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 3ou7_1_B DATA FIRST_RESID 5 DATA SEQUENCE HGLIESQLSY YRARASEYDA TFVPYMDSAA PAALERLRAG NIRGDVLELA DATA SEQUENCE SGTGYWTRHL SGLADRVTAL DGSAEMIAEA GRHGLDNVEF RQQDLFDWTP DATA SEQUENCE DRQWDAVFFA HWLAHVPDDR FEAFWESVRS AVAPGGVVEF VDVTDHERRL DATA SEQUENCE EQQDDSEPEV AVRRTLQDGR SFRIVKVFRS PAELTERLTA LGWSCSVDEV DATA SEQUENCE HPGFLYATCR PGPR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.321 175.328 -0.012 0.000 0.993 5 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 5 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 6 G N 2.043 110.712 108.800 -0.218 0.000 2.426 6 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.214 6 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.214 6 G C 1.585 176.456 174.900 -0.049 0.000 1.156 6 G CA 0.836 45.891 45.100 -0.074 0.000 0.802 6 G HN 0.172 nan 8.290 nan 0.000 0.534 7 L N 1.146 122.307 121.223 -0.103 0.000 1.989 7 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 7 L C 2.585 179.447 176.870 -0.014 0.000 1.071 7 L CA 1.366 56.171 54.840 -0.059 0.000 0.749 7 L CB -0.444 41.557 42.059 -0.096 0.000 0.890 7 L HN 0.073 nan 8.230 nan 0.000 0.431 8 I N 0.145 120.684 120.570 -0.052 0.000 2.151 8 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 8 I C 2.596 178.783 176.117 0.117 0.000 1.080 8 I CA 1.753 63.047 61.300 -0.009 0.000 1.339 8 I CB -1.592 36.336 38.000 -0.120 0.000 1.039 8 I HN 0.540 nan 8.210 nan 0.000 0.409 9 E N 0.632 120.890 120.200 0.098 0.000 2.047 9 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 9 E C 2.278 178.969 176.600 0.150 0.000 0.987 9 E CA 1.738 58.215 56.400 0.128 0.000 0.799 9 E CB -0.157 29.608 29.700 0.108 0.000 0.752 9 E HN 0.325 nan 8.360 nan 0.000 0.449 10 S N 0.261 116.044 115.700 0.137 0.000 2.382 10 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 10 S C 2.093 176.829 174.600 0.227 0.000 1.027 10 S CA 1.837 60.154 58.200 0.195 0.000 0.991 10 S CB -0.281 62.992 63.200 0.121 0.000 0.823 10 S HN 0.465 nan 8.310 nan 0.000 0.469 11 Q N -0.184 119.719 119.800 0.172 0.000 2.046 11 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 11 Q C 2.175 178.349 176.000 0.290 0.000 0.975 11 Q CA 1.633 57.559 55.803 0.204 0.000 0.836 11 Q CB -0.351 28.522 28.738 0.224 0.000 0.896 11 Q HN 0.526 nan 8.270 nan 0.000 0.428 12 L N 0.577 121.958 121.223 0.264 0.000 2.046 12 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 12 L C 2.403 179.355 176.870 0.136 0.000 1.077 12 L CA 2.507 57.485 54.840 0.229 0.000 0.747 12 L CB -1.077 41.093 42.059 0.185 0.000 0.896 12 L HN 0.362 nan 8.230 nan 0.000 0.432 13 S N -1.717 114.060 115.700 0.128 0.000 2.402 13 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 13 S C 2.178 176.676 174.600 -0.170 0.000 1.021 13 S CA 1.088 59.339 58.200 0.086 0.000 0.974 13 S CB -0.809 62.517 63.200 0.210 0.000 0.800 13 S HN 0.627 nan 8.310 nan 0.000 0.484 14 Y N 1.028 121.004 120.300 -0.541 0.000 2.145 14 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 14 Y C 1.795 177.253 175.900 -0.737 0.000 1.145 14 Y CA 1.856 59.217 58.100 -1.232 0.000 1.148 14 Y CB -0.818 37.087 38.460 -0.924 0.000 0.981 14 Y HN 0.334 nan 8.280 nan 0.000 0.507 15 Y N 0.306 120.413 120.300 -0.322 0.000 2.293 15 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 15 Y C 2.570 178.290 175.900 -0.299 0.000 1.137 15 Y CA 1.611 59.492 58.100 -0.365 0.000 1.202 15 Y CB -0.449 37.904 38.460 -0.178 0.000 0.990 15 Y HN 0.025 nan 8.280 nan 0.000 0.537 16 R N -0.251 120.190 120.500 -0.099 0.000 2.091 16 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 16 R C 2.439 178.660 176.300 -0.131 0.000 1.136 16 R CA 1.386 57.433 56.100 -0.088 0.000 0.959 16 R CB -0.607 29.669 30.300 -0.040 0.000 0.856 16 R HN 0.320 nan 8.270 nan 0.000 0.437 17 A N 0.683 123.373 122.820 -0.216 0.000 2.016 17 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 17 A C 2.043 179.502 177.584 -0.208 0.000 1.162 17 A CA 0.856 52.790 52.037 -0.171 0.000 0.662 17 A CB -0.231 18.687 19.000 -0.136 0.000 0.812 17 A HN 0.190 nan 8.150 nan 0.000 0.450 18 R N -0.454 119.834 120.500 -0.355 0.000 2.275 18 R HA 0.168 4.508 4.340 -0.000 0.000 0.199 18 R C 2.008 178.267 176.300 -0.069 0.000 0.989 18 R CA 0.955 56.883 56.100 -0.288 0.000 1.016 18 R CB -0.299 29.642 30.300 -0.600 0.000 0.918 18 R HN 0.393 nan 8.270 nan 0.000 0.473 19 A N 0.514 123.293 122.820 -0.068 0.000 1.908 19 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 19 A C 2.090 179.681 177.584 0.010 0.000 1.181 19 A CA 2.080 54.104 52.037 -0.021 0.000 0.627 19 A CB -0.715 18.241 19.000 -0.073 0.000 0.818 19 A HN 0.555 nan 8.150 nan 0.000 0.445 20 S N 0.178 115.869 115.700 -0.015 0.000 2.453 20 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 20 S C 1.420 176.025 174.600 0.009 0.000 1.005 20 S CA 1.106 59.299 58.200 -0.012 0.000 0.949 20 S CB -0.318 62.868 63.200 -0.024 0.000 0.774 20 S HN 0.835 nan 8.310 nan 0.000 0.510 21 E N -0.620 119.592 120.200 0.020 0.000 2.501 21 E HA 0.101 4.451 4.350 -0.000 0.000 0.201 21 E C 1.294 177.935 176.600 0.067 0.000 1.016 21 E CA -0.588 55.827 56.400 0.025 0.000 0.920 21 E CB -0.467 29.233 29.700 -0.000 0.000 1.023 21 E HN 0.634 nan 8.360 nan 0.000 0.474 22 Y N 2.087 122.378 120.300 -0.014 0.000 2.224 22 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 22 Y C 1.340 177.299 175.900 0.098 0.000 1.146 22 Y CA 1.822 59.944 58.100 0.036 0.000 1.182 22 Y CB 0.173 38.669 38.460 0.059 0.000 0.983 22 Y HN -0.004 nan 8.280 nan 0.000 0.524 23 D N 0.114 120.681 120.400 0.278 0.000 2.378 23 D HA -0.059 4.580 4.640 -0.000 0.000 0.222 23 D C 1.793 178.111 176.300 0.030 0.000 0.980 23 D CA 0.932 55.025 54.000 0.155 0.000 0.907 23 D CB -0.099 40.766 40.800 0.109 0.000 0.899 23 D HN 0.520 nan 8.370 nan 0.000 0.527 24 A N -0.346 122.481 122.820 0.012 0.000 2.132 24 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 24 A C 2.070 179.639 177.584 -0.025 0.000 1.154 24 A CA 1.501 53.532 52.037 -0.009 0.000 0.753 24 A CB 0.037 19.032 19.000 -0.007 0.000 0.826 24 A HN 0.315 nan 8.150 nan 0.000 0.469 25 T N -6.403 108.117 114.554 -0.057 0.000 3.115 25 T HA 0.376 4.726 4.350 -0.000 0.000 0.256 25 T C 0.493 175.159 174.700 -0.056 0.000 0.970 25 T CA 0.534 62.591 62.100 -0.073 0.000 1.010 25 T CB -0.138 68.672 68.868 -0.097 0.000 1.151 25 T HN 0.880 nan 8.240 nan 0.000 0.479 26 F N 1.195 120.877 119.950 -0.446 0.000 2.183 26 F HA -0.197 4.330 4.527 -0.000 0.000 0.318 26 F C -0.848 174.721 175.800 -0.385 0.000 0.131 26 F CA -0.247 57.458 58.000 -0.493 0.000 0.912 26 F CB -0.746 38.114 39.000 -0.235 0.000 4.135 26 F HN 0.186 nan 8.300 nan 0.000 0.137 27 V N 4.026 123.312 119.914 -1.047 0.000 2.432 27 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 27 V C -2.000 173.850 176.094 -0.408 0.000 1.043 27 V CA -1.236 60.648 62.300 -0.693 0.000 0.925 27 V CB 1.126 32.395 31.823 -0.922 0.000 0.985 27 V HN 0.520 nan 8.190 nan 0.000 0.466 28 P HA 0.032 nan 4.420 nan 0.000 0.260 28 P C -0.425 176.908 177.300 0.055 0.000 1.185 28 P CA 0.641 63.623 63.100 -0.196 0.000 0.763 28 P CB -0.135 31.513 31.700 -0.087 0.000 0.776 29 Y N -0.137 120.256 120.300 0.156 0.000 4.936 29 Y HA -0.273 4.276 4.550 -0.000 0.000 0.260 29 Y C 1.731 177.660 175.900 0.048 0.000 0.928 29 Y CA 0.930 59.167 58.100 0.228 0.000 1.869 29 Y CB -2.781 35.929 38.460 0.418 0.000 1.344 29 Y HN 0.277 nan 8.280 nan 0.000 0.521 30 M N 1.056 120.676 119.600 0.033 0.000 2.144 30 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 30 M C 1.588 177.817 176.300 -0.119 0.000 1.067 30 M CA 2.422 57.577 55.300 -0.242 0.000 1.095 30 M CB -0.314 32.083 32.600 -0.338 0.000 1.365 30 M HN 0.209 nan 8.290 nan 0.000 0.406 31 D N -0.801 119.631 120.400 0.054 0.000 2.219 31 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 31 D C 1.926 178.225 176.300 -0.001 0.000 0.970 31 D CA 1.375 55.421 54.000 0.076 0.000 0.851 31 D CB -0.138 40.729 40.800 0.112 0.000 0.943 31 D HN 0.404 nan 8.370 nan 0.000 0.488 32 S N 0.330 116.022 115.700 -0.012 0.000 2.402 32 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 32 S C 1.973 176.291 174.600 -0.470 0.000 1.021 32 S CA 0.973 59.123 58.200 -0.085 0.000 0.974 32 S CB 0.131 63.410 63.200 0.131 0.000 0.800 32 S HN 0.353 nan 8.310 nan 0.000 0.484 33 A N 0.613 123.094 122.820 -0.565 0.000 2.220 33 A HA 0.635 4.954 4.320 -0.000 0.000 0.211 33 A C 2.073 179.496 177.584 -0.269 0.000 1.176 33 A CA 0.758 52.362 52.037 -0.721 0.000 0.834 33 A CB -0.452 17.977 19.000 -0.951 0.000 0.868 33 A HN 0.416 nan 8.150 nan 0.000 0.488 34 A N 1.377 124.130 122.820 -0.112 0.000 1.877 34 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 34 A C 0.118 177.749 177.584 0.079 0.000 1.186 34 A CA 1.786 53.884 52.037 0.102 0.000 0.620 34 A CB -1.522 17.567 19.000 0.148 0.000 0.822 34 A HN 0.420 nan 8.150 nan 0.000 0.443 35 P HA -0.129 nan 4.420 nan 0.000 0.216 35 P C 1.614 178.932 177.300 0.030 0.000 1.150 35 P CA 1.928 65.039 63.100 0.019 0.000 0.837 35 P CB -0.092 31.615 31.700 0.012 0.000 0.786 36 A N -0.208 122.632 122.820 0.034 0.000 1.929 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 36 A C 2.303 179.928 177.584 0.068 0.000 1.176 36 A CA 1.737 53.815 52.037 0.069 0.000 0.628 36 A CB -1.462 17.625 19.000 0.145 0.000 0.816 36 A HN 0.189 nan 8.150 nan 0.000 0.444 37 A N -0.139 122.762 122.820 0.135 0.000 1.930 37 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 37 A C 2.091 179.765 177.584 0.150 0.000 1.175 37 A CA 1.312 53.492 52.037 0.239 0.000 0.627 37 A CB -0.573 18.692 19.000 0.442 0.000 0.815 37 A HN 0.451 nan 8.150 nan 0.000 0.443 38 L N -0.525 120.781 121.223 0.137 0.000 2.131 38 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 38 L C 2.468 179.303 176.870 -0.059 0.000 1.092 38 L CA 1.347 56.202 54.840 0.026 0.000 0.759 38 L CB -0.572 41.458 42.059 -0.049 0.000 0.903 38 L HN 0.476 nan 8.230 nan 0.000 0.435 39 E N -0.297 119.864 120.200 -0.066 0.000 2.118 39 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 39 E C 2.357 178.850 176.600 -0.178 0.000 0.992 39 E CA 0.816 57.160 56.400 -0.093 0.000 0.804 39 E CB 0.039 29.699 29.700 -0.066 0.000 0.741 39 E HN 0.349 nan 8.360 nan 0.000 0.458 40 R N 0.333 120.628 120.500 -0.341 0.000 2.073 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 40 R C 2.438 178.453 176.300 -0.475 0.000 1.120 40 R CA 0.486 56.216 56.100 -0.616 0.000 0.967 40 R CB -0.698 28.749 30.300 -1.422 0.000 0.862 40 R HN 0.178 nan 8.270 nan 0.000 0.436 41 L N 1.329 122.376 121.223 -0.293 0.000 2.083 41 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 41 L C 1.782 178.621 176.870 -0.053 0.000 1.083 41 L CA 1.781 56.603 54.840 -0.030 0.000 0.752 41 L CB -0.130 41.958 42.059 0.049 0.000 0.899 41 L HN -0.028 nan 8.230 nan 0.000 0.433 42 R N -0.872 119.584 120.500 -0.074 0.000 2.320 42 R HA 0.208 4.548 4.340 -0.000 0.000 0.211 42 R C 1.860 178.134 176.300 -0.044 0.000 0.931 42 R CA 0.475 56.546 56.100 -0.047 0.000 1.071 42 R CB -0.200 30.075 30.300 -0.042 0.000 1.025 42 R HN 0.388 nan 8.270 nan 0.000 0.495 43 A N 0.470 123.252 122.820 -0.063 0.000 2.209 43 A HA 0.120 4.439 4.320 -0.000 0.000 0.212 43 A C 1.567 179.141 177.584 -0.018 0.000 1.158 43 A CA 1.154 53.162 52.037 -0.048 0.000 0.742 43 A CB -0.130 18.827 19.000 -0.072 0.000 0.790 43 A HN 0.449 nan 8.150 nan 0.000 0.472 44 G N -1.117 107.680 108.800 -0.005 0.000 2.211 44 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.201 44 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.201 44 G C 0.625 175.543 174.900 0.029 0.000 0.997 44 G CA 0.422 45.528 45.100 0.011 0.000 0.652 44 G HN 0.569 nan 8.290 nan 0.000 0.500 45 N N -0.192 118.533 118.700 0.042 0.000 2.354 45 N HA 0.132 4.872 4.740 -0.000 0.000 0.179 45 N C 0.419 175.977 175.510 0.080 0.000 1.021 45 N CA 0.436 53.527 53.050 0.068 0.000 0.887 45 N CB 0.220 38.761 38.487 0.091 0.000 0.974 45 N HN 0.299 nan 8.380 nan 0.000 0.437 46 I N 2.836 123.447 120.570 0.068 0.000 2.329 46 I HA 0.162 4.331 4.170 -0.000 0.000 0.295 46 I C 0.375 176.520 176.117 0.047 0.000 1.109 46 I CA 0.260 61.597 61.300 0.061 0.000 1.297 46 I CB -0.948 37.062 38.000 0.017 0.000 1.433 46 I HN 0.259 nan 8.210 nan 0.000 0.509 47 R N 3.575 124.112 120.500 0.062 0.000 2.741 47 R HA 0.756 5.096 4.340 -0.000 0.000 0.274 47 R C 0.039 176.380 176.300 0.069 0.000 1.029 47 R CA -0.396 55.735 56.100 0.052 0.000 0.880 47 R CB 0.744 31.070 30.300 0.042 0.000 1.264 47 R HN 0.637 nan 8.270 nan 0.000 0.465 48 G N 0.813 109.648 108.800 0.060 0.000 2.498 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.245 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.245 48 G C -1.375 173.581 174.900 0.092 0.000 1.204 48 G CA 0.280 45.422 45.100 0.069 0.000 0.933 48 G HN 0.694 nan 8.290 nan 0.000 0.574 49 D N 0.746 121.222 120.400 0.127 0.000 2.313 49 D HA 0.561 5.201 4.640 -0.000 0.000 0.239 49 D C 0.112 176.603 176.300 0.319 0.000 1.142 49 D CA 0.092 54.217 54.000 0.208 0.000 0.847 49 D CB 1.496 42.412 40.800 0.193 0.000 1.082 49 D HN 0.453 nan 8.370 nan 0.000 0.480 50 V N 3.178 123.250 119.914 0.262 0.000 2.628 50 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 50 V C -0.409 175.660 176.094 -0.042 0.000 1.045 50 V CA -0.974 61.420 62.300 0.157 0.000 0.905 50 V CB 2.145 34.019 31.823 0.086 0.000 0.997 50 V HN 0.317 nan 8.190 nan 0.000 0.436 51 L N 3.888 124.945 121.223 -0.276 0.000 2.296 51 L HA 0.606 4.945 4.340 -0.000 0.000 0.286 51 L C -0.234 176.495 176.870 -0.236 0.000 1.023 51 L CA 0.261 54.730 54.840 -0.619 0.000 0.812 51 L CB 1.382 42.785 42.059 -1.093 0.000 1.223 51 L HN 0.807 nan 8.230 nan 0.000 0.421 52 E N 5.093 125.170 120.200 -0.206 0.000 2.171 52 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 52 E C -1.587 174.893 176.600 -0.199 0.000 0.916 52 E CA -0.669 55.699 56.400 -0.052 0.000 0.774 52 E CB 1.183 30.922 29.700 0.065 0.000 1.128 52 E HN 0.680 nan 8.360 nan 0.000 0.403 53 L N 2.934 124.040 121.223 -0.196 0.000 2.325 53 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 53 L C 0.293 176.874 176.870 -0.481 0.000 1.023 53 L CA -0.737 53.807 54.840 -0.494 0.000 0.811 53 L CB 1.655 43.313 42.059 -0.669 0.000 1.249 53 L HN 0.879 nan 8.230 nan 0.000 0.431 54 A N 1.597 124.008 122.820 -0.680 0.000 2.578 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.298 54 A C 1.362 178.807 177.584 -0.232 0.000 1.472 54 A CA 0.757 52.439 52.037 -0.592 0.000 0.734 54 A CB -1.843 16.691 19.000 -0.776 0.000 1.091 54 A HN 0.947 nan 8.150 nan 0.000 0.426 55 S N -0.540 115.083 115.700 -0.127 0.000 2.474 55 S HA 0.321 4.791 4.470 -0.000 0.000 0.235 55 S C 2.404 177.043 174.600 0.064 0.000 0.997 55 S CA 1.124 59.368 58.200 0.074 0.000 0.949 55 S CB -0.592 62.716 63.200 0.180 0.000 0.766 55 S HN 2.672 nan 8.310 nan 0.000 0.517 56 G N 1.997 110.734 108.800 -0.105 0.000 2.611 56 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.301 56 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.301 56 G C 0.846 175.669 174.900 -0.130 0.000 1.233 56 G CA 1.493 46.463 45.100 -0.217 0.000 0.993 56 G HN 1.148 nan 8.290 nan 0.000 0.553 57 T N -1.431 113.071 114.554 -0.088 0.000 3.129 57 T HA 0.462 4.812 4.350 -0.000 0.000 0.251 57 T C 2.098 176.909 174.700 0.184 0.000 1.117 57 T CA 1.412 63.521 62.100 0.014 0.000 1.034 57 T CB 0.153 69.079 68.868 0.095 0.000 0.968 57 T HN 2.756 nan 8.240 nan 0.000 0.526 58 G N 0.706 109.644 108.800 0.229 0.000 2.165 58 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 58 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 58 G C 0.165 175.120 174.900 0.092 0.000 1.035 58 G CA 0.207 45.464 45.100 0.262 0.000 0.744 58 G HN 0.557 nan 8.290 nan 0.000 0.501 59 Y N -0.580 119.747 120.300 0.046 0.000 2.128 59 Y HA -0.091 4.459 4.550 -0.000 0.000 0.284 59 Y C 2.458 178.218 175.900 -0.234 0.000 1.154 59 Y CA 2.766 60.757 58.100 -0.183 0.000 1.149 59 Y CB -0.120 38.257 38.460 -0.139 0.000 0.976 59 Y HN 0.397 nan 8.280 nan 0.000 0.505 60 W N -0.365 121.179 121.300 0.407 0.000 2.523 60 W HA -0.039 4.621 4.660 -0.000 0.000 0.278 60 W C 2.483 179.056 176.519 0.091 0.000 1.236 60 W CA 1.358 58.900 57.345 0.328 0.000 1.306 60 W CB -0.708 29.071 29.460 0.531 0.000 1.101 60 W HN -0.128 nan 8.180 nan 0.000 0.577 61 T N 0.708 115.423 114.554 0.269 0.000 2.699 61 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 61 T C 1.645 176.315 174.700 -0.050 0.000 1.036 61 T CA 1.697 63.868 62.100 0.118 0.000 1.147 61 T CB -0.360 68.624 68.868 0.194 0.000 0.862 61 T HN 0.200 nan 8.240 nan 0.000 0.446 62 R N 0.217 120.567 120.500 -0.249 0.000 2.091 62 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 62 R C 2.483 178.606 176.300 -0.295 0.000 1.136 62 R CA 1.393 57.269 56.100 -0.374 0.000 0.959 62 R CB -0.495 29.406 30.300 -0.664 0.000 0.856 62 R HN 0.556 nan 8.270 nan 0.000 0.437 63 H N 0.395 119.348 119.070 -0.195 0.000 2.357 63 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 63 H C 2.175 177.452 175.328 -0.085 0.000 1.082 63 H CA 1.090 57.058 56.048 -0.132 0.000 1.342 63 H CB -0.017 29.691 29.762 -0.091 0.000 1.389 63 H HN 0.040 nan 8.280 nan 0.000 0.511 64 L N 0.611 121.866 121.223 0.053 0.000 2.042 64 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 64 L C 2.832 179.694 176.870 -0.012 0.000 1.076 64 L CA 1.529 56.367 54.840 -0.002 0.000 0.749 64 L CB -1.323 40.736 42.059 0.001 0.000 0.893 64 L HN 0.211 nan 8.230 nan 0.000 0.432 65 S N -0.399 115.282 115.700 -0.032 0.000 2.370 65 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 65 S C 2.098 176.679 174.600 -0.032 0.000 1.033 65 S CA 1.414 59.589 58.200 -0.042 0.000 1.011 65 S CB -0.606 62.559 63.200 -0.059 0.000 0.852 65 S HN 0.489 nan 8.310 nan 0.000 0.457 66 G N 0.631 109.408 108.800 -0.038 0.000 2.471 66 G HA2 0.033 3.992 3.960 -0.000 0.000 0.219 66 G HA3 0.033 3.992 3.960 -0.000 0.000 0.219 66 G C 1.334 176.231 174.900 -0.005 0.000 1.125 66 G CA 0.717 45.803 45.100 -0.024 0.000 0.775 66 G HN 0.554 nan 8.290 nan 0.000 0.548 67 L N -0.238 120.987 121.223 0.002 0.000 2.463 67 L HA 0.404 4.744 4.340 -0.000 0.000 0.219 67 L C 1.546 178.423 176.870 0.011 0.000 1.088 67 L CA 0.089 54.933 54.840 0.007 0.000 0.849 67 L CB 0.061 42.123 42.059 0.005 0.000 1.012 67 L HN 0.201 nan 8.230 nan 0.000 0.468 68 A N -0.584 122.242 122.820 0.010 0.000 2.311 68 A HA 0.314 4.633 4.320 -0.000 0.000 0.334 68 A C 0.196 177.791 177.584 0.019 0.000 1.139 68 A CA -0.563 51.488 52.037 0.023 0.000 0.830 68 A CB 0.759 19.776 19.000 0.030 0.000 1.234 68 A HN 0.007 nan 8.150 nan 0.000 0.483 69 D N 0.216 120.634 120.400 0.029 0.000 2.078 69 D HA -0.032 4.608 4.640 -0.000 0.000 0.193 69 D C 0.402 176.716 176.300 0.023 0.000 0.990 69 D CA 1.489 55.503 54.000 0.024 0.000 0.827 69 D CB 0.104 40.922 40.800 0.029 0.000 0.975 69 D HN 0.527 nan 8.370 nan 0.000 0.451 70 R N -0.508 120.017 120.500 0.041 0.000 2.686 70 R HA 0.591 4.931 4.340 -0.000 0.000 0.283 70 R C -1.233 175.098 176.300 0.051 0.000 0.978 70 R CA -0.624 55.501 56.100 0.042 0.000 0.897 70 R CB 3.096 33.437 30.300 0.069 0.000 1.192 70 R HN -0.211 nan 8.270 nan 0.000 0.457 71 V N 1.589 121.503 119.914 -0.001 0.000 2.540 71 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 71 V C -0.380 175.665 176.094 -0.083 0.000 1.035 71 V CA -0.733 61.542 62.300 -0.041 0.000 0.873 71 V CB 2.115 33.879 31.823 -0.098 0.000 0.992 71 V HN 0.768 nan 8.190 nan 0.000 0.428 72 T N 4.129 118.640 114.554 -0.072 0.000 2.758 72 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 72 T C -0.010 174.535 174.700 -0.257 0.000 0.981 72 T CA -0.272 61.753 62.100 -0.125 0.000 0.965 72 T CB 1.417 70.297 68.868 0.021 0.000 0.927 72 T HN 0.926 nan 8.240 nan 0.000 0.448 73 A N 4.363 127.018 122.820 -0.273 0.000 2.304 73 A HA 0.774 5.094 4.320 -0.000 0.000 0.314 73 A C -0.553 176.956 177.584 -0.125 0.000 1.187 73 A CA -0.765 51.150 52.037 -0.204 0.000 0.810 73 A CB 0.496 19.373 19.000 -0.204 0.000 1.183 73 A HN 0.844 nan 8.150 nan 0.000 0.487 74 L N 2.280 123.363 121.223 -0.232 0.000 2.329 74 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 74 L C -0.423 176.250 176.870 -0.329 0.000 1.014 74 L CA -0.650 54.015 54.840 -0.291 0.000 0.814 74 L CB 1.738 43.497 42.059 -0.501 0.000 1.257 74 L HN 0.696 nan 8.230 nan 0.000 0.424 75 D N 0.924 121.161 120.400 -0.271 0.000 2.661 75 D HA 0.249 4.889 4.640 -0.000 0.000 0.228 75 D C 0.401 176.531 176.300 -0.283 0.000 1.183 75 D CA -0.420 53.388 54.000 -0.321 0.000 0.844 75 D CB 2.941 43.606 40.800 -0.224 0.000 1.555 75 D HN 0.628 nan 8.370 nan 0.000 0.453 76 G N 0.512 109.130 108.800 -0.303 0.000 2.572 76 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.216 76 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.216 76 G C 0.561 175.388 174.900 -0.122 0.000 1.133 76 G CA 0.442 45.420 45.100 -0.203 0.000 0.791 76 G HN 0.280 nan 8.290 nan 0.000 0.538 77 S N -0.467 115.153 115.700 -0.134 0.000 2.498 77 S HA 0.618 5.088 4.470 -0.000 0.000 0.317 77 S C 1.192 175.728 174.600 -0.106 0.000 1.090 77 S CA 0.213 58.356 58.200 -0.096 0.000 1.089 77 S CB 1.661 64.809 63.200 -0.086 0.000 0.997 77 S HN 0.320 nan 8.310 nan 0.000 0.470 78 A N 4.268 127.039 122.820 -0.081 0.000 1.969 78 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 78 A C 1.714 179.237 177.584 -0.103 0.000 1.169 78 A CA 1.642 53.629 52.037 -0.083 0.000 0.635 78 A CB -0.691 18.277 19.000 -0.053 0.000 0.810 78 A HN 0.860 nan 8.150 nan 0.000 0.445 79 E N -0.502 119.643 120.200 -0.092 0.000 2.072 79 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 79 E C 2.025 178.547 176.600 -0.131 0.000 0.985 79 E CA 1.282 57.624 56.400 -0.096 0.000 0.801 79 E CB -0.297 29.358 29.700 -0.076 0.000 0.750 79 E HN 0.435 nan 8.360 nan 0.000 0.452 80 M N 0.015 119.527 119.600 -0.147 0.000 2.117 80 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 80 M C 2.325 178.478 176.300 -0.245 0.000 1.065 80 M CA 1.354 56.543 55.300 -0.186 0.000 1.114 80 M CB -0.629 31.849 32.600 -0.203 0.000 1.361 80 M HN 0.171 nan 8.290 nan 0.000 0.408 81 I N -0.047 120.367 120.570 -0.260 0.000 2.226 81 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 81 I C 2.524 178.373 176.117 -0.446 0.000 1.100 81 I CA 1.228 62.283 61.300 -0.407 0.000 1.374 81 I CB -0.498 37.345 38.000 -0.262 0.000 1.057 81 I HN 0.212 nan 8.210 nan 0.000 0.413 82 A N 0.274 122.935 122.820 -0.265 0.000 1.930 82 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 82 A C 2.198 179.649 177.584 -0.222 0.000 1.175 82 A CA 1.319 53.228 52.037 -0.213 0.000 0.627 82 A CB -0.367 18.553 19.000 -0.133 0.000 0.815 82 A HN 0.341 nan 8.150 nan 0.000 0.443 83 E N 0.139 120.213 120.200 -0.209 0.000 2.077 83 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 83 E C 2.264 178.713 176.600 -0.252 0.000 0.989 83 E CA 1.280 57.566 56.400 -0.191 0.000 0.800 83 E CB -0.628 28.993 29.700 -0.132 0.000 0.746 83 E HN 0.586 nan 8.360 nan 0.000 0.452 84 A N 1.153 123.777 122.820 -0.327 0.000 2.067 84 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 84 A C 2.421 179.840 177.584 -0.275 0.000 1.158 84 A CA 1.502 53.363 52.037 -0.293 0.000 0.661 84 A CB -0.882 17.824 19.000 -0.489 0.000 0.801 84 A HN 0.319 nan 8.150 nan 0.000 0.452 85 G N 0.435 109.024 108.800 -0.351 0.000 2.470 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 85 G C 1.574 176.402 174.900 -0.120 0.000 1.121 85 G CA 0.904 45.912 45.100 -0.153 0.000 0.766 85 G HN 0.744 nan 8.290 nan 0.000 0.553 86 R N -0.199 120.164 120.500 -0.228 0.000 2.303 86 R HA -0.110 4.230 4.340 -0.000 0.000 0.225 86 R C 1.552 177.686 176.300 -0.275 0.000 1.114 86 R CA 1.339 57.283 56.100 -0.260 0.000 1.007 86 R CB -0.581 29.531 30.300 -0.314 0.000 0.861 86 R HN 0.384 nan 8.270 nan 0.000 0.471 87 H N 0.101 119.159 119.070 -0.020 0.000 2.535 87 H HA 0.122 4.678 4.556 -0.000 0.000 0.273 87 H C 1.160 176.487 175.328 -0.003 0.000 0.983 87 H CA 0.900 56.937 56.048 -0.019 0.000 1.238 87 H CB 0.377 30.133 29.762 -0.010 0.000 1.412 87 H HN 0.546 nan 8.280 nan 0.000 0.562 88 G N 1.454 110.312 108.800 0.097 0.000 2.249 88 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 88 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 88 G C 0.105 175.052 174.900 0.077 0.000 1.036 88 G CA 0.065 45.206 45.100 0.068 0.000 0.824 88 G HN 0.301 nan 8.290 nan 0.000 0.504 89 L N 0.851 122.145 121.223 0.117 0.000 2.456 89 L HA 0.225 4.565 4.340 -0.000 0.000 0.277 89 L C 1.665 178.559 176.870 0.039 0.000 1.124 89 L CA -0.151 54.730 54.840 0.068 0.000 0.880 89 L CB 0.584 42.687 42.059 0.073 0.000 1.192 89 L HN 0.377 nan 8.230 nan 0.000 0.463 90 D N 1.448 121.858 120.400 0.016 0.000 2.219 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 90 D C 0.959 177.257 176.300 -0.004 0.000 0.970 90 D CA 0.990 54.996 54.000 0.010 0.000 0.851 90 D CB -0.184 40.619 40.800 0.005 0.000 0.943 90 D HN 0.589 nan 8.370 nan 0.000 0.488 91 N N 0.250 118.937 118.700 -0.020 0.000 2.234 91 N HA 0.073 4.813 4.740 -0.000 0.000 0.227 91 N C -0.786 174.685 175.510 -0.064 0.000 1.151 91 N CA -0.377 52.657 53.050 -0.028 0.000 0.865 91 N CB 0.469 38.946 38.487 -0.017 0.000 1.066 91 N HN 0.044 nan 8.380 nan 0.000 0.515 92 V N 0.360 120.207 119.914 -0.111 0.000 2.513 92 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 92 V C -0.206 175.711 176.094 -0.295 0.000 1.035 92 V CA -0.843 61.302 62.300 -0.258 0.000 0.889 92 V CB 2.187 33.756 31.823 -0.423 0.000 0.988 92 V HN 0.187 nan 8.190 nan 0.000 0.440 93 E N 3.179 123.192 120.200 -0.311 0.000 2.155 93 E HA 0.485 4.835 4.350 -0.000 0.000 0.264 93 E C -1.612 174.802 176.600 -0.309 0.000 0.886 93 E CA -0.558 55.722 56.400 -0.200 0.000 0.752 93 E CB 1.154 30.823 29.700 -0.051 0.000 1.133 93 E HN 0.525 nan 8.360 nan 0.000 0.414 94 F N 2.889 122.834 119.950 -0.008 0.000 2.396 94 F HA 0.428 4.955 4.527 -0.000 0.000 0.343 94 F C 0.649 176.425 175.800 -0.040 0.000 1.104 94 F CA -0.399 57.579 58.000 -0.037 0.000 1.161 94 F CB 1.009 39.984 39.000 -0.041 0.000 1.146 94 F HN 0.227 nan 8.300 nan 0.000 0.522 95 R N 1.417 121.980 120.500 0.106 0.000 2.628 95 R HA 0.274 4.614 4.340 -0.000 0.000 0.288 95 R C -0.991 175.298 176.300 -0.019 0.000 0.980 95 R CA -1.073 55.050 56.100 0.039 0.000 0.891 95 R CB 2.086 32.397 30.300 0.018 0.000 1.188 95 R HN 0.630 nan 8.270 nan 0.000 0.450 96 Q N 2.795 122.582 119.800 -0.022 0.000 2.297 96 Q HA 0.093 4.433 4.340 -0.000 0.000 0.267 96 Q C -1.043 174.903 176.000 -0.090 0.000 1.006 96 Q CA 0.184 55.949 55.803 -0.064 0.000 0.896 96 Q CB 0.938 29.650 28.738 -0.043 0.000 1.186 96 Q HN 0.487 nan 8.270 nan 0.000 0.392 97 Q N 2.936 122.638 119.800 -0.164 0.000 2.352 97 Q HA 0.206 4.546 4.340 -0.000 0.000 0.270 97 Q C -2.159 173.695 176.000 -0.243 0.000 1.006 97 Q CA -0.697 54.994 55.803 -0.186 0.000 0.880 97 Q CB 1.712 30.282 28.738 -0.279 0.000 1.392 97 Q HN 0.659 nan 8.270 nan 0.000 0.401 98 D N 3.655 123.976 120.400 -0.133 0.000 2.347 98 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 98 D C 0.270 176.480 176.300 -0.151 0.000 1.149 98 D CA -0.082 53.855 54.000 -0.105 0.000 0.850 98 D CB 0.853 41.677 40.800 0.040 0.000 1.061 98 D HN 0.776 nan 8.370 nan 0.000 0.487 99 L N 3.066 124.050 121.223 -0.398 0.000 2.465 99 L HA -0.020 4.320 4.340 -0.000 0.000 0.224 99 L C 1.206 178.003 176.870 -0.121 0.000 1.145 99 L CA 0.366 54.946 54.840 -0.434 0.000 0.834 99 L CB -0.261 41.301 42.059 -0.828 0.000 0.944 99 L HN 0.405 nan 8.230 nan 0.000 0.451 100 F N -1.053 119.008 119.950 0.185 0.000 2.797 100 F HA 0.065 4.592 4.527 -0.000 0.000 0.302 100 F C 0.757 176.676 175.800 0.198 0.000 1.130 100 F CA 0.003 58.130 58.000 0.211 0.000 1.387 100 F CB -0.037 39.061 39.000 0.163 0.000 1.107 100 F HN -0.030 nan 8.300 nan 0.000 0.577 101 D N -0.561 120.028 120.400 0.315 0.000 2.552 101 D HA 0.109 4.749 4.640 -0.000 0.000 0.285 101 D C -1.721 174.746 176.300 0.279 0.000 1.206 101 D CA -0.116 54.037 54.000 0.254 0.000 0.826 101 D CB 0.120 41.037 40.800 0.195 0.000 1.179 101 D HN 0.064 nan 8.370 nan 0.000 0.508 102 W N 2.361 123.690 121.300 0.048 0.000 2.968 102 W HA 0.529 5.189 4.660 -0.000 0.000 0.337 102 W C -1.654 174.873 176.519 0.013 0.000 1.060 102 W CA -0.673 56.678 57.345 0.010 0.000 1.240 102 W CB 1.570 31.008 29.460 -0.036 0.000 1.370 102 W HN -0.074 nan 8.180 nan 0.000 0.459 103 T N 8.342 122.710 114.554 -0.310 0.000 2.833 103 T HA 0.383 4.733 4.350 -0.000 0.000 0.297 103 T C -2.361 172.000 174.700 -0.566 0.000 1.015 103 T CA -0.992 60.823 62.100 -0.475 0.000 0.963 103 T CB 1.427 70.188 68.868 -0.179 0.000 0.955 103 T HN 0.194 nan 8.240 nan 0.000 0.449 104 P HA 0.352 nan 4.420 nan 0.000 0.274 104 P C 0.085 177.337 177.300 -0.080 0.000 1.246 104 P CA -0.236 62.682 63.100 -0.303 0.000 0.795 104 P CB 1.124 32.704 31.700 -0.201 0.000 1.006 105 D N -0.701 119.737 120.400 0.063 0.000 2.389 105 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 105 D C 0.753 177.012 176.300 -0.068 0.000 1.055 105 D CA 0.525 54.527 54.000 0.003 0.000 0.856 105 D CB 0.537 41.367 40.800 0.049 0.000 0.957 105 D HN 0.435 nan 8.370 nan 0.000 0.509 106 R N -1.564 118.867 120.500 -0.115 0.000 2.907 106 R HA 0.461 4.801 4.340 -0.000 0.000 0.266 106 R C -1.323 174.784 176.300 -0.322 0.000 1.031 106 R CA -0.843 55.090 56.100 -0.277 0.000 0.904 106 R CB 0.851 30.899 30.300 -0.421 0.000 1.358 106 R HN -0.246 nan 8.270 nan 0.000 0.438 107 Q N -0.442 119.126 119.800 -0.387 0.000 2.359 107 Q HA 0.529 4.869 4.340 -0.000 0.000 0.275 107 Q C -1.020 174.861 176.000 -0.199 0.000 1.082 107 Q CA -0.844 54.892 55.803 -0.112 0.000 0.849 107 Q CB 2.521 31.247 28.738 -0.020 0.000 1.377 107 Q HN 0.405 nan 8.270 nan 0.000 0.452 108 W N 0.023 121.362 121.300 0.065 0.000 3.029 108 W HA 0.220 4.879 4.660 -0.000 0.000 0.339 108 W C 0.057 176.621 176.519 0.074 0.000 1.198 108 W CA -0.466 56.919 57.345 0.068 0.000 1.148 108 W CB 1.736 31.247 29.460 0.085 0.000 1.451 108 W HN 0.718 nan 8.180 nan 0.000 0.564 109 D N 0.988 121.560 120.400 0.286 0.000 2.224 109 D HA 0.131 4.770 4.640 -0.000 0.000 0.205 109 D C 0.446 176.869 176.300 0.205 0.000 0.965 109 D CA 1.038 55.151 54.000 0.189 0.000 0.852 109 D CB 0.642 41.526 40.800 0.140 0.000 0.947 109 D HN 0.221 nan 8.370 nan 0.000 0.494 110 A N -0.042 122.924 122.820 0.242 0.000 2.574 110 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 110 A C -1.244 176.459 177.584 0.199 0.000 1.062 110 A CA -0.590 51.572 52.037 0.207 0.000 0.686 110 A CB 1.845 20.943 19.000 0.164 0.000 1.285 110 A HN -0.107 nan 8.150 nan 0.000 0.403 111 V N 1.283 121.311 119.914 0.191 0.000 2.588 111 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 111 V C -1.135 175.049 176.094 0.149 0.000 1.042 111 V CA -0.403 61.989 62.300 0.154 0.000 0.877 111 V CB 1.540 33.471 31.823 0.179 0.000 0.996 111 V HN 0.892 nan 8.190 nan 0.000 0.425 112 F N 6.292 126.226 119.950 -0.027 0.000 2.547 112 F HA 0.873 5.399 4.527 -0.000 0.000 0.316 112 F C -1.211 174.570 175.800 -0.031 0.000 1.121 112 F CA -1.195 56.723 58.000 -0.138 0.000 0.911 112 F CB 1.708 40.660 39.000 -0.081 0.000 1.179 112 F HN 0.475 nan 8.300 nan 0.000 0.443 113 F N 3.100 122.482 119.950 -0.947 0.000 2.588 113 F HA 0.906 5.433 4.527 -0.000 0.000 0.310 113 F C -1.109 174.021 175.800 -1.115 0.000 1.082 113 F CA -1.430 56.098 58.000 -0.787 0.000 0.929 113 F CB 1.298 40.090 39.000 -0.348 0.000 1.254 113 F HN 0.620 nan 8.300 nan 0.000 0.455 114 A N 0.924 123.441 122.820 -0.505 0.000 2.330 114 A HA 0.691 5.010 4.320 -0.000 0.000 0.313 114 A C -0.656 176.957 177.584 0.047 0.000 1.124 114 A CA -0.874 50.908 52.037 -0.425 0.000 0.774 114 A CB -0.235 18.420 19.000 -0.575 0.000 1.198 114 A HN 1.133 nan 8.150 nan 0.000 0.465 115 H N -0.380 118.721 119.070 0.053 0.000 2.862 115 H HA -0.180 4.376 4.556 -0.000 0.000 0.290 115 H C 0.548 175.998 175.328 0.202 0.000 1.211 115 H CA 1.823 57.938 56.048 0.112 0.000 1.140 115 H CB -1.038 28.829 29.762 0.174 0.000 1.341 115 H HN 0.868 nan 8.280 nan 0.000 0.392 116 W N -0.063 121.222 121.300 -0.026 0.000 2.644 116 W HA 0.016 4.676 4.660 -0.000 0.000 0.279 116 W C 1.578 177.939 176.519 -0.263 0.000 1.164 116 W CA 0.559 57.815 57.345 -0.149 0.000 1.457 116 W CB -0.262 28.979 29.460 -0.365 0.000 1.087 116 W HN 0.276 nan 8.180 nan 0.000 0.573 117 L N 2.640 123.555 121.223 -0.514 0.000 2.079 117 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 117 L C 2.526 179.090 176.870 -0.511 0.000 1.081 117 L CA 2.691 57.159 54.840 -0.619 0.000 0.752 117 L CB -1.256 40.611 42.059 -0.320 0.000 0.896 117 L HN 0.042 nan 8.230 nan 0.000 0.433 118 A N -2.013 120.523 122.820 -0.473 0.000 2.121 118 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 118 A C 1.725 178.926 177.584 -0.639 0.000 1.154 118 A CA 1.238 52.965 52.037 -0.517 0.000 0.679 118 A CB -0.809 17.828 19.000 -0.604 0.000 0.795 118 A HN 0.659 nan 8.150 nan 0.000 0.458 119 H N -1.041 117.744 119.070 -0.476 0.000 2.526 119 H HA 0.229 4.785 4.556 -0.000 0.000 0.274 119 H C -0.392 174.612 175.328 -0.541 0.000 0.999 119 H CA 0.188 55.956 56.048 -0.467 0.000 1.157 119 H CB -0.085 29.392 29.762 -0.476 0.000 1.407 119 H HN 0.187 nan 8.280 nan 0.000 0.568 120 V N 5.489 125.088 119.914 -0.525 0.000 2.333 120 V HA 0.167 4.287 4.120 -0.000 0.000 0.274 120 V C -1.859 174.186 176.094 -0.082 0.000 1.028 120 V CA -1.597 60.536 62.300 -0.279 0.000 0.851 120 V CB 1.769 33.313 31.823 -0.465 0.000 1.000 120 V HN 0.102 nan 8.190 nan 0.000 0.456 121 P HA 0.189 nan 4.420 nan 0.000 0.274 121 P C 0.199 177.525 177.300 0.043 0.000 1.246 121 P CA -0.246 62.828 63.100 -0.043 0.000 0.795 121 P CB 1.248 32.894 31.700 -0.091 0.000 1.006 122 D N 0.347 120.756 120.400 0.016 0.000 2.221 122 D HA -0.159 4.480 4.640 -0.000 0.000 0.204 122 D C 1.230 177.592 176.300 0.103 0.000 0.982 122 D CA 1.366 55.384 54.000 0.030 0.000 0.857 122 D CB -0.363 40.405 40.800 -0.053 0.000 0.934 122 D HN 0.541 nan 8.370 nan 0.000 0.475 123 D N -0.599 119.841 120.400 0.067 0.000 2.349 123 D HA -0.087 4.553 4.640 -0.000 0.000 0.224 123 D C 1.316 177.687 176.300 0.118 0.000 1.029 123 D CA 0.274 54.321 54.000 0.078 0.000 0.879 123 D CB 0.018 40.840 40.800 0.036 0.000 0.906 123 D HN 0.063 nan 8.370 nan 0.000 0.528 124 R N -0.985 119.607 120.500 0.153 0.000 2.476 124 R HA 0.160 4.500 4.340 -0.000 0.000 0.276 124 R C 1.208 177.715 176.300 0.344 0.000 0.941 124 R CA -0.342 55.883 56.100 0.207 0.000 1.088 124 R CB -0.518 29.857 30.300 0.125 0.000 1.216 124 R HN 0.180 nan 8.270 nan 0.000 0.533 125 F N 2.565 122.633 119.950 0.197 0.000 2.113 125 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 125 F C 2.445 178.500 175.800 0.424 0.000 1.103 125 F CA 1.915 60.091 58.000 0.294 0.000 1.248 125 F CB 0.169 39.291 39.000 0.202 0.000 0.999 125 F HN 0.031 nan 8.300 nan 0.000 0.475 126 E N 0.273 120.771 120.200 0.496 0.000 2.051 126 E HA -0.200 4.149 4.350 -0.000 0.000 0.192 126 E C 2.228 179.001 176.600 0.288 0.000 0.991 126 E CA 1.162 57.791 56.400 0.380 0.000 0.799 126 E CB -0.382 29.501 29.700 0.306 0.000 0.748 126 E HN 0.427 nan 8.360 nan 0.000 0.449 127 A N 0.478 123.454 122.820 0.259 0.000 1.933 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 127 A C 2.022 179.728 177.584 0.204 0.000 1.175 127 A CA 1.311 53.472 52.037 0.208 0.000 0.628 127 A CB -0.901 18.222 19.000 0.204 0.000 0.814 127 A HN 0.550 nan 8.150 nan 0.000 0.444 128 F N -0.910 119.100 119.950 0.099 0.000 2.102 128 F HA -0.167 4.359 4.527 -0.000 0.000 0.298 128 F C 1.894 177.613 175.800 -0.135 0.000 1.105 128 F CA 1.641 59.625 58.000 -0.027 0.000 1.239 128 F CB -0.555 38.363 39.000 -0.137 0.000 0.991 128 F HN 0.367 nan 8.300 nan 0.000 0.474 129 W N 1.166 122.305 121.300 -0.268 0.000 2.465 129 W HA -0.060 4.600 4.660 -0.000 0.000 0.268 129 W C 2.337 178.827 176.519 -0.049 0.000 1.242 129 W CA 1.296 58.464 57.345 -0.295 0.000 1.248 129 W CB -0.359 28.974 29.460 -0.212 0.000 1.118 129 W HN 0.103 nan 8.180 nan 0.000 0.587 130 E N -0.359 119.940 120.200 0.165 0.000 2.051 130 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 130 E C 2.194 178.781 176.600 -0.021 0.000 0.991 130 E CA 1.778 58.244 56.400 0.110 0.000 0.799 130 E CB -0.366 29.379 29.700 0.074 0.000 0.748 130 E HN 0.079 nan 8.360 nan 0.000 0.449 131 S N 0.265 115.867 115.700 -0.163 0.000 2.355 131 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 131 S C 2.213 176.586 174.600 -0.379 0.000 1.031 131 S CA 0.811 58.781 58.200 -0.383 0.000 0.993 131 S CB -0.176 62.688 63.200 -0.560 0.000 0.859 131 S HN 0.049 nan 8.310 nan 0.000 0.453 132 V N 2.292 121.988 119.914 -0.363 0.000 2.282 132 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 132 V C 2.538 178.722 176.094 0.150 0.000 1.057 132 V CA 2.154 64.332 62.300 -0.202 0.000 1.032 132 V CB -0.681 30.770 31.823 -0.621 0.000 0.645 132 V HN 0.418 nan 8.190 nan 0.000 0.447 133 R N 0.731 121.421 120.500 0.317 0.000 2.083 133 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 133 R C 2.561 178.942 176.300 0.135 0.000 1.137 133 R CA 2.139 58.468 56.100 0.382 0.000 0.951 133 R CB -0.494 29.969 30.300 0.271 0.000 0.851 133 R HN 0.638 nan 8.270 nan 0.000 0.434 134 S N -0.415 115.301 115.700 0.026 0.000 2.442 134 S HA -0.034 4.436 4.470 -0.000 0.000 0.236 134 S C 1.851 176.464 174.600 0.023 0.000 1.007 134 S CA 0.866 59.053 58.200 -0.023 0.000 0.965 134 S CB 0.008 63.148 63.200 -0.100 0.000 0.773 134 S HN 0.475 nan 8.310 nan 0.000 0.504 135 A N 0.691 123.557 122.820 0.076 0.000 2.208 135 A HA 0.464 4.784 4.320 -0.000 0.000 0.209 135 A C 0.686 178.464 177.584 0.323 0.000 1.161 135 A CA 0.063 52.257 52.037 0.262 0.000 0.782 135 A CB -0.191 19.009 19.000 0.334 0.000 0.816 135 A HN 0.418 nan 8.150 nan 0.000 0.477 136 V N 1.235 121.293 119.914 0.241 0.000 2.385 136 V HA 0.512 4.632 4.120 -0.000 0.000 0.269 136 V C 0.792 176.980 176.094 0.156 0.000 1.043 136 V CA -0.555 61.894 62.300 0.248 0.000 0.906 136 V CB 0.379 32.375 31.823 0.288 0.000 0.995 136 V HN 0.461 nan 8.190 nan 0.000 0.467 137 A N 7.725 130.634 122.820 0.148 0.000 2.366 137 A HA 0.607 4.927 4.320 -0.000 0.000 0.249 137 A C -2.288 175.333 177.584 0.062 0.000 1.084 137 A CA -1.314 50.769 52.037 0.077 0.000 0.794 137 A CB -0.271 18.765 19.000 0.060 0.000 1.034 137 A HN 0.696 nan 8.150 nan 0.000 0.491 138 P HA 0.245 nan 4.420 nan 0.000 0.261 138 P C 0.904 178.226 177.300 0.036 0.000 1.183 138 P CA 1.913 65.025 63.100 0.021 0.000 0.761 138 P CB 0.470 32.172 31.700 0.005 0.000 0.785 139 G N 1.917 110.742 108.800 0.041 0.000 2.176 139 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 139 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 139 G C 0.571 175.520 174.900 0.081 0.000 0.979 139 G CA -0.188 44.944 45.100 0.053 0.000 0.641 139 G HN 0.890 nan 8.290 nan 0.000 0.530 140 G N -1.087 107.777 108.800 0.105 0.000 2.522 140 G HA2 0.837 4.797 3.960 -0.000 0.000 0.304 140 G HA3 0.837 4.797 3.960 -0.000 0.000 0.304 140 G C 0.036 175.048 174.900 0.186 0.000 1.210 140 G CA 0.314 45.502 45.100 0.147 0.000 0.960 140 G HN 1.633 nan 8.290 nan 0.000 0.497 141 V N -2.825 117.215 119.914 0.211 0.000 3.078 141 V HA 0.819 4.939 4.120 -0.000 0.000 0.311 141 V C -0.724 175.528 176.094 0.264 0.000 1.138 141 V CA -1.014 61.434 62.300 0.248 0.000 1.007 141 V CB 1.703 33.639 31.823 0.189 0.000 1.045 141 V HN 0.599 nan 8.190 nan 0.000 0.432 142 V N 2.058 122.142 119.914 0.283 0.000 2.417 142 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 142 V C -0.175 175.973 176.094 0.090 0.000 1.024 142 V CA -0.272 62.147 62.300 0.199 0.000 0.861 142 V CB 1.275 33.245 31.823 0.246 0.000 0.985 142 V HN 1.037 nan 8.190 nan 0.000 0.436 143 E N 4.033 124.227 120.200 -0.010 0.000 2.238 143 E HA 0.728 5.078 4.350 -0.000 0.000 0.267 143 E C -1.430 174.832 176.600 -0.563 0.000 0.887 143 E CA -0.503 55.802 56.400 -0.158 0.000 0.769 143 E CB 2.761 32.554 29.700 0.155 0.000 1.187 143 E HN 0.611 nan 8.360 nan 0.000 0.416 144 F N -0.940 118.448 119.950 -0.937 0.000 2.643 144 F HA 0.745 5.272 4.527 -0.000 0.000 0.314 144 F C -1.413 173.728 175.800 -1.098 0.000 1.096 144 F CA -1.109 56.120 58.000 -1.285 0.000 0.953 144 F CB 0.731 38.938 39.000 -1.322 0.000 1.345 144 F HN 0.124 nan 8.300 nan 0.000 0.468 145 V N 1.179 120.649 119.914 -0.740 0.000 2.680 145 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 145 V C -1.129 174.737 176.094 -0.379 0.000 1.052 145 V CA -0.287 61.708 62.300 -0.509 0.000 0.908 145 V CB 1.675 33.196 31.823 -0.503 0.000 1.001 145 V HN 0.917 nan 8.190 nan 0.000 0.431 146 D N 0.190 120.435 120.400 -0.259 0.000 2.692 146 D HA 0.357 4.997 4.640 -0.000 0.000 0.290 146 D C -0.877 175.369 176.300 -0.091 0.000 1.281 146 D CA -0.215 53.573 54.000 -0.354 0.000 0.804 146 D CB 2.502 43.231 40.800 -0.119 0.000 1.331 146 D HN 0.521 nan 8.370 nan 0.000 0.432 147 V N -0.973 118.878 119.914 -0.106 0.000 3.237 147 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 147 V C 0.265 176.300 176.094 -0.099 0.000 1.096 147 V CA 0.238 62.414 62.300 -0.206 0.000 1.130 147 V CB 1.138 32.678 31.823 -0.472 0.000 1.048 147 V HN 0.588 nan 8.190 nan 0.000 0.484 148 T N 0.347 114.907 114.554 0.010 0.000 2.778 148 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 148 T C -1.623 173.219 174.700 0.237 0.000 1.144 148 T CA -0.488 61.687 62.100 0.125 0.000 1.010 148 T CB 1.961 70.880 68.868 0.084 0.000 1.325 148 T HN 1.006 nan 8.240 nan 0.000 0.515 149 D N 0.514 121.019 120.400 0.176 0.000 2.433 149 D HA 0.310 4.950 4.640 -0.000 0.000 0.236 149 D C -0.670 175.677 176.300 0.078 0.000 1.026 149 D CA -0.337 53.732 54.000 0.114 0.000 0.884 149 D CB 1.407 42.257 40.800 0.084 0.000 1.384 149 D HN 0.560 nan 8.370 nan 0.000 0.477 150 H N 1.702 120.769 119.070 -0.006 0.000 3.038 150 H HA -0.073 4.483 4.556 -0.000 0.000 0.338 150 H C 0.976 176.299 175.328 -0.007 0.000 1.041 150 H CA 0.924 56.967 56.048 -0.009 0.000 1.394 150 H CB 1.040 30.787 29.762 -0.026 0.000 1.357 150 H HN 0.513 nan 8.280 nan 0.000 0.600 151 E N 4.212 124.178 120.200 -0.390 0.000 2.268 151 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 151 E C 1.220 177.791 176.600 -0.048 0.000 0.995 151 E CA 0.583 56.867 56.400 -0.192 0.000 0.836 151 E CB 0.236 29.783 29.700 -0.256 0.000 0.763 151 E HN 0.640 nan 8.360 nan 0.000 0.491 152 R N -0.338 120.224 120.500 0.103 0.000 2.317 152 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 152 R C 2.226 178.583 176.300 0.095 0.000 0.914 152 R CA -0.162 56.016 56.100 0.130 0.000 1.060 152 R CB 0.131 30.549 30.300 0.197 0.000 1.015 152 R HN -0.008 nan 8.270 nan 0.000 0.498 153 R N 0.881 121.441 120.500 0.100 0.000 2.073 153 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 153 R C 1.906 178.207 176.300 0.001 0.000 1.134 153 R CA 1.245 57.364 56.100 0.033 0.000 0.952 153 R CB -0.190 30.115 30.300 0.009 0.000 0.850 153 R HN 0.096 nan 8.270 nan 0.000 0.433 154 L N 1.687 122.911 121.223 0.002 0.000 2.043 154 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 154 L C 1.618 178.482 176.870 -0.010 0.000 1.075 154 L CA 1.937 56.771 54.840 -0.009 0.000 0.752 154 L CB -0.370 41.683 42.059 -0.010 0.000 0.891 154 L HN 0.241 nan 8.230 nan 0.000 0.432 155 E N -1.747 118.451 120.200 -0.003 0.000 2.170 155 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 155 E C 2.119 178.716 176.600 -0.006 0.000 0.981 155 E CA 0.597 56.994 56.400 -0.004 0.000 0.830 155 E CB -0.104 29.596 29.700 -0.000 0.000 0.775 155 E HN 0.594 nan 8.360 nan 0.000 0.470 156 Q N 0.803 120.600 119.800 -0.004 0.000 2.096 156 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 156 Q C 2.257 178.245 176.000 -0.020 0.000 0.982 156 Q CA 1.462 57.257 55.803 -0.013 0.000 0.850 156 Q CB -0.068 28.660 28.738 -0.017 0.000 0.901 156 Q HN 0.293 nan 8.270 nan 0.000 0.422 157 Q N 0.827 120.613 119.800 -0.023 0.000 2.046 157 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 157 Q C -0.041 175.946 176.000 -0.022 0.000 0.975 157 Q CA 1.280 57.066 55.803 -0.028 0.000 0.836 157 Q CB 0.146 28.864 28.738 -0.033 0.000 0.896 157 Q HN 0.214 nan 8.270 nan 0.000 0.428 158 D N 1.099 121.488 120.400 -0.019 0.000 2.737 158 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 158 D C -1.634 174.655 176.300 -0.017 0.000 1.157 158 D CA 0.865 54.856 54.000 -0.016 0.000 0.694 158 D CB -1.153 39.638 40.800 -0.014 0.000 1.021 158 D HN 0.374 nan 8.370 nan 0.000 0.420 159 D N -0.567 119.822 120.400 -0.019 0.000 2.373 159 D HA 0.315 4.955 4.640 -0.000 0.000 0.227 159 D C 1.193 177.482 176.300 -0.018 0.000 1.091 159 D CA 0.108 54.096 54.000 -0.019 0.000 0.840 159 D CB 0.986 41.773 40.800 -0.021 0.000 1.060 159 D HN 0.071 nan 8.370 nan 0.000 0.502 160 S N 2.600 118.291 115.700 -0.016 0.000 2.561 160 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 160 S C 0.455 175.046 174.600 -0.015 0.000 0.977 160 S CA 0.213 58.404 58.200 -0.015 0.000 0.926 160 S CB -0.027 63.166 63.200 -0.012 0.000 0.769 160 S HN 0.506 nan 8.310 nan 0.000 0.533 161 E N 2.381 122.571 120.200 -0.016 0.000 3.303 161 E HA 0.306 4.655 4.350 -0.000 0.000 0.215 161 E C -2.894 173.695 176.600 -0.018 0.000 1.181 161 E CA -2.217 54.174 56.400 -0.016 0.000 0.998 161 E CB 0.928 30.620 29.700 -0.014 0.000 1.312 161 E HN 0.341 nan 8.360 nan 0.000 0.412 162 P HA -0.102 nan 4.420 nan 0.000 0.260 162 P C -0.348 176.941 177.300 -0.019 0.000 1.185 162 P CA 0.203 63.292 63.100 -0.019 0.000 0.763 162 P CB 0.443 32.130 31.700 -0.021 0.000 0.776 163 E N 3.115 123.305 120.200 -0.017 0.000 2.259 163 E HA 0.115 4.465 4.350 -0.000 0.000 0.281 163 E C -0.022 176.570 176.600 -0.014 0.000 1.037 163 E CA -0.130 56.259 56.400 -0.018 0.000 0.854 163 E CB 0.510 30.200 29.700 -0.018 0.000 1.051 163 E HN 0.109 nan 8.360 nan 0.000 0.409 164 V N 3.584 123.486 119.914 -0.019 0.000 3.621 164 V HA 0.350 4.470 4.120 -0.000 0.000 0.285 164 V C 0.411 176.498 176.094 -0.013 0.000 1.346 164 V CA 0.735 63.025 62.300 -0.016 0.000 1.104 164 V CB -0.272 31.533 31.823 -0.031 0.000 0.913 164 V HN 0.761 nan 8.190 nan 0.000 0.432 165 A N 0.629 123.439 122.820 -0.017 0.000 2.293 165 A HA 0.732 5.052 4.320 -0.000 0.000 0.302 165 A C -0.422 177.156 177.584 -0.010 0.000 1.119 165 A CA -0.141 51.885 52.037 -0.018 0.000 0.823 165 A CB 1.286 20.268 19.000 -0.030 0.000 1.097 165 A HN 0.570 nan 8.150 nan 0.000 0.491 166 V N -0.525 119.380 119.914 -0.014 0.000 3.040 166 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 166 V C -0.388 175.678 176.094 -0.047 0.000 1.115 166 V CA -1.084 61.207 62.300 -0.015 0.000 0.998 166 V CB 1.695 33.525 31.823 0.012 0.000 1.042 166 V HN 1.038 nan 8.190 nan 0.000 0.433 167 R N 2.117 122.592 120.500 -0.042 0.000 2.460 167 R HA 0.664 5.004 4.340 -0.000 0.000 0.303 167 R C -0.823 175.438 176.300 -0.064 0.000 0.968 167 R CA -0.739 55.328 56.100 -0.056 0.000 0.889 167 R CB 1.213 31.492 30.300 -0.035 0.000 1.123 167 R HN 0.855 nan 8.270 nan 0.000 0.455 168 R N 2.118 122.558 120.500 -0.099 0.000 2.670 168 R HA 0.398 4.738 4.340 -0.000 0.000 0.289 168 R C -1.079 175.284 176.300 0.104 0.000 0.965 168 R CA -0.768 55.291 56.100 -0.069 0.000 0.899 168 R CB 2.438 32.511 30.300 -0.380 0.000 1.173 168 R HN 0.646 nan 8.270 nan 0.000 0.456 169 T N 2.659 117.299 114.554 0.144 0.000 2.840 169 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 169 T C 0.776 175.592 174.700 0.192 0.000 0.991 169 T CA -0.681 61.520 62.100 0.168 0.000 0.964 169 T CB 1.471 70.387 68.868 0.080 0.000 0.954 169 T HN 0.195 nan 8.240 nan 0.000 0.438 170 L N 1.843 123.211 121.223 0.242 0.000 2.475 170 L HA 0.214 4.554 4.340 -0.000 0.000 0.212 170 L C 2.048 178.974 176.870 0.094 0.000 1.204 170 L CA -0.483 54.457 54.840 0.166 0.000 0.843 170 L CB 0.250 42.419 42.059 0.183 0.000 1.360 170 L HN 0.566 nan 8.230 nan 0.000 0.527 171 Q N 0.796 120.633 119.800 0.062 0.000 1.994 171 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 171 Q C 1.404 177.429 176.000 0.042 0.000 0.976 171 Q CA 1.787 57.615 55.803 0.042 0.000 0.828 171 Q CB -0.522 28.230 28.738 0.025 0.000 0.894 171 Q HN 0.732 nan 8.270 nan 0.000 0.432 172 D N -1.263 119.164 120.400 0.046 0.000 2.424 172 D HA -0.102 4.538 4.640 -0.000 0.000 0.221 172 D C 1.086 177.411 176.300 0.040 0.000 0.978 172 D CA 1.324 55.349 54.000 0.041 0.000 0.971 172 D CB -0.702 40.128 40.800 0.049 0.000 0.869 172 D HN 0.468 nan 8.370 nan 0.000 0.506 173 G N -0.504 108.324 108.800 0.048 0.000 2.225 173 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.254 173 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.254 173 G C 0.462 175.379 174.900 0.028 0.000 0.988 173 G CA 0.072 45.193 45.100 0.034 0.000 0.625 173 G HN 0.560 nan 8.290 nan 0.000 0.527 174 R N 0.867 121.397 120.500 0.050 0.000 2.679 174 R HA 0.476 4.816 4.340 -0.000 0.000 0.268 174 R C 0.402 176.696 176.300 -0.011 0.000 1.044 174 R CA 0.991 57.083 56.100 -0.014 0.000 1.105 174 R CB 0.856 31.193 30.300 0.061 0.000 0.989 174 R HN 0.314 nan 8.270 nan 0.000 0.447 175 S N 2.403 117.938 115.700 -0.274 0.000 2.542 175 S HA 0.704 5.174 4.470 -0.000 0.000 0.293 175 S C -1.379 172.960 174.600 -0.435 0.000 1.089 175 S CA -0.701 57.402 58.200 -0.161 0.000 0.961 175 S CB 0.755 63.889 63.200 -0.110 0.000 1.062 175 S HN 0.388 nan 8.310 nan 0.000 0.483 176 F N 1.615 121.540 119.950 -0.041 0.000 2.591 176 F HA 0.530 5.057 4.527 -0.000 0.000 0.309 176 F C 0.236 175.940 175.800 -0.160 0.000 1.098 176 F CA -0.904 57.052 58.000 -0.074 0.000 0.937 176 F CB 2.011 40.989 39.000 -0.037 0.000 1.250 176 F HN 0.419 nan 8.300 nan 0.000 0.447 177 R N 3.297 123.824 120.500 0.045 0.000 2.349 177 R HA 0.744 5.083 4.340 -0.000 0.000 0.299 177 R C -0.571 175.709 176.300 -0.034 0.000 1.027 177 R CA -0.584 55.502 56.100 -0.022 0.000 0.958 177 R CB 1.272 31.558 30.300 -0.023 0.000 1.047 177 R HN 0.712 nan 8.270 nan 0.000 0.468 178 I N -1.758 118.763 120.570 -0.081 0.000 3.108 178 I HA 0.545 4.715 4.170 -0.000 0.000 0.312 178 I C -0.619 175.511 176.117 0.022 0.000 1.095 178 I CA -1.392 59.888 61.300 -0.033 0.000 1.000 178 I CB 1.849 39.783 38.000 -0.109 0.000 1.229 178 I HN 0.141 nan 8.210 nan 0.000 0.454 179 V N 2.392 122.356 119.914 0.084 0.000 2.546 179 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 179 V C -0.085 176.048 176.094 0.065 0.000 1.050 179 V CA -0.112 62.218 62.300 0.049 0.000 0.981 179 V CB 0.942 32.766 31.823 0.001 0.000 0.990 179 V HN 0.722 nan 8.190 nan 0.000 0.474 180 K N 3.815 124.196 120.400 -0.032 0.000 2.834 180 K HA 0.412 4.732 4.320 -0.000 0.000 0.259 180 K C -1.598 174.961 176.600 -0.069 0.000 1.158 180 K CA -0.171 56.044 56.287 -0.120 0.000 1.068 180 K CB 1.260 33.754 32.500 -0.010 0.000 1.324 180 K HN 0.400 nan 8.250 nan 0.000 0.552 181 V N 5.035 124.858 119.914 -0.152 0.000 2.333 181 V HA 0.492 4.612 4.120 -0.000 0.000 0.274 181 V C -0.160 175.882 176.094 -0.088 0.000 1.028 181 V CA -0.641 61.626 62.300 -0.055 0.000 0.851 181 V CB 0.333 32.106 31.823 -0.084 0.000 1.000 181 V HN 0.472 nan 8.190 nan 0.000 0.456 182 F N 4.516 124.417 119.950 -0.082 0.000 2.427 182 F HA 0.547 5.074 4.527 -0.000 0.000 0.352 182 F C 0.978 176.744 175.800 -0.057 0.000 1.100 182 F CA -0.029 57.931 58.000 -0.067 0.000 1.191 182 F CB 0.793 39.759 39.000 -0.056 0.000 1.128 182 F HN 0.321 nan 8.300 nan 0.000 0.533 183 R N 1.739 122.292 120.500 0.088 0.000 2.532 183 R HA 0.334 4.674 4.340 -0.000 0.000 0.297 183 R C -0.603 175.734 176.300 0.061 0.000 0.984 183 R CA -0.813 55.314 56.100 0.045 0.000 0.884 183 R CB 2.018 32.321 30.300 0.004 0.000 1.182 183 R HN 0.746 nan 8.270 nan 0.000 0.442 184 S N 2.323 118.048 115.700 0.041 0.000 2.584 184 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 184 S C -1.717 172.897 174.600 0.022 0.000 1.346 184 S CA -0.934 57.282 58.200 0.026 0.000 1.018 184 S CB 0.974 64.168 63.200 -0.009 0.000 0.899 184 S HN 0.312 nan 8.310 nan 0.000 0.542 185 P HA -0.050 nan 4.420 nan 0.000 0.215 185 P C 1.566 178.868 177.300 0.003 0.000 1.153 185 P CA 1.966 65.074 63.100 0.014 0.000 0.853 185 P CB -0.246 31.455 31.700 0.002 0.000 0.788 186 A N -0.185 122.626 122.820 -0.015 0.000 1.930 186 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 186 A C 2.324 179.899 177.584 -0.015 0.000 1.175 186 A CA 1.731 53.757 52.037 -0.018 0.000 0.627 186 A CB -1.218 17.763 19.000 -0.032 0.000 0.815 186 A HN 0.234 nan 8.150 nan 0.000 0.443 187 E N -0.158 120.031 120.200 -0.018 0.000 2.072 187 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 187 E C 1.899 178.481 176.600 -0.030 0.000 0.985 187 E CA 0.917 57.297 56.400 -0.032 0.000 0.801 187 E CB -0.201 29.476 29.700 -0.039 0.000 0.750 187 E HN 0.599 nan 8.360 nan 0.000 0.452 188 L N 0.493 121.722 121.223 0.009 0.000 2.056 188 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 188 L C 2.641 179.529 176.870 0.030 0.000 1.078 188 L CA 1.498 56.370 54.840 0.053 0.000 0.749 188 L CB -0.426 41.727 42.059 0.156 0.000 0.901 188 L HN 0.222 nan 8.230 nan 0.000 0.433 189 T N -0.923 113.642 114.554 0.019 0.000 2.684 189 T HA -0.279 4.070 4.350 -0.000 0.000 0.267 189 T C 1.761 176.466 174.700 0.009 0.000 1.036 189 T CA 1.765 63.871 62.100 0.010 0.000 1.148 189 T CB -0.172 68.700 68.868 0.007 0.000 0.863 189 T HN 0.397 nan 8.240 nan 0.000 0.436 190 E N 0.876 121.076 120.200 0.000 0.000 2.051 190 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 190 E C 2.419 179.021 176.600 0.004 0.000 0.991 190 E CA 0.972 57.372 56.400 0.000 0.000 0.799 190 E CB -0.000 29.692 29.700 -0.012 0.000 0.748 190 E HN 0.418 nan 8.360 nan 0.000 0.449 191 R N 0.015 120.507 120.500 -0.013 0.000 2.075 191 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 191 R C 2.634 178.970 176.300 0.061 0.000 1.126 191 R CA 1.129 57.228 56.100 -0.002 0.000 0.963 191 R CB -0.238 29.996 30.300 -0.110 0.000 0.858 191 R HN 0.258 nan 8.270 nan 0.000 0.435 192 L N -0.096 121.133 121.223 0.010 0.000 2.109 192 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 192 L C 2.267 179.213 176.870 0.127 0.000 1.086 192 L CA 1.127 55.928 54.840 -0.065 0.000 0.760 192 L CB -0.520 41.319 42.059 -0.366 0.000 0.910 192 L HN 0.199 nan 8.230 nan 0.000 0.437 193 T N 0.114 114.721 114.554 0.089 0.000 2.720 193 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 193 T C 1.930 176.682 174.700 0.087 0.000 1.037 193 T CA 1.418 63.576 62.100 0.097 0.000 1.144 193 T CB -0.209 68.693 68.868 0.056 0.000 0.864 193 T HN 0.445 nan 8.240 nan 0.000 0.444 194 A N 0.700 123.565 122.820 0.076 0.000 2.121 194 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 194 A C 1.947 179.586 177.584 0.092 0.000 1.154 194 A CA 0.791 52.869 52.037 0.068 0.000 0.679 194 A CB -0.549 18.484 19.000 0.055 0.000 0.795 194 A HN 0.511 nan 8.150 nan 0.000 0.458 195 L N -1.454 119.856 121.223 0.146 0.000 2.628 195 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 195 L C 1.484 178.422 176.870 0.112 0.000 1.137 195 L CA 0.520 55.473 54.840 0.187 0.000 0.909 195 L CB 0.025 42.262 42.059 0.297 0.000 1.137 195 L HN 0.543 nan 8.230 nan 0.000 0.470 196 G N -1.292 107.543 108.800 0.058 0.000 2.159 196 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.227 196 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.227 196 G C -0.356 174.438 174.900 -0.178 0.000 0.986 196 G CA -0.574 44.472 45.100 -0.091 0.000 0.651 196 G HN 0.239 nan 8.290 nan 0.000 0.523 197 W N 1.034 122.317 121.300 -0.029 0.000 2.448 197 W HA 0.703 5.363 4.660 -0.000 0.000 0.339 197 W C 0.516 177.025 176.519 -0.016 0.000 1.124 197 W CA -0.481 56.848 57.345 -0.025 0.000 1.262 197 W CB 1.407 30.818 29.460 -0.082 0.000 1.251 197 W HN 0.090 nan 8.180 nan 0.000 0.597 198 S N 1.763 117.607 115.700 0.240 0.000 2.429 198 S HA 0.552 5.022 4.470 -0.000 0.000 0.302 198 S C -0.904 173.793 174.600 0.162 0.000 1.115 198 S CA -0.617 57.673 58.200 0.151 0.000 1.095 198 S CB 0.415 63.673 63.200 0.097 0.000 0.987 198 S HN 0.410 nan 8.310 nan 0.000 0.474 199 C N 2.908 122.270 119.300 0.104 0.000 2.431 199 C HA 0.608 5.068 4.460 -0.000 0.000 0.321 199 C C 0.221 175.229 174.990 0.029 0.000 1.202 199 C CA -0.964 58.091 59.018 0.062 0.000 1.398 199 C CB 1.119 28.878 27.740 0.032 0.000 2.047 199 C HN 0.792 nan 8.230 nan 0.000 0.465 200 S N 2.196 117.905 115.700 0.015 0.000 2.532 200 S HA 0.494 4.964 4.470 -0.000 0.000 0.318 200 S C -0.358 174.226 174.600 -0.026 0.000 1.083 200 S CA -0.426 57.776 58.200 0.004 0.000 1.131 200 S CB 0.708 63.918 63.200 0.017 0.000 0.973 200 S HN 0.532 nan 8.310 nan 0.000 0.468 201 V N 3.978 123.873 119.914 -0.032 0.000 2.384 201 V HA 0.515 4.635 4.120 -0.000 0.000 0.287 201 V C -0.543 175.544 176.094 -0.012 0.000 1.020 201 V CA -0.667 61.600 62.300 -0.055 0.000 0.850 201 V CB 1.564 33.358 31.823 -0.049 0.000 0.987 201 V HN 0.718 nan 8.190 nan 0.000 0.436 202 D N 2.866 123.272 120.400 0.010 0.000 2.879 202 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 202 D C -0.540 175.800 176.300 0.068 0.000 1.171 202 D CA -0.482 53.539 54.000 0.035 0.000 0.868 202 D CB 2.836 43.658 40.800 0.037 0.000 1.598 202 D HN 0.633 nan 8.370 nan 0.000 0.497 203 E N 1.259 121.499 120.200 0.067 0.000 2.265 203 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 203 E C 0.898 177.575 176.600 0.129 0.000 1.067 203 E CA -0.231 56.233 56.400 0.106 0.000 0.900 203 E CB 0.770 30.518 29.700 0.080 0.000 1.017 203 E HN 0.312 nan 8.360 nan 0.000 0.431 204 V N 1.636 121.666 119.914 0.193 0.000 3.644 204 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 204 V C 0.110 176.361 176.094 0.260 0.000 1.277 204 V CA 0.150 62.561 62.300 0.185 0.000 1.096 204 V CB -0.329 31.599 31.823 0.174 0.000 0.828 204 V HN 0.684 nan 8.190 nan 0.000 0.446 205 H N -0.426 118.761 119.070 0.195 0.000 3.085 205 H HA 0.554 5.110 4.556 -0.000 0.000 0.356 205 H C -3.256 172.237 175.328 0.274 0.000 1.178 205 H CA -1.312 54.864 56.048 0.215 0.000 1.214 205 H CB 2.587 32.477 29.762 0.214 0.000 1.881 205 H HN -0.085 nan 8.280 nan 0.000 0.538 206 P HA 0.106 nan 4.420 nan 0.000 0.264 206 P C 0.661 178.097 177.300 0.227 0.000 1.193 206 P CA 2.030 65.163 63.100 0.056 0.000 0.763 206 P CB 0.597 32.254 31.700 -0.071 0.000 0.810 207 G N 1.276 110.138 108.800 0.103 0.000 2.212 207 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 207 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 207 G C -0.139 174.537 174.900 -0.372 0.000 0.978 207 G CA -0.298 44.751 45.100 -0.086 0.000 0.632 207 G HN 0.432 nan 8.290 nan 0.000 0.537 208 F N 0.077 120.158 119.950 0.219 0.000 2.551 208 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 208 F C 0.202 176.090 175.800 0.147 0.000 1.089 208 F CA -1.219 56.903 58.000 0.202 0.000 0.915 208 F CB 1.837 40.990 39.000 0.255 0.000 1.186 208 F HN 0.224 nan 8.300 nan 0.000 0.456 209 L N 0.633 122.010 121.223 0.256 0.000 2.301 209 L HA 0.718 5.057 4.340 -0.000 0.000 0.264 209 L C -1.757 175.173 176.870 0.100 0.000 1.016 209 L CA -1.514 53.421 54.840 0.158 0.000 0.821 209 L CB 1.412 43.515 42.059 0.073 0.000 1.346 209 L HN 0.611 nan 8.230 nan 0.000 0.429 210 Y N 0.240 120.499 120.300 -0.068 0.000 2.406 210 Y HA 0.827 5.377 4.550 -0.000 0.000 0.340 210 Y C -0.731 174.980 175.900 -0.315 0.000 0.975 210 Y CA -0.621 57.374 58.100 -0.174 0.000 1.056 210 Y CB 2.003 40.418 38.460 -0.076 0.000 1.210 210 Y HN 1.079 nan 8.280 nan 0.000 0.448 211 A N 3.443 125.850 122.820 -0.689 0.000 2.355 211 A HA 0.761 5.081 4.320 -0.000 0.000 0.317 211 A C -1.079 176.265 177.584 -0.400 0.000 1.094 211 A CA -0.646 50.977 52.037 -0.689 0.000 0.764 211 A CB 1.125 19.185 19.000 -1.567 0.000 1.230 211 A HN 0.654 nan 8.150 nan 0.000 0.448 212 T N 1.397 115.884 114.554 -0.112 0.000 2.786 212 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 212 T C -0.801 173.916 174.700 0.028 0.000 0.992 212 T CA -0.193 61.913 62.100 0.010 0.000 0.954 212 T CB 0.488 69.412 68.868 0.095 0.000 0.934 212 T HN 0.666 nan 8.240 nan 0.000 0.440 213 C N 3.710 123.068 119.300 0.097 0.000 2.396 213 C HA 0.650 5.110 4.460 -0.000 0.000 0.321 213 C C 0.329 175.575 174.990 0.427 0.000 1.233 213 C CA -1.135 58.008 59.018 0.208 0.000 1.440 213 C CB 0.654 28.429 27.740 0.058 0.000 2.110 213 C HN 0.852 nan 8.230 nan 0.000 0.473 214 R N 3.232 124.003 120.500 0.451 0.000 2.562 214 R HA 0.395 4.735 4.340 -0.000 0.000 0.298 214 R C -1.877 174.590 176.300 0.279 0.000 0.961 214 R CA -1.348 54.963 56.100 0.352 0.000 0.881 214 R CB 1.705 32.114 30.300 0.181 0.000 1.159 214 R HN 0.450 nan 8.270 nan 0.000 0.450 215 P HA -0.062 nan 4.420 nan 0.000 0.230 215 P C 0.356 177.417 177.300 -0.399 0.000 1.158 215 P CA 0.607 63.383 63.100 -0.539 0.000 0.769 215 P CB 0.318 31.798 31.700 -0.367 0.000 0.807 216 G N 1.450 110.155 108.800 -0.158 0.000 2.448 216 G HA2 0.458 4.418 3.960 -0.000 0.000 0.285 216 G HA3 0.458 4.418 3.960 -0.000 0.000 0.285 216 G C -2.789 172.060 174.900 -0.085 0.000 1.176 216 G CA -1.357 43.669 45.100 -0.123 0.000 0.852 216 G HN -0.018 nan 8.290 nan 0.000 0.530 217 P HA 0.219 nan 4.420 nan 0.000 0.284 217 P C 0.434 177.726 177.300 -0.013 0.000 1.253 217 P CA -0.895 62.183 63.100 -0.037 0.000 0.800 217 P CB 1.011 32.685 31.700 -0.043 0.000 0.961 218 R N 0.000 120.503 120.500 0.005 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.106 56.100 0.010 0.000 0.921 218 R CB 0.000 30.308 30.300 0.014 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535