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 3c9b_1_B DATA FIRST_RESID 17 DATA SEQUENCE GLAKCEEEVD AIEREVELYR LNKXKPVYEK RDAYIDEIAE FWKIVLSQHV DATA SEQUENCE SFANYIRASD FKYIDTIDKI KVEWLALESE XYDTRDFSIT FHFHGIEGDF DATA SEQUENCE KEQQVTKVFQ IKKXXXXXXD GILTSEPVPI EWPQSYDSIN PDLIKDKRSP DATA SEQUENCE EGKKKYRQGX KTIFGWFRWT GLKPGKEFPH GDSLASLFSE EIYPFCVKYY DATA SEQUENCE AEAQR 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 17 G C 0.000 174.904 174.900 0.006 0.000 0.946 17 G CA 0.000 45.103 45.100 0.006 0.000 0.502 18 L N 1.689 122.917 121.223 0.007 0.000 2.083 18 L HA 0.061 4.401 4.340 0.001 0.000 0.209 18 L C 3.327 180.202 176.870 0.009 0.000 1.083 18 L CA 1.629 56.474 54.840 0.008 0.000 0.752 18 L CB -0.396 41.668 42.059 0.008 0.000 0.899 18 L HN 0.436 nan 8.230 nan 0.000 0.433 19 A N 0.210 123.035 122.820 0.009 0.000 1.933 19 A HA -0.172 4.148 4.320 0.001 0.000 0.218 19 A C 2.274 179.864 177.584 0.010 0.000 1.175 19 A CA 1.390 53.433 52.037 0.010 0.000 0.628 19 A CB -0.217 18.789 19.000 0.010 0.000 0.814 19 A HN 0.262 nan 8.150 nan 0.000 0.444 20 K N -0.299 120.107 120.400 0.009 0.000 2.103 20 K HA -0.048 4.272 4.320 0.001 0.000 0.204 20 K C 2.008 178.614 176.600 0.009 0.000 1.052 20 K CA 1.285 57.577 56.287 0.009 0.000 0.945 20 K CB -1.374 31.130 32.500 0.007 0.000 0.722 20 K HN 0.522 nan 8.250 nan 0.000 0.443 21 C N 2.118 121.423 119.300 0.008 0.000 2.425 21 C HA -0.022 4.438 4.460 0.001 0.000 0.277 21 C C 2.542 177.538 174.990 0.010 0.000 1.280 21 C CA 0.555 59.578 59.018 0.008 0.000 1.744 21 C CB -0.468 27.276 27.740 0.007 0.000 1.989 21 C HN 0.482 nan 8.230 nan 0.000 0.491 22 E N 0.910 121.117 120.200 0.011 0.000 2.106 22 E HA -0.157 4.194 4.350 0.001 0.000 0.192 22 E C 1.930 178.539 176.600 0.016 0.000 0.984 22 E CA 1.098 57.506 56.400 0.014 0.000 0.806 22 E CB -0.380 29.329 29.700 0.015 0.000 0.750 22 E HN 0.701 nan 8.360 nan 0.000 0.458 23 E N 0.770 120.979 120.200 0.015 0.000 2.072 23 E HA -0.150 4.200 4.350 0.001 0.000 0.191 23 E C 2.045 178.654 176.600 0.015 0.000 0.985 23 E CA 0.733 57.142 56.400 0.016 0.000 0.801 23 E CB -0.012 29.696 29.700 0.015 0.000 0.750 23 E HN 0.254 nan 8.360 nan 0.000 0.452 24 E N 0.188 120.396 120.200 0.012 0.000 2.058 24 E HA -0.202 4.149 4.350 0.001 0.000 0.194 24 E C 2.072 178.678 176.600 0.011 0.000 0.997 24 E CA 1.243 57.649 56.400 0.010 0.000 0.801 24 E CB 0.089 29.793 29.700 0.007 0.000 0.746 24 E HN 0.039 nan 8.360 nan 0.000 0.450 25 V N 1.530 121.451 119.914 0.012 0.000 2.332 25 V HA -0.274 3.846 4.120 0.001 0.000 0.248 25 V C 1.601 177.706 176.094 0.018 0.000 1.055 25 V CA 2.077 64.385 62.300 0.013 0.000 1.038 25 V CB -0.446 31.385 31.823 0.014 0.000 0.651 25 V HN 0.264 nan 8.190 nan 0.000 0.450 26 D N 0.294 120.707 120.400 0.022 0.000 2.117 26 D HA -0.092 4.548 4.640 0.001 0.000 0.198 26 D C 2.230 178.548 176.300 0.030 0.000 0.982 26 D CA 1.555 55.572 54.000 0.029 0.000 0.828 26 D CB -0.431 40.387 40.800 0.030 0.000 0.967 26 D HN 0.426 nan 8.370 nan 0.000 0.464 27 A N 0.716 123.551 122.820 0.025 0.000 1.883 27 A HA -0.172 4.148 4.320 0.001 0.000 0.217 27 A C 2.359 179.957 177.584 0.022 0.000 1.186 27 A CA 1.116 53.168 52.037 0.024 0.000 0.624 27 A CB -0.839 18.172 19.000 0.019 0.000 0.822 27 A HN 0.206 nan 8.150 nan 0.000 0.444 28 I N -0.303 120.276 120.570 0.014 0.000 2.226 28 I HA -0.225 3.945 4.170 0.001 0.000 0.245 28 I C 2.423 178.548 176.117 0.013 0.000 1.100 28 I CA 1.276 62.579 61.300 0.006 0.000 1.374 28 I CB -0.307 37.691 38.000 -0.003 0.000 1.057 28 I HN 0.307 nan 8.210 nan 0.000 0.413 29 E N 0.464 120.677 120.200 0.022 0.000 2.110 29 E HA -0.243 4.108 4.350 0.001 0.000 0.193 29 E C 2.180 178.805 176.600 0.041 0.000 0.988 29 E CA 1.000 57.418 56.400 0.030 0.000 0.804 29 E CB -0.341 29.380 29.700 0.034 0.000 0.745 29 E HN 0.468 nan 8.360 nan 0.000 0.458 30 R N 1.051 121.579 120.500 0.046 0.000 2.075 30 R HA -0.117 4.224 4.340 0.001 0.000 0.232 30 R C 2.243 178.580 176.300 0.062 0.000 1.126 30 R CA 1.400 57.536 56.100 0.059 0.000 0.963 30 R CB -0.075 30.263 30.300 0.063 0.000 0.858 30 R HN 0.126 nan 8.270 nan 0.000 0.435 31 E N 0.120 120.351 120.200 0.051 0.000 2.097 31 E HA -0.198 4.152 4.350 0.001 0.000 0.196 31 E C 1.872 178.517 176.600 0.075 0.000 1.000 31 E CA 2.050 58.482 56.400 0.054 0.000 0.804 31 E CB 0.041 29.755 29.700 0.024 0.000 0.740 31 E HN 0.374 nan 8.360 nan 0.000 0.454 32 V N -1.080 118.865 119.914 0.051 0.000 2.488 32 V HA -0.114 4.006 4.120 0.001 0.000 0.246 32 V C 1.953 178.114 176.094 0.113 0.000 1.046 32 V CA 1.461 63.807 62.300 0.077 0.000 1.053 32 V CB -0.444 31.395 31.823 0.027 0.000 0.679 32 V HN 0.103 nan 8.190 nan 0.000 0.458 33 E N 0.609 120.851 120.200 0.070 0.000 2.085 33 E HA -0.176 4.175 4.350 0.001 0.000 0.194 33 E C 2.168 178.792 176.600 0.039 0.000 0.994 33 E CA 1.418 57.843 56.400 0.041 0.000 0.801 33 E CB -0.336 29.389 29.700 0.041 0.000 0.743 33 E HN 0.487 nan 8.360 nan 0.000 0.453 34 L N 0.226 121.495 121.223 0.077 0.000 2.093 34 L HA -0.151 4.189 4.340 0.001 0.000 0.208 34 L C 2.269 179.194 176.870 0.090 0.000 1.085 34 L CA 1.354 56.243 54.840 0.081 0.000 0.755 34 L CB -0.986 41.130 42.059 0.096 0.000 0.904 34 L HN 0.134 nan 8.230 nan 0.000 0.435 35 Y N 0.319 120.615 120.300 -0.006 0.000 2.145 35 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 35 Y C 2.929 178.811 175.900 -0.030 0.000 1.145 35 Y CA 2.089 60.182 58.100 -0.012 0.000 1.148 35 Y CB -0.179 38.274 38.460 -0.011 0.000 0.981 35 Y HN 0.120 nan 8.280 nan 0.000 0.507 36 R N 0.125 120.632 120.500 0.011 0.000 2.073 36 R HA -0.170 4.170 4.340 0.001 0.000 0.234 36 R C 2.242 178.444 176.300 -0.163 0.000 1.134 36 R CA 1.935 57.975 56.100 -0.100 0.000 0.952 36 R CB -0.573 29.693 30.300 -0.056 0.000 0.850 36 R HN 0.458 nan 8.270 nan 0.000 0.433 37 L N 0.930 122.076 121.223 -0.128 0.000 2.017 37 L HA -0.219 4.122 4.340 0.001 0.000 0.208 37 L C 2.267 179.099 176.870 -0.063 0.000 1.073 37 L CA 1.275 56.046 54.840 -0.115 0.000 0.745 37 L CB -0.639 41.385 42.059 -0.059 0.000 0.894 37 L HN 0.293 nan 8.230 nan 0.000 0.432 38 N N -0.241 118.416 118.700 -0.072 0.000 2.223 38 N HA -0.086 4.655 4.740 0.001 0.000 0.185 38 N C 0.849 176.281 175.510 -0.130 0.000 1.016 38 N CA 0.933 53.938 53.050 -0.074 0.000 0.863 38 N CB 0.035 38.479 38.487 -0.072 0.000 0.983 38 N HN 0.291 nan 8.380 nan 0.000 0.429 42 P HA -0.076 nan 4.420 nan 0.000 0.218 42 P C 1.301 178.604 177.300 0.004 0.000 1.149 42 P CA 1.026 64.133 63.100 0.013 0.000 0.817 42 P CB 0.195 31.885 31.700 -0.017 0.000 0.785 43 V N -1.676 118.207 119.914 -0.051 0.000 2.358 43 V HA -0.238 3.882 4.120 0.001 0.000 0.246 43 V C 2.147 178.227 176.094 -0.023 0.000 1.047 43 V CA 1.652 63.900 62.300 -0.086 0.000 1.035 43 V CB -1.411 30.291 31.823 -0.202 0.000 0.658 43 V HN 0.015 nan 8.190 nan 0.000 0.452 44 Y N 0.953 121.278 120.300 0.042 0.000 2.224 44 Y HA -0.164 4.386 4.550 0.001 0.000 0.289 44 Y C 2.537 178.482 175.900 0.074 0.000 1.146 44 Y CA 1.206 59.351 58.100 0.076 0.000 1.182 44 Y CB -0.580 38.001 38.460 0.201 0.000 0.983 44 Y HN 0.370 nan 8.280 nan 0.000 0.524 45 E N -0.118 120.211 120.200 0.214 0.000 2.051 45 E HA -0.230 4.120 4.350 0.001 0.000 0.192 45 E C 2.048 178.666 176.600 0.031 0.000 0.991 45 E CA 1.521 57.986 56.400 0.108 0.000 0.799 45 E CB -0.068 29.673 29.700 0.068 0.000 0.748 45 E HN 0.260 nan 8.360 nan 0.000 0.449 46 K N 0.504 120.912 120.400 0.014 0.000 2.026 46 K HA -0.111 4.209 4.320 0.001 0.000 0.208 46 K C 2.073 178.660 176.600 -0.020 0.000 1.048 46 K CA 0.973 57.229 56.287 -0.052 0.000 0.929 46 K CB -0.115 32.387 32.500 0.003 0.000 0.713 46 K HN -0.051 nan 8.250 nan 0.000 0.439 47 R N 0.842 121.399 120.500 0.095 0.000 2.091 47 R HA -0.168 4.173 4.340 0.001 0.000 0.238 47 R C 0.997 177.320 176.300 0.039 0.000 1.136 47 R CA 2.038 58.220 56.100 0.136 0.000 0.959 47 R CB -0.213 30.157 30.300 0.116 0.000 0.856 47 R HN 0.187 nan 8.270 nan 0.000 0.437 48 D N 0.046 120.466 120.400 0.034 0.000 2.219 48 D HA -0.067 4.574 4.640 0.001 0.000 0.205 48 D C 1.620 177.880 176.300 -0.066 0.000 0.970 48 D CA 1.126 55.128 54.000 0.003 0.000 0.851 48 D CB -0.122 40.746 40.800 0.114 0.000 0.943 48 D HN 0.344 nan 8.370 nan 0.000 0.488 49 A N 0.151 122.902 122.820 -0.115 0.000 1.902 49 A HA -0.206 4.114 4.320 0.001 0.000 0.217 49 A C 1.884 179.327 177.584 -0.235 0.000 1.181 49 A CA 1.071 52.985 52.037 -0.204 0.000 0.623 49 A CB -0.938 17.877 19.000 -0.308 0.000 0.818 49 A HN 0.198 nan 8.150 nan 0.000 0.443 50 Y N -0.081 120.147 120.300 -0.120 0.000 2.181 50 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 50 Y C 2.216 177.961 175.900 -0.260 0.000 1.146 50 Y CA 1.095 59.101 58.100 -0.157 0.000 1.164 50 Y CB -0.606 37.766 38.460 -0.146 0.000 0.982 50 Y HN 0.211 nan 8.280 nan 0.000 0.515 51 I N 0.016 120.443 120.570 -0.239 0.000 2.264 51 I HA -0.324 3.847 4.170 0.001 0.000 0.248 51 I C 1.516 177.417 176.117 -0.359 0.000 1.111 51 I CA 1.552 62.478 61.300 -0.622 0.000 1.382 51 I CB -0.345 37.132 38.000 -0.871 0.000 1.060 51 I HN 0.199 nan 8.210 nan 0.000 0.418 52 D N 0.585 120.885 120.400 -0.167 0.000 2.350 52 D HA -0.128 4.513 4.640 0.001 0.000 0.216 52 D C 1.750 178.017 176.300 -0.055 0.000 0.968 52 D CA 0.892 54.850 54.000 -0.070 0.000 0.894 52 D CB -0.048 40.725 40.800 -0.045 0.000 0.909 52 D HN 0.511 nan 8.370 nan 0.000 0.520 53 E N -0.268 119.890 120.200 -0.069 0.000 2.415 53 E HA 0.134 4.485 4.350 0.001 0.000 0.197 53 E C 0.463 177.045 176.600 -0.030 0.000 1.007 53 E CA -0.019 56.362 56.400 -0.031 0.000 0.890 53 E CB 0.768 30.467 29.700 -0.002 0.000 0.891 53 E HN 0.235 nan 8.360 nan 0.000 0.496 54 I N 1.156 121.678 120.570 -0.079 0.000 2.342 54 I HA 0.130 4.300 4.170 0.001 0.000 0.291 54 I C 1.224 177.350 176.117 0.015 0.000 1.010 54 I CA -0.541 60.726 61.300 -0.054 0.000 1.308 54 I CB 1.507 39.418 38.000 -0.149 0.000 1.400 54 I HN 0.004 nan 8.210 nan 0.000 0.488 55 A N 5.782 128.636 122.820 0.057 0.000 1.836 55 A HA -0.151 4.170 4.320 0.001 0.000 0.215 55 A C 1.570 179.226 177.584 0.121 0.000 1.214 55 A CA 1.453 53.538 52.037 0.079 0.000 0.636 55 A CB -0.374 18.672 19.000 0.077 0.000 0.847 55 A HN 0.802 nan 8.150 nan 0.000 0.451 56 E N -1.178 119.115 120.200 0.155 0.000 2.370 56 E HA 0.198 4.548 4.350 0.001 0.000 0.194 56 E C 0.730 177.461 176.600 0.218 0.000 1.057 56 E CA -0.458 56.052 56.400 0.182 0.000 1.011 56 E CB -0.124 29.671 29.700 0.157 0.000 1.132 56 E HN 0.590 nan 8.360 nan 0.000 0.450 57 F N 0.290 120.233 119.950 -0.012 0.000 2.027 57 F HA -0.296 4.232 4.527 0.001 0.000 0.297 57 F C 1.455 177.191 175.800 -0.106 0.000 1.129 57 F CA 1.943 59.807 58.000 -0.226 0.000 1.195 57 F CB -0.111 38.546 39.000 -0.571 0.000 0.960 57 F HN 0.177 nan 8.300 nan 0.000 0.485 58 W N 0.803 122.286 121.300 0.305 0.000 2.388 58 W HA -0.118 4.543 4.660 0.001 0.000 0.294 58 W C 2.642 179.217 176.519 0.094 0.000 1.212 58 W CA 1.278 58.736 57.345 0.189 0.000 1.271 58 W CB -0.517 29.081 29.460 0.230 0.000 1.126 58 W HN -0.037 nan 8.180 nan 0.000 0.535 59 K N 0.674 121.273 120.400 0.332 0.000 2.020 59 K HA -0.248 4.072 4.320 0.001 0.000 0.212 59 K C 1.688 178.383 176.600 0.159 0.000 1.050 59 K CA 1.921 58.352 56.287 0.241 0.000 0.929 59 K CB -0.481 32.145 32.500 0.211 0.000 0.714 59 K HN 0.033 nan 8.250 nan 0.000 0.443 60 I N 1.380 122.016 120.570 0.110 0.000 2.226 60 I HA -0.216 3.954 4.170 0.001 0.000 0.245 60 I C 2.496 178.609 176.117 -0.007 0.000 1.100 60 I CA 0.941 62.263 61.300 0.038 0.000 1.374 60 I CB -1.068 36.960 38.000 0.047 0.000 1.057 60 I HN 0.042 nan 8.210 nan 0.000 0.413 61 V N 0.783 120.664 119.914 -0.055 0.000 2.427 61 V HA -0.204 3.916 4.120 0.001 0.000 0.248 61 V C 2.440 178.505 176.094 -0.048 0.000 1.051 61 V CA 1.351 63.600 62.300 -0.085 0.000 1.048 61 V CB -0.441 31.268 31.823 -0.189 0.000 0.666 61 V HN 0.323 nan 8.190 nan 0.000 0.456 62 L N -0.740 120.495 121.223 0.020 0.000 2.418 62 L HA 0.007 4.348 4.340 0.001 0.000 0.218 62 L C 2.373 179.374 176.870 0.219 0.000 1.125 62 L CA 0.673 55.492 54.840 -0.034 0.000 0.835 62 L CB -0.278 41.717 42.059 -0.106 0.000 0.953 62 L HN 0.229 nan 8.230 nan 0.000 0.454 63 S N -0.626 115.176 115.700 0.171 0.000 2.425 63 S HA -0.150 4.321 4.470 0.001 0.000 0.225 63 S C 1.846 176.491 174.600 0.074 0.000 1.024 63 S CA 0.671 58.946 58.200 0.125 0.000 0.951 63 S CB 0.027 63.250 63.200 0.038 0.000 0.796 63 S HN 0.329 nan 8.310 nan 0.000 0.498 64 Q N 1.545 121.374 119.800 0.048 0.000 2.172 64 Q HA -0.019 4.322 4.340 0.001 0.000 0.200 64 Q C 0.706 176.739 176.000 0.055 0.000 0.964 64 Q CA 0.956 56.785 55.803 0.043 0.000 0.855 64 Q CB -0.363 28.409 28.738 0.056 0.000 0.918 64 Q HN 0.543 nan 8.270 nan 0.000 0.444 65 H N 0.874 119.879 119.070 -0.109 0.000 3.004 65 H HA -0.002 4.555 4.556 0.001 0.000 0.316 65 H C 1.332 176.676 175.328 0.026 0.000 1.014 65 H CA 0.532 56.461 56.048 -0.198 0.000 1.454 65 H CB 1.127 30.664 29.762 -0.374 0.000 1.472 65 H HN 0.162 nan 8.280 nan 0.000 0.571 66 V N 2.741 122.463 119.914 -0.320 0.000 2.255 66 V HA -0.195 3.926 4.120 0.001 0.000 0.247 66 V C 2.226 178.354 176.094 0.057 0.000 1.051 66 V CA 1.937 64.174 62.300 -0.106 0.000 1.018 66 V CB -0.980 30.765 31.823 -0.131 0.000 0.641 66 V HN 0.583 nan 8.190 nan 0.000 0.445 67 S N -0.784 115.016 115.700 0.166 0.000 2.470 67 S HA 0.089 4.559 4.470 0.001 0.000 0.222 67 S C 1.601 176.451 174.600 0.418 0.000 1.024 67 S CA 0.661 59.041 58.200 0.300 0.000 0.931 67 S CB -0.504 62.922 63.200 0.378 0.000 0.791 67 S HN 0.652 nan 8.310 nan 0.000 0.513 68 F N 3.045 123.244 119.950 0.415 0.000 2.126 68 F HA -0.045 4.482 4.527 0.001 0.000 0.299 68 F C 2.177 178.082 175.800 0.175 0.000 1.096 68 F CA 1.397 59.473 58.000 0.126 0.000 1.255 68 F CB -0.816 38.077 39.000 -0.179 0.000 0.997 68 F HN 0.235 nan 8.300 nan 0.000 0.479 69 A N 0.429 123.306 122.820 0.095 0.000 2.024 69 A HA -0.224 4.096 4.320 0.001 0.000 0.220 69 A C 1.921 179.471 177.584 -0.056 0.000 1.164 69 A CA 1.845 53.938 52.037 0.093 0.000 0.643 69 A CB -0.895 18.333 19.000 0.380 0.000 0.806 69 A HN 0.544 nan 8.150 nan 0.000 0.451 70 N N -1.164 117.490 118.700 -0.077 0.000 2.309 70 N HA -0.114 4.626 4.740 0.001 0.000 0.182 70 N C 1.231 176.566 175.510 -0.291 0.000 1.018 70 N CA 1.346 54.283 53.050 -0.187 0.000 0.876 70 N CB -0.539 37.787 38.487 -0.268 0.000 0.972 70 N HN 0.680 nan 8.380 nan 0.000 0.434 71 Y N 0.932 121.093 120.300 -0.231 0.000 2.337 71 Y HA 0.137 4.687 4.550 0.001 0.000 0.293 71 Y C 1.397 177.186 175.900 -0.185 0.000 1.123 71 Y CA 0.196 58.173 58.100 -0.205 0.000 1.201 71 Y CB -0.043 38.295 38.460 -0.202 0.000 1.011 71 Y HN 0.019 nan 8.280 nan 0.000 0.545 72 I N -2.139 118.315 120.570 -0.194 0.000 3.076 72 I HA 0.502 4.672 4.170 0.001 0.000 0.313 72 I C -0.062 175.940 176.117 -0.192 0.000 1.053 72 I CA -1.385 59.789 61.300 -0.209 0.000 1.048 72 I CB 1.448 39.152 38.000 -0.493 0.000 1.264 72 I HN -0.303 nan 8.210 nan 0.000 0.498 73 R N 1.255 121.677 120.500 -0.130 0.000 2.500 73 R HA 0.474 4.814 4.340 0.001 0.000 0.275 73 R C 0.987 177.269 176.300 -0.031 0.000 1.051 73 R CA 0.035 56.107 56.100 -0.048 0.000 1.088 73 R CB 1.486 31.793 30.300 0.011 0.000 1.063 73 R HN 0.888 nan 8.270 nan 0.000 0.511 74 A N 1.149 124.032 122.820 0.106 0.000 1.972 74 A HA -0.168 4.152 4.320 0.001 0.000 0.219 74 A C 1.852 179.605 177.584 0.283 0.000 1.169 74 A CA 1.960 54.165 52.037 0.279 0.000 0.635 74 A CB -0.429 18.693 19.000 0.203 0.000 0.810 74 A HN 0.785 nan 8.150 nan 0.000 0.446 75 S N -0.077 115.751 115.700 0.214 0.000 2.522 75 S HA -0.078 4.392 4.470 0.001 0.000 0.227 75 S C 0.984 175.773 174.600 0.314 0.000 0.986 75 S CA 0.919 59.280 58.200 0.268 0.000 0.929 75 S CB -0.260 63.150 63.200 0.350 0.000 0.769 75 S HN 0.514 nan 8.310 nan 0.000 0.529 76 D N 1.226 121.764 120.400 0.231 0.000 2.264 76 D HA 0.057 4.698 4.640 0.001 0.000 0.208 76 D C 1.220 177.516 176.300 -0.007 0.000 0.966 76 D CA 0.587 54.675 54.000 0.147 0.000 0.864 76 D CB -0.412 40.309 40.800 -0.130 0.000 0.933 76 D HN 0.453 nan 8.370 nan 0.000 0.499 77 F N 1.894 121.871 119.950 0.045 0.000 2.171 77 F HA -0.180 4.348 4.527 0.001 0.000 0.300 77 F C 2.387 178.164 175.800 -0.039 0.000 1.090 77 F CA 1.018 59.037 58.000 0.033 0.000 1.293 77 F CB -0.110 38.912 39.000 0.036 0.000 1.013 77 F HN -0.003 nan 8.300 nan 0.000 0.486 78 K N -0.292 120.081 120.400 -0.045 0.000 2.147 78 K HA -0.220 4.100 4.320 0.001 0.000 0.205 78 K C 1.452 177.892 176.600 -0.267 0.000 1.049 78 K CA 1.899 58.043 56.287 -0.237 0.000 0.936 78 K CB -0.804 31.424 32.500 -0.454 0.000 0.722 78 K HN 0.273 nan 8.250 nan 0.000 0.446 79 Y N 1.164 121.468 120.300 0.006 0.000 2.347 79 Y HA 0.172 4.722 4.550 0.001 0.000 0.294 79 Y C 2.105 178.100 175.900 0.159 0.000 1.117 79 Y CA 0.116 58.157 58.100 -0.097 0.000 1.184 79 Y CB -0.176 37.960 38.460 -0.539 0.000 1.047 79 Y HN -0.091 nan 8.280 nan 0.000 0.546 80 I N -0.032 120.702 120.570 0.274 0.000 2.676 80 I HA -0.186 3.984 4.170 0.001 0.000 0.259 80 I C 1.299 177.624 176.117 0.346 0.000 1.194 80 I CA 0.917 62.424 61.300 0.345 0.000 1.473 80 I CB -0.231 37.933 38.000 0.274 0.000 1.096 80 I HN 0.115 nan 8.210 nan 0.000 0.443 81 D N 0.696 121.282 120.400 0.310 0.000 2.265 81 D HA -0.155 4.485 4.640 0.001 0.000 0.208 81 D C 2.237 178.711 176.300 0.290 0.000 0.977 81 D CA 1.786 55.951 54.000 0.275 0.000 0.871 81 D CB -0.088 40.836 40.800 0.206 0.000 0.925 81 D HN 0.386 nan 8.370 nan 0.000 0.485 82 T N -1.996 112.777 114.554 0.365 0.000 3.100 82 T HA 0.100 4.450 4.350 0.001 0.000 0.253 82 T C 1.122 176.055 174.700 0.387 0.000 1.118 82 T CA -0.269 62.081 62.100 0.416 0.000 1.058 82 T CB -0.222 68.974 68.868 0.548 0.000 0.953 82 T HN 0.011 nan 8.240 nan 0.000 0.515 83 I N 4.094 124.849 120.570 0.309 0.000 2.664 83 I HA 0.041 4.211 4.170 0.001 0.000 0.284 83 I C 1.073 177.346 176.117 0.259 0.000 1.154 83 I CA 0.154 61.529 61.300 0.126 0.000 1.402 83 I CB 0.483 38.500 38.000 0.030 0.000 1.395 83 I HN 0.431 nan 8.210 nan 0.000 0.545 84 D N 6.063 126.624 120.400 0.268 0.000 2.433 84 D HA 0.063 4.704 4.640 0.001 0.000 0.211 84 D C 0.367 176.900 176.300 0.388 0.000 1.114 84 D CA -0.092 54.128 54.000 0.367 0.000 0.837 84 D CB 0.942 41.933 40.800 0.318 0.000 0.984 84 D HN 0.393 nan 8.370 nan 0.000 0.505 85 K N 0.783 121.262 120.400 0.131 0.000 2.535 85 K HA 0.486 4.807 4.320 0.001 0.000 0.251 85 K C -1.828 174.442 176.600 -0.550 0.000 0.942 85 K CA -0.597 55.650 56.287 -0.067 0.000 0.798 85 K CB 2.363 34.879 32.500 0.026 0.000 1.267 85 K HN -0.070 nan 8.250 nan 0.000 0.434 86 I N 3.075 123.065 120.570 -0.966 0.000 2.498 86 I HA 0.395 4.566 4.170 0.001 0.000 0.290 86 I C -0.656 175.119 176.117 -0.570 0.000 1.032 86 I CA -0.906 59.767 61.300 -1.046 0.000 1.073 86 I CB 2.026 39.090 38.000 -1.561 0.000 1.251 86 I HN 0.251 nan 8.210 nan 0.000 0.426 87 K N 5.584 125.608 120.400 -0.627 0.000 2.613 87 K HA 0.497 4.818 4.320 0.001 0.000 0.248 87 K C -1.515 174.590 176.600 -0.825 0.000 0.959 87 K CA -0.481 55.470 56.287 -0.560 0.000 0.855 87 K CB 2.298 34.611 32.500 -0.312 0.000 1.143 87 K HN 0.346 nan 8.250 nan 0.000 0.437 88 V N 3.338 122.431 119.914 -1.368 0.000 2.472 88 V HA 0.421 4.541 4.120 0.001 0.000 0.290 88 V C -0.111 175.443 176.094 -0.899 0.000 1.037 88 V CA -0.580 61.012 62.300 -1.180 0.000 0.908 88 V CB 1.634 32.585 31.823 -1.454 0.000 0.985 88 V HN 0.644 nan 8.190 nan 0.000 0.454 89 E N 3.398 123.201 120.200 -0.661 0.000 2.272 89 E HA 0.347 4.697 4.350 0.001 0.000 0.269 89 E C -1.480 174.948 176.600 -0.286 0.000 0.877 89 E CA -0.552 55.668 56.400 -0.300 0.000 0.755 89 E CB 2.152 31.753 29.700 -0.166 0.000 1.192 89 E HN 0.598 nan 8.360 nan 0.000 0.422 90 W N 4.810 126.110 121.300 0.001 0.000 2.335 90 W HA 0.223 4.883 4.660 0.000 0.000 0.307 90 W C 0.791 177.304 176.519 -0.010 0.000 1.117 90 W CA -0.470 56.901 57.345 0.042 0.000 1.228 90 W CB 0.956 30.456 29.460 0.066 0.000 1.240 90 W HN 0.590 nan 8.180 nan 0.000 0.468 91 L N 3.356 124.612 121.223 0.055 0.000 2.291 91 L HA -0.112 4.228 4.340 0.001 0.000 0.214 91 L C 2.411 179.299 176.870 0.029 0.000 1.120 91 L CA 0.754 55.481 54.840 -0.188 0.000 0.799 91 L CB -0.764 40.822 42.059 -0.790 0.000 0.925 91 L HN 0.512 nan 8.230 nan 0.000 0.446 92 A N 0.386 123.319 122.820 0.187 0.000 2.076 92 A HA -0.143 4.177 4.320 0.001 0.000 0.220 92 A C 2.233 179.928 177.584 0.186 0.000 1.160 92 A CA 1.219 53.398 52.037 0.236 0.000 0.653 92 A CB -0.540 18.595 19.000 0.225 0.000 0.801 92 A HN 0.408 nan 8.150 nan 0.000 0.455 93 L N -0.939 120.384 121.223 0.166 0.000 2.291 93 L HA -0.091 4.250 4.340 0.001 0.000 0.214 93 L C 2.345 179.286 176.870 0.118 0.000 1.120 93 L CA 0.735 55.654 54.840 0.131 0.000 0.799 93 L CB -0.303 41.835 42.059 0.130 0.000 0.925 93 L HN 0.293 nan 8.230 nan 0.000 0.446 94 E N -0.622 119.655 120.200 0.129 0.000 2.158 94 E HA 0.035 4.385 4.350 0.001 0.000 0.191 94 E C 0.694 177.400 176.600 0.177 0.000 0.982 94 E CA 0.354 56.836 56.400 0.137 0.000 0.823 94 E CB 0.396 30.168 29.700 0.121 0.000 0.766 94 E HN 0.217 nan 8.360 nan 0.000 0.468 95 S N 0.011 115.854 115.700 0.239 0.000 2.558 95 S HA 0.148 4.618 4.470 0.001 0.000 0.277 95 S C -0.984 173.721 174.600 0.175 0.000 1.143 95 S CA -0.882 57.432 58.200 0.190 0.000 0.865 95 S CB 1.069 64.374 63.200 0.174 0.000 1.102 95 S HN 0.092 nan 8.310 nan 0.000 0.454 99 D N 1.100 121.671 120.400 0.285 0.000 2.423 99 D HA 0.021 4.661 4.640 0.001 0.000 0.238 99 D C 1.187 177.641 176.300 0.257 0.000 1.142 99 D CA 1.072 55.208 54.000 0.226 0.000 0.884 99 D CB 1.523 42.447 40.800 0.206 0.000 1.199 99 D HN 0.794 nan 8.370 nan 0.000 0.438 100 T N 1.246 115.930 114.554 0.217 0.000 3.051 100 T HA -0.083 4.267 4.350 0.001 0.000 0.269 100 T C 1.576 176.466 174.700 0.315 0.000 1.127 100 T CA 0.752 62.989 62.100 0.228 0.000 1.107 100 T CB 0.001 68.958 68.868 0.148 0.000 0.898 100 T HN 0.394 nan 8.240 nan 0.000 0.517 101 R N 1.036 121.725 120.500 0.315 0.000 2.297 101 R HA 0.169 4.509 4.340 0.001 0.000 0.197 101 R C -0.424 176.180 176.300 0.506 0.000 0.943 101 R CA 0.004 56.342 56.100 0.396 0.000 1.038 101 R CB 0.074 30.555 30.300 0.303 0.000 0.957 101 R HN 0.415 nan 8.270 nan 0.000 0.484 102 D N 1.057 121.692 120.400 0.391 0.000 2.304 102 D HA 0.195 4.835 4.640 0.001 0.000 0.250 102 D C -0.285 176.138 176.300 0.205 0.000 1.107 102 D CA 0.294 54.438 54.000 0.240 0.000 0.885 102 D CB 0.708 41.600 40.800 0.154 0.000 1.192 102 D HN -0.020 nan 8.370 nan 0.000 0.436 103 F N -1.564 118.314 119.950 -0.120 0.000 2.654 103 F HA 0.541 5.068 4.527 0.001 0.000 0.308 103 F C -0.666 174.995 175.800 -0.232 0.000 1.108 103 F CA -1.246 56.540 58.000 -0.356 0.000 0.957 103 F CB 0.890 39.441 39.000 -0.750 0.000 1.309 103 F HN 0.161 nan 8.300 nan 0.000 0.446 104 S N 1.844 117.421 115.700 -0.205 0.000 2.549 104 S HA 0.852 5.322 4.470 0.001 0.000 0.297 104 S C -0.898 173.615 174.600 -0.144 0.000 1.115 104 S CA -0.687 57.400 58.200 -0.187 0.000 1.059 104 S CB 1.525 64.603 63.200 -0.204 0.000 1.046 104 S HN 0.700 nan 8.310 nan 0.000 0.506 105 I N 1.995 122.507 120.570 -0.096 0.000 2.389 105 I HA 0.334 4.505 4.170 0.001 0.000 0.288 105 I C -0.419 175.519 176.117 -0.298 0.000 0.999 105 I CA -0.530 60.604 61.300 -0.275 0.000 1.129 105 I CB 2.069 39.937 38.000 -0.221 0.000 1.288 105 I HN 0.569 nan 8.210 nan 0.000 0.444 106 T N 6.085 120.362 114.554 -0.462 0.000 2.771 106 T HA 0.580 4.931 4.350 0.001 0.000 0.281 106 T C -0.632 173.763 174.700 -0.508 0.000 0.982 106 T CA -0.246 61.674 62.100 -0.299 0.000 0.978 106 T CB 0.610 69.351 68.868 -0.212 0.000 0.930 106 T HN 0.141 nan 8.240 nan 0.000 0.447 107 F N 2.212 122.074 119.950 -0.146 0.000 2.495 107 F HA 0.362 4.889 4.527 0.001 0.000 0.327 107 F C 0.601 176.275 175.800 -0.210 0.000 1.103 107 F CA -0.991 56.835 58.000 -0.290 0.000 0.949 107 F CB 1.382 40.179 39.000 -0.337 0.000 1.142 107 F HN 0.498 nan 8.300 nan 0.000 0.457 108 H N 4.100 123.069 119.070 -0.168 0.000 2.511 108 H HA 0.379 4.935 4.556 0.001 0.000 0.328 108 H C -1.611 173.629 175.328 -0.146 0.000 1.044 108 H CA -0.680 55.324 56.048 -0.074 0.000 1.212 108 H CB 0.951 30.706 29.762 -0.011 0.000 1.428 108 H HN 0.485 nan 8.280 nan 0.000 0.483 109 F N 4.144 123.869 119.950 -0.375 0.000 2.388 109 F HA 0.102 4.629 4.527 0.001 0.000 0.358 109 F C 1.489 177.094 175.800 -0.326 0.000 1.122 109 F CA -0.627 57.291 58.000 -0.137 0.000 1.056 109 F CB 0.956 39.961 39.000 0.007 0.000 1.155 109 F HN 0.713 nan 8.300 nan 0.000 0.461 110 H N 2.886 122.007 119.070 0.084 0.000 2.387 110 H HA 0.135 4.691 4.556 0.001 0.000 0.299 110 H C 1.179 176.551 175.328 0.075 0.000 1.099 110 H CA 1.297 57.424 56.048 0.131 0.000 1.315 110 H CB -0.196 29.693 29.762 0.212 0.000 1.380 110 H HN 0.827 nan 8.280 nan 0.000 0.513 111 G N -0.892 107.991 108.800 0.138 0.000 2.712 111 G HA2 -0.176 3.784 3.960 0.001 0.000 0.683 111 G HA3 -0.176 3.784 3.960 0.001 0.000 0.683 111 G C -0.817 174.212 174.900 0.215 0.000 1.320 111 G CA -0.222 44.893 45.100 0.025 0.000 0.847 111 G HN 0.363 nan 8.290 nan 0.000 0.553 112 I N 0.674 121.402 120.570 0.262 0.000 2.410 112 I HA 0.293 4.463 4.170 0.001 0.000 0.286 112 I C 0.557 176.750 176.117 0.127 0.000 1.009 112 I CA -0.592 60.847 61.300 0.232 0.000 1.111 112 I CB 1.809 39.991 38.000 0.303 0.000 1.262 112 I HN 0.672 nan 8.210 nan 0.000 0.443 113 E N 4.423 124.671 120.200 0.080 0.000 2.465 113 E HA 0.135 4.485 4.350 0.001 0.000 0.260 113 E C 1.155 177.786 176.600 0.051 0.000 0.980 113 E CA 1.112 57.536 56.400 0.039 0.000 0.927 113 E CB 0.483 30.206 29.700 0.037 0.000 0.934 113 E HN 0.907 nan 8.360 nan 0.000 0.459 114 G N 3.837 112.654 108.800 0.029 0.000 2.168 114 G HA2 -0.332 3.628 3.960 0.001 0.000 0.263 114 G HA3 -0.332 3.628 3.960 0.001 0.000 0.263 114 G C 0.526 175.456 174.900 0.050 0.000 0.977 114 G CA 0.775 45.895 45.100 0.032 0.000 0.659 114 G HN 0.727 nan 8.290 nan 0.000 0.533 115 D N -2.056 118.390 120.400 0.077 0.000 2.618 115 D HA 0.300 4.941 4.640 0.001 0.000 0.278 115 D C 0.047 176.423 176.300 0.127 0.000 1.203 115 D CA 0.189 54.255 54.000 0.110 0.000 1.073 115 D CB 0.287 41.194 40.800 0.178 0.000 1.632 115 D HN 0.288 nan 8.370 nan 0.000 0.473 116 F N 2.087 122.011 119.950 -0.043 0.000 2.539 116 F HA 0.449 4.976 4.527 0.001 0.000 0.328 116 F C -0.531 175.204 175.800 -0.107 0.000 1.148 116 F CA -1.063 56.857 58.000 -0.132 0.000 0.940 116 F CB 1.241 40.207 39.000 -0.057 0.000 1.194 116 F HN -0.333 nan 8.300 nan 0.000 0.438 117 K N 4.365 124.399 120.400 -0.609 0.000 2.401 117 K HA 0.038 4.358 4.320 0.001 0.000 0.278 117 K C 0.233 176.404 176.600 -0.714 0.000 1.018 117 K CA -0.217 55.756 56.287 -0.523 0.000 0.981 117 K CB 0.609 32.885 32.500 -0.373 0.000 0.933 117 K HN 0.705 nan 8.250 nan 0.000 0.477 118 E N 4.438 124.383 120.200 -0.426 0.000 2.415 118 E HA -0.081 4.270 4.350 0.001 0.000 0.260 118 E C -1.013 175.411 176.600 -0.294 0.000 1.016 118 E CA 0.570 56.759 56.400 -0.351 0.000 0.924 118 E CB 0.485 30.048 29.700 -0.228 0.000 0.961 118 E HN 0.623 nan 8.360 nan 0.000 0.459 119 Q N 2.905 122.518 119.800 -0.312 0.000 2.527 119 Q HA 0.294 4.635 4.340 0.001 0.000 0.280 119 Q C -1.353 174.608 176.000 -0.064 0.000 0.977 119 Q CA -0.957 54.746 55.803 -0.166 0.000 0.837 119 Q CB 1.012 29.625 28.738 -0.208 0.000 1.454 119 Q HN 0.438 nan 8.270 nan 0.000 0.387 120 Q N 1.382 121.222 119.800 0.067 0.000 2.322 120 Q HA 0.627 4.967 4.340 0.001 0.000 0.265 120 Q C -1.675 174.391 176.000 0.110 0.000 0.985 120 Q CA -0.649 55.244 55.803 0.150 0.000 0.849 120 Q CB 2.066 30.925 28.738 0.201 0.000 1.274 120 Q HN 0.556 nan 8.270 nan 0.000 0.449 121 V N 3.063 123.078 119.914 0.169 0.000 2.638 121 V HA 0.481 4.601 4.120 0.001 0.000 0.306 121 V C -0.619 175.610 176.094 0.225 0.000 1.052 121 V CA -0.712 61.676 62.300 0.148 0.000 0.885 121 V CB 2.154 34.001 31.823 0.041 0.000 0.999 121 V HN 0.836 nan 8.190 nan 0.000 0.424 122 T N 4.680 119.307 114.554 0.123 0.000 2.786 122 T HA 0.453 4.803 4.350 0.001 0.000 0.283 122 T C -0.443 174.277 174.700 0.033 0.000 0.992 122 T CA -0.545 61.594 62.100 0.065 0.000 0.954 122 T CB 1.224 70.078 68.868 -0.023 0.000 0.934 122 T HN 0.614 nan 8.240 nan 0.000 0.440 123 K N 2.654 123.066 120.400 0.019 0.000 2.221 123 K HA 0.674 4.994 4.320 0.001 0.000 0.258 123 K C -1.143 175.245 176.600 -0.353 0.000 0.944 123 K CA -0.677 55.486 56.287 -0.207 0.000 0.823 123 K CB 1.184 33.489 32.500 -0.326 0.000 1.113 123 K HN 0.326 nan 8.250 nan 0.000 0.431 124 V N 5.187 124.784 119.914 -0.528 0.000 2.417 124 V HA 0.459 4.579 4.120 0.001 0.000 0.291 124 V C -0.962 174.688 176.094 -0.739 0.000 1.024 124 V CA -0.672 61.338 62.300 -0.483 0.000 0.861 124 V CB 0.854 32.495 31.823 -0.302 0.000 0.985 124 V HN 0.594 nan 8.190 nan 0.000 0.436 125 F N 3.831 123.468 119.950 -0.521 0.000 2.482 125 F HA 0.700 5.227 4.527 0.001 0.000 0.331 125 F C 0.215 175.795 175.800 -0.367 0.000 1.115 125 F CA -0.450 57.256 58.000 -0.490 0.000 0.955 125 F CB 1.957 40.435 39.000 -0.871 0.000 1.136 125 F HN 0.560 nan 8.300 nan 0.000 0.452 126 Q N 2.637 122.453 119.800 0.027 0.000 2.418 126 Q HA 0.548 4.888 4.340 0.001 0.000 0.282 126 Q C -1.611 174.474 176.000 0.142 0.000 1.044 126 Q CA -1.115 54.745 55.803 0.094 0.000 0.813 126 Q CB 2.470 31.287 28.738 0.132 0.000 1.428 126 Q HN 0.393 nan 8.270 nan 0.000 0.402 127 I N 1.965 122.635 120.570 0.166 0.000 2.588 127 I HA 0.221 4.391 4.170 0.001 0.000 0.283 127 I C 0.064 176.249 176.117 0.112 0.000 1.119 127 I CA 0.230 61.621 61.300 0.152 0.000 1.419 127 I CB 0.273 38.368 38.000 0.158 0.000 1.394 127 I HN 0.638 nan 8.210 nan 0.000 0.562 128 K N 5.934 126.390 120.400 0.093 0.000 2.318 128 K HA 0.560 4.880 4.320 0.001 0.000 0.249 128 K C -0.514 176.124 176.600 0.063 0.000 0.942 128 K CA -0.911 55.414 56.287 0.062 0.000 0.808 128 K CB 2.892 35.415 32.500 0.038 0.000 1.189 128 K HN 0.422 nan 8.250 nan 0.000 0.428 137 G N 0.913 109.765 108.800 0.086 0.000 2.746 137 G HA2 0.053 4.013 3.960 0.001 0.000 0.685 137 G HA3 0.053 4.013 3.960 0.001 0.000 0.685 137 G C -0.488 174.482 174.900 0.117 0.000 1.350 137 G CA -0.400 44.758 45.100 0.095 0.000 0.837 137 G HN 0.774 nan 8.290 nan 0.000 0.564 138 I N -2.143 118.503 120.570 0.127 0.000 2.785 138 I HA 0.844 5.015 4.170 0.001 0.000 0.302 138 I C -0.077 176.158 176.117 0.196 0.000 1.069 138 I CA -1.587 59.812 61.300 0.163 0.000 1.045 138 I CB 1.970 40.065 38.000 0.159 0.000 1.236 138 I HN 0.653 nan 8.210 nan 0.000 0.429 139 L N 4.231 125.614 121.223 0.266 0.000 2.410 139 L HA 0.461 4.801 4.340 0.001 0.000 0.273 139 L C 0.402 177.510 176.870 0.397 0.000 1.152 139 L CA 1.041 56.084 54.840 0.337 0.000 0.855 139 L CB 0.815 43.106 42.059 0.387 0.000 1.129 139 L HN 0.992 nan 8.230 nan 0.000 0.463 140 T N 0.675 115.401 114.554 0.286 0.000 2.887 140 T HA 0.814 5.164 4.350 0.001 0.000 0.292 140 T C -0.411 174.341 174.700 0.086 0.000 1.087 140 T CA -0.721 61.437 62.100 0.097 0.000 1.009 140 T CB 1.747 70.594 68.868 -0.034 0.000 1.203 140 T HN 0.560 nan 8.240 nan 0.000 0.518 141 S N -0.835 114.773 115.700 -0.153 0.000 2.705 141 S HA 0.604 5.074 4.470 0.001 0.000 0.280 141 S C -1.686 172.737 174.600 -0.295 0.000 1.174 141 S CA -0.785 57.228 58.200 -0.312 0.000 0.823 141 S CB 1.672 64.567 63.200 -0.508 0.000 1.162 141 S HN 0.830 nan 8.310 nan 0.000 0.487 142 E N 1.105 121.126 120.200 -0.298 0.000 2.263 142 E HA 0.480 4.830 4.350 0.001 0.000 0.264 142 E C -2.706 173.777 176.600 -0.195 0.000 0.923 142 E CA -2.418 53.855 56.400 -0.212 0.000 0.802 142 E CB 1.283 30.888 29.700 -0.159 0.000 1.228 142 E HN 0.308 nan 8.360 nan 0.000 0.417 143 P HA 0.015 nan 4.420 nan 0.000 0.268 143 P C -1.062 176.208 177.300 -0.050 0.000 1.204 143 P CA -0.098 62.966 63.100 -0.061 0.000 0.768 143 P CB 0.595 32.283 31.700 -0.019 0.000 0.842 144 V N 4.931 124.841 119.914 -0.007 0.000 2.604 144 V HA 0.527 4.648 4.120 0.001 0.000 0.305 144 V C -2.503 173.614 176.094 0.038 0.000 1.043 144 V CA -2.764 59.539 62.300 0.005 0.000 0.888 144 V CB 1.851 33.678 31.823 0.007 0.000 0.995 144 V HN 0.407 nan 8.190 nan 0.000 0.429 145 P HA 0.399 nan 4.420 nan 0.000 0.271 145 P C -0.876 176.405 177.300 -0.032 0.000 1.226 145 P CA 0.310 63.417 63.100 0.011 0.000 0.765 145 P CB 0.491 32.185 31.700 -0.009 0.000 0.835 146 I N 0.852 121.414 120.570 -0.012 0.000 2.619 146 I HA 0.270 4.440 4.170 0.001 0.000 0.292 146 I C -0.431 175.698 176.117 0.020 0.000 1.100 146 I CA -0.978 60.251 61.300 -0.118 0.000 1.043 146 I CB 2.098 39.858 38.000 -0.401 0.000 1.239 146 I HN 0.176 nan 8.210 nan 0.000 0.420 147 E N 6.270 126.425 120.200 -0.075 0.000 2.180 147 E HA 0.112 4.462 4.350 0.001 0.000 0.283 147 E C -1.406 175.159 176.600 -0.059 0.000 1.061 147 E CA -0.526 55.853 56.400 -0.035 0.000 0.861 147 E CB 0.623 30.254 29.700 -0.116 0.000 1.056 147 E HN 0.386 nan 8.360 nan 0.000 0.407 148 W N 4.721 125.810 121.300 -0.352 0.000 2.137 148 W HA 0.161 4.821 4.660 0.001 0.000 0.344 148 W C -1.827 174.372 176.519 -0.533 0.000 1.286 148 W CA -1.817 55.145 57.345 -0.638 0.000 1.240 148 W CB -0.419 28.773 29.460 -0.447 0.000 1.141 148 W HN 0.455 nan 8.180 nan 0.000 0.579 149 P HA -0.017 nan 4.420 nan 0.000 0.268 149 P C 0.686 177.865 177.300 -0.201 0.000 1.205 149 P CA 0.110 62.908 63.100 -0.504 0.000 0.771 149 P CB 0.636 31.545 31.700 -1.319 0.000 0.858 150 Q N 1.200 120.956 119.800 -0.074 0.000 2.133 150 Q HA -0.180 4.160 4.340 0.001 0.000 0.208 150 Q C 1.772 177.802 176.000 0.050 0.000 0.991 150 Q CA 2.216 58.019 55.803 -0.001 0.000 0.867 150 Q CB -0.448 28.300 28.738 0.017 0.000 0.911 150 Q HN 0.513 nan 8.270 nan 0.000 0.417 151 S N 0.028 115.767 115.700 0.064 0.000 2.419 151 S HA -0.148 4.323 4.470 0.001 0.000 0.235 151 S C 1.189 175.991 174.600 0.338 0.000 1.019 151 S CA 0.937 59.243 58.200 0.177 0.000 0.982 151 S CB -0.206 63.131 63.200 0.228 0.000 0.789 151 S HN 0.365 nan 8.310 nan 0.000 0.490 152 Y N 1.796 122.110 120.300 0.024 0.000 2.461 152 Y HA 0.181 4.731 4.550 0.001 0.000 0.277 152 Y C 1.432 177.375 175.900 0.072 0.000 1.182 152 Y CA -1.370 56.779 58.100 0.081 0.000 1.276 152 Y CB -0.749 37.775 38.460 0.108 0.000 1.087 152 Y HN 0.120 nan 8.280 nan 0.000 0.519 153 D N -0.259 120.239 120.400 0.162 0.000 2.149 153 D HA -0.201 4.439 4.640 0.001 0.000 0.194 153 D C 2.205 178.518 176.300 0.022 0.000 1.001 153 D CA 2.021 56.053 54.000 0.052 0.000 0.849 153 D CB -0.212 40.607 40.800 0.032 0.000 0.939 153 D HN 0.352 nan 8.370 nan 0.000 0.449 154 S N -0.099 115.629 115.700 0.047 0.000 2.522 154 S HA -0.062 4.409 4.470 0.001 0.000 0.227 154 S C 1.793 176.400 174.600 0.012 0.000 0.986 154 S CA 0.299 58.514 58.200 0.024 0.000 0.929 154 S CB -0.468 62.752 63.200 0.034 0.000 0.769 154 S HN 0.533 nan 8.310 nan 0.000 0.529 155 I N -1.933 118.644 120.570 0.013 0.000 4.081 155 I HA 0.428 4.599 4.170 0.001 0.000 0.333 155 I C 0.039 176.122 176.117 -0.055 0.000 1.413 155 I CA -0.730 60.567 61.300 -0.004 0.000 1.110 155 I CB -0.508 37.468 38.000 -0.040 0.000 1.082 155 I HN 0.027 nan 8.210 nan 0.000 0.402 156 N N 4.014 122.623 118.700 -0.153 0.000 2.405 156 N HA 0.207 4.947 4.740 0.001 0.000 0.260 156 N C -1.361 173.893 175.510 -0.427 0.000 1.152 156 N CA -1.382 51.351 53.050 -0.528 0.000 0.948 156 N CB 1.043 39.270 38.487 -0.433 0.000 1.111 156 N HN 0.072 nan 8.380 nan 0.000 0.485 157 P HA -0.084 nan 4.420 nan 0.000 0.225 157 P C -0.210 177.009 177.300 -0.135 0.000 1.148 157 P CA 1.013 64.016 63.100 -0.162 0.000 0.779 157 P CB 0.356 31.964 31.700 -0.154 0.000 0.780 158 D N -1.192 119.037 120.400 -0.286 0.000 2.340 158 D HA 0.119 4.760 4.640 0.001 0.000 0.220 158 D C 1.754 177.962 176.300 -0.154 0.000 1.039 158 D CA 0.443 54.325 54.000 -0.198 0.000 0.866 158 D CB 0.132 40.786 40.800 -0.243 0.000 0.913 158 D HN 0.254 nan 8.370 nan 0.000 0.523 159 L N -0.459 120.669 121.223 -0.158 0.000 2.694 159 L HA 0.276 4.617 4.340 0.001 0.000 0.228 159 L C 0.632 177.462 176.870 -0.067 0.000 1.048 159 L CA -0.060 54.714 54.840 -0.110 0.000 0.887 159 L CB 0.721 42.707 42.059 -0.122 0.000 1.265 159 L HN -0.167 nan 8.230 nan 0.000 0.492 160 I N 1.837 122.374 120.570 -0.054 0.000 2.742 160 I HA -0.121 4.049 4.170 0.001 0.000 0.287 160 I C 1.263 177.368 176.117 -0.020 0.000 1.186 160 I CA 0.174 61.464 61.300 -0.018 0.000 1.417 160 I CB 0.493 38.508 38.000 0.025 0.000 1.377 160 I HN 0.189 nan 8.210 nan 0.000 0.556 161 K N 4.242 124.629 120.400 -0.022 0.000 2.021 161 K HA 0.002 4.322 4.320 0.001 0.000 0.205 161 K C 0.099 176.681 176.600 -0.029 0.000 1.047 161 K CA 1.177 57.448 56.287 -0.026 0.000 0.943 161 K CB 0.020 32.506 32.500 -0.023 0.000 0.725 161 K HN 0.570 nan 8.250 nan 0.000 0.439 162 D N 1.797 122.182 120.400 -0.024 0.000 2.467 162 D HA 0.112 4.753 4.640 0.001 0.000 0.220 162 D C 0.473 176.752 176.300 -0.035 0.000 1.103 162 D CA -0.002 53.980 54.000 -0.030 0.000 0.886 162 D CB 1.240 42.027 40.800 -0.022 0.000 1.025 162 D HN -0.013 nan 8.370 nan 0.000 0.514 163 K N 0.733 121.094 120.400 -0.067 0.000 2.400 163 K HA -0.006 4.314 4.320 0.001 0.000 0.194 163 K C 1.577 178.110 176.600 -0.112 0.000 1.033 163 K CA 0.361 56.582 56.287 -0.110 0.000 1.021 163 K CB 0.546 32.909 32.500 -0.229 0.000 0.808 163 K HN 0.280 nan 8.250 nan 0.000 0.505 164 R N -0.425 120.026 120.500 -0.081 0.000 2.365 164 R HA 0.166 4.507 4.340 0.001 0.000 0.223 164 R C 0.673 176.951 176.300 -0.037 0.000 0.899 164 R CA -0.121 55.940 56.100 -0.065 0.000 1.059 164 R CB 0.354 30.616 30.300 -0.064 0.000 1.086 164 R HN -0.171 nan 8.270 nan 0.000 0.522 165 S N 2.224 117.907 115.700 -0.029 0.000 2.548 165 S HA 0.175 4.645 4.470 0.001 0.000 0.277 165 S C -1.283 173.313 174.600 -0.007 0.000 1.315 165 S CA -1.807 56.383 58.200 -0.016 0.000 1.050 165 S CB 1.059 64.251 63.200 -0.013 0.000 0.918 165 S HN 0.055 nan 8.310 nan 0.000 0.497 166 P HA -0.217 nan 4.420 nan 0.000 0.218 166 P C 0.723 178.029 177.300 0.010 0.000 1.154 166 P CA 1.732 64.834 63.100 0.003 0.000 0.872 166 P CB 0.053 31.754 31.700 0.003 0.000 0.790 167 E N -0.694 119.512 120.200 0.011 0.000 2.112 167 E HA -0.012 4.338 4.350 0.001 0.000 0.190 167 E C 2.483 179.098 176.600 0.025 0.000 0.979 167 E CA 0.908 57.318 56.400 0.017 0.000 0.814 167 E CB -0.812 28.896 29.700 0.013 0.000 0.762 167 E HN 0.283 nan 8.360 nan 0.000 0.460 168 G N 1.886 110.698 108.800 0.020 0.000 2.422 168 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 168 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 168 G C 1.502 176.437 174.900 0.058 0.000 1.146 168 G CA 0.591 45.709 45.100 0.030 0.000 0.769 168 G HN 0.081 nan 8.290 nan 0.000 0.547 169 K N 0.583 121.006 120.400 0.038 0.000 2.097 169 K HA -0.108 4.212 4.320 0.001 0.000 0.206 169 K C 2.550 179.214 176.600 0.107 0.000 1.049 169 K CA 1.581 57.903 56.287 0.059 0.000 0.933 169 K CB -0.097 32.418 32.500 0.025 0.000 0.717 169 K HN 0.505 nan 8.250 nan 0.000 0.442 170 K N 0.574 121.016 120.400 0.071 0.000 2.116 170 K HA -0.058 4.262 4.320 0.001 0.000 0.203 170 K C 1.749 178.388 176.600 0.067 0.000 1.052 170 K CA 0.901 57.225 56.287 0.062 0.000 0.952 170 K CB 0.115 32.638 32.500 0.037 0.000 0.729 170 K HN -0.171 nan 8.250 nan 0.000 0.446 171 K N 0.619 121.061 120.400 0.070 0.000 2.026 171 K HA -0.185 4.135 4.320 0.001 0.000 0.208 171 K C 2.146 178.798 176.600 0.087 0.000 1.048 171 K CA 1.575 57.898 56.287 0.060 0.000 0.929 171 K CB -0.687 31.845 32.500 0.053 0.000 0.713 171 K HN 0.290 nan 8.250 nan 0.000 0.439 172 Y N 1.879 122.182 120.300 0.005 0.000 2.097 172 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 172 Y C 2.643 178.572 175.900 0.049 0.000 1.152 172 Y CA 1.944 60.053 58.100 0.016 0.000 1.136 172 Y CB -0.200 38.265 38.460 0.007 0.000 0.975 172 Y HN -0.026 nan 8.280 nan 0.000 0.498 173 R N -0.077 120.512 120.500 0.148 0.000 2.105 173 R HA -0.211 4.130 4.340 0.001 0.000 0.239 173 R C 2.389 178.690 176.300 0.001 0.000 1.135 173 R CA 2.013 58.153 56.100 0.068 0.000 0.967 173 R CB -0.210 30.154 30.300 0.107 0.000 0.861 173 R HN 0.526 nan 8.270 nan 0.000 0.442 174 Q N -0.777 119.026 119.800 0.006 0.000 2.084 174 Q HA -0.024 4.316 4.340 0.001 0.000 0.202 174 Q C 0.985 176.979 176.000 -0.010 0.000 0.978 174 Q CA 1.088 56.883 55.803 -0.012 0.000 0.844 174 Q CB -0.084 28.640 28.738 -0.023 0.000 0.898 174 Q HN 0.364 nan 8.270 nan 0.000 0.426 178 T N -1.010 113.681 114.554 0.228 0.000 2.828 178 T HA 0.190 4.540 4.350 0.001 0.000 0.290 178 T C 1.234 175.964 174.700 0.050 0.000 1.019 178 T CA -0.580 61.603 62.100 0.138 0.000 1.031 178 T CB 1.076 70.026 68.868 0.137 0.000 1.001 178 T HN 0.030 nan 8.240 nan 0.000 0.531 179 I N 0.308 120.738 120.570 -0.235 0.000 2.423 179 I HA -0.029 4.142 4.170 0.001 0.000 0.254 179 I C 1.529 177.394 176.117 -0.420 0.000 1.151 179 I CA 1.084 62.100 61.300 -0.473 0.000 1.421 179 I CB -0.765 36.887 38.000 -0.581 0.000 1.079 179 I HN 0.715 nan 8.210 nan 0.000 0.431 180 F N 0.017 119.808 119.950 -0.265 0.000 2.367 180 F HA 0.126 4.653 4.527 0.001 0.000 0.298 180 F C 2.517 178.237 175.800 -0.133 0.000 1.094 180 F CA 0.859 58.556 58.000 -0.505 0.000 1.409 180 F CB -1.496 36.403 39.000 -1.835 0.000 1.064 180 F HN 0.077 nan 8.300 nan 0.000 0.528 181 G N -0.716 108.170 108.800 0.143 0.000 2.422 181 G HA2 -0.313 3.648 3.960 0.001 0.000 0.218 181 G HA3 -0.313 3.648 3.960 0.001 0.000 0.218 181 G C 1.456 176.512 174.900 0.260 0.000 1.146 181 G CA 0.529 45.852 45.100 0.372 0.000 0.769 181 G HN 0.510 nan 8.290 nan 0.000 0.547 182 W N 1.096 122.181 121.300 -0.359 0.000 2.374 182 W HA 0.051 4.711 4.660 0.001 0.000 0.288 182 W C 1.758 178.099 176.519 -0.297 0.000 1.218 182 W CA 0.762 57.703 57.345 -0.673 0.000 1.245 182 W CB -0.321 28.217 29.460 -1.537 0.000 1.126 182 W HN 0.142 nan 8.180 nan 0.000 0.545 183 F N 0.039 119.881 119.950 -0.181 0.000 2.451 183 F HA -0.034 4.493 4.527 0.001 0.000 0.299 183 F C 2.462 178.184 175.800 -0.131 0.000 1.101 183 F CA 1.495 59.342 58.000 -0.254 0.000 1.436 183 F CB -0.619 38.313 39.000 -0.113 0.000 1.074 183 F HN -0.196 nan 8.300 nan 0.000 0.553 184 R N -1.275 119.315 120.500 0.150 0.000 2.280 184 R HA -0.022 4.318 4.340 0.001 0.000 0.195 184 R C 0.216 176.570 176.300 0.091 0.000 0.935 184 R CA -0.280 55.903 56.100 0.139 0.000 1.033 184 R CB -0.066 30.370 30.300 0.226 0.000 0.964 184 R HN 0.261 nan 8.270 nan 0.000 0.489 185 W N 0.882 122.116 121.300 -0.109 0.000 2.223 185 W HA -0.073 4.587 4.660 0.001 0.000 0.334 185 W C 0.971 177.424 176.519 -0.110 0.000 1.334 185 W CA 1.100 58.413 57.345 -0.054 0.000 1.246 185 W CB 0.921 30.373 29.460 -0.012 0.000 1.184 185 W HN 0.020 nan 8.180 nan 0.000 0.563 186 T N 0.910 114.919 114.554 -0.909 0.000 2.980 186 T HA 0.237 4.587 4.350 0.001 0.000 0.252 186 T C 1.436 175.301 174.700 -1.392 0.000 0.962 186 T CA 0.552 62.130 62.100 -0.869 0.000 0.932 186 T CB -0.021 68.573 68.868 -0.458 0.000 1.188 186 T HN 1.392 nan 8.240 nan 0.000 0.500 187 G N 1.666 109.296 108.800 -1.951 0.000 2.179 187 G HA2 -0.208 3.753 3.960 0.001 0.000 0.260 187 G HA3 -0.208 3.753 3.960 0.001 0.000 0.260 187 G C 0.541 175.210 174.900 -0.385 0.000 0.977 187 G CA 0.452 44.930 45.100 -1.037 0.000 0.641 187 G HN 0.592 nan 8.290 nan 0.000 0.533 188 L N -1.297 119.701 121.223 -0.376 0.000 2.808 188 L HA 0.437 4.778 4.340 0.001 0.000 0.246 188 L C 0.852 177.650 176.870 -0.121 0.000 1.153 188 L CA 0.178 54.905 54.840 -0.187 0.000 0.956 188 L CB 0.687 42.642 42.059 -0.172 0.000 1.270 188 L HN 0.029 nan 8.230 nan 0.000 0.528 189 K N 0.464 120.790 120.400 -0.123 0.000 3.029 189 K HA 0.301 4.622 4.320 0.001 0.000 0.169 189 K C -2.570 174.030 176.600 -0.000 0.000 1.090 189 K CA -1.580 54.678 56.287 -0.048 0.000 0.883 189 K CB 0.817 33.293 32.500 -0.040 0.000 1.080 189 K HN -0.243 nan 8.250 nan 0.000 0.613 190 P HA -0.038 nan 4.420 nan 0.000 0.257 190 P C 0.782 178.118 177.300 0.060 0.000 1.162 190 P CA 1.258 64.395 63.100 0.062 0.000 0.762 190 P CB 0.652 32.387 31.700 0.059 0.000 0.753 191 G N 2.930 111.775 108.800 0.074 0.000 2.179 191 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 191 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 191 G C 0.875 175.820 174.900 0.075 0.000 0.977 191 G CA -0.029 45.108 45.100 0.062 0.000 0.641 191 G HN 0.514 nan 8.290 nan 0.000 0.533 192 K N 0.155 120.610 120.400 0.091 0.000 2.402 192 K HA 0.251 4.571 4.320 0.001 0.000 0.203 192 K C 0.792 177.488 176.600 0.160 0.000 1.077 192 K CA 0.362 56.721 56.287 0.119 0.000 1.051 192 K CB 1.021 33.576 32.500 0.093 0.000 0.907 192 K HN 0.664 nan 8.250 nan 0.000 0.554 193 E N 0.013 120.317 120.200 0.173 0.000 2.355 193 E HA 0.239 4.589 4.350 0.001 0.000 0.261 193 E C -0.885 175.915 176.600 0.334 0.000 0.943 193 E CA -1.214 55.347 56.400 0.268 0.000 0.806 193 E CB 1.195 31.066 29.700 0.285 0.000 1.286 193 E HN -0.118 nan 8.360 nan 0.000 0.424 194 F N 2.818 122.951 119.950 0.305 0.000 2.548 194 F HA 0.009 4.536 4.527 0.001 0.000 0.403 194 F C -2.044 173.892 175.800 0.226 0.000 1.004 194 F CA -1.013 57.143 58.000 0.261 0.000 1.177 194 F CB 0.310 39.508 39.000 0.330 0.000 0.974 194 F HN 0.092 nan 8.300 nan 0.000 0.541 195 P HA 0.056 nan 4.420 nan 0.000 0.267 195 P C -1.038 176.008 177.300 -0.423 0.000 1.209 195 P CA 0.418 63.204 63.100 -0.523 0.000 0.763 195 P CB 0.042 31.371 31.700 -0.619 0.000 0.816 196 H N 0.811 119.942 119.070 0.102 0.000 2.692 196 H HA -0.171 4.385 4.556 0.001 0.000 0.316 196 H C 1.503 176.861 175.328 0.050 0.000 1.176 196 H CA 0.236 56.370 56.048 0.144 0.000 1.142 196 H CB -1.971 27.929 29.762 0.231 0.000 1.475 196 H HN 0.680 nan 8.280 nan 0.000 0.423 197 G N 0.772 109.497 108.800 -0.124 0.000 2.448 197 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 197 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 197 G C 1.556 175.933 174.900 -0.872 0.000 1.127 197 G CA 1.006 45.727 45.100 -0.631 0.000 0.766 197 G HN 0.719 nan 8.290 nan 0.000 0.552 198 D N 0.898 120.819 120.400 -0.799 0.000 2.137 198 D HA -0.042 4.599 4.640 0.001 0.000 0.202 198 D C 2.317 178.538 176.300 -0.132 0.000 0.970 198 D CA 1.218 55.011 54.000 -0.345 0.000 0.837 198 D CB -0.730 40.164 40.800 0.157 0.000 0.981 198 D HN 0.254 nan 8.370 nan 0.000 0.475 199 S N 0.461 116.126 115.700 -0.059 0.000 2.383 199 S HA -0.080 4.390 4.470 0.001 0.000 0.227 199 S C 1.884 176.280 174.600 -0.340 0.000 1.026 199 S CA 0.547 58.701 58.200 -0.077 0.000 0.981 199 S CB -0.357 62.895 63.200 0.087 0.000 0.818 199 S HN 0.191 nan 8.310 nan 0.000 0.472 200 L N 2.056 122.945 121.223 -0.556 0.000 2.046 200 L HA 0.014 4.354 4.340 0.001 0.000 0.208 200 L C 2.371 179.041 176.870 -0.333 0.000 1.077 200 L CA 1.784 56.161 54.840 -0.772 0.000 0.747 200 L CB -1.087 40.434 42.059 -0.896 0.000 0.896 200 L HN 0.243 nan 8.230 nan 0.000 0.432 201 A N -1.412 121.315 122.820 -0.156 0.000 1.883 201 A HA -0.214 4.106 4.320 0.001 0.000 0.217 201 A C 2.385 179.972 177.584 0.004 0.000 1.186 201 A CA 2.165 54.149 52.037 -0.088 0.000 0.624 201 A CB -1.027 17.441 19.000 -0.887 0.000 0.822 201 A HN 0.527 nan 8.150 nan 0.000 0.444 202 S N -0.614 115.053 115.700 -0.054 0.000 2.402 202 S HA -0.087 4.384 4.470 0.001 0.000 0.229 202 S C 1.757 176.297 174.600 -0.100 0.000 1.021 202 S CA 1.137 59.303 58.200 -0.056 0.000 0.974 202 S CB -0.368 62.840 63.200 0.012 0.000 0.800 202 S HN 0.396 nan 8.310 nan 0.000 0.484 203 L N 0.780 121.901 121.223 -0.171 0.000 2.043 203 L HA -0.078 4.262 4.340 0.001 0.000 0.212 203 L C 1.781 178.457 176.870 -0.324 0.000 1.075 203 L CA 1.760 56.441 54.840 -0.264 0.000 0.752 203 L CB -0.707 41.065 42.059 -0.478 0.000 0.891 203 L HN 0.226 nan 8.230 nan 0.000 0.432 204 F N -0.907 118.902 119.950 -0.234 0.000 2.128 204 F HA -0.173 4.355 4.527 0.001 0.000 0.295 204 F C 2.806 178.469 175.800 -0.228 0.000 1.100 204 F CA 1.479 59.342 58.000 -0.228 0.000 1.260 204 F CB -1.035 37.833 39.000 -0.219 0.000 1.009 204 F HN 0.224 nan 8.300 nan 0.000 0.476 205 S N -0.892 114.681 115.700 -0.212 0.000 2.453 205 S HA -0.083 4.387 4.470 0.001 0.000 0.231 205 S C 1.521 176.096 174.600 -0.042 0.000 1.005 205 S CA 1.207 59.157 58.200 -0.417 0.000 0.949 205 S CB -0.338 62.093 63.200 -1.281 0.000 0.774 205 S HN 0.517 nan 8.310 nan 0.000 0.510 206 E N 0.297 120.480 120.200 -0.029 0.000 2.399 206 E HA 0.127 4.478 4.350 0.001 0.000 0.205 206 E C 1.634 178.289 176.600 0.092 0.000 0.906 206 E CA 0.467 56.898 56.400 0.051 0.000 0.998 206 E CB 0.384 30.128 29.700 0.072 0.000 1.002 206 E HN 0.700 nan 8.360 nan 0.000 0.501 207 E N 0.257 120.536 120.200 0.132 0.000 2.870 207 E HA 0.134 4.484 4.350 0.001 0.000 0.185 207 E C 2.024 178.832 176.600 0.347 0.000 1.084 207 E CA -0.131 56.491 56.400 0.370 0.000 1.246 207 E CB 0.035 30.013 29.700 0.463 0.000 1.382 207 E HN -0.026 nan 8.360 nan 0.000 0.492 208 I N 1.186 121.821 120.570 0.108 0.000 2.127 208 I HA -0.304 3.866 4.170 0.001 0.000 0.241 208 I C 2.596 178.904 176.117 0.319 0.000 1.075 208 I CA 1.628 62.964 61.300 0.061 0.000 1.334 208 I CB -0.208 37.560 38.000 -0.387 0.000 1.040 208 I HN 0.134 nan 8.210 nan 0.000 0.405 209 Y N 1.725 122.107 120.300 0.137 0.000 2.206 209 Y HA -0.064 4.487 4.550 0.001 0.000 0.292 209 Y C -0.595 175.374 175.900 0.115 0.000 1.123 209 Y CA 1.124 59.326 58.100 0.171 0.000 1.142 209 Y CB -1.477 36.955 38.460 -0.046 0.000 1.006 209 Y HN 0.092 nan 8.280 nan 0.000 0.518 210 P HA -0.140 nan 4.420 nan 0.000 0.217 210 P C 0.427 177.557 177.300 -0.284 0.000 1.150 210 P CA 1.811 64.729 63.100 -0.304 0.000 0.832 210 P CB -0.083 31.192 31.700 -0.708 0.000 0.787 211 F N -1.971 118.114 119.950 0.226 0.000 2.698 211 F HA 0.167 4.694 4.527 0.001 0.000 0.304 211 F C 1.833 177.804 175.800 0.285 0.000 1.108 211 F CA -0.876 57.231 58.000 0.177 0.000 1.263 211 F CB -1.572 37.481 39.000 0.088 0.000 1.013 211 F HN 0.056 nan 8.300 nan 0.000 0.532 212 C N -1.713 117.857 119.300 0.449 0.000 2.401 212 C HA -0.165 4.295 4.460 0.001 0.000 0.276 212 C C 2.369 177.524 174.990 0.274 0.000 1.233 212 C CA 0.936 60.189 59.018 0.391 0.000 1.753 212 C CB -1.542 26.347 27.740 0.249 0.000 2.029 212 C HN 0.318 nan 8.230 nan 0.000 0.478 213 V N 2.017 122.111 119.914 0.300 0.000 2.343 213 V HA -0.218 3.902 4.120 0.001 0.000 0.247 213 V C 2.893 179.087 176.094 0.166 0.000 1.051 213 V CA 2.359 64.819 62.300 0.267 0.000 1.036 213 V CB -0.815 31.124 31.823 0.194 0.000 0.654 213 V HN 0.595 nan 8.190 nan 0.000 0.451 214 K N -0.698 119.762 120.400 0.101 0.000 2.063 214 K HA -0.205 4.116 4.320 0.001 0.000 0.208 214 K C 2.151 178.695 176.600 -0.093 0.000 1.048 214 K CA 2.085 58.342 56.287 -0.051 0.000 0.928 214 K CB -0.427 31.962 32.500 -0.186 0.000 0.713 214 K HN 0.522 nan 8.250 nan 0.000 0.442 215 Y N -0.738 119.590 120.300 0.047 0.000 2.242 215 Y HA -0.244 4.306 4.550 0.001 0.000 0.291 215 Y C 2.372 178.231 175.900 -0.067 0.000 1.137 215 Y CA 1.229 59.326 58.100 -0.004 0.000 1.181 215 Y CB -0.322 38.157 38.460 0.031 0.000 0.989 215 Y HN 0.104 nan 8.280 nan 0.000 0.527 216 Y N 0.136 120.390 120.300 -0.076 0.000 2.200 216 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 216 Y C 2.401 178.247 175.900 -0.091 0.000 1.137 216 Y CA 1.045 59.021 58.100 -0.206 0.000 1.163 216 Y CB -0.453 37.741 38.460 -0.443 0.000 0.988 216 Y HN 0.047 nan 8.280 nan 0.000 0.518 217 A N -0.181 122.663 122.820 0.041 0.000 1.969 217 A HA -0.186 4.134 4.320 0.001 0.000 0.218 217 A C 2.156 179.685 177.584 -0.092 0.000 1.169 217 A CA 1.680 53.706 52.037 -0.019 0.000 0.635 217 A CB -0.725 18.292 19.000 0.028 0.000 0.810 217 A HN 0.628 nan 8.150 nan 0.000 0.445 218 E N -0.202 119.948 120.200 -0.084 0.000 2.107 218 E HA -0.048 4.302 4.350 0.001 0.000 0.191 218 E C 1.979 178.515 176.600 -0.105 0.000 0.982 218 E CA 0.808 57.158 56.400 -0.084 0.000 0.809 218 E CB -0.181 29.481 29.700 -0.062 0.000 0.756 218 E HN 0.547 nan 8.360 nan 0.000 0.459 219 A N 0.369 123.096 122.820 -0.155 0.000 2.066 219 A HA -0.140 4.180 4.320 0.001 0.000 0.218 219 A C 1.995 179.428 177.584 -0.251 0.000 1.157 219 A CA 1.101 53.019 52.037 -0.199 0.000 0.670 219 A CB -0.244 18.607 19.000 -0.248 0.000 0.804 219 A HN 0.207 nan 8.150 nan 0.000 0.453 220 Q N 0.644 120.266 119.800 -0.296 0.000 2.083 220 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 220 Q C 1.415 177.336 176.000 -0.132 0.000 0.969 220 Q CA 1.419 57.080 55.803 -0.237 0.000 0.838 220 Q CB -0.108 28.502 28.738 -0.213 0.000 0.900 220 Q HN 0.790 nan 8.270 nan 0.000 0.436 221 R N 0.000 120.435 120.500 -0.108 0.000 2.786 221 R HA 0.000 4.340 4.340 0.001 0.000 0.208 221 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 221 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535