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 2pd4_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLKGKKGLI VGVANNKSIA YGIAQSCFNQ GATLAFTYLN ESLEKRVRPI DATA SEQUENCE AQELNSPYVY ELDVSKEEHF KSLYNSVKKD LGSLDFIVHS VAFAPKEALE DATA SEQUENCE GSLLETSKSA FNTAMEISVY SLIELTNTLK PLLNNGASVL TLSYLGSTKY DATA SEQUENCE MAHYNVMGLA KAALESAVRY LAVDLGKHHI RVNALSAGPI RTLASSGIAD DATA SEQUENCE FRMILKWNEI NAPLRKNVSL EEVGNAGMYL LSSLSSGVSG EVHFVDAGYH DATA SEQUENCE VMGMGAVEEK DNKATLLWDL HKEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 2 G C 0.000 174.767 174.900 -0.222 0.000 0.946 2 G CA 0.000 44.908 45.100 -0.321 0.000 0.502 3 F N -0.591 119.342 119.950 -0.028 0.000 2.661 3 F HA 0.241 4.761 4.527 -0.012 0.000 0.298 3 F C 1.949 177.728 175.800 -0.034 0.000 1.137 3 F CA 0.524 58.507 58.000 -0.028 0.000 1.454 3 F CB 0.266 39.250 39.000 -0.026 0.000 1.103 3 F HN 0.006 nan 8.300 nan 0.000 0.577 4 L N -0.188 121.103 121.223 0.113 0.000 2.959 4 L HA 0.133 4.466 4.340 -0.012 0.000 0.259 4 L C 0.659 177.582 176.870 0.088 0.000 1.185 4 L CA -0.159 54.735 54.840 0.090 0.000 0.998 4 L CB 0.152 42.246 42.059 0.058 0.000 1.337 4 L HN -0.136 nan 8.230 nan 0.000 0.555 5 K N 1.062 121.489 120.400 0.045 0.000 2.472 5 K HA 0.107 4.419 4.320 -0.012 0.000 0.280 5 K C 1.215 177.844 176.600 0.049 0.000 1.028 5 K CA 1.154 57.456 56.287 0.025 0.000 1.045 5 K CB 0.327 32.824 32.500 -0.005 0.000 0.902 5 K HN 0.253 nan 8.250 nan 0.000 0.478 6 G N 3.164 111.995 108.800 0.051 0.000 2.234 6 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.260 6 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.260 6 G C -0.277 174.663 174.900 0.067 0.000 0.987 6 G CA 0.180 45.310 45.100 0.050 0.000 0.625 6 G HN 0.572 nan 8.290 nan 0.000 0.532 7 K N 0.943 121.410 120.400 0.111 0.000 2.218 7 K HA 0.509 4.821 4.320 -0.012 0.000 0.276 7 K C 0.268 176.944 176.600 0.127 0.000 1.022 7 K CA -0.091 56.292 56.287 0.159 0.000 0.946 7 K CB 1.194 33.859 32.500 0.275 0.000 1.000 7 K HN 0.375 nan 8.250 nan 0.000 0.468 8 K N 0.746 121.136 120.400 -0.018 0.000 2.274 8 K HA 0.529 4.842 4.320 -0.012 0.000 0.262 8 K C -0.060 176.153 176.600 -0.644 0.000 0.961 8 K CA -0.690 55.465 56.287 -0.219 0.000 0.833 8 K CB 1.950 34.344 32.500 -0.177 0.000 1.102 8 K HN 0.753 nan 8.250 nan 0.000 0.436 9 G N 1.913 110.089 108.800 -1.039 0.000 2.620 9 G HA2 0.504 4.457 3.960 -0.012 0.000 0.301 9 G HA3 0.504 4.457 3.960 -0.012 0.000 0.301 9 G C -1.907 172.527 174.900 -0.777 0.000 1.347 9 G CA -0.659 43.441 45.100 -1.667 0.000 0.971 9 G HN 0.393 nan 8.290 nan 0.000 0.488 10 L N 2.356 123.283 121.223 -0.494 0.000 2.275 10 L HA 0.597 4.930 4.340 -0.012 0.000 0.288 10 L C -0.572 176.187 176.870 -0.185 0.000 1.046 10 L CA -0.824 53.858 54.840 -0.263 0.000 0.805 10 L CB 1.008 42.993 42.059 -0.123 0.000 1.193 10 L HN 0.294 nan 8.230 nan 0.000 0.426 11 I N 6.844 127.260 120.570 -0.257 0.000 2.330 11 I HA 0.323 4.485 4.170 -0.012 0.000 0.289 11 I C -0.499 175.623 176.117 0.009 0.000 1.001 11 I CA -0.467 60.750 61.300 -0.138 0.000 1.193 11 I CB 1.370 39.175 38.000 -0.325 0.000 1.345 11 I HN 0.245 nan 8.210 nan 0.000 0.461 12 V N 5.365 125.316 119.914 0.061 0.000 2.378 12 V HA 0.767 4.880 4.120 -0.012 0.000 0.288 12 V C 0.737 176.865 176.094 0.056 0.000 1.016 12 V CA -0.113 62.230 62.300 0.070 0.000 0.840 12 V CB 1.209 33.075 31.823 0.070 0.000 0.994 12 V HN 1.053 nan 8.190 nan 0.000 0.431 13 G N 3.749 112.596 108.800 0.079 0.000 2.559 13 G HA2 -0.129 3.823 3.960 -0.012 0.000 0.202 13 G HA3 -0.129 3.823 3.960 -0.012 0.000 0.202 13 G C -0.092 174.869 174.900 0.102 0.000 0.992 13 G CA -0.117 45.019 45.100 0.060 0.000 0.764 13 G HN 0.601 nan 8.290 nan 0.000 0.525 14 V N 1.609 121.621 119.914 0.162 0.000 2.521 14 V HA 0.538 4.651 4.120 -0.012 0.000 0.286 14 V C 1.294 177.444 176.094 0.093 0.000 1.034 14 V CA 1.155 63.553 62.300 0.164 0.000 1.045 14 V CB 1.202 33.169 31.823 0.239 0.000 0.974 14 V HN 0.771 nan 8.190 nan 0.000 0.480 15 A N 4.713 127.563 122.820 0.049 0.000 2.138 15 A HA 0.378 4.691 4.320 -0.012 0.000 0.203 15 A C 0.578 178.139 177.584 -0.038 0.000 1.286 15 A CA 0.541 52.585 52.037 0.011 0.000 0.929 15 A CB 0.136 19.142 19.000 0.009 0.000 0.975 15 A HN 0.967 nan 8.150 nan 0.000 0.480 16 N N -1.633 117.029 118.700 -0.063 0.000 3.356 16 N HA -0.022 4.711 4.740 -0.012 0.000 0.246 16 N C -0.495 174.855 175.510 -0.265 0.000 1.480 16 N CA -0.088 52.873 53.050 -0.147 0.000 0.877 16 N CB -0.097 38.317 38.487 -0.121 0.000 1.431 16 N HN -0.048 nan 8.380 nan 0.000 0.500 17 N N 0.056 118.496 118.700 -0.432 0.000 2.635 17 N HA -0.106 4.627 4.740 -0.012 0.000 0.191 17 N C 0.211 175.450 175.510 -0.452 0.000 1.155 17 N CA 0.860 53.397 53.050 -0.855 0.000 0.927 17 N CB -0.144 37.946 38.487 -0.663 0.000 0.976 17 N HN 0.518 nan 8.380 nan 0.000 0.448 18 K N -0.440 119.858 120.400 -0.169 0.000 2.355 18 K HA 0.190 4.503 4.320 -0.012 0.000 0.198 18 K C -0.065 176.572 176.600 0.061 0.000 1.039 18 K CA -0.199 56.080 56.287 -0.014 0.000 1.075 18 K CB 0.598 33.084 32.500 -0.024 0.000 0.870 18 K HN -0.003 nan 8.250 nan 0.000 0.540 19 S N 1.666 117.406 115.700 0.067 0.000 2.549 19 S HA 0.069 4.532 4.470 -0.012 0.000 0.286 19 S C 1.495 176.199 174.600 0.174 0.000 1.314 19 S CA -0.155 58.110 58.200 0.109 0.000 1.062 19 S CB 0.539 63.808 63.200 0.115 0.000 0.865 19 S HN 0.154 nan 8.310 nan 0.000 0.498 20 I N 2.088 122.733 120.570 0.125 0.000 2.264 20 I HA -0.276 3.886 4.170 -0.012 0.000 0.248 20 I C 2.476 178.679 176.117 0.144 0.000 1.111 20 I CA 1.374 62.749 61.300 0.125 0.000 1.382 20 I CB -0.499 37.557 38.000 0.094 0.000 1.060 20 I HN 0.798 nan 8.210 nan 0.000 0.418 21 A N 0.030 122.942 122.820 0.154 0.000 1.972 21 A HA -0.281 4.032 4.320 -0.012 0.000 0.219 21 A C 2.247 179.967 177.584 0.228 0.000 1.169 21 A CA 1.487 53.628 52.037 0.174 0.000 0.635 21 A CB -0.888 18.216 19.000 0.174 0.000 0.810 21 A HN 0.575 nan 8.150 nan 0.000 0.446 22 Y N 0.516 120.898 120.300 0.137 0.000 2.220 22 Y HA 0.050 4.592 4.550 -0.012 0.000 0.291 22 Y C 2.369 178.349 175.900 0.133 0.000 1.129 22 Y CA 1.305 59.491 58.100 0.142 0.000 1.161 22 Y CB -0.631 37.873 38.460 0.073 0.000 0.997 22 Y HN 0.225 nan 8.280 nan 0.000 0.522 23 G N 0.893 109.745 108.800 0.086 0.000 2.440 23 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.218 23 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.218 23 G C 1.655 176.541 174.900 -0.023 0.000 1.154 23 G CA 1.461 46.564 45.100 0.005 0.000 0.767 23 G HN 0.508 nan 8.290 nan 0.000 0.552 24 I N 1.276 121.870 120.570 0.040 0.000 2.252 24 I HA -0.122 4.041 4.170 -0.012 0.000 0.245 24 I C 3.304 179.452 176.117 0.052 0.000 1.102 24 I CA 0.895 62.227 61.300 0.053 0.000 1.385 24 I CB -0.281 37.768 38.000 0.082 0.000 1.064 24 I HN 0.238 nan 8.210 nan 0.000 0.414 25 A N 0.306 123.169 122.820 0.072 0.000 1.908 25 A HA -0.306 4.007 4.320 -0.012 0.000 0.218 25 A C 2.334 179.972 177.584 0.089 0.000 1.181 25 A CA 2.045 54.163 52.037 0.135 0.000 0.627 25 A CB -0.800 18.384 19.000 0.307 0.000 0.818 25 A HN 0.529 nan 8.150 nan 0.000 0.445 26 Q N -0.491 119.231 119.800 -0.129 0.000 2.030 26 Q HA -0.198 4.135 4.340 -0.012 0.000 0.204 26 Q C 2.324 178.364 176.000 0.067 0.000 0.986 26 Q CA 2.190 57.918 55.803 -0.124 0.000 0.843 26 Q CB -0.294 28.212 28.738 -0.388 0.000 0.904 26 Q HN 0.603 nan 8.270 nan 0.000 0.420 27 S N -0.948 114.770 115.700 0.029 0.000 2.383 27 S HA -0.136 4.327 4.470 -0.012 0.000 0.227 27 S C 1.981 176.619 174.600 0.062 0.000 1.026 27 S CA 1.266 59.497 58.200 0.051 0.000 0.981 27 S CB -0.469 62.757 63.200 0.044 0.000 0.818 27 S HN 0.658 nan 8.310 nan 0.000 0.472 28 C N 0.624 119.969 119.300 0.076 0.000 2.435 28 C HA 0.093 4.546 4.460 -0.012 0.000 0.279 28 C C 2.207 177.284 174.990 0.146 0.000 1.321 28 C CA 0.481 59.539 59.018 0.067 0.000 1.752 28 C CB -1.799 25.983 27.740 0.070 0.000 1.959 28 C HN 0.787 nan 8.230 nan 0.000 0.500 29 F N 2.228 122.212 119.950 0.057 0.000 2.163 29 F HA -0.082 4.437 4.527 -0.012 0.000 0.297 29 F C 1.998 177.819 175.800 0.036 0.000 1.094 29 F CA 1.677 59.718 58.000 0.067 0.000 1.290 29 F CB -0.566 38.477 39.000 0.072 0.000 1.017 29 F HN 0.258 nan 8.300 nan 0.000 0.483 30 N N -0.359 118.284 118.700 -0.095 0.000 2.573 30 N HA -0.140 4.592 4.740 -0.012 0.000 0.187 30 N C 0.753 176.142 175.510 -0.201 0.000 1.107 30 N CA 0.285 53.219 53.050 -0.194 0.000 0.918 30 N CB -0.010 38.455 38.487 -0.037 0.000 0.966 30 N HN 0.340 nan 8.380 nan 0.000 0.448 31 Q N -0.589 119.123 119.800 -0.146 0.000 2.198 31 Q HA 0.182 4.515 4.340 -0.012 0.000 0.209 31 Q C 0.956 176.886 176.000 -0.116 0.000 0.848 31 Q CA -0.052 55.675 55.803 -0.126 0.000 0.974 31 Q CB 1.030 29.745 28.738 -0.037 0.000 1.115 31 Q HN 0.405 nan 8.270 nan 0.000 0.494 32 G N 0.649 109.343 108.800 -0.177 0.000 2.176 32 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.253 32 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.253 32 G C 0.416 175.317 174.900 0.003 0.000 0.979 32 G CA 0.113 45.139 45.100 -0.123 0.000 0.641 32 G HN 0.565 nan 8.290 nan 0.000 0.530 33 A N 0.129 122.999 122.820 0.084 0.000 2.462 33 A HA 0.610 4.922 4.320 -0.012 0.000 0.243 33 A C 0.731 178.454 177.584 0.232 0.000 1.076 33 A CA 1.255 53.426 52.037 0.223 0.000 0.773 33 A CB 0.348 19.583 19.000 0.392 0.000 1.010 33 A HN 0.748 nan 8.150 nan 0.000 0.493 34 T N 3.402 118.062 114.554 0.176 0.000 2.743 34 T HA 0.503 4.846 4.350 -0.012 0.000 0.293 34 T C -0.079 174.671 174.700 0.084 0.000 0.945 34 T CA 0.157 62.352 62.100 0.157 0.000 1.030 34 T CB -0.164 68.767 68.868 0.104 0.000 0.912 34 T HN 0.425 nan 8.240 nan 0.000 0.483 35 L N 2.413 123.713 121.223 0.130 0.000 2.322 35 L HA 0.903 5.236 4.340 -0.012 0.000 0.269 35 L C 0.082 176.934 176.870 -0.030 0.000 1.012 35 L CA -1.171 53.630 54.840 -0.065 0.000 0.815 35 L CB 1.599 43.587 42.059 -0.119 0.000 1.295 35 L HN 0.629 nan 8.230 nan 0.000 0.438 36 A N 1.520 124.162 122.820 -0.296 0.000 2.449 36 A HA 0.867 5.180 4.320 -0.012 0.000 0.302 36 A C -1.450 175.890 177.584 -0.406 0.000 1.048 36 A CA -0.350 51.609 52.037 -0.130 0.000 0.708 36 A CB 1.175 20.142 19.000 -0.056 0.000 1.274 36 A HN 0.491 nan 8.150 nan 0.000 0.410 37 F N 0.248 120.149 119.950 -0.081 0.000 2.593 37 F HA 0.760 5.280 4.527 -0.012 0.000 0.320 37 F C 0.816 176.596 175.800 -0.033 0.000 1.060 37 F CA -0.260 57.726 58.000 -0.022 0.000 0.940 37 F CB 2.849 41.855 39.000 0.009 0.000 1.268 37 F HN 0.656 nan 8.300 nan 0.000 0.475 38 T N -1.139 113.541 114.554 0.210 0.000 2.916 38 T HA 0.745 5.088 4.350 -0.012 0.000 0.292 38 T C -1.442 173.323 174.700 0.108 0.000 1.055 38 T CA -0.768 61.373 62.100 0.068 0.000 1.009 38 T CB 1.803 70.672 68.868 0.002 0.000 1.118 38 T HN 0.589 nan 8.240 nan 0.000 0.497 39 Y N 0.967 121.294 120.300 0.045 0.000 2.524 39 Y HA 0.701 5.245 4.550 -0.010 0.000 0.347 39 Y C 0.680 176.584 175.900 0.006 0.000 1.005 39 Y CA -1.706 56.405 58.100 0.019 0.000 1.025 39 Y CB 1.096 39.554 38.460 -0.003 0.000 1.275 39 Y HN 0.567 nan 8.280 nan 0.000 0.460 40 L N 1.995 123.298 121.223 0.134 0.000 2.017 40 L HA 0.014 4.347 4.340 -0.012 0.000 0.208 40 L C -0.141 176.810 176.870 0.135 0.000 1.073 40 L CA 1.887 56.768 54.840 0.069 0.000 0.745 40 L CB -0.690 41.389 42.059 0.032 0.000 0.894 40 L HN 1.019 nan 8.230 nan 0.000 0.432 41 N N -3.525 115.324 118.700 0.248 0.000 3.204 41 N HA 0.147 4.880 4.740 -0.012 0.000 0.285 41 N C 0.162 175.796 175.510 0.207 0.000 1.536 41 N CA -0.379 52.809 53.050 0.231 0.000 0.832 41 N CB 0.072 38.614 38.487 0.092 0.000 1.645 41 N HN -0.009 nan 8.380 nan 0.000 0.586 42 E N -0.652 119.597 120.200 0.082 0.000 2.338 42 E HA -0.124 4.218 4.350 -0.012 0.000 0.197 42 E C 0.765 177.302 176.600 -0.105 0.000 1.007 42 E CA 0.950 57.312 56.400 -0.064 0.000 0.849 42 E CB 0.006 29.686 29.700 -0.033 0.000 0.774 42 E HN 0.532 nan 8.360 nan 0.000 0.506 43 S N 0.348 116.018 115.700 -0.050 0.000 2.377 43 S HA -0.028 4.435 4.470 -0.012 0.000 0.223 43 S C 1.894 176.449 174.600 -0.075 0.000 1.030 43 S CA 0.460 58.624 58.200 -0.059 0.000 0.970 43 S CB 0.046 63.226 63.200 -0.034 0.000 0.830 43 S HN 0.147 nan 8.310 nan 0.000 0.473 44 L N 1.460 122.656 121.223 -0.046 0.000 2.093 44 L HA 0.012 4.345 4.340 -0.012 0.000 0.208 44 L C 2.622 179.423 176.870 -0.114 0.000 1.085 44 L CA 1.484 56.302 54.840 -0.036 0.000 0.755 44 L CB -0.477 41.609 42.059 0.046 0.000 0.904 44 L HN 0.439 nan 8.230 nan 0.000 0.435 45 E N 0.400 120.439 120.200 -0.268 0.000 2.209 45 E HA -0.280 4.063 4.350 -0.012 0.000 0.196 45 E C 2.088 178.486 176.600 -0.337 0.000 0.993 45 E CA 0.923 56.980 56.400 -0.572 0.000 0.819 45 E CB 0.115 29.147 29.700 -1.113 0.000 0.745 45 E HN 0.156 nan 8.360 nan 0.000 0.477 46 K N 0.589 120.850 120.400 -0.232 0.000 2.209 46 K HA -0.141 4.172 4.320 -0.012 0.000 0.204 46 K C 1.800 178.306 176.600 -0.157 0.000 1.048 46 K CA 1.097 57.280 56.287 -0.173 0.000 0.940 46 K CB 0.075 32.498 32.500 -0.128 0.000 0.729 46 K HN 0.079 nan 8.250 nan 0.000 0.451 47 R N -1.083 119.326 120.500 -0.151 0.000 2.195 47 R HA 0.105 4.438 4.340 -0.012 0.000 0.197 47 R C 2.195 178.393 176.300 -0.170 0.000 0.990 47 R CA 0.281 56.293 56.100 -0.147 0.000 1.048 47 R CB -0.258 29.967 30.300 -0.125 0.000 0.997 47 R HN -0.112 nan 8.270 nan 0.000 0.502 48 V N 1.098 120.917 119.914 -0.159 0.000 2.295 48 V HA -0.223 3.890 4.120 -0.012 0.000 0.246 48 V C 2.212 178.157 176.094 -0.249 0.000 1.049 48 V CA 1.747 63.945 62.300 -0.170 0.000 1.024 48 V CB -0.416 31.383 31.823 -0.041 0.000 0.648 48 V HN 0.224 nan 8.190 nan 0.000 0.447 49 R N 0.357 120.722 120.500 -0.224 0.000 2.097 49 R HA -0.145 4.188 4.340 -0.012 0.000 0.236 49 R C 0.290 176.459 176.300 -0.217 0.000 1.135 49 R CA 2.295 58.266 56.100 -0.214 0.000 0.934 49 R CB -1.911 28.273 30.300 -0.193 0.000 0.846 49 R HN 0.490 nan 8.270 nan 0.000 0.431 50 P HA -0.198 nan 4.420 nan 0.000 0.216 50 P C 1.500 178.680 177.300 -0.200 0.000 1.153 50 P CA 1.588 64.586 63.100 -0.171 0.000 0.858 50 P CB -0.202 31.410 31.700 -0.147 0.000 0.789 51 I N -0.075 120.351 120.570 -0.239 0.000 2.208 51 I HA -0.270 3.893 4.170 -0.012 0.000 0.245 51 I C 2.637 178.515 176.117 -0.398 0.000 1.097 51 I CA 1.625 62.773 61.300 -0.253 0.000 1.363 51 I CB -0.772 37.075 38.000 -0.256 0.000 1.051 51 I HN -0.064 nan 8.210 nan 0.000 0.413 52 A N 0.237 122.717 122.820 -0.567 0.000 1.877 52 A HA -0.266 4.047 4.320 -0.012 0.000 0.216 52 A C 2.228 179.640 177.584 -0.287 0.000 1.186 52 A CA 1.626 53.290 52.037 -0.622 0.000 0.620 52 A CB -0.655 18.069 19.000 -0.460 0.000 0.822 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 Q N -0.762 118.902 119.800 -0.227 0.000 2.084 53 Q HA -0.233 4.099 4.340 -0.012 0.000 0.202 53 Q C 2.122 178.018 176.000 -0.173 0.000 0.978 53 Q CA 1.503 57.208 55.803 -0.164 0.000 0.844 53 Q CB -0.319 28.338 28.738 -0.136 0.000 0.898 53 Q HN 0.891 nan 8.270 nan 0.000 0.426 54 E N 1.182 121.269 120.200 -0.187 0.000 2.171 54 E HA -0.192 4.151 4.350 -0.012 0.000 0.197 54 E C 0.959 177.353 176.600 -0.344 0.000 0.997 54 E CA 0.797 57.089 56.400 -0.180 0.000 0.810 54 E CB 0.028 29.656 29.700 -0.120 0.000 0.738 54 E HN 0.342 nan 8.360 nan 0.000 0.467 55 L N 1.307 122.263 121.223 -0.446 0.000 2.912 55 L HA 0.186 4.519 4.340 -0.012 0.000 0.240 55 L C 0.461 176.978 176.870 -0.588 0.000 1.262 55 L CA -0.179 54.117 54.840 -0.906 0.000 1.058 55 L CB -0.800 40.971 42.059 -0.479 0.000 1.383 55 L HN 0.248 nan 8.230 nan 0.000 0.512 56 N N 0.932 119.459 118.700 -0.288 0.000 2.716 56 N HA -0.223 4.510 4.740 -0.012 0.000 0.250 56 N C -0.203 175.322 175.510 0.024 0.000 1.033 56 N CA 0.480 53.516 53.050 -0.024 0.000 0.727 56 N CB -0.135 38.478 38.487 0.211 0.000 0.950 56 N HN 0.361 nan 8.380 nan 0.000 0.541 57 S N 0.033 115.724 115.700 -0.015 0.000 2.605 57 S HA 0.520 4.983 4.470 -0.012 0.000 0.308 57 S C -1.956 172.565 174.600 -0.131 0.000 1.113 57 S CA -1.206 57.007 58.200 0.022 0.000 1.049 57 S CB 1.883 65.266 63.200 0.304 0.000 1.001 57 S HN 0.225 nan 8.310 nan 0.000 0.480 58 P HA 0.222 nan 4.420 nan 0.000 0.275 58 P C -0.850 176.187 177.300 -0.438 0.000 1.310 58 P CA -0.074 62.781 63.100 -0.408 0.000 0.904 58 P CB -0.016 31.397 31.700 -0.477 0.000 1.381 59 Y N 0.667 120.918 120.300 -0.082 0.000 2.595 59 Y HA 0.340 4.884 4.550 -0.011 0.000 0.347 59 Y C 0.458 176.048 175.900 -0.517 0.000 1.025 59 Y CA -0.930 56.987 58.100 -0.305 0.000 1.295 59 Y CB 0.600 38.929 38.460 -0.218 0.000 1.147 59 Y HN -0.309 nan 8.280 nan 0.000 0.515 60 V N 4.916 124.575 119.914 -0.426 0.000 2.443 60 V HA 0.420 4.533 4.120 -0.012 0.000 0.293 60 V C -0.961 175.014 176.094 -0.198 0.000 1.021 60 V CA -1.211 60.952 62.300 -0.229 0.000 0.848 60 V CB 0.648 32.483 31.823 0.020 0.000 0.998 60 V HN 0.406 nan 8.190 nan 0.000 0.424 61 Y N 1.200 121.570 120.300 0.116 0.000 2.524 61 Y HA 0.565 5.109 4.550 -0.010 0.000 0.344 61 Y C 0.298 175.834 175.900 -0.608 0.000 1.012 61 Y CA -1.555 56.479 58.100 -0.110 0.000 1.068 61 Y CB 1.278 39.674 38.460 -0.108 0.000 1.249 61 Y HN 0.659 nan 8.280 nan 0.000 0.468 62 E N 3.087 122.911 120.200 -0.627 0.000 2.331 62 E HA 0.457 4.800 4.350 -0.012 0.000 0.272 62 E C -1.490 174.740 176.600 -0.616 0.000 1.036 62 E CA -0.418 55.322 56.400 -1.101 0.000 0.864 62 E CB 0.740 30.011 29.700 -0.714 0.000 1.035 62 E HN 0.619 nan 8.360 nan 0.000 0.408 63 L N 5.098 126.047 121.223 -0.456 0.000 2.752 63 L HA 0.240 4.573 4.340 -0.012 0.000 0.257 63 L C -2.008 174.825 176.870 -0.061 0.000 0.968 63 L CA -0.489 54.227 54.840 -0.207 0.000 0.953 63 L CB 1.622 43.531 42.059 -0.250 0.000 1.286 63 L HN 0.680 nan 8.230 nan 0.000 0.443 64 D N 3.844 124.326 120.400 0.137 0.000 2.427 64 D HA 0.180 4.813 4.640 -0.012 0.000 0.226 64 D C 1.314 177.559 176.300 -0.092 0.000 1.076 64 D CA -0.336 53.662 54.000 -0.003 0.000 0.849 64 D CB 1.809 42.601 40.800 -0.013 0.000 1.052 64 D HN 0.431 nan 8.370 nan 0.000 0.515 65 V N 2.443 122.348 119.914 -0.015 0.000 3.099 65 V HA -0.168 3.945 4.120 -0.012 0.000 0.269 65 V C 1.395 177.655 176.094 0.277 0.000 1.150 65 V CA 2.056 64.468 62.300 0.188 0.000 1.165 65 V CB -1.143 30.864 31.823 0.307 0.000 0.756 65 V HN 0.507 nan 8.190 nan 0.000 0.527 66 S N -1.360 114.394 115.700 0.091 0.000 2.548 66 S HA 0.270 4.733 4.470 -0.012 0.000 0.215 66 S C 0.648 175.257 174.600 0.014 0.000 0.976 66 S CA -0.279 57.963 58.200 0.070 0.000 0.908 66 S CB -0.153 63.054 63.200 0.012 0.000 0.781 66 S HN 0.556 nan 8.310 nan 0.000 0.519 67 K N 2.415 122.762 120.400 -0.089 0.000 2.404 67 K HA 0.401 4.714 4.320 -0.012 0.000 0.257 67 K C 0.477 177.072 176.600 -0.007 0.000 1.026 67 K CA -0.233 55.929 56.287 -0.208 0.000 0.951 67 K CB 1.032 33.098 32.500 -0.723 0.000 1.203 67 K HN 0.234 nan 8.250 nan 0.000 0.446 68 E N 1.973 122.264 120.200 0.151 0.000 2.130 68 E HA -0.272 4.070 4.350 -0.012 0.000 0.196 68 E C 1.268 178.028 176.600 0.266 0.000 0.998 68 E CA 1.322 57.908 56.400 0.310 0.000 0.806 68 E CB 0.220 30.010 29.700 0.150 0.000 0.738 68 E HN 0.617 nan 8.360 nan 0.000 0.459 69 E N 1.537 121.813 120.200 0.127 0.000 2.204 69 E HA -0.244 4.099 4.350 -0.012 0.000 0.195 69 E C 1.536 178.249 176.600 0.190 0.000 0.990 69 E CA 1.327 57.806 56.400 0.132 0.000 0.821 69 E CB -0.689 29.071 29.700 0.101 0.000 0.750 69 E HN 0.610 nan 8.360 nan 0.000 0.477 70 H N -0.805 118.255 119.070 -0.017 0.000 2.421 70 H HA -0.047 4.502 4.556 -0.012 0.000 0.298 70 H C 1.704 176.925 175.328 -0.179 0.000 1.087 70 H CA 1.111 57.069 56.048 -0.150 0.000 1.330 70 H CB -0.116 29.473 29.762 -0.289 0.000 1.388 70 H HN 0.145 nan 8.280 nan 0.000 0.526 71 F N 1.524 121.548 119.950 0.124 0.000 2.171 71 F HA -0.178 4.343 4.527 -0.009 0.000 0.300 71 F C 2.280 178.114 175.800 0.057 0.000 1.090 71 F CA 0.888 58.931 58.000 0.070 0.000 1.293 71 F CB -0.031 38.999 39.000 0.051 0.000 1.013 71 F HN -0.008 nan 8.300 nan 0.000 0.486 72 K N 0.150 120.677 120.400 0.212 0.000 2.002 72 K HA -0.096 4.217 4.320 -0.012 0.000 0.209 72 K C 2.194 178.850 176.600 0.092 0.000 1.048 72 K CA 1.604 57.960 56.287 0.116 0.000 0.930 72 K CB -1.225 31.318 32.500 0.073 0.000 0.714 72 K HN 0.170 nan 8.250 nan 0.000 0.438 73 S N 1.940 117.666 115.700 0.043 0.000 2.370 73 S HA -0.148 4.314 4.470 -0.012 0.000 0.226 73 S C 1.979 176.522 174.600 -0.096 0.000 1.033 73 S CA 1.071 59.255 58.200 -0.027 0.000 1.011 73 S CB -0.394 62.768 63.200 -0.064 0.000 0.852 73 S HN 0.179 nan 8.310 nan 0.000 0.457 74 L N 0.948 122.111 121.223 -0.100 0.000 2.012 74 L HA -0.143 4.190 4.340 -0.012 0.000 0.210 74 L C 2.060 178.840 176.870 -0.150 0.000 1.073 74 L CA 1.842 56.569 54.840 -0.189 0.000 0.748 74 L CB -0.995 41.005 42.059 -0.099 0.000 0.891 74 L HN 0.353 nan 8.230 nan 0.000 0.431 75 Y N 0.783 121.022 120.300 -0.102 0.000 2.053 75 Y HA -0.352 4.196 4.550 -0.003 0.000 0.277 75 Y C 2.387 178.211 175.900 -0.126 0.000 1.159 75 Y CA 2.504 60.553 58.100 -0.085 0.000 1.125 75 Y CB -0.722 37.718 38.460 -0.032 0.000 0.969 75 Y HN 0.431 nan 8.280 nan 0.000 0.492 76 N N -0.752 118.036 118.700 0.146 0.000 2.149 76 N HA -0.215 4.518 4.740 -0.012 0.000 0.188 76 N C 1.923 177.341 175.510 -0.153 0.000 1.019 76 N CA 1.310 54.380 53.050 0.033 0.000 0.857 76 N CB -0.253 38.266 38.487 0.052 0.000 0.997 76 N HN 0.268 nan 8.380 nan 0.000 0.426 77 S N 0.448 115.980 115.700 -0.279 0.000 2.343 77 S HA -0.116 4.346 4.470 -0.012 0.000 0.219 77 S C 2.386 176.709 174.600 -0.462 0.000 1.033 77 S CA 1.395 59.312 58.200 -0.472 0.000 1.014 77 S CB -0.369 62.236 63.200 -0.991 0.000 0.915 77 S HN 0.390 nan 8.310 nan 0.000 0.435 78 V N 0.987 120.600 119.914 -0.502 0.000 2.626 78 V HA -0.011 4.102 4.120 -0.012 0.000 0.252 78 V C 2.010 177.926 176.094 -0.298 0.000 1.067 78 V CA 1.952 64.059 62.300 -0.322 0.000 1.081 78 V CB -0.696 30.971 31.823 -0.259 0.000 0.686 78 V HN 0.377 nan 8.190 nan 0.000 0.468 79 K N 0.648 120.839 120.400 -0.348 0.000 2.148 79 K HA -0.178 4.135 4.320 -0.012 0.000 0.204 79 K C 2.342 178.832 176.600 -0.183 0.000 1.050 79 K CA 1.761 57.861 56.287 -0.312 0.000 0.942 79 K CB -0.139 32.119 32.500 -0.403 0.000 0.724 79 K HN 0.591 nan 8.250 nan 0.000 0.446 80 K N 0.048 120.359 120.400 -0.148 0.000 2.067 80 K HA -0.084 4.229 4.320 -0.012 0.000 0.203 80 K C 1.333 177.898 176.600 -0.058 0.000 1.048 80 K CA 1.492 57.733 56.287 -0.076 0.000 0.954 80 K CB 0.176 32.650 32.500 -0.043 0.000 0.737 80 K HN 0.101 nan 8.250 nan 0.000 0.444 81 D N 0.486 120.842 120.400 -0.074 0.000 2.137 81 D HA -0.066 4.567 4.640 -0.012 0.000 0.202 81 D C 1.812 177.953 176.300 -0.265 0.000 0.970 81 D CA 1.117 55.072 54.000 -0.075 0.000 0.837 81 D CB 0.245 41.036 40.800 -0.016 0.000 0.981 81 D HN 0.231 nan 8.370 nan 0.000 0.475 82 L N -1.163 119.869 121.223 -0.320 0.000 2.575 82 L HA 0.278 4.611 4.340 -0.012 0.000 0.228 82 L C 1.903 178.659 176.870 -0.190 0.000 1.075 82 L CA 0.472 55.128 54.840 -0.308 0.000 0.867 82 L CB 0.357 42.201 42.059 -0.359 0.000 1.097 82 L HN 0.117 nan 8.230 nan 0.000 0.485 83 G N 0.834 109.528 108.800 -0.176 0.000 2.609 83 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.235 83 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.235 83 G C 0.382 175.190 174.900 -0.153 0.000 1.177 83 G CA 0.507 45.522 45.100 -0.142 0.000 0.707 83 G HN 0.567 nan 8.290 nan 0.000 0.513 84 S N -0.996 114.613 115.700 -0.152 0.000 2.565 84 S HA 0.779 5.242 4.470 -0.012 0.000 0.269 84 S C -1.492 173.019 174.600 -0.148 0.000 1.153 84 S CA -0.897 57.220 58.200 -0.139 0.000 0.835 84 S CB 2.433 65.579 63.200 -0.091 0.000 1.122 84 S HN 0.943 nan 8.310 nan 0.000 0.462 85 L N 1.705 122.846 121.223 -0.137 0.000 2.362 85 L HA 0.593 4.926 4.340 -0.012 0.000 0.271 85 L C 0.225 177.038 176.870 -0.095 0.000 1.002 85 L CA -0.145 54.600 54.840 -0.159 0.000 0.818 85 L CB 1.682 43.636 42.059 -0.175 0.000 1.298 85 L HN 0.898 nan 8.230 nan 0.000 0.420 86 D N 1.712 122.056 120.400 -0.094 0.000 2.392 86 D HA 0.151 4.784 4.640 -0.012 0.000 0.206 86 D C -0.392 176.024 176.300 0.194 0.000 1.046 86 D CA 0.900 54.934 54.000 0.058 0.000 0.865 86 D CB 0.874 41.758 40.800 0.140 0.000 0.969 86 D HN 0.330 nan 8.370 nan 0.000 0.509 87 F N -0.547 119.389 119.950 -0.024 0.000 2.688 87 F HA 0.524 5.044 4.527 -0.012 0.000 0.308 87 F C -1.888 173.901 175.800 -0.018 0.000 1.117 87 F CA -1.333 56.655 58.000 -0.020 0.000 0.976 87 F CB 0.910 39.900 39.000 -0.018 0.000 1.291 87 F HN -0.381 nan 8.300 nan 0.000 0.439 88 I N 3.231 123.921 120.570 0.201 0.000 2.498 88 I HA 0.537 4.699 4.170 -0.012 0.000 0.290 88 I C -1.134 175.101 176.117 0.197 0.000 1.032 88 I CA -1.323 60.046 61.300 0.115 0.000 1.073 88 I CB 2.155 40.197 38.000 0.071 0.000 1.251 88 I HN 0.526 nan 8.210 nan 0.000 0.426 89 V N 5.401 125.424 119.914 0.181 0.000 2.370 89 V HA 0.244 4.356 4.120 -0.012 0.000 0.283 89 V C -0.093 176.108 176.094 0.179 0.000 1.023 89 V CA -0.487 61.922 62.300 0.182 0.000 0.857 89 V CB 1.282 33.206 31.823 0.168 0.000 0.985 89 V HN 0.640 nan 8.190 nan 0.000 0.443 90 H N 4.193 123.315 119.070 0.086 0.000 2.683 90 H HA 0.362 4.911 4.556 -0.011 0.000 0.270 90 H C -0.471 174.909 175.328 0.086 0.000 1.201 90 H CA -0.092 56.005 56.048 0.082 0.000 1.277 90 H CB 1.317 31.121 29.762 0.070 0.000 1.400 90 H HN 0.582 nan 8.280 nan 0.000 0.504 91 S N 5.566 121.181 115.700 -0.142 0.000 2.222 91 S HA 0.394 4.857 4.470 -0.012 0.000 0.173 91 S C -1.086 173.425 174.600 -0.149 0.000 1.466 91 S CA -0.449 57.697 58.200 -0.089 0.000 1.184 91 S CB -0.555 62.662 63.200 0.027 0.000 1.168 91 S HN 0.359 nan 8.310 nan 0.000 0.475 92 V N 2.065 121.788 119.914 -0.318 0.000 2.841 92 V HA 0.978 5.091 4.120 -0.012 0.000 0.310 92 V C -0.388 175.669 176.094 -0.062 0.000 1.090 92 V CA -0.412 61.781 62.300 -0.179 0.000 0.930 92 V CB 1.828 33.526 31.823 -0.209 0.000 1.014 92 V HN 0.746 nan 8.190 nan 0.000 0.425 93 A N 3.767 126.614 122.820 0.045 0.000 2.594 93 A HA 0.902 5.215 4.320 -0.012 0.000 0.296 93 A C -1.860 175.836 177.584 0.186 0.000 1.056 93 A CA -0.394 51.700 52.037 0.096 0.000 0.693 93 A CB 1.688 20.728 19.000 0.067 0.000 1.278 93 A HN 1.206 nan 8.150 nan 0.000 0.408 94 F N 0.410 120.350 119.950 -0.017 0.000 2.688 94 F HA 0.746 5.265 4.527 -0.012 0.000 0.308 94 F C -0.636 175.142 175.800 -0.037 0.000 1.117 94 F CA 0.546 58.532 58.000 -0.023 0.000 0.976 94 F CB 1.786 40.781 39.000 -0.009 0.000 1.291 94 F HN 1.595 nan 8.300 nan 0.000 0.439 95 A N 4.669 126.834 122.820 -1.091 0.000 2.589 95 A HA 0.775 5.088 4.320 -0.012 0.000 0.296 95 A C -3.151 173.840 177.584 -0.989 0.000 1.062 95 A CA -1.610 49.993 52.037 -0.723 0.000 0.686 95 A CB 1.497 20.264 19.000 -0.388 0.000 1.282 95 A HN 0.408 nan 8.150 nan 0.000 0.404 96 P HA 0.150 nan 4.420 nan 0.000 0.267 96 P C 0.672 177.831 177.300 -0.235 0.000 1.200 96 P CA -0.007 62.923 63.100 -0.283 0.000 0.772 96 P CB 0.734 32.393 31.700 -0.069 0.000 0.855 97 K N 2.504 122.821 120.400 -0.138 0.000 2.113 97 K HA -0.241 4.072 4.320 -0.012 0.000 0.208 97 K C 1.338 177.908 176.600 -0.050 0.000 1.047 97 K CA 1.955 58.192 56.287 -0.084 0.000 0.928 97 K CB -0.339 32.147 32.500 -0.023 0.000 0.716 97 K HN 0.380 nan 8.250 nan 0.000 0.446 98 E N -0.071 120.111 120.200 -0.030 0.000 2.110 98 E HA -0.106 4.237 4.350 -0.012 0.000 0.193 98 E C 1.940 178.538 176.600 -0.003 0.000 0.988 98 E CA 1.281 57.678 56.400 -0.004 0.000 0.804 98 E CB -0.472 29.232 29.700 0.007 0.000 0.745 98 E HN 0.409 nan 8.360 nan 0.000 0.458 99 A N 0.721 123.521 122.820 -0.034 0.000 1.908 99 A HA -0.149 4.163 4.320 -0.012 0.000 0.218 99 A C 1.864 179.435 177.584 -0.021 0.000 1.181 99 A CA 1.191 53.209 52.037 -0.032 0.000 0.627 99 A CB -0.531 18.425 19.000 -0.073 0.000 0.818 99 A HN 0.210 nan 8.150 nan 0.000 0.445 100 L N 0.172 121.371 121.223 -0.039 0.000 2.650 100 L HA 0.083 4.415 4.340 -0.012 0.000 0.235 100 L C 0.846 177.774 176.870 0.098 0.000 1.149 100 L CA 0.697 55.538 54.840 0.002 0.000 0.887 100 L CB -0.594 41.445 42.059 -0.034 0.000 1.021 100 L HN 0.663 nan 8.230 nan 0.000 0.441 101 E N -2.600 117.666 120.200 0.109 0.000 2.392 101 E HA 0.660 5.003 4.350 -0.012 0.000 0.269 101 E C 0.315 177.063 176.600 0.246 0.000 0.924 101 E CA -0.502 56.011 56.400 0.188 0.000 0.784 101 E CB 1.657 31.397 29.700 0.067 0.000 1.292 101 E HN -0.053 nan 8.360 nan 0.000 0.447 102 G N 1.271 110.311 108.800 0.400 0.000 2.553 102 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.242 102 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.242 102 G C -0.147 174.811 174.900 0.096 0.000 1.277 102 G CA -0.038 45.197 45.100 0.225 0.000 0.910 102 G HN 1.319 nan 8.290 nan 0.000 0.576 103 S N -0.989 114.732 115.700 0.036 0.000 2.718 103 S HA 0.708 5.171 4.470 -0.012 0.000 0.300 103 S C 1.391 176.001 174.600 0.015 0.000 1.117 103 S CA 0.001 58.196 58.200 -0.009 0.000 1.002 103 S CB 1.909 65.107 63.200 -0.003 0.000 1.092 103 S HN 1.305 nan 8.310 nan 0.000 0.542 104 L N 0.589 121.825 121.223 0.021 0.000 2.131 104 L HA -0.014 4.319 4.340 -0.012 0.000 0.210 104 L C 2.052 178.939 176.870 0.028 0.000 1.092 104 L CA 1.265 56.128 54.840 0.038 0.000 0.759 104 L CB -0.720 41.373 42.059 0.056 0.000 0.903 104 L HN 0.799 nan 8.230 nan 0.000 0.435 105 L N -0.197 121.036 121.223 0.016 0.000 2.127 105 L HA -0.260 4.072 4.340 -0.012 0.000 0.211 105 L C 2.331 179.204 176.870 0.006 0.000 1.089 105 L CA 1.500 56.343 54.840 0.006 0.000 0.757 105 L CB -0.381 41.679 42.059 0.002 0.000 0.899 105 L HN 0.361 nan 8.230 nan 0.000 0.434 106 E N -1.113 119.096 120.200 0.015 0.000 2.358 106 E HA -0.024 4.319 4.350 -0.012 0.000 0.195 106 E C 0.468 177.081 176.600 0.020 0.000 1.010 106 E CA 0.111 56.521 56.400 0.017 0.000 0.856 106 E CB -0.140 29.575 29.700 0.025 0.000 0.795 106 E HN 0.385 nan 8.360 nan 0.000 0.504 107 T N 2.392 116.963 114.554 0.028 0.000 2.891 107 T HA 0.016 4.359 4.350 -0.012 0.000 0.296 107 T C 0.454 175.176 174.700 0.036 0.000 1.025 107 T CA 0.060 62.186 62.100 0.043 0.000 1.149 107 T CB 0.624 69.537 68.868 0.075 0.000 1.007 107 T HN 0.145 nan 8.240 nan 0.000 0.528 108 S N 2.379 118.107 115.700 0.047 0.000 2.652 108 S HA 0.312 4.774 4.470 -0.012 0.000 0.270 108 S C 1.282 175.923 174.600 0.069 0.000 1.243 108 S CA -1.064 57.159 58.200 0.040 0.000 0.999 108 S CB 1.333 64.556 63.200 0.038 0.000 0.973 108 S HN 0.760 nan 8.310 nan 0.000 0.544 109 K N 0.502 120.927 120.400 0.042 0.000 2.147 109 K HA -0.108 4.205 4.320 -0.012 0.000 0.205 109 K C 2.162 178.844 176.600 0.138 0.000 1.049 109 K CA 1.402 57.727 56.287 0.063 0.000 0.936 109 K CB -0.457 32.052 32.500 0.015 0.000 0.722 109 K HN 0.603 nan 8.250 nan 0.000 0.446 110 S N -0.164 115.593 115.700 0.095 0.000 2.357 110 S HA -0.056 4.407 4.470 -0.012 0.000 0.221 110 S C 1.951 176.612 174.600 0.102 0.000 1.031 110 S CA 1.064 59.318 58.200 0.091 0.000 0.982 110 S CB -0.241 62.997 63.200 0.064 0.000 0.853 110 S HN 0.475 nan 8.310 nan 0.000 0.458 111 A N 0.531 123.407 122.820 0.095 0.000 1.933 111 A HA -0.001 4.312 4.320 -0.012 0.000 0.218 111 A C 1.951 179.581 177.584 0.077 0.000 1.175 111 A CA 1.540 53.616 52.037 0.065 0.000 0.628 111 A CB -1.000 18.024 19.000 0.041 0.000 0.814 111 A HN 0.677 nan 8.150 nan 0.000 0.444 112 F N 1.592 121.536 119.950 -0.009 0.000 2.075 112 F HA -0.209 4.310 4.527 -0.013 0.000 0.297 112 F C 2.077 177.880 175.800 0.004 0.000 1.113 112 F CA 2.159 60.154 58.000 -0.009 0.000 1.218 112 F CB -0.264 38.733 39.000 -0.006 0.000 0.984 112 F HN 0.212 nan 8.300 nan 0.000 0.472 113 N N -0.136 118.637 118.700 0.121 0.000 2.166 113 N HA -0.148 4.585 4.740 -0.012 0.000 0.186 113 N C 1.828 177.314 175.510 -0.041 0.000 1.019 113 N CA 1.941 54.999 53.050 0.013 0.000 0.856 113 N CB -0.957 37.593 38.487 0.104 0.000 0.993 113 N HN 0.333 nan 8.380 nan 0.000 0.426 114 T N 1.246 115.807 114.554 0.013 0.000 2.708 114 T HA -0.052 4.291 4.350 -0.012 0.000 0.266 114 T C 2.021 176.736 174.700 0.025 0.000 1.037 114 T CA 1.388 63.523 62.100 0.059 0.000 1.146 114 T CB -0.324 68.618 68.868 0.123 0.000 0.865 114 T HN 0.342 nan 8.240 nan 0.000 0.435 115 A N 1.948 124.725 122.820 -0.072 0.000 1.883 115 A HA -0.111 4.202 4.320 -0.012 0.000 0.217 115 A C 2.322 179.829 177.584 -0.130 0.000 1.186 115 A CA 1.577 53.541 52.037 -0.122 0.000 0.624 115 A CB -0.588 18.291 19.000 -0.202 0.000 0.822 115 A HN 0.309 nan 8.150 nan 0.000 0.444 116 M N -0.340 119.109 119.600 -0.252 0.000 2.099 116 M HA -0.115 4.358 4.480 -0.012 0.000 0.262 116 M C 1.942 178.223 176.300 -0.032 0.000 1.067 116 M CA 1.527 56.703 55.300 -0.207 0.000 1.124 116 M CB -1.650 30.722 32.600 -0.381 0.000 1.353 116 M HN 0.541 nan 8.290 nan 0.000 0.410 117 E N 0.102 120.300 120.200 -0.004 0.000 2.047 117 E HA -0.140 4.203 4.350 -0.012 0.000 0.191 117 E C 2.053 178.750 176.600 0.162 0.000 0.987 117 E CA 0.961 57.417 56.400 0.094 0.000 0.799 117 E CB 0.021 29.751 29.700 0.050 0.000 0.752 117 E HN 0.334 nan 8.360 nan 0.000 0.449 118 I N 0.829 121.482 120.570 0.138 0.000 2.353 118 I HA -0.127 4.036 4.170 -0.012 0.000 0.248 118 I C 2.098 178.323 176.117 0.180 0.000 1.119 118 I CA 1.143 62.546 61.300 0.171 0.000 1.417 118 I CB -0.886 37.230 38.000 0.194 0.000 1.078 118 I HN -0.050 nan 8.210 nan 0.000 0.421 119 S N -0.094 115.689 115.700 0.138 0.000 2.478 119 S HA 0.091 4.554 4.470 -0.012 0.000 0.222 119 S C 1.912 176.617 174.600 0.175 0.000 1.008 119 S CA 0.298 58.586 58.200 0.146 0.000 0.928 119 S CB 0.490 63.733 63.200 0.073 0.000 0.781 119 S HN 0.213 nan 8.310 nan 0.000 0.518 120 V N -0.805 119.184 119.914 0.124 0.000 3.001 120 V HA 0.142 4.255 4.120 -0.012 0.000 0.228 120 V C 1.559 177.690 176.094 0.061 0.000 1.204 120 V CA 0.221 62.572 62.300 0.085 0.000 1.247 120 V CB -0.847 31.007 31.823 0.051 0.000 1.093 120 V HN 0.382 nan 8.190 nan 0.000 0.504 121 Y N 2.651 122.947 120.300 -0.008 0.000 2.256 121 Y HA -0.272 4.268 4.550 -0.016 0.000 0.288 121 Y C 2.774 178.654 175.900 -0.033 0.000 1.155 121 Y CA 1.729 59.809 58.100 -0.033 0.000 1.203 121 Y CB -0.248 38.191 38.460 -0.035 0.000 0.980 121 Y HN 0.406 nan 8.280 nan 0.000 0.530 122 S N -0.649 115.084 115.700 0.054 0.000 2.440 122 S HA -0.214 4.249 4.470 -0.012 0.000 0.238 122 S C 1.912 176.465 174.600 -0.079 0.000 1.010 122 S CA 1.294 59.549 58.200 0.091 0.000 0.972 122 S CB -0.899 62.517 63.200 0.361 0.000 0.774 122 S HN 0.467 nan 8.310 nan 0.000 0.501 123 L N 1.255 122.292 121.223 -0.310 0.000 2.109 123 L HA 0.257 4.590 4.340 -0.012 0.000 0.207 123 L C 2.155 178.799 176.870 -0.377 0.000 1.086 123 L CA 1.264 55.753 54.840 -0.585 0.000 0.760 123 L CB -0.505 41.138 42.059 -0.692 0.000 0.910 123 L HN 0.316 nan 8.230 nan 0.000 0.437 124 I N -0.310 120.001 120.570 -0.431 0.000 2.113 124 I HA -0.307 3.856 4.170 -0.012 0.000 0.238 124 I C 2.518 178.334 176.117 -0.502 0.000 1.070 124 I CA 1.846 62.875 61.300 -0.451 0.000 1.332 124 I CB -0.387 37.266 38.000 -0.578 0.000 1.044 124 I HN 0.399 nan 8.210 nan 0.000 0.402 125 E N 1.071 120.816 120.200 -0.757 0.000 2.110 125 E HA -0.276 4.066 4.350 -0.012 0.000 0.193 125 E C 2.201 178.472 176.600 -0.549 0.000 0.988 125 E CA 1.239 57.201 56.400 -0.730 0.000 0.804 125 E CB -0.054 29.060 29.700 -0.977 0.000 0.745 125 E HN 0.306 nan 8.360 nan 0.000 0.458 126 L N 0.578 121.623 121.223 -0.298 0.000 2.056 126 L HA -0.115 4.217 4.340 -0.012 0.000 0.207 126 L C 2.234 179.100 176.870 -0.007 0.000 1.078 126 L CA 2.134 57.009 54.840 0.059 0.000 0.749 126 L CB -0.769 41.420 42.059 0.217 0.000 0.901 126 L HN 0.117 nan 8.230 nan 0.000 0.433 127 T N -0.467 114.031 114.554 -0.094 0.000 2.770 127 T HA -0.157 4.186 4.350 -0.012 0.000 0.263 127 T C 1.820 176.476 174.700 -0.073 0.000 1.039 127 T CA 1.499 63.556 62.100 -0.072 0.000 1.142 127 T CB -0.400 68.412 68.868 -0.095 0.000 0.868 127 T HN 0.481 nan 8.240 nan 0.000 0.435 128 N N 0.371 118.998 118.700 -0.122 0.000 2.120 128 N HA -0.143 4.590 4.740 -0.012 0.000 0.188 128 N C 1.692 177.165 175.510 -0.061 0.000 1.024 128 N CA 1.598 54.585 53.050 -0.105 0.000 0.852 128 N CB -0.060 38.340 38.487 -0.146 0.000 1.003 128 N HN 0.265 nan 8.380 nan 0.000 0.424 129 T N 1.402 115.920 114.554 -0.059 0.000 2.720 129 T HA -0.061 4.282 4.350 -0.012 0.000 0.268 129 T C 1.777 176.584 174.700 0.180 0.000 1.037 129 T CA 0.904 63.029 62.100 0.041 0.000 1.144 129 T CB -0.026 68.906 68.868 0.106 0.000 0.864 129 T HN 0.231 nan 8.240 nan 0.000 0.444 130 L N 0.379 121.673 121.223 0.119 0.000 2.592 130 L HA 0.247 4.580 4.340 -0.012 0.000 0.227 130 L C 2.330 179.224 176.870 0.041 0.000 1.127 130 L CA 0.146 55.042 54.840 0.094 0.000 0.884 130 L CB -0.274 41.804 42.059 0.032 0.000 1.065 130 L HN 0.168 nan 8.230 nan 0.000 0.457 131 K N 1.556 121.968 120.400 0.021 0.000 2.089 131 K HA -0.201 4.112 4.320 -0.012 0.000 0.210 131 K C -0.571 176.012 176.600 -0.027 0.000 1.048 131 K CA 1.785 58.053 56.287 -0.031 0.000 0.926 131 K CB -0.646 31.811 32.500 -0.072 0.000 0.714 131 K HN 0.168 nan 8.250 nan 0.000 0.448 132 P HA -0.123 nan 4.420 nan 0.000 0.220 132 P C 0.577 177.881 177.300 0.006 0.000 1.148 132 P CA 0.907 64.040 63.100 0.055 0.000 0.803 132 P CB 0.162 31.981 31.700 0.198 0.000 0.782 133 L N -2.094 119.104 121.223 -0.040 0.000 2.592 133 L HA 0.109 4.442 4.340 -0.012 0.000 0.227 133 L C 0.804 177.621 176.870 -0.088 0.000 1.127 133 L CA 0.335 55.102 54.840 -0.121 0.000 0.884 133 L CB -1.034 40.876 42.059 -0.249 0.000 1.065 133 L HN -0.039 nan 8.230 nan 0.000 0.457 134 L N 0.660 121.849 121.223 -0.057 0.000 2.313 134 L HA 0.177 4.510 4.340 -0.012 0.000 0.282 134 L C 0.492 177.352 176.870 -0.017 0.000 1.092 134 L CA -0.213 54.604 54.840 -0.038 0.000 0.831 134 L CB 0.305 42.348 42.059 -0.027 0.000 1.159 134 L HN 0.181 nan 8.230 nan 0.000 0.442 135 N N 2.099 120.794 118.700 -0.008 0.000 2.327 135 N HA 0.157 4.890 4.740 -0.012 0.000 0.257 135 N C -0.173 175.363 175.510 0.043 0.000 1.281 135 N CA -0.438 52.619 53.050 0.012 0.000 0.942 135 N CB 0.357 38.848 38.487 0.007 0.000 1.199 135 N HN 0.479 nan 8.380 nan 0.000 0.532 136 N N -0.231 118.503 118.700 0.056 0.000 2.482 136 N HA 0.185 4.918 4.740 -0.012 0.000 0.260 136 N C 1.294 176.844 175.510 0.066 0.000 1.236 136 N CA 0.663 53.769 53.050 0.093 0.000 0.938 136 N CB 0.377 38.904 38.487 0.067 0.000 1.128 136 N HN 0.712 nan 8.380 nan 0.000 0.448 137 G N -0.867 107.987 108.800 0.090 0.000 2.212 137 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.266 137 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.266 137 G C 0.384 175.315 174.900 0.051 0.000 0.978 137 G CA 0.558 45.690 45.100 0.053 0.000 0.632 137 G HN 0.941 nan 8.290 nan 0.000 0.537 138 A N -0.297 122.561 122.820 0.064 0.000 2.507 138 A HA 0.596 4.909 4.320 -0.012 0.000 0.235 138 A C 0.801 178.424 177.584 0.066 0.000 1.070 138 A CA 1.472 53.553 52.037 0.074 0.000 0.768 138 A CB 0.545 19.578 19.000 0.056 0.000 1.011 138 A HN 1.756 nan 8.150 nan 0.000 0.502 139 S N 0.381 116.138 115.700 0.096 0.000 2.594 139 S HA 0.542 5.005 4.470 -0.012 0.000 0.296 139 S C -0.989 173.667 174.600 0.093 0.000 1.124 139 S CA -0.581 57.655 58.200 0.060 0.000 1.011 139 S CB 0.963 64.164 63.200 0.001 0.000 1.016 139 S HN 0.840 nan 8.310 nan 0.000 0.485 140 V N 5.656 125.604 119.914 0.056 0.000 2.398 140 V HA 0.631 4.744 4.120 -0.012 0.000 0.286 140 V C -0.423 175.706 176.094 0.057 0.000 1.026 140 V CA -0.702 61.637 62.300 0.065 0.000 0.868 140 V CB 1.162 33.004 31.823 0.031 0.000 0.982 140 V HN 0.794 nan 8.190 nan 0.000 0.443 141 L N 4.648 125.926 121.223 0.091 0.000 2.386 141 L HA 0.861 5.194 4.340 -0.012 0.000 0.271 141 L C -0.252 176.698 176.870 0.134 0.000 0.993 141 L CA 0.455 55.348 54.840 0.088 0.000 0.819 141 L CB 2.275 44.380 42.059 0.078 0.000 1.294 141 L HN 0.755 nan 8.230 nan 0.000 0.414 142 T N 4.095 118.726 114.554 0.127 0.000 2.887 142 T HA 0.673 5.015 4.350 -0.012 0.000 0.292 142 T C -1.540 173.245 174.700 0.142 0.000 1.087 142 T CA -0.632 61.587 62.100 0.198 0.000 1.009 142 T CB 0.899 69.897 68.868 0.216 0.000 1.203 142 T HN 0.417 nan 8.240 nan 0.000 0.518 143 L N 2.670 123.984 121.223 0.152 0.000 2.329 143 L HA 0.706 5.039 4.340 -0.012 0.000 0.279 143 L C 0.355 177.299 176.870 0.123 0.000 1.014 143 L CA -0.304 54.603 54.840 0.113 0.000 0.814 143 L CB 1.387 43.507 42.059 0.100 0.000 1.257 143 L HN 0.755 nan 8.230 nan 0.000 0.424 144 S N 2.179 117.941 115.700 0.102 0.000 2.811 144 S HA 0.780 5.243 4.470 -0.012 0.000 0.311 144 S C -1.810 172.916 174.600 0.209 0.000 1.152 144 S CA -0.290 57.992 58.200 0.136 0.000 0.864 144 S CB 1.844 65.079 63.200 0.059 0.000 1.226 144 S HN 0.433 nan 8.310 nan 0.000 0.541 145 Y N 0.521 120.852 120.300 0.053 0.000 2.552 145 Y HA 0.425 4.967 4.550 -0.012 0.000 0.337 145 Y C 0.400 176.335 175.900 0.058 0.000 1.094 145 Y CA -0.848 57.266 58.100 0.024 0.000 1.028 145 Y CB 0.821 39.239 38.460 -0.070 0.000 1.321 145 Y HN 0.613 nan 8.280 nan 0.000 0.456 146 L N 2.830 123.740 121.223 -0.523 0.000 2.197 146 L HA -0.197 4.136 4.340 -0.012 0.000 0.215 146 L C 1.845 178.533 176.870 -0.303 0.000 1.095 146 L CA 2.125 56.795 54.840 -0.284 0.000 0.764 146 L CB -0.469 41.402 42.059 -0.313 0.000 0.897 146 L HN 1.075 nan 8.230 nan 0.000 0.436 147 G N -1.157 107.312 108.800 -0.550 0.000 2.527 147 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.219 147 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.219 147 G C 1.628 176.621 174.900 0.155 0.000 1.117 147 G CA 0.894 45.908 45.100 -0.144 0.000 0.759 147 G HN 0.599 nan 8.290 nan 0.000 0.556 148 S N 0.258 116.046 115.700 0.147 0.000 2.387 148 S HA -0.101 4.362 4.470 -0.012 0.000 0.226 148 S C 2.137 176.814 174.600 0.128 0.000 1.026 148 S CA 1.816 60.117 58.200 0.168 0.000 0.972 148 S CB -0.434 62.854 63.200 0.147 0.000 0.814 148 S HN 0.458 nan 8.310 nan 0.000 0.477 149 T N -2.417 112.202 114.554 0.109 0.000 3.010 149 T HA 0.418 4.761 4.350 -0.012 0.000 0.257 149 T C 0.306 175.061 174.700 0.092 0.000 1.020 149 T CA -0.413 61.750 62.100 0.105 0.000 0.938 149 T CB 0.232 69.171 68.868 0.119 0.000 1.049 149 T HN 0.030 nan 8.240 nan 0.000 0.522 150 K N 0.893 121.340 120.400 0.077 0.000 2.443 150 K HA 0.392 4.705 4.320 -0.012 0.000 0.251 150 K C -1.694 174.967 176.600 0.102 0.000 0.972 150 K CA -0.969 55.368 56.287 0.083 0.000 0.833 150 K CB 2.124 34.655 32.500 0.053 0.000 1.317 150 K HN 0.251 nan 8.250 nan 0.000 0.441 151 Y N 2.308 122.624 120.300 0.027 0.000 2.377 151 Y HA 0.270 4.812 4.550 -0.012 0.000 0.330 151 Y C -0.657 175.257 175.900 0.025 0.000 1.108 151 Y CA 0.008 58.129 58.100 0.035 0.000 1.308 151 Y CB 0.612 39.079 38.460 0.012 0.000 1.216 151 Y HN 0.294 nan 8.280 nan 0.000 0.518 152 M N 5.820 125.017 119.600 -0.671 0.000 2.393 152 M HA 0.390 4.863 4.480 -0.012 0.000 0.299 152 M C -0.329 175.559 176.300 -0.688 0.000 1.103 152 M CA -1.115 53.898 55.300 -0.480 0.000 0.910 152 M CB 1.422 33.901 32.600 -0.202 0.000 1.659 152 M HN 0.826 nan 8.290 nan 0.000 0.445 153 A N 2.295 124.881 122.820 -0.390 0.000 2.573 153 A HA -0.002 4.311 4.320 -0.012 0.000 0.266 153 A C 0.291 177.952 177.584 0.128 0.000 1.007 153 A CA 0.741 52.738 52.037 -0.067 0.000 0.878 153 A CB -1.147 17.899 19.000 0.076 0.000 0.886 153 A HN 0.989 nan 8.150 nan 0.000 0.507 154 H N -0.339 118.696 119.070 -0.059 0.000 2.845 154 H HA -0.266 4.283 4.556 -0.012 0.000 0.296 154 H C 0.362 175.732 175.328 0.071 0.000 1.116 154 H CA 1.703 57.771 56.048 0.034 0.000 1.162 154 H CB -2.271 27.523 29.762 0.053 0.000 1.338 154 H HN 0.817 nan 8.280 nan 0.000 0.370 155 Y N 0.644 120.922 120.300 -0.038 0.000 2.293 155 Y HA -0.200 4.343 4.550 -0.012 0.000 0.291 155 Y C 1.566 177.471 175.900 0.008 0.000 1.137 155 Y CA 1.506 59.610 58.100 0.007 0.000 1.202 155 Y CB -0.029 38.450 38.460 0.031 0.000 0.990 155 Y HN 0.567 nan 8.280 nan 0.000 0.537 156 N N -1.509 117.210 118.700 0.031 0.000 1.150 156 N HA -0.418 4.315 4.740 -0.012 0.000 0.130 156 N C 1.039 176.522 175.510 -0.046 0.000 0.650 156 N CA 1.566 54.618 53.050 0.002 0.000 0.910 156 N CB -1.411 37.075 38.487 -0.002 0.000 1.255 156 N HN 0.201 nan 8.380 nan 0.000 0.537 157 V N 0.327 120.202 119.914 -0.064 0.000 2.594 157 V HA -0.140 3.973 4.120 -0.012 0.000 0.253 157 V C 2.167 178.167 176.094 -0.155 0.000 1.069 157 V CA 2.327 64.601 62.300 -0.042 0.000 1.082 157 V CB -0.319 31.497 31.823 -0.012 0.000 0.680 157 V HN 0.483 nan 8.190 nan 0.000 0.469 158 M N 0.793 120.187 119.600 -0.343 0.000 2.374 158 M HA 0.111 4.584 4.480 -0.012 0.000 0.264 158 M C 1.837 177.908 176.300 -0.381 0.000 1.067 158 M CA 1.712 56.708 55.300 -0.506 0.000 1.103 158 M CB -0.971 31.050 32.600 -0.966 0.000 1.402 158 M HN 0.315 nan 8.290 nan 0.000 0.444 159 G N -0.437 108.231 108.800 -0.219 0.000 2.403 159 G HA2 -0.112 3.841 3.960 -0.012 0.000 0.216 159 G HA3 -0.112 3.841 3.960 -0.012 0.000 0.216 159 G C 1.254 176.234 174.900 0.133 0.000 1.154 159 G CA 0.619 45.836 45.100 0.194 0.000 0.784 159 G HN 0.422 nan 8.290 nan 0.000 0.538 160 L N 1.216 122.480 121.223 0.068 0.000 2.109 160 L HA 0.195 4.528 4.340 -0.012 0.000 0.207 160 L C 3.198 180.092 176.870 0.041 0.000 1.086 160 L CA 1.531 56.421 54.840 0.083 0.000 0.760 160 L CB -0.727 41.407 42.059 0.125 0.000 0.910 160 L HN 0.257 nan 8.230 nan 0.000 0.437 161 A N -0.812 121.996 122.820 -0.020 0.000 1.877 161 A HA -0.163 4.150 4.320 -0.012 0.000 0.216 161 A C 2.290 179.902 177.584 0.047 0.000 1.186 161 A CA 1.357 53.376 52.037 -0.031 0.000 0.620 161 A CB -0.320 18.633 19.000 -0.078 0.000 0.822 161 A HN 0.199 nan 8.150 nan 0.000 0.443 162 K N 0.044 120.504 120.400 0.100 0.000 2.148 162 K HA 0.012 4.325 4.320 -0.012 0.000 0.204 162 K C 2.205 178.881 176.600 0.127 0.000 1.050 162 K CA 1.263 57.642 56.287 0.154 0.000 0.942 162 K CB -0.826 31.839 32.500 0.276 0.000 0.724 162 K HN 0.457 nan 8.250 nan 0.000 0.446 163 A N 1.471 124.364 122.820 0.122 0.000 1.873 163 A HA -0.067 4.245 4.320 -0.012 0.000 0.215 163 A C 2.428 180.068 177.584 0.093 0.000 1.186 163 A CA 2.035 54.137 52.037 0.108 0.000 0.616 163 A CB -0.623 18.443 19.000 0.110 0.000 0.823 163 A HN 0.279 nan 8.150 nan 0.000 0.442 164 A N -0.545 122.324 122.820 0.081 0.000 1.902 164 A HA -0.041 4.271 4.320 -0.012 0.000 0.217 164 A C 2.134 179.760 177.584 0.070 0.000 1.181 164 A CA 1.711 53.790 52.037 0.070 0.000 0.623 164 A CB -0.637 18.391 19.000 0.046 0.000 0.818 164 A HN 0.669 nan 8.150 nan 0.000 0.443 165 L N 0.220 121.485 121.223 0.069 0.000 2.042 165 L HA -0.184 4.149 4.340 -0.012 0.000 0.210 165 L C 2.176 179.085 176.870 0.064 0.000 1.076 165 L CA 2.484 57.364 54.840 0.066 0.000 0.749 165 L CB -0.560 41.553 42.059 0.090 0.000 0.893 165 L HN 0.531 nan 8.230 nan 0.000 0.432 166 E N -1.514 118.728 120.200 0.070 0.000 2.204 166 E HA -0.180 4.163 4.350 -0.012 0.000 0.194 166 E C 2.229 178.872 176.600 0.072 0.000 0.989 166 E CA 1.046 57.480 56.400 0.057 0.000 0.824 166 E CB -0.114 29.614 29.700 0.048 0.000 0.756 166 E HN 0.524 nan 8.360 nan 0.000 0.477 167 S N 0.458 116.221 115.700 0.104 0.000 2.371 167 S HA -0.093 4.370 4.470 -0.012 0.000 0.224 167 S C 2.118 176.859 174.600 0.236 0.000 1.029 167 S CA 0.974 59.277 58.200 0.172 0.000 0.978 167 S CB -0.082 63.231 63.200 0.189 0.000 0.833 167 S HN 0.324 nan 8.310 nan 0.000 0.466 168 A N 0.922 123.833 122.820 0.152 0.000 1.908 168 A HA -0.029 4.284 4.320 -0.012 0.000 0.218 168 A C 2.309 179.951 177.584 0.097 0.000 1.181 168 A CA 1.775 53.886 52.037 0.123 0.000 0.627 168 A CB -1.114 17.907 19.000 0.034 0.000 0.818 168 A HN 0.441 nan 8.150 nan 0.000 0.445 169 V N -0.071 119.878 119.914 0.057 0.000 2.392 169 V HA -0.300 3.813 4.120 -0.012 0.000 0.249 169 V C 2.693 178.797 176.094 0.016 0.000 1.059 169 V CA 2.381 64.696 62.300 0.025 0.000 1.051 169 V CB -0.753 31.080 31.823 0.016 0.000 0.658 169 V HN 0.546 nan 8.190 nan 0.000 0.455 170 R N -1.594 118.913 120.500 0.012 0.000 2.075 170 R HA -0.125 4.207 4.340 -0.012 0.000 0.232 170 R C 2.309 178.525 176.300 -0.141 0.000 1.126 170 R CA 1.779 57.829 56.100 -0.083 0.000 0.963 170 R CB -0.391 29.822 30.300 -0.145 0.000 0.858 170 R HN 0.522 nan 8.270 nan 0.000 0.435 171 Y N 0.788 121.084 120.300 -0.007 0.000 2.263 171 Y HA -0.105 4.438 4.550 -0.011 0.000 0.292 171 Y C 2.191 178.082 175.900 -0.015 0.000 1.130 171 Y CA 0.971 59.066 58.100 -0.009 0.000 1.179 171 Y CB -0.119 38.338 38.460 -0.006 0.000 0.998 171 Y HN -0.015 nan 8.280 nan 0.000 0.532 172 L N -1.053 120.239 121.223 0.116 0.000 2.141 172 L HA -0.204 4.128 4.340 -0.012 0.000 0.209 172 L C 2.586 179.469 176.870 0.023 0.000 1.094 172 L CA 0.928 55.798 54.840 0.049 0.000 0.763 172 L CB -0.694 41.371 42.059 0.011 0.000 0.908 172 L HN 0.232 nan 8.230 nan 0.000 0.437 173 A N -0.394 122.428 122.820 0.003 0.000 1.930 173 A HA -0.108 4.205 4.320 -0.012 0.000 0.217 173 A C 2.258 179.829 177.584 -0.022 0.000 1.175 173 A CA 1.431 53.459 52.037 -0.015 0.000 0.627 173 A CB -0.540 18.441 19.000 -0.033 0.000 0.815 173 A HN 0.208 nan 8.150 nan 0.000 0.443 174 V N 0.360 120.256 119.914 -0.030 0.000 2.591 174 V HA -0.155 3.958 4.120 -0.012 0.000 0.249 174 V C 1.947 178.039 176.094 -0.004 0.000 1.053 174 V CA 1.942 64.222 62.300 -0.035 0.000 1.068 174 V CB -0.663 31.126 31.823 -0.058 0.000 0.689 174 V HN 0.454 nan 8.190 nan 0.000 0.462 175 D N 0.329 120.748 120.400 0.032 0.000 2.144 175 D HA -0.047 4.586 4.640 -0.012 0.000 0.200 175 D C 1.943 178.297 176.300 0.090 0.000 0.978 175 D CA 1.260 55.294 54.000 0.055 0.000 0.833 175 D CB 0.061 40.898 40.800 0.062 0.000 0.961 175 D HN 0.359 nan 8.370 nan 0.000 0.470 176 L N -0.192 121.076 121.223 0.075 0.000 2.554 176 L HA 0.227 4.560 4.340 -0.012 0.000 0.225 176 L C 2.351 179.262 176.870 0.070 0.000 1.104 176 L CA 0.238 55.150 54.840 0.120 0.000 0.866 176 L CB 0.044 42.137 42.059 0.058 0.000 1.047 176 L HN -0.022 nan 8.230 nan 0.000 0.468 177 G N 0.678 109.475 108.800 -0.005 0.000 2.432 177 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.219 177 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.219 177 G C 1.590 176.386 174.900 -0.173 0.000 1.135 177 G CA 0.431 45.496 45.100 -0.058 0.000 0.767 177 G HN 0.312 nan 8.290 nan 0.000 0.550 178 K N -0.117 120.149 120.400 -0.222 0.000 2.209 178 K HA -0.065 4.248 4.320 -0.012 0.000 0.204 178 K C 1.439 177.651 176.600 -0.647 0.000 1.048 178 K CA 0.962 56.998 56.287 -0.419 0.000 0.940 178 K CB -0.126 32.110 32.500 -0.440 0.000 0.729 178 K HN 0.407 nan 8.250 nan 0.000 0.451 179 H N -0.122 118.795 119.070 -0.255 0.000 2.519 179 H HA 0.123 4.672 4.556 -0.012 0.000 0.289 179 H C -0.260 174.994 175.328 -0.123 0.000 1.040 179 H CA 0.133 56.066 56.048 -0.190 0.000 1.165 179 H CB 0.106 29.837 29.762 -0.052 0.000 1.462 179 H HN 0.310 nan 8.280 nan 0.000 0.555 180 H N -1.142 117.957 119.070 0.048 0.000 3.047 180 H HA -0.152 4.398 4.556 -0.011 0.000 0.263 180 H C 0.314 175.660 175.328 0.030 0.000 1.168 180 H CA 0.731 56.794 56.048 0.024 0.000 1.152 180 H CB -2.054 27.719 29.762 0.019 0.000 1.278 180 H HN 0.388 nan 8.280 nan 0.000 0.339 181 I N 1.667 122.297 120.570 0.101 0.000 2.396 181 I HA 0.255 4.417 4.170 -0.012 0.000 0.292 181 I C 0.951 177.090 176.117 0.036 0.000 0.999 181 I CA -0.211 61.132 61.300 0.072 0.000 1.310 181 I CB 1.231 39.271 38.000 0.066 0.000 1.404 181 I HN -0.075 nan 8.210 nan 0.000 0.496 182 R N 4.586 125.099 120.500 0.022 0.000 2.604 182 R HA 0.784 5.116 4.340 -0.012 0.000 0.287 182 R C -1.335 174.964 176.300 -0.002 0.000 0.970 182 R CA -0.871 55.227 56.100 -0.003 0.000 0.946 182 R CB 2.262 32.545 30.300 -0.028 0.000 1.127 182 R HN 0.334 nan 8.270 nan 0.000 0.473 183 V N 2.017 121.925 119.914 -0.010 0.000 2.623 183 V HA 0.422 4.535 4.120 -0.012 0.000 0.304 183 V C -0.724 175.364 176.094 -0.011 0.000 1.054 183 V CA -0.893 61.403 62.300 -0.005 0.000 0.882 183 V CB 1.951 33.771 31.823 -0.005 0.000 1.002 183 V HN 0.879 nan 8.190 nan 0.000 0.424 184 N N 1.169 119.868 118.700 -0.003 0.000 2.853 184 N HA 0.893 5.626 4.740 -0.012 0.000 0.258 184 N C -1.133 174.388 175.510 0.019 0.000 1.444 184 N CA -0.624 52.425 53.050 -0.001 0.000 0.837 184 N CB 2.199 40.678 38.487 -0.013 0.000 1.489 184 N HN 0.929 nan 8.380 nan 0.000 0.529 185 A N 0.698 123.527 122.820 0.016 0.000 2.374 185 A HA 0.606 4.919 4.320 -0.012 0.000 0.305 185 A C -1.496 176.093 177.584 0.008 0.000 1.053 185 A CA -0.463 51.585 52.037 0.019 0.000 0.726 185 A CB 0.718 19.718 19.000 -0.000 0.000 1.229 185 A HN 0.626 nan 8.150 nan 0.000 0.431 186 L N 2.486 123.726 121.223 0.029 0.000 2.265 186 L HA 0.512 4.845 4.340 -0.012 0.000 0.289 186 L C 0.203 177.044 176.870 -0.047 0.000 1.033 186 L CA -0.231 54.622 54.840 0.022 0.000 0.814 186 L CB 1.408 43.516 42.059 0.080 0.000 1.203 186 L HN 0.640 nan 8.230 nan 0.000 0.423 187 S N 4.555 120.132 115.700 -0.204 0.000 2.473 187 S HA 0.584 5.047 4.470 -0.012 0.000 0.312 187 S C 0.176 174.766 174.600 -0.017 0.000 1.087 187 S CA -0.597 57.464 58.200 -0.233 0.000 1.077 187 S CB 0.305 62.987 63.200 -0.864 0.000 1.065 187 S HN 0.727 nan 8.310 nan 0.000 0.510 188 A N 3.909 126.795 122.820 0.109 0.000 2.322 188 A HA 0.746 5.059 4.320 -0.012 0.000 0.269 188 A C 0.843 178.590 177.584 0.272 0.000 1.094 188 A CA -0.257 51.875 52.037 0.159 0.000 0.807 188 A CB 0.236 19.312 19.000 0.125 0.000 1.047 188 A HN 0.846 nan 8.150 nan 0.000 0.487 189 G N 0.210 109.151 108.800 0.235 0.000 2.562 189 G HA2 0.522 4.475 3.960 -0.012 0.000 0.275 189 G HA3 0.522 4.475 3.960 -0.012 0.000 0.275 189 G C -2.723 172.290 174.900 0.188 0.000 1.196 189 G CA -1.344 43.908 45.100 0.254 0.000 0.908 189 G HN 0.545 nan 8.290 nan 0.000 0.524 190 P HA 0.195 nan 4.420 nan 0.000 0.264 190 P C -0.420 176.996 177.300 0.192 0.000 1.183 190 P CA 0.313 63.474 63.100 0.101 0.000 0.763 190 P CB 0.654 32.261 31.700 -0.155 0.000 0.807 191 I N 1.190 121.975 120.570 0.358 0.000 2.841 191 I HA 0.418 4.581 4.170 -0.012 0.000 0.298 191 I C -0.656 175.611 176.117 0.251 0.000 1.304 191 I CA -1.557 59.899 61.300 0.260 0.000 1.019 191 I CB 2.125 40.211 38.000 0.144 0.000 1.282 191 I HN 0.050 nan 8.210 nan 0.000 0.432 192 R N 4.530 125.157 120.500 0.211 0.000 2.404 192 R HA 0.455 4.788 4.340 -0.012 0.000 0.315 192 R C -0.901 175.399 176.300 -0.000 0.000 1.032 192 R CA 0.714 56.873 56.100 0.098 0.000 0.992 192 R CB 0.003 30.374 30.300 0.117 0.000 0.959 192 R HN 0.742 nan 8.270 nan 0.000 0.428 193 T N 0.808 115.303 114.554 -0.098 0.000 2.754 193 T HA 0.227 4.570 4.350 -0.012 0.000 0.296 193 T C 0.492 175.127 174.700 -0.108 0.000 1.205 193 T CA -0.681 61.372 62.100 -0.078 0.000 1.009 193 T CB 0.553 69.380 68.868 -0.069 0.000 1.368 193 T HN 0.346 nan 8.240 nan 0.000 0.509 194 L N 1.380 122.561 121.223 -0.070 0.000 2.046 194 L HA 0.215 4.548 4.340 -0.012 0.000 0.208 194 L C 2.749 179.571 176.870 -0.079 0.000 1.077 194 L CA 2.691 57.494 54.840 -0.061 0.000 0.747 194 L CB -1.365 40.674 42.059 -0.034 0.000 0.896 194 L HN 0.930 nan 8.230 nan 0.000 0.432 195 A N -0.911 121.860 122.820 -0.082 0.000 1.898 195 A HA -0.174 4.139 4.320 -0.012 0.000 0.216 195 A C 2.462 179.921 177.584 -0.209 0.000 1.181 195 A CA 1.886 53.870 52.037 -0.089 0.000 0.620 195 A CB -1.091 17.880 19.000 -0.048 0.000 0.819 195 A HN 0.658 nan 8.150 nan 0.000 0.442 196 S N 0.652 116.134 115.700 -0.364 0.000 2.402 196 S HA -0.164 4.298 4.470 -0.012 0.000 0.229 196 S C 2.025 176.208 174.600 -0.695 0.000 1.021 196 S CA 1.644 59.358 58.200 -0.809 0.000 0.974 196 S CB -0.957 61.456 63.200 -1.312 0.000 0.800 196 S HN 0.920 nan 8.310 nan 0.000 0.484 197 S N 1.269 116.751 115.700 -0.364 0.000 2.474 197 S HA 0.121 4.584 4.470 -0.012 0.000 0.235 197 S C 1.791 176.327 174.600 -0.106 0.000 0.997 197 S CA 0.667 58.762 58.200 -0.174 0.000 0.949 197 S CB -0.978 62.168 63.200 -0.091 0.000 0.766 197 S HN 0.673 nan 8.310 nan 0.000 0.517 198 G N 0.609 109.336 108.800 -0.121 0.000 2.880 198 G HA2 0.338 4.291 3.960 -0.012 0.000 0.209 198 G HA3 0.338 4.291 3.960 -0.012 0.000 0.209 198 G C 0.392 175.262 174.900 -0.049 0.000 1.157 198 G CA -0.356 44.708 45.100 -0.060 0.000 0.779 198 G HN 0.528 nan 8.290 nan 0.000 0.539 199 I N 1.656 122.182 120.570 -0.073 0.000 2.396 199 I HA 0.401 4.563 4.170 -0.012 0.000 0.292 199 I C 0.864 177.025 176.117 0.074 0.000 0.999 199 I CA -0.947 60.356 61.300 0.004 0.000 1.310 199 I CB 1.655 39.675 38.000 0.034 0.000 1.404 199 I HN 0.036 nan 8.210 nan 0.000 0.496 200 A N 4.210 127.062 122.820 0.054 0.000 2.531 200 A HA 0.111 4.424 4.320 -0.012 0.000 0.236 200 A C 0.686 178.310 177.584 0.067 0.000 1.062 200 A CA 0.208 52.266 52.037 0.035 0.000 0.760 200 A CB -0.324 18.659 19.000 -0.027 0.000 0.995 200 A HN 1.055 nan 8.150 nan 0.000 0.501 201 D N -0.212 120.222 120.400 0.058 0.000 2.845 201 D HA -0.338 4.295 4.640 -0.012 0.000 0.229 201 D C 0.027 176.383 176.300 0.094 0.000 1.170 201 D CA 1.536 55.571 54.000 0.060 0.000 0.717 201 D CB -2.207 38.596 40.800 0.005 0.000 1.073 201 D HN 0.574 nan 8.370 nan 0.000 0.424 202 F N 0.167 120.121 119.950 0.005 0.000 2.250 202 F HA -0.075 4.445 4.527 -0.012 0.000 0.301 202 F C 2.373 178.191 175.800 0.030 0.000 1.077 202 F CA 1.015 59.019 58.000 0.007 0.000 1.348 202 F CB -0.014 38.984 39.000 -0.004 0.000 1.040 202 F HN -0.088 nan 8.300 nan 0.000 0.509 203 R N -0.114 120.442 120.500 0.093 0.000 2.120 203 R HA -0.175 4.158 4.340 -0.012 0.000 0.234 203 R C 2.295 178.600 176.300 0.009 0.000 1.123 203 R CA 1.428 57.556 56.100 0.047 0.000 0.975 203 R CB -0.620 29.738 30.300 0.095 0.000 0.866 203 R HN 0.324 nan 8.270 nan 0.000 0.446 204 M N -0.297 119.319 119.600 0.027 0.000 2.156 204 M HA -0.057 4.416 4.480 -0.012 0.000 0.264 204 M C 1.816 178.126 176.300 0.018 0.000 1.067 204 M CA 1.674 57.028 55.300 0.091 0.000 1.131 204 M CB -0.249 32.401 32.600 0.083 0.000 1.368 204 M HN 0.135 nan 8.290 nan 0.000 0.416 205 I N 0.486 120.972 120.570 -0.141 0.000 2.286 205 I HA -0.316 3.847 4.170 -0.012 0.000 0.248 205 I C 2.313 178.285 176.117 -0.240 0.000 1.115 205 I CA 0.803 61.980 61.300 -0.205 0.000 1.392 205 I CB -0.524 37.288 38.000 -0.313 0.000 1.065 205 I HN 0.274 nan 8.210 nan 0.000 0.418 206 L N 0.927 121.910 121.223 -0.401 0.000 2.027 206 L HA -0.187 4.146 4.340 -0.012 0.000 0.206 206 L C 2.420 179.255 176.870 -0.057 0.000 1.074 206 L CA 1.901 56.557 54.840 -0.306 0.000 0.745 206 L CB -0.536 41.320 42.059 -0.338 0.000 0.898 206 L HN 0.057 nan 8.230 nan 0.000 0.433 207 K N -2.091 118.343 120.400 0.058 0.000 2.057 207 K HA -0.245 4.068 4.320 -0.012 0.000 0.207 207 K C 1.971 178.750 176.600 0.299 0.000 1.049 207 K CA 1.826 58.237 56.287 0.207 0.000 0.931 207 K CB -0.451 32.253 32.500 0.340 0.000 0.714 207 K HN 0.311 nan 8.250 nan 0.000 0.440 208 W N 2.179 123.514 121.300 0.058 0.000 2.358 208 W HA -0.152 4.501 4.660 -0.012 0.000 0.303 208 W C 1.690 178.187 176.519 -0.035 0.000 1.208 208 W CA 1.550 58.854 57.345 -0.069 0.000 1.274 208 W CB -0.378 28.895 29.460 -0.313 0.000 1.138 208 W HN 0.102 nan 8.180 nan 0.000 0.515 209 N N -0.277 118.404 118.700 -0.032 0.000 2.142 209 N HA -0.189 4.543 4.740 -0.012 0.000 0.186 209 N C 1.689 177.172 175.510 -0.045 0.000 1.023 209 N CA 1.709 54.650 53.050 -0.183 0.000 0.852 209 N CB -0.558 37.758 38.487 -0.285 0.000 0.998 209 N HN 0.241 nan 8.380 nan 0.000 0.424 210 E N 0.355 120.548 120.200 -0.011 0.000 2.058 210 E HA -0.168 4.175 4.350 -0.012 0.000 0.194 210 E C 1.600 178.207 176.600 0.012 0.000 0.997 210 E CA 1.070 57.478 56.400 0.014 0.000 0.801 210 E CB -0.052 29.667 29.700 0.031 0.000 0.746 210 E HN 0.378 nan 8.360 nan 0.000 0.450 211 I N 0.803 121.382 120.570 0.014 0.000 2.584 211 I HA -0.147 4.016 4.170 -0.012 0.000 0.255 211 I C 1.779 177.853 176.117 -0.071 0.000 1.145 211 I CA 0.497 61.806 61.300 0.015 0.000 1.462 211 I CB -0.125 37.950 38.000 0.125 0.000 1.102 211 I HN 0.087 nan 8.210 nan 0.000 0.433 212 N N 1.075 119.663 118.700 -0.187 0.000 2.299 212 N HA 0.153 4.886 4.740 -0.012 0.000 0.187 212 N C 0.590 176.070 175.510 -0.051 0.000 1.099 212 N CA 0.096 53.010 53.050 -0.227 0.000 0.867 212 N CB 0.522 38.663 38.487 -0.578 0.000 0.974 212 N HN 0.123 nan 8.380 nan 0.000 0.477 213 A N 1.887 124.748 122.820 0.069 0.000 2.388 213 A HA 0.307 4.620 4.320 -0.012 0.000 0.257 213 A C -1.303 176.282 177.584 0.000 0.000 1.095 213 A CA -1.022 51.077 52.037 0.104 0.000 0.791 213 A CB 0.466 19.554 19.000 0.147 0.000 1.029 213 A HN -0.084 nan 8.150 nan 0.000 0.489 214 P HA -0.166 nan 4.420 nan 0.000 0.216 214 P C 0.984 178.271 177.300 -0.021 0.000 1.153 214 P CA 1.210 64.281 63.100 -0.049 0.000 0.858 214 P CB 0.040 31.694 31.700 -0.076 0.000 0.789 215 L N -1.680 119.542 121.223 -0.002 0.000 2.610 215 L HA 0.089 4.422 4.340 -0.012 0.000 0.232 215 L C 0.385 177.258 176.870 0.005 0.000 1.149 215 L CA 0.078 54.921 54.840 0.005 0.000 0.872 215 L CB -0.679 41.392 42.059 0.018 0.000 0.992 215 L HN -0.039 nan 8.230 nan 0.000 0.447 216 R N 1.624 122.126 120.500 0.003 0.000 3.092 216 R HA -0.216 4.116 4.340 -0.012 0.000 0.245 216 R C -0.404 175.897 176.300 0.001 0.000 0.881 216 R CA 0.780 56.879 56.100 -0.001 0.000 0.614 216 R CB -1.789 28.503 30.300 -0.013 0.000 1.128 216 R HN 0.546 nan 8.270 nan 0.000 0.483 217 K N -1.436 118.973 120.400 0.015 0.000 2.703 217 K HA 0.270 4.582 4.320 -0.012 0.000 0.285 217 K C -1.384 175.234 176.600 0.029 0.000 1.014 217 K CA -1.124 55.173 56.287 0.017 0.000 0.858 217 K CB 0.810 33.320 32.500 0.016 0.000 1.467 217 K HN -0.078 nan 8.250 nan 0.000 0.383 218 N N 0.785 119.503 118.700 0.030 0.000 2.515 218 N HA 0.265 4.998 4.740 -0.012 0.000 0.279 218 N C -0.187 175.354 175.510 0.053 0.000 1.164 218 N CA -0.379 52.694 53.050 0.038 0.000 0.982 218 N CB 1.513 40.022 38.487 0.037 0.000 1.170 218 N HN 0.531 nan 8.380 nan 0.000 0.474 219 V N -0.784 119.170 119.914 0.067 0.000 2.775 219 V HA 0.378 4.491 4.120 -0.012 0.000 0.299 219 V C 0.786 176.924 176.094 0.074 0.000 1.062 219 V CA -0.798 61.546 62.300 0.073 0.000 1.063 219 V CB 0.658 32.533 31.823 0.087 0.000 0.994 219 V HN 0.727 nan 8.190 nan 0.000 0.483 220 S N 3.761 119.503 115.700 0.069 0.000 2.652 220 S HA 0.416 4.879 4.470 -0.012 0.000 0.270 220 S C 0.664 175.313 174.600 0.082 0.000 1.243 220 S CA -0.333 57.911 58.200 0.072 0.000 0.999 220 S CB 1.394 64.633 63.200 0.064 0.000 0.973 220 S HN 1.015 nan 8.310 nan 0.000 0.544 221 L N 0.876 122.153 121.223 0.091 0.000 2.191 221 L HA 0.024 4.356 4.340 -0.012 0.000 0.212 221 L C 2.440 179.367 176.870 0.095 0.000 1.103 221 L CA 2.001 56.904 54.840 0.105 0.000 0.769 221 L CB -0.971 41.166 42.059 0.130 0.000 0.908 221 L HN 1.019 nan 8.230 nan 0.000 0.438 222 E N -0.636 119.615 120.200 0.084 0.000 2.107 222 E HA -0.218 4.125 4.350 -0.012 0.000 0.191 222 E C 1.910 178.551 176.600 0.069 0.000 0.982 222 E CA 1.173 57.616 56.400 0.071 0.000 0.809 222 E CB -0.033 29.707 29.700 0.065 0.000 0.756 222 E HN 0.637 nan 8.360 nan 0.000 0.459 223 E N -0.108 120.133 120.200 0.069 0.000 2.106 223 E HA -0.152 4.191 4.350 -0.012 0.000 0.192 223 E C 2.157 178.804 176.600 0.077 0.000 0.984 223 E CA 1.223 57.663 56.400 0.068 0.000 0.806 223 E CB 0.172 29.910 29.700 0.063 0.000 0.750 223 E HN 0.154 nan 8.360 nan 0.000 0.458 224 V N 0.775 120.738 119.914 0.082 0.000 2.379 224 V HA -0.150 3.963 4.120 -0.012 0.000 0.245 224 V C 2.347 178.496 176.094 0.091 0.000 1.044 224 V CA 1.901 64.254 62.300 0.088 0.000 1.036 224 V CB -0.900 30.978 31.823 0.091 0.000 0.664 224 V HN 0.398 nan 8.190 nan 0.000 0.453 225 G N 0.086 108.936 108.800 0.082 0.000 2.446 225 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.217 225 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.217 225 G C 1.392 176.337 174.900 0.076 0.000 1.168 225 G CA 1.257 46.399 45.100 0.070 0.000 0.771 225 G HN 0.614 nan 8.290 nan 0.000 0.551 226 N N 0.760 119.509 118.700 0.081 0.000 2.166 226 N HA -0.027 4.706 4.740 -0.012 0.000 0.186 226 N C 2.563 178.153 175.510 0.133 0.000 1.019 226 N CA 0.765 53.871 53.050 0.095 0.000 0.856 226 N CB -0.147 38.389 38.487 0.082 0.000 0.993 226 N HN 0.363 nan 8.380 nan 0.000 0.426 227 A N 0.940 123.846 122.820 0.144 0.000 1.902 227 A HA -0.042 4.271 4.320 -0.012 0.000 0.217 227 A C 2.349 180.078 177.584 0.241 0.000 1.181 227 A CA 1.818 53.991 52.037 0.227 0.000 0.623 227 A CB -1.237 17.889 19.000 0.210 0.000 0.818 227 A HN 0.395 nan 8.150 nan 0.000 0.443 228 G N -0.760 108.131 108.800 0.151 0.000 2.421 228 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.216 228 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.216 228 G C 1.607 176.525 174.900 0.030 0.000 1.171 228 G CA 1.265 46.423 45.100 0.096 0.000 0.775 228 G HN 0.404 nan 8.290 nan 0.000 0.543 229 M N -0.108 119.509 119.600 0.028 0.000 2.106 229 M HA -0.144 4.329 4.480 -0.012 0.000 0.259 229 M C 2.351 178.638 176.300 -0.022 0.000 1.068 229 M CA 1.777 57.055 55.300 -0.038 0.000 1.100 229 M CB -0.650 31.963 32.600 0.022 0.000 1.351 229 M HN 0.424 nan 8.290 nan 0.000 0.404 230 Y N 1.034 121.306 120.300 -0.046 0.000 2.089 230 Y HA -0.292 4.251 4.550 -0.011 0.000 0.282 230 Y C 2.003 177.837 175.900 -0.111 0.000 1.139 230 Y CA 1.757 59.813 58.100 -0.074 0.000 1.123 230 Y CB -0.595 37.836 38.460 -0.049 0.000 0.980 230 Y HN 0.183 nan 8.280 nan 0.000 0.493 231 L N 0.571 121.618 121.223 -0.294 0.000 2.081 231 L HA -0.261 4.072 4.340 -0.012 0.000 0.212 231 L C 2.300 178.993 176.870 -0.294 0.000 1.080 231 L CA 1.703 56.333 54.840 -0.351 0.000 0.754 231 L CB -1.194 40.815 42.059 -0.084 0.000 0.893 231 L HN 0.430 nan 8.230 nan 0.000 0.433 232 L N -1.569 119.503 121.223 -0.252 0.000 2.240 232 L HA -0.020 4.313 4.340 -0.012 0.000 0.211 232 L C 1.519 178.200 176.870 -0.316 0.000 1.106 232 L CA 0.253 54.912 54.840 -0.302 0.000 0.793 232 L CB -0.444 41.297 42.059 -0.531 0.000 0.927 232 L HN 0.296 nan 8.230 nan 0.000 0.446 233 S N -1.182 114.341 115.700 -0.296 0.000 2.681 233 S HA 0.086 4.548 4.470 -0.012 0.000 0.270 233 S C 1.292 175.761 174.600 -0.220 0.000 1.209 233 S CA -0.111 57.962 58.200 -0.211 0.000 0.988 233 S CB 1.316 64.438 63.200 -0.131 0.000 1.006 233 S HN 0.220 nan 8.310 nan 0.000 0.558 234 S N -0.031 115.579 115.700 -0.151 0.000 2.555 234 S HA -0.012 4.451 4.470 -0.012 0.000 0.230 234 S C 1.471 175.945 174.600 -0.211 0.000 0.978 234 S CA 0.140 58.254 58.200 -0.143 0.000 0.934 234 S CB -0.696 62.460 63.200 -0.074 0.000 0.766 234 S HN 0.535 nan 8.310 nan 0.000 0.533 235 L N 2.602 123.642 121.223 -0.304 0.000 2.191 235 L HA 0.078 4.411 4.340 -0.012 0.000 0.212 235 L C 2.141 178.846 176.870 -0.275 0.000 1.103 235 L CA 1.631 56.282 54.840 -0.315 0.000 0.769 235 L CB -0.585 41.275 42.059 -0.331 0.000 0.908 235 L HN 0.648 nan 8.230 nan 0.000 0.438 236 S N -3.246 112.166 115.700 -0.479 0.000 2.651 236 S HA 0.080 4.543 4.470 -0.012 0.000 0.246 236 S C 1.559 175.991 174.600 -0.281 0.000 1.039 236 S CA 0.117 58.009 58.200 -0.514 0.000 1.013 236 S CB -0.272 62.297 63.200 -1.052 0.000 0.861 236 S HN 0.349 nan 8.310 nan 0.000 0.485 237 S N 0.870 116.454 115.700 -0.193 0.000 2.462 237 S HA -0.018 4.445 4.470 -0.012 0.000 0.243 237 S C 1.595 176.146 174.600 -0.082 0.000 1.003 237 S CA 1.024 59.154 58.200 -0.117 0.000 0.970 237 S CB -0.807 62.342 63.200 -0.086 0.000 0.762 237 S HN 0.700 nan 8.310 nan 0.000 0.510 238 G N 0.298 109.048 108.800 -0.083 0.000 3.189 238 G HA2 0.444 4.397 3.960 -0.012 0.000 0.225 238 G HA3 0.444 4.397 3.960 -0.012 0.000 0.225 238 G C -0.093 174.775 174.900 -0.053 0.000 1.159 238 G CA -0.206 44.863 45.100 -0.051 0.000 0.763 238 G HN 0.413 nan 8.290 nan 0.000 0.549 239 V N 0.545 120.408 119.914 -0.085 0.000 2.417 239 V HA 0.740 4.853 4.120 -0.012 0.000 0.291 239 V C -0.228 175.820 176.094 -0.076 0.000 1.024 239 V CA -0.530 61.722 62.300 -0.081 0.000 0.861 239 V CB 1.384 33.136 31.823 -0.119 0.000 0.985 239 V HN 0.134 nan 8.190 nan 0.000 0.436 240 S N 2.543 118.213 115.700 -0.051 0.000 2.547 240 S HA 0.646 5.108 4.470 -0.012 0.000 0.270 240 S C 0.537 175.117 174.600 -0.034 0.000 1.150 240 S CA 0.458 58.632 58.200 -0.043 0.000 0.850 240 S CB 1.653 64.831 63.200 -0.036 0.000 1.118 240 S HN 2.015 nan 8.310 nan 0.000 0.461 241 G N 1.720 110.502 108.800 -0.031 0.000 2.166 241 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.260 241 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.260 241 G C -0.142 174.746 174.900 -0.021 0.000 0.986 241 G CA 1.043 46.125 45.100 -0.031 0.000 0.683 241 G HN 0.865 nan 8.290 nan 0.000 0.527 242 E N -0.394 119.797 120.200 -0.015 0.000 2.242 242 E HA 0.586 4.929 4.350 -0.012 0.000 0.275 242 E C -0.018 176.582 176.600 -0.001 0.000 1.002 242 E CA -0.709 55.691 56.400 -0.000 0.000 0.841 242 E CB 1.528 31.231 29.700 0.005 0.000 1.109 242 E HN 0.247 nan 8.360 nan 0.000 0.394 243 V N 4.631 124.536 119.914 -0.015 0.000 2.294 243 V HA 0.174 4.287 4.120 -0.012 0.000 0.272 243 V C -0.681 175.346 176.094 -0.111 0.000 1.027 243 V CA -0.705 61.534 62.300 -0.102 0.000 0.823 243 V CB 0.449 32.172 31.823 -0.166 0.000 1.030 243 V HN 0.671 nan 8.190 nan 0.000 0.457 244 H N 4.905 123.865 119.070 -0.183 0.000 2.604 244 H HA 0.492 5.041 4.556 -0.012 0.000 0.306 244 H C -0.965 174.241 175.328 -0.203 0.000 1.075 244 H CA -0.955 55.028 56.048 -0.108 0.000 1.357 244 H CB 0.601 30.367 29.762 0.007 0.000 1.426 244 H HN 0.425 nan 8.280 nan 0.000 0.470 245 F N 4.630 124.363 119.950 -0.361 0.000 2.411 245 F HA 0.281 4.801 4.527 -0.011 0.000 0.355 245 F C -0.025 175.549 175.800 -0.377 0.000 1.117 245 F CA -0.440 57.347 58.000 -0.355 0.000 1.139 245 F CB 1.132 39.805 39.000 -0.545 0.000 1.120 245 F HN 0.324 nan 8.300 nan 0.000 0.493 246 V N 3.578 123.484 119.914 -0.013 0.000 2.320 246 V HA 0.214 4.326 4.120 -0.012 0.000 0.257 246 V C -0.715 175.458 176.094 0.132 0.000 0.996 246 V CA -0.609 61.693 62.300 0.003 0.000 0.928 246 V CB 0.455 32.262 31.823 -0.025 0.000 1.169 246 V HN 0.748 nan 8.190 nan 0.000 0.475 247 D N 2.032 122.555 120.400 0.205 0.000 2.837 247 D HA 0.337 4.970 4.640 -0.012 0.000 0.340 247 D C 0.896 177.313 176.300 0.196 0.000 1.451 247 D CA 0.047 54.187 54.000 0.233 0.000 0.798 247 D CB 0.786 41.796 40.800 0.351 0.000 1.169 247 D HN 0.588 nan 8.370 nan 0.000 0.449 248 A N -0.064 122.839 122.820 0.138 0.000 2.816 248 A HA 0.019 4.331 4.320 -0.012 0.000 0.270 248 A C 1.814 179.451 177.584 0.089 0.000 1.413 248 A CA 1.502 53.598 52.037 0.099 0.000 0.866 248 A CB -2.100 16.951 19.000 0.085 0.000 1.032 248 A HN 1.670 nan 8.150 nan 0.000 0.642 249 G N -3.411 105.462 108.800 0.122 0.000 2.159 249 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.256 249 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.256 249 G C 0.722 175.527 174.900 -0.159 0.000 0.977 249 G CA 1.407 46.501 45.100 -0.009 0.000 0.652 249 G HN 1.957 nan 8.290 nan 0.000 0.531 250 Y N 1.874 122.124 120.300 -0.083 0.000 2.151 250 Y HA -0.312 4.231 4.550 -0.012 0.000 0.284 250 Y C 2.873 178.640 175.900 -0.221 0.000 1.166 250 Y CA 2.729 60.760 58.100 -0.114 0.000 1.163 250 Y CB -0.205 38.249 38.460 -0.011 0.000 0.974 250 Y HN 0.701 nan 8.280 nan 0.000 0.511 251 H N -0.696 118.217 119.070 -0.262 0.000 2.460 251 H HA -0.143 4.406 4.556 -0.012 0.000 0.297 251 H C 2.027 177.089 175.328 -0.442 0.000 1.103 251 H CA 1.879 57.625 56.048 -0.502 0.000 1.292 251 H CB -1.523 27.563 29.762 -1.127 0.000 1.376 251 H HN 0.436 nan 8.280 nan 0.000 0.531 252 V N -1.537 117.810 119.914 -0.946 0.000 2.970 252 V HA 0.027 4.140 4.120 -0.012 0.000 0.260 252 V C 1.207 177.062 176.094 -0.398 0.000 1.100 252 V CA 0.122 62.071 62.300 -0.584 0.000 1.122 252 V CB -0.595 30.913 31.823 -0.526 0.000 0.721 252 V HN 0.040 nan 8.190 nan 0.000 0.483 253 M N 2.152 121.464 119.600 -0.480 0.000 2.246 253 M HA 0.305 4.778 4.480 -0.012 0.000 0.350 253 M C 1.360 177.498 176.300 -0.271 0.000 1.406 253 M CA 0.579 55.648 55.300 -0.385 0.000 1.089 253 M CB 0.176 32.467 32.600 -0.516 0.000 1.782 253 M HN 0.314 nan 8.290 nan 0.000 0.457 254 G N 4.114 112.814 108.800 -0.166 0.000 2.939 254 G HA2 0.317 4.270 3.960 -0.012 0.000 0.210 254 G HA3 0.317 4.270 3.960 -0.012 0.000 0.210 254 G C 0.459 175.329 174.900 -0.049 0.000 1.160 254 G CA 0.092 45.134 45.100 -0.098 0.000 0.770 254 G HN 0.714 nan 8.290 nan 0.000 0.543 255 M N -2.797 116.775 119.600 -0.048 0.000 3.472 255 M HA 0.553 5.026 4.480 -0.012 0.000 0.293 255 M C -0.114 176.198 176.300 0.021 0.000 1.316 255 M CA -0.904 54.414 55.300 0.030 0.000 0.857 255 M CB 0.532 33.145 32.600 0.021 0.000 1.708 255 M HN -0.042 nan 8.290 nan 0.000 0.505 256 G N 0.870 109.725 108.800 0.091 0.000 2.491 256 G HA2 0.521 4.473 3.960 -0.012 0.000 0.238 256 G HA3 0.521 4.473 3.960 -0.012 0.000 0.238 256 G C -0.022 174.835 174.900 -0.071 0.000 1.277 256 G CA 0.015 45.103 45.100 -0.020 0.000 0.851 256 G HN 0.947 nan 8.290 nan 0.000 0.573 257 A N 0.503 123.240 122.820 -0.138 0.000 2.366 257 A HA 0.549 4.862 4.320 -0.012 0.000 0.249 257 A C 1.263 178.825 177.584 -0.038 0.000 1.084 257 A CA 0.428 52.411 52.037 -0.089 0.000 0.794 257 A CB 1.050 19.990 19.000 -0.099 0.000 1.034 257 A HN 1.961 nan 8.150 nan 0.000 0.491 258 V N -2.197 117.701 119.914 -0.027 0.000 3.113 258 V HA 0.145 4.258 4.120 -0.012 0.000 0.252 258 V C 1.478 177.565 176.094 -0.011 0.000 1.681 258 V CA 1.302 63.595 62.300 -0.012 0.000 1.042 258 V CB -0.908 30.912 31.823 -0.006 0.000 0.922 258 V HN 0.885 nan 8.190 nan 0.000 0.407 259 E N 2.260 122.449 120.200 -0.017 0.000 2.330 259 E HA -0.405 3.938 4.350 -0.012 0.000 0.239 259 E C 1.833 178.429 176.600 -0.006 0.000 1.097 259 E CA 2.926 59.317 56.400 -0.015 0.000 1.031 259 E CB -0.510 29.176 29.700 -0.024 0.000 0.885 259 E HN 0.795 nan 8.360 nan 0.000 0.479 260 E N 0.560 120.762 120.200 0.004 0.000 2.033 260 E HA -0.124 4.219 4.350 -0.012 0.000 0.199 260 E C 0.022 176.628 176.600 0.009 0.000 1.011 260 E CA 1.642 58.050 56.400 0.013 0.000 0.815 260 E CB -0.199 29.523 29.700 0.038 0.000 0.755 260 E HN 0.181 nan 8.360 nan 0.000 0.451 261 K N 1.108 121.512 120.400 0.006 0.000 2.276 261 K HA 0.188 4.501 4.320 -0.012 0.000 0.285 261 K C -0.141 176.456 176.600 -0.005 0.000 1.062 261 K CA 0.186 56.472 56.287 -0.002 0.000 0.918 261 K CB 1.178 33.670 32.500 -0.012 0.000 1.055 261 K HN -0.001 nan 8.250 nan 0.000 0.477 262 D N 1.755 122.152 120.400 -0.004 0.000 2.503 262 D HA 0.049 4.681 4.640 -0.012 0.000 0.218 262 D C 0.144 176.442 176.300 -0.004 0.000 1.183 262 D CA 0.169 54.166 54.000 -0.005 0.000 0.827 262 D CB 0.571 41.368 40.800 -0.005 0.000 1.034 262 D HN 0.387 nan 8.370 nan 0.000 0.510 263 N N 1.662 120.359 118.700 -0.004 0.000 2.011 263 N HA -0.227 4.506 4.740 -0.012 0.000 0.199 263 N C 1.623 177.131 175.510 -0.003 0.000 1.047 263 N CA 1.538 54.585 53.050 -0.004 0.000 0.863 263 N CB 0.007 38.492 38.487 -0.005 0.000 1.056 263 N HN 0.058 nan 8.380 nan 0.000 0.427 264 K N -0.386 120.012 120.400 -0.004 0.000 2.477 264 K HA 0.523 4.836 4.320 -0.012 0.000 0.208 264 K C -1.035 175.564 176.600 -0.002 0.000 1.117 264 K CA 0.300 56.586 56.287 -0.002 0.000 1.039 264 K CB 0.576 33.075 32.500 -0.002 0.000 0.937 264 K HN 0.218 nan 8.250 nan 0.000 0.570 265 A N 0.359 123.177 122.820 -0.004 0.000 1.822 265 A HA -0.084 4.229 4.320 -0.012 0.000 0.430 265 A C -0.350 177.233 177.584 -0.002 0.000 0.670 265 A CA 1.137 53.172 52.037 -0.004 0.000 0.445 265 A CB -1.863 17.136 19.000 -0.002 0.000 2.517 265 A HN 0.283 nan 8.150 nan 0.000 0.345 266 T N 3.567 118.116 114.554 -0.008 0.000 2.887 266 T HA 0.613 4.956 4.350 -0.012 0.000 0.288 266 T C 0.064 174.761 174.700 -0.004 0.000 1.021 266 T CA -0.763 61.333 62.100 -0.006 0.000 1.000 266 T CB 1.046 69.899 68.868 -0.025 0.000 1.034 266 T HN 0.781 nan 8.240 nan 0.000 0.467 267 L N 2.947 124.185 121.223 0.025 0.000 2.513 267 L HA 0.095 4.428 4.340 -0.012 0.000 0.272 267 L C 1.388 178.271 176.870 0.022 0.000 1.187 267 L CA 0.093 54.967 54.840 0.057 0.000 0.895 267 L CB -0.130 42.015 42.059 0.143 0.000 1.147 267 L HN 0.569 nan 8.230 nan 0.000 0.483 268 L N 3.985 125.213 121.223 0.008 0.000 2.261 268 L HA -0.241 4.092 4.340 -0.012 0.000 0.216 268 L C 1.779 178.638 176.870 -0.019 0.000 1.114 268 L CA 1.540 56.355 54.840 -0.041 0.000 0.777 268 L CB -0.849 41.236 42.059 0.043 0.000 0.910 268 L HN 0.757 nan 8.230 nan 0.000 0.440 269 W N 0.364 121.605 121.300 -0.099 0.000 2.418 269 W HA -0.176 4.477 4.660 -0.012 0.000 0.292 269 W C 1.519 178.027 176.519 -0.019 0.000 1.213 269 W CA 1.101 58.427 57.345 -0.032 0.000 1.283 269 W CB 0.096 29.598 29.460 0.070 0.000 1.119 269 W HN 0.209 nan 8.180 nan 0.000 0.542 270 D N 0.800 121.217 120.400 0.028 0.000 2.312 270 D HA -0.082 4.551 4.640 -0.012 0.000 0.211 270 D C 2.200 178.384 176.300 -0.193 0.000 0.964 270 D CA 1.086 55.042 54.000 -0.075 0.000 0.877 270 D CB -0.242 40.571 40.800 0.022 0.000 0.924 270 D HN 0.292 nan 8.370 nan 0.000 0.515 271 L N -0.427 120.617 121.223 -0.297 0.000 2.221 271 L HA 0.042 4.375 4.340 -0.012 0.000 0.202 271 L C 0.587 177.183 176.870 -0.457 0.000 1.074 271 L CA 0.605 55.185 54.840 -0.433 0.000 0.795 271 L CB 0.065 41.735 42.059 -0.649 0.000 0.960 271 L HN 0.031 nan 8.230 nan 0.000 0.458 272 H N -0.253 118.720 119.070 -0.161 0.000 2.621 272 H HA 0.284 4.833 4.556 -0.012 0.000 0.360 272 H C -0.195 174.909 175.328 -0.373 0.000 1.163 272 H CA -1.241 54.694 56.048 -0.189 0.000 1.194 272 H CB 1.210 30.905 29.762 -0.112 0.000 1.649 272 H HN -0.108 nan 8.280 nan 0.000 0.532 273 K N 1.196 121.470 120.400 -0.210 0.000 3.540 273 K HA -0.277 4.036 4.320 -0.012 0.000 0.274 273 K C -0.556 175.463 176.600 -0.968 0.000 0.890 273 K CA 1.372 57.407 56.287 -0.421 0.000 0.701 273 K CB -1.089 31.214 32.500 -0.328 0.000 1.523 273 K HN 0.900 nan 8.250 nan 0.000 0.450 274 E N -2.044 117.803 120.200 -0.588 0.000 2.759 274 E HA 0.287 4.630 4.350 -0.012 0.000 0.313 274 E C -1.259 175.181 176.600 -0.267 0.000 1.253 274 E CA -0.794 55.362 56.400 -0.406 0.000 1.255 274 E CB 0.405 29.825 29.700 -0.467 0.000 1.233 274 E HN 0.116 nan 8.360 nan 0.000 0.382 275 Q N 0.000 119.701 119.800 -0.165 0.000 2.315 275 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 275 Q CA 0.000 55.740 55.803 -0.106 0.000 1.022 275 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481