0.000 1.076 263 R CA -0.506 55.649 56.100 0.091 0.000 1.160 263 R CB 0.400 30.776 30.300 0.127 0.000 1.054 263 R HN -0.122 nan 8.270 nan 0.000 0.507 264 L N 2.735 123.989 121.223 0.051 0.000 2.499 264 L HA 0.028 4.367 4.340 -0.002 0.000 0.273 264 L C 0.626 177.537 176.870 0.068 0.000 1.195 264 L CA 0.884 55.752 54.840 0.046 0.000 0.882 264 L CB 0.982 43.032 42.059 -0.014 0.000 1.133 264 L HN 0.801 nan 8.230 nan 0.000 0.483 265 T N 0.428 115.033 114.554 0.085 0.000 2.816 265 T HA 0.184 4.532 4.350 -0.002 0.000 0.282 265 T C 1.289 176.054 174.700 0.109 0.000 0.993 265 T CA -0.551 61.614 62.100 0.108 0.000 0.994 265 T CB 0.620 69.549 68.868 0.101 0.000 1.025 265 T HN 0.444 nan 8.240 nan 0.000 0.529 266 I N 0.753 121.401 120.570 0.130 0.000 2.286 266 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 266 I C 2.444 178.614 176.117 0.089 0.000 1.115 266 I CA 1.517 62.862 61.300 0.075 0.000 1.392 266 I CB -0.756 37.228 38.000 -0.027 0.000 1.065 266 I HN 0.595 nan 8.210 nan 0.000 0.418 267 Q N 0.416 120.273 119.800 0.095 0.000 2.124 267 Q HA -0.216 4.122 4.340 -0.002 0.000 0.202 267 Q C 2.191 178.257 176.000 0.110 0.000 0.977 267 Q CA 1.806 57.664 55.803 0.092 0.000 0.850 267 Q CB -0.261 28.527 28.738 0.082 0.000 0.901 267 Q HN 0.653 nan 8.270 nan 0.000 0.429 268 E N 0.190 120.460 120.200 0.116 0.000 2.152 268 E HA -0.078 4.270 4.350 -0.002 0.000 0.192 268 E C 1.853 178.572 176.600 0.199 0.000 0.983 268 E CA 0.763 57.246 56.400 0.138 0.000 0.818 268 E CB -0.022 29.749 29.700 0.118 0.000 0.758 268 E HN 0.301 nan 8.360 nan 0.000 0.467 269 A N 0.931 123.865 122.820 0.190 0.000 1.969 269 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 269 A C 2.117 179.930 177.584 0.382 0.000 1.169 269 A CA 0.903 53.122 52.037 0.303 0.000 0.635 269 A CB -0.422 18.708 19.000 0.218 0.000 0.810 269 A HN 0.124 nan 8.150 nan 0.000 0.445 270 L N -1.239 120.123 121.223 0.232 0.000 2.109 270 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 270 L C 2.671 179.638 176.870 0.161 0.000 1.086 270 L CA 1.120 56.062 54.840 0.169 0.000 0.760 270 L CB -0.312 41.813 42.059 0.109 0.000 0.910 270 L HN 0.288 nan 8.230 nan 0.000 0.437 271 R N -1.579 119.021 120.500 0.167 0.000 2.280 271 R HA -0.045 4.293 4.340 -0.002 0.000 0.207 271 R C 0.857 177.264 176.300 0.178 0.000 1.043 271 R CA -0.055 56.128 56.100 0.138 0.000 1.006 271 R CB -0.345 30.022 30.300 0.111 0.000 0.885 271 R HN 0.300 nan 8.270 nan 0.000 0.467 272 H N 1.806 120.986 119.070 0.184 0.000 2.972 272 H HA -0.017 4.538 4.556 -0.002 0.000 0.343 272 H C -1.731 173.703 175.328 0.178 0.000 1.054 272 H CA -1.039 55.150 56.048 0.235 0.000 1.412 272 H CB 1.388 31.417 29.762 0.445 0.000 1.385 272 H HN -0.132 nan 8.280 nan 0.000 0.600 273 P HA -0.116 nan 4.420 nan 0.000 0.222 273 P C 1.285 178.661 177.300 0.127 0.000 1.147 273 P CA 0.809 63.878 63.100 -0.052 0.000 0.790 273 P CB -0.120 31.500 31.700 -0.134 0.000 0.780 274 W N 0.399 121.794 121.300 0.158 0.000 2.388 274 W HA -0.081 4.578 4.660 -0.002 0.000 0.294 274 W C 1.618 178.113 176.519 -0.040 0.000 1.212 274 W CA 1.136 58.539 57.345 0.098 0.000 1.271 274 W CB -0.466 29.072 29.460 0.129 0.000 1.126 274 W HN -0.216 nan 8.180 nan 0.000 0.535 275 I N -0.673 119.867 120.570 -0.051 0.000 2.584 275 I HA -0.006 4.163 4.170 -0.002 0.000 0.255 275 I C 0.400 176.431 176.117 -0.143 0.000 1.145 275 I CA 1.150 62.299 61.300 -0.251 0.000 1.462 275 I CB -1.451 36.484 38.000 -0.109 0.000 1.102 275 I HN -0.221 nan 8.210 nan 0.000 0.433 276 T N 3.174 117.707 114.554 -0.034 0.000 3.209 276 T HA 0.319 4.668 4.350 -0.002 0.000 0.366 276 T C -2.473 172.217 174.700 -0.017 0.000 1.293 276 T CA -0.986 61.097 62.100 -0.029 0.000 1.417 276 T CB 1.497 70.368 68.868 0.006 0.000 1.013 276 T HN -0.123 nan 8.240 nan 0.000 0.572 277 P HA 0.142 nan 4.420 nan 0.000 0.268 277 P C 0.688 177.979 177.300 -0.015 0.000 1.208 277 P CA -0.257 62.832 63.100 -0.018 0.000 0.777 277 P CB 0.909 32.594 31.700 -0.026 0.000 0.875 278 V N 0.315 120.222 119.914 -0.011 0.000 2.521 278 V HA 0.024 4.143 4.120 -0.002 0.000 0.239 278 V C 0.831 176.919 176.094 -0.008 0.000 1.053 278 V CA 1.466 63.761 62.300 -0.009 0.000 1.073 278 V CB -0.903 30.916 31.823 -0.008 0.000 0.746 278 V HN 0.584 nan 8.190 nan 0.000 0.476 279 D N -1.255 119.140 120.400 -0.007 0.000 2.487 279 D HA 0.163 4.802 4.640 -0.002 0.000 0.262 279 D C 0.608 176.904 176.300 -0.008 0.000 1.130 279 D CA -0.682 53.315 54.000 -0.006 0.000 1.038 279 D CB 0.132 40.930 40.800 -0.004 0.000 1.142 279 D HN -0.158 nan 8.370 nan 0.000 0.575 280 N N -0.741 117.955 118.700 -0.008 0.000 2.300 280 N HA -0.130 4.609 4.740 -0.002 0.000 0.179 280 N C 1.570 177.077 175.510 -0.005 0.000 1.016 280 N CA 1.038 54.082 53.050 -0.009 0.000 0.876 280 N CB -0.209 38.273 38.487 -0.009 0.000 0.979 280 N HN 0.673 nan 8.380 nan 0.000 0.432 281 Q N 1.122 120.921 119.800 -0.002 0.000 2.230 281 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 281 Q C 1.677 177.682 176.000 0.009 0.000 0.963 281 Q CA 1.274 57.078 55.803 0.002 0.000 0.866 281 Q CB -0.214 28.525 28.738 0.002 0.000 0.931 281 Q HN 0.304 nan 8.270 nan 0.000 0.452 282 Q N 0.054 119.860 119.800 0.010 0.000 2.079 282 Q HA -0.036 4.302 4.340 -0.002 0.000 0.200 282 Q C 2.168 178.181 176.000 0.021 0.000 0.974 282 Q CA 1.407 57.224 55.803 0.024 0.000 0.840 282 Q CB -0.259 28.492 28.738 0.021 0.000 0.898 282 Q HN 0.606 nan 8.270 nan 0.000 0.430 283 A N 0.418 123.238 122.820 0.001 0.000 1.972 283 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 283 A C 1.961 179.540 177.584 -0.010 0.000 1.169 283 A CA 1.291 53.319 52.037 -0.015 0.000 0.635 283 A CB -0.348 18.637 19.000 -0.026 0.000 0.810 283 A HN 0.289 nan 8.150 nan 0.000 0.446 284 M N -1.278 118.321 119.600 -0.002 0.000 2.193 284 M HA -0.054 4.425 4.480 -0.002 0.000 0.265 284 M C 2.044 178.350 176.300 0.011 0.000 1.071 284 M CA 0.882 56.182 55.300 -0.000 0.000 1.140 284 M CB -0.193 32.406 32.600 -0.001 0.000 1.369 284 M HN 0.207 nan 8.290 nan 0.000 0.423 285 V N 0.424 120.351 119.914 0.022 0.000 2.332 285 V HA -0.305 3.813 4.120 -0.002 0.000 0.248 285 V C 2.376 178.504 176.094 0.056 0.000 1.055 285 V CA 1.960 64.281 62.300 0.036 0.000 1.038 285 V CB -0.737 31.112 31.823 0.044 0.000 0.651 285 V HN 0.461 nan 8.190 nan 0.000 0.450 286 R N -0.498 120.040 120.500 0.065 0.000 2.115 286 R HA -0.080 4.259 4.340 -0.002 0.000 0.226 286 R C 2.519 178.839 176.300 0.033 0.000 1.100 286 R CA 1.126 57.278 56.100 0.085 0.000 0.980 286 R CB -0.146 30.178 30.300 0.040 0.000 0.875 286 R HN 0.367 nan 8.270 nan 0.000 0.445 287 R N 0.270 120.773 120.500 0.004 0.000 2.115 287 R HA -0.078 4.261 4.340 -0.002 0.000 0.226 287 R C 1.392 177.692 176.300 -0.000 0.000 1.100 287 R CA 1.434 57.528 56.100 -0.011 0.000 0.980 287 R CB 0.159 30.448 30.300 -0.019 0.000 0.875 287 R HN 0.325 nan 8.270 nan 0.000 0.445 288 E N -0.394 119.811 120.200 0.010 0.000 2.318 288 E HA 0.042 4.391 4.350 -0.002 0.000 0.193 288 E C -0.130 176.478 176.600 0.013 0.000 0.998 288 E CA 0.009 56.414 56.400 0.008 0.000 0.859 288 E CB 0.511 30.216 29.700 0.007 0.000 0.812 288 E HN 0.088 nan 8.360 nan 0.000 0.492 289 S N 1.016 116.734 115.700 0.031 0.000 2.565 289 S HA 0.229 4.698 4.470 -0.002 0.000 0.276 289 S C -0.070 174.547 174.600 0.029 0.000 1.326 289 S CA -0.486 57.736 58.200 0.037 0.000 1.045 289 S CB 1.604 64.848 63.200 0.073 0.000 0.918 289 S HN -0.075 nan 8.310 nan 0.000 0.505 290 V N 2.825 122.745 119.914 0.009 0.000 2.680 290 V HA 0.369 4.488 4.120 -0.002 0.000 0.309 290 V C 0.052 176.126 176.094 -0.033 0.000 1.052 290 V CA -1.010 61.282 62.300 -0.014 0.000 0.908 290 V CB 1.732 33.540 31.823 -0.024 0.000 1.001 290 V HN 0.649 nan 8.190 nan 0.000 0.431 291 V N 2.905 122.783 119.914 -0.059 0.000 2.585 291 V HA 0.069 4.188 4.120 -0.002 0.000 0.296 291 V C 0.924 176.943 176.094 -0.124 0.000 1.035 291 V CA -0.116 62.113 62.300 -0.118 0.000 1.084 291 V CB 0.873 32.582 31.823 -0.190 0.000 0.953 291 V HN 0.925 nan 8.190 nan 0.000 0.483 292 N N 4.755 123.377 118.700 -0.130 0.000 2.819 292 N HA 0.107 4.846 4.740 -0.002 0.000 0.284 292 N C 0.811 176.293 175.510 -0.047 0.000 1.196 292 N CA 0.230 53.233 53.050 -0.078 0.000 1.114 292 N CB 0.027 38.467 38.487 -0.080 0.000 1.437 292 N HN 0.685 nan 8.380 nan 0.000 0.518 293 L N 0.414 121.602 121.223 -0.059 0.000 2.376 293 L HA -0.018 4.320 4.340 -0.002 0.000 0.219 293 L C 2.163 179.061 176.870 0.047 0.000 1.133 293 L CA 0.580 55.406 54.840 -0.024 0.000 0.816 293 L CB -0.066 41.945 42.059 -0.079 0.000 0.933 293 L HN 0.498 nan 8.230 nan 0.000 0.449 294 E N 0.804 121.022 120.200 0.030 0.000 2.072 294 E HA -0.227 4.121 4.350 -0.002 0.000 0.190 294 E C 1.631 178.262 176.600 0.052 0.000 0.982 294 E CA 1.238 57.661 56.400 0.039 0.000 0.803 294 E CB 0.170 29.891 29.700 0.036 0.000 0.755 294 E HN 0.405 nan 8.360 nan 0.000 0.453 295 N N -0.434 118.298 118.700 0.054 0.000 2.395 295 N HA -0.084 4.655 4.740 -0.002 0.000 0.175 295 N C 1.535 177.038 175.510 -0.012 0.000 1.029 295 N CA 0.366 53.421 53.050 0.009 0.000 0.897 295 N CB -0.254 38.215 38.487 -0.030 0.000 0.991 295 N HN 0.089 nan 8.380 nan 0.000 0.441 296 F N 1.159 121.037 119.950 -0.121 0.000 2.146 296 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 296 F C 2.224 177.991 175.800 -0.055 0.000 1.096 296 F CA 1.148 59.070 58.000 -0.129 0.000 1.275 296 F CB -0.033 38.849 39.000 -0.196 0.000 1.008 296 F HN -0.048 nan 8.300 nan 0.000 0.480 297 R N 0.436 120.989 120.500 0.088 0.000 2.073 297 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 297 R C 2.378 178.673 176.300 -0.009 0.000 1.134 297 R CA 1.779 57.899 56.100 0.033 0.000 0.952 297 R CB -0.472 29.868 30.300 0.068 0.000 0.850 297 R HN 0.244 nan 8.270 nan 0.000 0.433 298 K N 0.364 120.757 120.400 -0.011 0.000 2.059 298 K HA -0.231 4.088 4.320 -0.002 0.000 0.212 298 K C 2.058 178.630 176.600 -0.046 0.000 1.050 298 K CA 1.748 58.025 56.287 -0.017 0.000 0.927 298 K CB 0.146 32.640 32.500 -0.011 0.000 0.714 298 K HN 0.079 nan 8.250 nan 0.000 0.447 299 Q N -0.978 118.767 119.800 -0.092 0.000 2.163 299 Q HA -0.123 4.216 4.340 -0.002 0.000 0.198 299 Q C 1.892 177.837 176.000 -0.091 0.000 0.954 299 Q CA 1.136 56.880 55.803 -0.099 0.000 0.851 299 Q CB -0.441 28.222 28.738 -0.124 0.000 0.928 299 Q HN 0.462 nan 8.270 nan 0.000 0.459 300 Y N 1.408 121.538 120.300 -0.284 0.000 2.181 300 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 300 Y C 2.211 178.045 175.900 -0.109 0.000 1.146 300 Y CA 1.001 58.958 58.100 -0.238 0.000 1.164 300 Y CB -0.124 38.097 38.460 -0.399 0.000 0.982 300 Y HN -0.158 nan 8.280 nan 0.000 0.515 301 V N 0.686 120.604 119.914 0.006 0.000 2.324 301 V HA -0.379 3.740 4.120 -0.002 0.000 0.250 301 V C 2.333 178.367 176.094 -0.100 0.000 1.060 301 V CA 2.435 64.715 62.300 -0.033 0.000 1.042 301 V CB -0.569 31.262 31.823 0.013 0.000 0.650 301 V HN 0.357 nan 8.190 nan 0.000 0.450 302 R N -0.438 120.009 120.500 -0.088 0.000 2.237 302 R HA -0.023 4.315 4.340 -0.002 0.000 0.219 302 R C 1.240 177.477 176.300 -0.105 0.000 1.080 302 R CA 0.506 56.559 56.100 -0.078 0.000 0.995 302 R CB -0.152 30.115 30.300 -0.054 0.000 0.875 302 R HN 0.478 nan 8.270 nan 0.000 0.462 303 R N 1.143 121.537 120.500 -0.178 0.000 4.556 303 R HA 0.051 4.390 4.340 -0.002 0.000 0.197 303 R C 1.040 177.205 176.300 -0.226 0.000 1.791 303 R CA 0.160 56.140 56.100 -0.201 0.000 1.526 303 R CB 0.043 30.187 30.300 -0.260 0.000 1.410 303 R HN 0.285 nan 8.270 nan 0.000 0.826 304 R N -1.286 119.130 120.500 -0.139 0.000 2.624 304 R HA 0.146 4.485 4.340 -0.002 0.000 0.176 304 R C 0.311 176.575 176.300 -0.060 0.000 0.956 304 R CA 0.520 56.559 56.100 -0.101 0.000 1.723 304 R CB -0.145 30.095 30.300 -0.100 0.000 1.693 304 R HN 0.276 nan 8.270 nan 0.000 0.520 305 S N 0.000 115.668 115.700 -0.053 0.000 2.498 305 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 305 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 305 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517