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_A 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 3.967 3.960 0.011 0.000 0.244 2 G C 0.000 174.790 174.900 -0.183 0.000 0.946 2 G CA 0.000 44.918 45.100 -0.304 0.000 0.502 3 F N -0.612 119.322 119.950 -0.028 0.000 2.661 3 F HA 0.256 4.789 4.527 0.011 0.000 0.298 3 F C 1.924 177.703 175.800 -0.036 0.000 1.137 3 F CA 0.458 58.441 58.000 -0.029 0.000 1.454 3 F CB 0.303 39.286 39.000 -0.028 0.000 1.103 3 F HN 0.013 nan 8.300 nan 0.000 0.577 4 L N -0.179 121.114 121.223 0.115 0.000 2.959 4 L HA 0.136 4.482 4.340 0.011 0.000 0.259 4 L C 0.647 177.568 176.870 0.086 0.000 1.185 4 L CA -0.145 54.748 54.840 0.089 0.000 0.998 4 L CB 0.177 42.268 42.059 0.053 0.000 1.337 4 L HN -0.132 nan 8.230 nan 0.000 0.555 5 K N 1.037 121.464 120.400 0.045 0.000 2.472 5 K HA 0.105 4.432 4.320 0.011 0.000 0.280 5 K C 1.228 177.856 176.600 0.048 0.000 1.028 5 K CA 1.167 57.468 56.287 0.024 0.000 1.045 5 K CB 0.358 32.856 32.500 -0.004 0.000 0.902 5 K HN 0.251 nan 8.250 nan 0.000 0.478 6 G N 3.185 112.014 108.800 0.049 0.000 2.267 6 G HA2 -0.234 3.732 3.960 0.011 0.000 0.257 6 G HA3 -0.234 3.732 3.960 0.011 0.000 0.257 6 G C -0.228 174.710 174.900 0.063 0.000 0.998 6 G CA 0.194 45.323 45.100 0.048 0.000 0.620 6 G HN 0.573 nan 8.290 nan 0.000 0.529 7 K N 0.967 121.430 120.400 0.106 0.000 2.185 7 K HA 0.498 4.824 4.320 0.011 0.000 0.271 7 K C 0.269 176.943 176.600 0.123 0.000 1.013 7 K CA -0.026 56.353 56.287 0.152 0.000 0.943 7 K CB 1.052 33.712 32.500 0.266 0.000 0.998 7 K HN 0.392 nan 8.250 nan 0.000 0.468 8 K N 0.844 121.235 120.400 -0.014 0.000 2.358 8 K HA 0.467 4.794 4.320 0.011 0.000 0.260 8 K C -0.034 176.163 176.600 -0.672 0.000 0.956 8 K CA -0.647 55.506 56.287 -0.223 0.000 0.834 8 K CB 1.909 34.300 32.500 -0.182 0.000 1.102 8 K HN 0.740 nan 8.250 nan 0.000 0.431 9 G N 1.945 110.069 108.800 -1.127 0.000 2.519 9 G HA2 0.559 4.525 3.960 0.011 0.000 0.307 9 G HA3 0.559 4.525 3.960 0.011 0.000 0.307 9 G C -1.776 172.650 174.900 -0.790 0.000 1.266 9 G CA -0.651 43.354 45.100 -1.825 0.000 0.970 9 G HN 0.408 nan 8.290 nan 0.000 0.481 10 L N 2.247 123.167 121.223 -0.505 0.000 2.287 10 L HA 0.585 4.932 4.340 0.011 0.000 0.287 10 L C -0.692 176.073 176.870 -0.175 0.000 1.022 10 L CA -0.821 53.859 54.840 -0.266 0.000 0.814 10 L CB 1.165 43.147 42.059 -0.129 0.000 1.217 10 L HN 0.284 nan 8.230 nan 0.000 0.420 11 I N 6.890 127.315 120.570 -0.242 0.000 2.307 11 I HA 0.307 4.484 4.170 0.011 0.000 0.289 11 I C -0.432 175.697 176.117 0.020 0.000 1.021 11 I CA -0.429 60.804 61.300 -0.113 0.000 1.224 11 I CB 1.286 39.132 38.000 -0.256 0.000 1.376 11 I HN 0.263 nan 8.210 nan 0.000 0.470 12 V N 5.323 125.273 119.914 0.059 0.000 2.384 12 V HA 0.760 4.886 4.120 0.011 0.000 0.287 12 V C 0.785 176.905 176.094 0.044 0.000 1.020 12 V CA -0.129 62.206 62.300 0.058 0.000 0.850 12 V CB 1.207 33.056 31.823 0.042 0.000 0.987 12 V HN 1.046 nan 8.190 nan 0.000 0.436 13 G N 3.780 112.621 108.800 0.068 0.000 2.234 13 G HA2 -0.137 3.830 3.960 0.011 0.000 0.153 13 G HA3 -0.137 3.830 3.960 0.011 0.000 0.153 13 G C -0.172 174.789 174.900 0.101 0.000 1.013 13 G CA -0.186 44.946 45.100 0.054 0.000 0.712 13 G HN 0.623 nan 8.290 nan 0.000 0.491 14 V N 1.510 121.518 119.914 0.157 0.000 2.455 14 V HA 0.577 4.703 4.120 0.011 0.000 0.273 14 V C 1.274 177.420 176.094 0.087 0.000 1.045 14 V CA 0.983 63.379 62.300 0.159 0.000 0.976 14 V CB 1.077 33.038 31.823 0.231 0.000 0.993 14 V HN 0.724 nan 8.190 nan 0.000 0.475 15 A N 4.946 127.793 122.820 0.046 0.000 2.070 15 A HA 0.347 4.674 4.320 0.011 0.000 0.202 15 A C 0.678 178.238 177.584 -0.040 0.000 1.277 15 A CA 0.630 52.672 52.037 0.009 0.000 0.872 15 A CB 0.118 19.123 19.000 0.007 0.000 0.933 15 A HN 0.922 nan 8.150 nan 0.000 0.475 16 N N -1.729 116.932 118.700 -0.066 0.000 3.378 16 N HA 0.009 4.755 4.740 0.011 0.000 0.294 16 N C -0.483 174.864 175.510 -0.271 0.000 1.544 16 N CA -0.084 52.876 53.050 -0.149 0.000 0.872 16 N CB -0.044 38.370 38.487 -0.120 0.000 1.670 16 N HN -0.020 nan 8.380 nan 0.000 0.551 17 N N -0.039 118.407 118.700 -0.424 0.000 2.609 17 N HA -0.073 4.673 4.740 0.011 0.000 0.190 17 N C 0.180 175.444 175.510 -0.410 0.000 1.157 17 N CA 0.729 53.285 53.050 -0.823 0.000 0.918 17 N CB -0.107 37.999 38.487 -0.634 0.000 0.978 17 N HN 0.507 nan 8.380 nan 0.000 0.448 18 K N -0.466 119.845 120.400 -0.149 0.000 2.373 18 K HA 0.199 4.526 4.320 0.011 0.000 0.200 18 K C -0.046 176.594 176.600 0.068 0.000 1.054 18 K CA -0.224 56.064 56.287 0.002 0.000 1.065 18 K CB 0.676 33.168 32.500 -0.014 0.000 0.886 18 K HN -0.026 nan 8.250 nan 0.000 0.546 19 S N 1.568 117.310 115.700 0.070 0.000 2.560 19 S HA 0.067 4.544 4.470 0.011 0.000 0.284 19 S C 1.475 176.175 174.600 0.167 0.000 1.327 19 S CA -0.154 58.109 58.200 0.105 0.000 1.055 19 S CB 0.522 63.788 63.200 0.110 0.000 0.868 19 S HN 0.154 nan 8.310 nan 0.000 0.506 20 I N 2.075 122.721 120.570 0.126 0.000 2.361 20 I HA -0.248 3.929 4.170 0.011 0.000 0.251 20 I C 2.420 178.626 176.117 0.149 0.000 1.133 20 I CA 1.259 62.637 61.300 0.130 0.000 1.413 20 I CB -0.409 37.653 38.000 0.103 0.000 1.073 20 I HN 0.797 nan 8.210 nan 0.000 0.424 21 A N -0.096 122.819 122.820 0.159 0.000 2.019 21 A HA -0.274 4.052 4.320 0.011 0.000 0.219 21 A C 2.220 179.946 177.584 0.237 0.000 1.164 21 A CA 1.410 53.555 52.037 0.179 0.000 0.644 21 A CB -0.825 18.280 19.000 0.175 0.000 0.805 21 A HN 0.590 nan 8.150 nan 0.000 0.449 22 Y N 0.357 120.738 120.300 0.134 0.000 2.243 22 Y HA 0.101 4.658 4.550 0.011 0.000 0.293 22 Y C 2.340 178.318 175.900 0.130 0.000 1.124 22 Y CA 1.177 59.360 58.100 0.137 0.000 1.159 22 Y CB -0.615 37.885 38.460 0.067 0.000 1.008 22 Y HN 0.221 nan 8.280 nan 0.000 0.527 23 G N 1.127 109.973 108.800 0.075 0.000 2.446 23 G HA2 -0.280 3.686 3.960 0.011 0.000 0.217 23 G HA3 -0.280 3.686 3.960 0.011 0.000 0.217 23 G C 1.673 176.552 174.900 -0.034 0.000 1.168 23 G CA 1.534 46.626 45.100 -0.014 0.000 0.771 23 G HN 0.503 nan 8.290 nan 0.000 0.551 24 I N 1.410 122.005 120.570 0.041 0.000 2.226 24 I HA -0.193 3.983 4.170 0.011 0.000 0.245 24 I C 3.308 179.459 176.117 0.057 0.000 1.100 24 I CA 1.025 62.359 61.300 0.057 0.000 1.374 24 I CB -0.264 37.789 38.000 0.089 0.000 1.057 24 I HN 0.254 nan 8.210 nan 0.000 0.413 25 A N 0.102 122.969 122.820 0.078 0.000 1.902 25 A HA -0.292 4.034 4.320 0.011 0.000 0.217 25 A C 2.323 179.957 177.584 0.085 0.000 1.181 25 A CA 1.923 54.045 52.037 0.142 0.000 0.623 25 A CB -0.745 18.447 19.000 0.320 0.000 0.818 25 A HN 0.524 nan 8.150 nan 0.000 0.443 26 Q N -0.488 119.230 119.800 -0.137 0.000 2.030 26 Q HA -0.194 4.152 4.340 0.011 0.000 0.204 26 Q C 2.340 178.378 176.000 0.062 0.000 0.986 26 Q CA 2.160 57.879 55.803 -0.139 0.000 0.843 26 Q CB -0.296 28.199 28.738 -0.405 0.000 0.904 26 Q HN 0.593 nan 8.270 nan 0.000 0.420 27 S N -0.896 114.820 115.700 0.027 0.000 2.368 27 S HA -0.153 4.324 4.470 0.011 0.000 0.225 27 S C 2.007 176.647 174.600 0.066 0.000 1.030 27 S CA 1.333 59.564 58.200 0.052 0.000 0.999 27 S CB -0.512 62.715 63.200 0.044 0.000 0.844 27 S HN 0.663 nan 8.310 nan 0.000 0.459 28 C N 0.687 120.032 119.300 0.076 0.000 2.435 28 C HA 0.053 4.519 4.460 0.011 0.000 0.279 28 C C 2.211 177.291 174.990 0.149 0.000 1.321 28 C CA 0.553 59.611 59.018 0.066 0.000 1.752 28 C CB -1.825 25.952 27.740 0.062 0.000 1.959 28 C HN 0.776 nan 8.230 nan 0.000 0.500 29 F N 2.329 122.312 119.950 0.056 0.000 2.113 29 F HA -0.134 4.400 4.527 0.011 0.000 0.297 29 F C 2.053 177.875 175.800 0.036 0.000 1.103 29 F CA 1.871 59.912 58.000 0.067 0.000 1.248 29 F CB -0.593 38.448 39.000 0.068 0.000 0.999 29 F HN 0.271 nan 8.300 nan 0.000 0.475 30 N N -0.379 118.288 118.700 -0.055 0.000 2.585 30 N HA -0.163 4.584 4.740 0.011 0.000 0.188 30 N C 0.763 176.161 175.510 -0.186 0.000 1.102 30 N CA 0.394 53.344 53.050 -0.167 0.000 0.920 30 N CB -0.042 38.431 38.487 -0.023 0.000 0.963 30 N HN 0.380 nan 8.380 nan 0.000 0.447 31 Q N -0.569 119.150 119.800 -0.134 0.000 2.198 31 Q HA 0.172 4.519 4.340 0.011 0.000 0.209 31 Q C 0.913 176.845 176.000 -0.113 0.000 0.848 31 Q CA -0.031 55.699 55.803 -0.122 0.000 0.974 31 Q CB 1.048 29.764 28.738 -0.036 0.000 1.115 31 Q HN 0.405 nan 8.270 nan 0.000 0.494 32 G N 0.747 109.442 108.800 -0.175 0.000 2.141 32 G HA2 -0.275 3.692 3.960 0.011 0.000 0.242 32 G HA3 -0.275 3.692 3.960 0.011 0.000 0.242 32 G C 0.341 175.240 174.900 -0.002 0.000 0.982 32 G CA 0.145 45.168 45.100 -0.127 0.000 0.662 32 G HN 0.546 nan 8.290 nan 0.000 0.527 33 A N 0.022 122.889 122.820 0.079 0.000 2.388 33 A HA 0.686 5.013 4.320 0.011 0.000 0.257 33 A C 0.701 178.422 177.584 0.229 0.000 1.095 33 A CA 0.945 53.111 52.037 0.216 0.000 0.791 33 A CB 0.482 19.711 19.000 0.383 0.000 1.029 33 A HN 0.712 nan 8.150 nan 0.000 0.489 34 T N 3.203 117.862 114.554 0.175 0.000 2.743 34 T HA 0.500 4.856 4.350 0.011 0.000 0.293 34 T C -0.096 174.657 174.700 0.089 0.000 0.945 34 T CA 0.186 62.380 62.100 0.157 0.000 1.030 34 T CB -0.119 68.806 68.868 0.096 0.000 0.912 34 T HN 0.421 nan 8.240 nan 0.000 0.483 35 L N 2.381 123.684 121.223 0.133 0.000 2.330 35 L HA 0.882 5.229 4.340 0.011 0.000 0.271 35 L C 0.035 176.866 176.870 -0.065 0.000 1.013 35 L CA -1.187 53.613 54.840 -0.066 0.000 0.816 35 L CB 1.648 43.651 42.059 -0.093 0.000 1.287 35 L HN 0.638 nan 8.230 nan 0.000 0.435 36 A N 1.788 124.398 122.820 -0.350 0.000 2.422 36 A HA 0.855 5.182 4.320 0.011 0.000 0.302 36 A C -1.420 175.893 177.584 -0.451 0.000 1.041 36 A CA -0.338 51.593 52.037 -0.177 0.000 0.708 36 A CB 1.075 20.033 19.000 -0.069 0.000 1.257 36 A HN 0.489 nan 8.150 nan 0.000 0.414 37 F N 0.427 120.343 119.950 -0.055 0.000 2.579 37 F HA 0.766 5.300 4.527 0.011 0.000 0.324 37 F C 0.825 176.619 175.800 -0.011 0.000 1.058 37 F CA -0.274 57.723 58.000 -0.005 0.000 0.944 37 F CB 2.831 41.843 39.000 0.020 0.000 1.245 37 F HN 0.631 nan 8.300 nan 0.000 0.477 38 T N -1.076 113.613 114.554 0.225 0.000 2.907 38 T HA 0.733 5.089 4.350 0.011 0.000 0.292 38 T C -1.387 173.383 174.700 0.116 0.000 1.043 38 T CA -0.749 61.399 62.100 0.081 0.000 1.003 38 T CB 1.697 70.566 68.868 0.002 0.000 1.084 38 T HN 0.569 nan 8.240 nan 0.000 0.483 39 Y N 1.123 121.450 120.300 0.045 0.000 2.570 39 Y HA 0.735 5.291 4.550 0.010 0.000 0.345 39 Y C 0.752 176.656 175.900 0.007 0.000 1.014 39 Y CA -1.789 56.322 58.100 0.019 0.000 1.063 39 Y CB 1.006 39.464 38.460 -0.004 0.000 1.272 39 Y HN 0.558 nan 8.280 nan 0.000 0.477 40 L N 1.667 122.967 121.223 0.129 0.000 2.044 40 L HA 0.100 4.447 4.340 0.011 0.000 0.205 40 L C -0.175 176.771 176.870 0.127 0.000 1.075 40 L CA 1.732 56.606 54.840 0.057 0.000 0.747 40 L CB -0.692 41.380 42.059 0.023 0.000 0.903 40 L HN 1.019 nan 8.230 nan 0.000 0.435 41 N N -3.456 115.401 118.700 0.263 0.000 3.344 41 N HA 0.126 4.873 4.740 0.011 0.000 0.296 41 N C 0.178 175.831 175.510 0.239 0.000 1.571 41 N CA -0.337 52.864 53.050 0.252 0.000 0.844 41 N CB -0.037 38.511 38.487 0.101 0.000 1.718 41 N HN -0.034 nan 8.380 nan 0.000 0.589 42 E N -0.623 119.631 120.200 0.090 0.000 2.347 42 E HA -0.094 4.263 4.350 0.011 0.000 0.196 42 E C 0.769 177.312 176.600 -0.096 0.000 1.008 42 E CA 0.844 57.209 56.400 -0.057 0.000 0.852 42 E CB 0.012 29.694 29.700 -0.031 0.000 0.783 42 E HN 0.529 nan 8.360 nan 0.000 0.505 43 S N 0.526 116.200 115.700 -0.044 0.000 2.377 43 S HA -0.035 4.442 4.470 0.011 0.000 0.223 43 S C 1.945 176.503 174.600 -0.070 0.000 1.030 43 S CA 0.463 58.631 58.200 -0.055 0.000 0.970 43 S CB 0.041 63.223 63.200 -0.031 0.000 0.830 43 S HN 0.144 nan 8.310 nan 0.000 0.473 44 L N 1.448 122.646 121.223 -0.042 0.000 2.093 44 L HA 0.018 4.364 4.340 0.011 0.000 0.208 44 L C 2.651 179.454 176.870 -0.112 0.000 1.085 44 L CA 1.569 56.389 54.840 -0.034 0.000 0.755 44 L CB -0.504 41.584 42.059 0.049 0.000 0.904 44 L HN 0.446 nan 8.230 nan 0.000 0.435 45 E N 0.384 120.429 120.200 -0.259 0.000 2.219 45 E HA -0.284 4.072 4.350 0.011 0.000 0.198 45 E C 2.087 178.484 176.600 -0.338 0.000 0.998 45 E CA 0.930 56.993 56.400 -0.561 0.000 0.818 45 E CB 0.113 29.145 29.700 -1.113 0.000 0.741 45 E HN 0.156 nan 8.360 nan 0.000 0.477 46 K N 0.642 120.905 120.400 -0.229 0.000 2.211 46 K HA -0.128 4.199 4.320 0.011 0.000 0.203 46 K C 1.813 178.317 176.600 -0.160 0.000 1.050 46 K CA 1.076 57.259 56.287 -0.173 0.000 0.945 46 K CB 0.085 32.508 32.500 -0.128 0.000 0.732 46 K HN 0.077 nan 8.250 nan 0.000 0.451 47 R N -0.877 119.531 120.500 -0.153 0.000 2.146 47 R HA 0.100 4.446 4.340 0.011 0.000 0.206 47 R C 2.227 178.420 176.300 -0.177 0.000 1.049 47 R CA 0.361 56.369 56.100 -0.152 0.000 1.029 47 R CB -0.362 29.860 30.300 -0.129 0.000 0.949 47 R HN -0.106 nan 8.270 nan 0.000 0.471 48 V N 1.116 120.930 119.914 -0.166 0.000 2.295 48 V HA -0.248 3.879 4.120 0.011 0.000 0.246 48 V C 2.236 178.177 176.094 -0.254 0.000 1.049 48 V CA 1.805 63.998 62.300 -0.178 0.000 1.024 48 V CB -0.434 31.360 31.823 -0.049 0.000 0.648 48 V HN 0.230 nan 8.190 nan 0.000 0.447 49 R N 0.338 120.701 120.500 -0.229 0.000 2.103 49 R HA -0.145 4.202 4.340 0.011 0.000 0.234 49 R C 0.307 176.478 176.300 -0.216 0.000 1.132 49 R CA 2.322 58.293 56.100 -0.215 0.000 0.925 49 R CB -1.883 28.300 30.300 -0.195 0.000 0.842 49 R HN 0.494 nan 8.270 nan 0.000 0.430 50 P HA -0.193 nan 4.420 nan 0.000 0.216 50 P C 1.476 178.655 177.300 -0.201 0.000 1.153 50 P CA 1.580 64.578 63.100 -0.171 0.000 0.858 50 P CB -0.195 31.417 31.700 -0.147 0.000 0.789 51 I N -0.017 120.406 120.570 -0.244 0.000 2.208 51 I HA -0.265 3.911 4.170 0.011 0.000 0.245 51 I C 2.641 178.524 176.117 -0.390 0.000 1.097 51 I CA 1.616 62.758 61.300 -0.263 0.000 1.363 51 I CB -0.780 37.051 38.000 -0.282 0.000 1.051 51 I HN -0.066 nan 8.210 nan 0.000 0.413 52 A N 0.200 122.693 122.820 -0.547 0.000 1.902 52 A HA -0.261 4.066 4.320 0.011 0.000 0.217 52 A C 2.233 179.660 177.584 -0.261 0.000 1.181 52 A CA 1.592 53.276 52.037 -0.589 0.000 0.623 52 A CB -0.619 18.128 19.000 -0.423 0.000 0.818 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 Q N -0.773 118.899 119.800 -0.213 0.000 2.084 53 Q HA -0.216 4.131 4.340 0.011 0.000 0.202 53 Q C 2.116 178.021 176.000 -0.159 0.000 0.978 53 Q CA 1.424 57.136 55.803 -0.152 0.000 0.844 53 Q CB -0.283 28.377 28.738 -0.129 0.000 0.898 53 Q HN 0.891 nan 8.270 nan 0.000 0.426 54 E N 1.234 121.327 120.200 -0.178 0.000 2.130 54 E HA -0.192 4.165 4.350 0.011 0.000 0.196 54 E C 1.142 177.548 176.600 -0.323 0.000 0.998 54 E CA 0.812 57.109 56.400 -0.172 0.000 0.806 54 E CB 0.019 29.647 29.700 -0.119 0.000 0.738 54 E HN 0.342 nan 8.360 nan 0.000 0.459 55 L N 1.181 122.154 121.223 -0.417 0.000 2.783 55 L HA 0.162 4.509 4.340 0.011 0.000 0.236 55 L C 0.562 177.118 176.870 -0.524 0.000 1.225 55 L CA -0.011 54.326 54.840 -0.838 0.000 1.026 55 L CB -0.879 40.918 42.059 -0.437 0.000 1.314 55 L HN 0.305 nan 8.230 nan 0.000 0.489 56 N N 0.489 119.049 118.700 -0.234 0.000 2.735 56 N HA -0.212 4.534 4.740 0.011 0.000 0.248 56 N C -0.121 175.415 175.510 0.043 0.000 1.083 56 N CA 0.457 53.510 53.050 0.004 0.000 0.703 56 N CB -0.191 38.437 38.487 0.236 0.000 1.005 56 N HN 0.323 nan 8.380 nan 0.000 0.550 57 S N -0.070 115.634 115.700 0.006 0.000 2.519 57 S HA 0.536 5.013 4.470 0.011 0.000 0.309 57 S C -1.898 172.633 174.600 -0.114 0.000 1.100 57 S CA -1.234 56.991 58.200 0.041 0.000 1.059 57 S CB 1.842 65.233 63.200 0.319 0.000 1.008 57 S HN 0.210 nan 8.310 nan 0.000 0.478 58 P HA 0.213 nan 4.420 nan 0.000 0.275 58 P C -0.800 176.233 177.300 -0.445 0.000 1.310 58 P CA -0.054 62.801 63.100 -0.407 0.000 0.904 58 P CB 0.019 31.426 31.700 -0.489 0.000 1.381 59 Y N 0.787 121.037 120.300 -0.084 0.000 2.650 59 Y HA 0.316 4.873 4.550 0.011 0.000 0.343 59 Y C 0.497 176.084 175.900 -0.522 0.000 1.078 59 Y CA -0.820 57.095 58.100 -0.309 0.000 1.356 59 Y CB 0.347 38.681 38.460 -0.210 0.000 1.204 59 Y HN -0.305 nan 8.280 nan 0.000 0.508 60 V N 4.642 124.304 119.914 -0.419 0.000 2.444 60 V HA 0.430 4.557 4.120 0.011 0.000 0.294 60 V C -0.871 175.083 176.094 -0.234 0.000 1.022 60 V CA -1.214 60.952 62.300 -0.222 0.000 0.850 60 V CB 0.703 32.532 31.823 0.010 0.000 0.992 60 V HN 0.388 nan 8.190 nan 0.000 0.426 61 Y N 1.225 121.610 120.300 0.142 0.000 2.524 61 Y HA 0.551 5.107 4.550 0.011 0.000 0.344 61 Y C 0.255 175.823 175.900 -0.554 0.000 1.012 61 Y CA -1.544 56.511 58.100 -0.075 0.000 1.068 61 Y CB 1.339 39.742 38.460 -0.094 0.000 1.249 61 Y HN 0.663 nan 8.280 nan 0.000 0.468 62 E N 3.199 123.055 120.200 -0.574 0.000 2.289 62 E HA 0.452 4.808 4.350 0.011 0.000 0.278 62 E C -1.510 174.715 176.600 -0.626 0.000 1.032 62 E CA -0.415 55.336 56.400 -1.082 0.000 0.854 62 E CB 0.704 29.989 29.700 -0.691 0.000 1.046 62 E HN 0.616 nan 8.360 nan 0.000 0.409 63 L N 5.326 126.268 121.223 -0.469 0.000 2.680 63 L HA 0.283 4.630 4.340 0.011 0.000 0.260 63 L C -1.969 174.857 176.870 -0.073 0.000 0.975 63 L CA -0.521 54.191 54.840 -0.213 0.000 0.920 63 L CB 1.630 43.535 42.059 -0.256 0.000 1.234 63 L HN 0.669 nan 8.230 nan 0.000 0.429 64 D N 3.759 124.229 120.400 0.116 0.000 2.392 64 D HA 0.182 4.829 4.640 0.011 0.000 0.228 64 D C 1.267 177.502 176.300 -0.107 0.000 1.074 64 D CA -0.350 53.634 54.000 -0.026 0.000 0.838 64 D CB 1.917 42.684 40.800 -0.055 0.000 1.067 64 D HN 0.433 nan 8.370 nan 0.000 0.511 65 V N 2.414 122.314 119.914 -0.022 0.000 3.140 65 V HA -0.142 3.985 4.120 0.011 0.000 0.269 65 V C 1.412 177.671 176.094 0.276 0.000 1.149 65 V CA 1.988 64.400 62.300 0.186 0.000 1.162 65 V CB -1.055 30.951 31.823 0.306 0.000 0.756 65 V HN 0.506 nan 8.190 nan 0.000 0.523 66 S N -1.173 114.581 115.700 0.089 0.000 2.548 66 S HA 0.251 4.727 4.470 0.011 0.000 0.215 66 S C 0.681 175.293 174.600 0.021 0.000 0.976 66 S CA -0.244 57.999 58.200 0.070 0.000 0.908 66 S CB -0.191 63.014 63.200 0.009 0.000 0.781 66 S HN 0.555 nan 8.310 nan 0.000 0.519 67 K N 2.466 122.819 120.400 -0.077 0.000 2.347 67 K HA 0.394 4.721 4.320 0.011 0.000 0.262 67 K C 0.514 177.129 176.600 0.024 0.000 1.052 67 K CA -0.236 55.941 56.287 -0.184 0.000 0.946 67 K CB 1.030 33.125 32.500 -0.674 0.000 1.220 67 K HN 0.246 nan 8.250 nan 0.000 0.450 68 E N 2.042 122.342 120.200 0.165 0.000 2.118 68 E HA -0.274 4.082 4.350 0.011 0.000 0.195 68 E C 1.272 178.042 176.600 0.283 0.000 0.992 68 E CA 1.307 57.898 56.400 0.319 0.000 0.804 68 E CB 0.208 29.998 29.700 0.149 0.000 0.741 68 E HN 0.626 nan 8.360 nan 0.000 0.458 69 E N 1.651 121.938 120.200 0.144 0.000 2.209 69 E HA -0.247 4.109 4.350 0.011 0.000 0.196 69 E C 1.560 178.280 176.600 0.201 0.000 0.993 69 E CA 1.341 57.828 56.400 0.145 0.000 0.819 69 E CB -0.702 29.065 29.700 0.112 0.000 0.745 69 E HN 0.609 nan 8.360 nan 0.000 0.477 70 H N -0.828 118.235 119.070 -0.012 0.000 2.421 70 H HA -0.046 4.517 4.556 0.012 0.000 0.298 70 H C 1.705 176.927 175.328 -0.176 0.000 1.087 70 H CA 1.120 57.081 56.048 -0.145 0.000 1.330 70 H CB -0.115 29.478 29.762 -0.282 0.000 1.388 70 H HN 0.158 nan 8.280 nan 0.000 0.526 71 F N 1.507 121.532 119.950 0.125 0.000 2.186 71 F HA -0.166 4.367 4.527 0.010 0.000 0.299 71 F C 2.275 178.111 175.800 0.060 0.000 1.090 71 F CA 0.813 58.857 58.000 0.073 0.000 1.307 71 F CB -0.005 39.030 39.000 0.058 0.000 1.019 71 F HN -0.004 nan 8.300 nan 0.000 0.489 72 K N 0.103 120.630 120.400 0.212 0.000 2.002 72 K HA -0.090 4.237 4.320 0.011 0.000 0.209 72 K C 2.174 178.830 176.600 0.094 0.000 1.048 72 K CA 1.579 57.936 56.287 0.117 0.000 0.930 72 K CB -1.218 31.326 32.500 0.073 0.000 0.714 72 K HN 0.164 nan 8.250 nan 0.000 0.438 73 S N 1.884 117.609 115.700 0.042 0.000 2.368 73 S HA -0.135 4.342 4.470 0.011 0.000 0.225 73 S C 1.962 176.500 174.600 -0.103 0.000 1.030 73 S CA 0.983 59.165 58.200 -0.030 0.000 0.999 73 S CB -0.349 62.810 63.200 -0.069 0.000 0.844 73 S HN 0.181 nan 8.310 nan 0.000 0.459 74 L N 0.934 122.094 121.223 -0.104 0.000 2.012 74 L HA -0.115 4.231 4.340 0.011 0.000 0.210 74 L C 2.028 178.798 176.870 -0.165 0.000 1.073 74 L CA 1.813 56.533 54.840 -0.201 0.000 0.748 74 L CB -1.019 40.974 42.059 -0.111 0.000 0.891 74 L HN 0.339 nan 8.230 nan 0.000 0.431 75 Y N 0.834 121.067 120.300 -0.111 0.000 2.053 75 Y HA -0.355 4.201 4.550 0.011 0.000 0.277 75 Y C 2.415 178.236 175.900 -0.131 0.000 1.159 75 Y CA 2.529 60.575 58.100 -0.090 0.000 1.125 75 Y CB -0.701 37.739 38.460 -0.033 0.000 0.969 75 Y HN 0.425 nan 8.280 nan 0.000 0.492 76 N N -0.791 117.989 118.700 0.133 0.000 2.149 76 N HA -0.208 4.539 4.740 0.011 0.000 0.188 76 N C 1.871 177.292 175.510 -0.148 0.000 1.019 76 N CA 1.283 54.350 53.050 0.029 0.000 0.857 76 N CB -0.209 38.310 38.487 0.053 0.000 0.997 76 N HN 0.286 nan 8.380 nan 0.000 0.426 77 S N 0.464 115.996 115.700 -0.279 0.000 2.335 77 S HA -0.100 4.377 4.470 0.011 0.000 0.217 77 S C 2.413 176.741 174.600 -0.454 0.000 1.032 77 S CA 1.258 59.188 58.200 -0.450 0.000 0.985 77 S CB -0.398 62.244 63.200 -0.931 0.000 0.896 77 S HN 0.373 nan 8.310 nan 0.000 0.445 78 V N 1.234 120.832 119.914 -0.526 0.000 2.490 78 V HA -0.057 4.070 4.120 0.011 0.000 0.250 78 V C 2.026 177.941 176.094 -0.298 0.000 1.061 78 V CA 2.012 64.113 62.300 -0.332 0.000 1.064 78 V CB -0.739 30.922 31.823 -0.270 0.000 0.670 78 V HN 0.376 nan 8.190 nan 0.000 0.461 79 K N 0.584 120.774 120.400 -0.350 0.000 2.148 79 K HA -0.182 4.145 4.320 0.011 0.000 0.204 79 K C 2.327 178.818 176.600 -0.181 0.000 1.050 79 K CA 1.762 57.861 56.287 -0.313 0.000 0.942 79 K CB -0.119 32.137 32.500 -0.408 0.000 0.724 79 K HN 0.612 nan 8.250 nan 0.000 0.446 80 K N -0.074 120.240 120.400 -0.144 0.000 2.128 80 K HA -0.066 4.261 4.320 0.011 0.000 0.202 80 K C 1.231 177.803 176.600 -0.048 0.000 1.050 80 K CA 1.287 57.532 56.287 -0.070 0.000 0.966 80 K CB 0.246 32.724 32.500 -0.036 0.000 0.759 80 K HN 0.087 nan 8.250 nan 0.000 0.454 81 D N 0.499 120.862 120.400 -0.062 0.000 2.149 81 D HA -0.047 4.599 4.640 0.011 0.000 0.206 81 D C 1.806 177.953 176.300 -0.254 0.000 0.967 81 D CA 1.085 55.048 54.000 -0.061 0.000 0.848 81 D CB 0.278 41.081 40.800 0.004 0.000 0.998 81 D HN 0.221 nan 8.370 nan 0.000 0.474 82 L N -1.028 120.012 121.223 -0.305 0.000 2.575 82 L HA 0.279 4.625 4.340 0.011 0.000 0.228 82 L C 1.898 178.655 176.870 -0.188 0.000 1.075 82 L CA 0.489 55.151 54.840 -0.297 0.000 0.867 82 L CB 0.322 42.171 42.059 -0.351 0.000 1.097 82 L HN 0.117 nan 8.230 nan 0.000 0.485 83 G N 0.811 109.506 108.800 -0.174 0.000 2.609 83 G HA2 -0.357 3.610 3.960 0.011 0.000 0.235 83 G HA3 -0.357 3.610 3.960 0.011 0.000 0.235 83 G C 0.388 175.197 174.900 -0.150 0.000 1.177 83 G CA 0.517 45.533 45.100 -0.140 0.000 0.707 83 G HN 0.576 nan 8.290 nan 0.000 0.513 84 S N -1.186 114.423 115.700 -0.152 0.000 2.588 84 S HA 0.788 5.265 4.470 0.011 0.000 0.269 84 S C -1.535 172.975 174.600 -0.151 0.000 1.157 84 S CA -0.842 57.275 58.200 -0.139 0.000 0.824 84 S CB 2.387 65.533 63.200 -0.090 0.000 1.126 84 S HN 0.990 nan 8.310 nan 0.000 0.464 85 L N 1.459 122.600 121.223 -0.137 0.000 2.354 85 L HA 0.614 4.960 4.340 0.011 0.000 0.269 85 L C 0.099 176.911 176.870 -0.096 0.000 1.005 85 L CA -0.167 54.577 54.840 -0.160 0.000 0.819 85 L CB 1.831 43.786 42.059 -0.172 0.000 1.311 85 L HN 0.921 nan 8.230 nan 0.000 0.423 86 D N 1.452 121.791 120.400 -0.101 0.000 2.423 86 D HA 0.161 4.808 4.640 0.011 0.000 0.212 86 D C -0.434 175.984 176.300 0.196 0.000 1.060 86 D CA 0.916 54.950 54.000 0.058 0.000 0.872 86 D CB 0.993 41.880 40.800 0.144 0.000 1.012 86 D HN 0.316 nan 8.370 nan 0.000 0.503 87 F N -0.400 119.537 119.950 -0.022 0.000 2.665 87 F HA 0.545 5.078 4.527 0.011 0.000 0.308 87 F C -1.792 173.999 175.800 -0.014 0.000 1.112 87 F CA -1.328 56.662 58.000 -0.017 0.000 0.972 87 F CB 0.976 39.968 39.000 -0.014 0.000 1.295 87 F HN -0.385 nan 8.300 nan 0.000 0.440 88 I N 2.998 123.692 120.570 0.207 0.000 2.498 88 I HA 0.547 4.723 4.170 0.011 0.000 0.290 88 I C -1.168 175.070 176.117 0.203 0.000 1.032 88 I CA -1.358 60.014 61.300 0.119 0.000 1.073 88 I CB 2.213 40.259 38.000 0.077 0.000 1.251 88 I HN 0.525 nan 8.210 nan 0.000 0.426 89 V N 5.307 125.332 119.914 0.184 0.000 2.357 89 V HA 0.235 4.362 4.120 0.011 0.000 0.284 89 V C -0.157 176.043 176.094 0.176 0.000 1.018 89 V CA -0.480 61.931 62.300 0.186 0.000 0.841 89 V CB 1.210 33.140 31.823 0.178 0.000 0.991 89 V HN 0.622 nan 8.190 nan 0.000 0.437 90 H N 4.262 123.386 119.070 0.091 0.000 2.683 90 H HA 0.370 4.933 4.556 0.011 0.000 0.270 90 H C -0.450 174.932 175.328 0.090 0.000 1.201 90 H CA -0.049 56.051 56.048 0.086 0.000 1.277 90 H CB 1.306 31.111 29.762 0.073 0.000 1.400 90 H HN 0.569 nan 8.280 nan 0.000 0.504 91 S N 5.587 121.216 115.700 -0.118 0.000 2.217 91 S HA 0.418 4.895 4.470 0.011 0.000 0.168 91 S C -1.159 173.367 174.600 -0.125 0.000 1.526 91 S CA -0.460 57.708 58.200 -0.053 0.000 1.150 91 S CB -0.537 62.691 63.200 0.046 0.000 1.158 91 S HN 0.361 nan 8.310 nan 0.000 0.473 92 V N 2.184 121.939 119.914 -0.265 0.000 2.888 92 V HA 0.974 5.101 4.120 0.011 0.000 0.309 92 V C -0.508 175.573 176.094 -0.022 0.000 1.114 92 V CA -0.392 61.813 62.300 -0.157 0.000 0.940 92 V CB 1.866 33.547 31.823 -0.237 0.000 1.021 92 V HN 0.791 nan 8.190 nan 0.000 0.426 93 A N 3.842 126.703 122.820 0.068 0.000 2.583 93 A HA 0.879 5.205 4.320 0.011 0.000 0.298 93 A C -1.883 175.818 177.584 0.196 0.000 1.055 93 A CA -0.366 51.742 52.037 0.119 0.000 0.714 93 A CB 1.564 20.622 19.000 0.096 0.000 1.277 93 A HN 1.196 nan 8.150 nan 0.000 0.406 94 F N 0.637 120.585 119.950 -0.004 0.000 2.678 94 F HA 0.813 5.346 4.527 0.009 0.000 0.308 94 F C -0.599 175.184 175.800 -0.028 0.000 1.118 94 F CA 0.469 58.461 58.000 -0.014 0.000 0.959 94 F CB 1.995 40.993 39.000 -0.003 0.000 1.305 94 F HN 1.649 nan 8.300 nan 0.000 0.443 95 A N 4.126 126.298 122.820 -1.080 0.000 2.582 95 A HA 0.692 5.019 4.320 0.011 0.000 0.297 95 A C -3.154 173.846 177.584 -0.974 0.000 1.059 95 A CA -1.414 50.190 52.037 -0.722 0.000 0.705 95 A CB 1.150 19.919 19.000 -0.385 0.000 1.279 95 A HN 0.405 nan 8.150 nan 0.000 0.404 96 P HA 0.142 nan 4.420 nan 0.000 0.266 96 P C 0.767 177.925 177.300 -0.237 0.000 1.195 96 P CA 0.005 62.927 63.100 -0.297 0.000 0.768 96 P CB 0.766 32.418 31.700 -0.081 0.000 0.838 97 K N 2.903 123.215 120.400 -0.147 0.000 2.089 97 K HA -0.261 4.065 4.320 0.011 0.000 0.210 97 K C 1.389 177.958 176.600 -0.051 0.000 1.048 97 K CA 2.049 58.284 56.287 -0.087 0.000 0.926 97 K CB -0.408 32.076 32.500 -0.026 0.000 0.714 97 K HN 0.395 nan 8.250 nan 0.000 0.448 98 E N -0.004 120.178 120.200 -0.030 0.000 2.085 98 E HA -0.155 4.202 4.350 0.011 0.000 0.194 98 E C 1.966 178.567 176.600 0.001 0.000 0.994 98 E CA 1.417 57.815 56.400 -0.003 0.000 0.801 98 E CB -0.541 29.163 29.700 0.007 0.000 0.743 98 E HN 0.429 nan 8.360 nan 0.000 0.453 99 A N 0.628 123.431 122.820 -0.029 0.000 1.940 99 A HA -0.155 4.171 4.320 0.011 0.000 0.219 99 A C 1.902 179.478 177.584 -0.013 0.000 1.176 99 A CA 1.232 53.254 52.037 -0.025 0.000 0.631 99 A CB -0.516 18.444 19.000 -0.066 0.000 0.814 99 A HN 0.209 nan 8.150 nan 0.000 0.446 100 L N 0.065 121.271 121.223 -0.029 0.000 2.650 100 L HA 0.088 4.435 4.340 0.011 0.000 0.235 100 L C 0.871 177.806 176.870 0.108 0.000 1.149 100 L CA 0.683 55.532 54.840 0.015 0.000 0.887 100 L CB -0.501 41.546 42.059 -0.020 0.000 1.021 100 L HN 0.660 nan 8.230 nan 0.000 0.441 101 E N -2.516 117.753 120.200 0.116 0.000 2.392 101 E HA 0.659 5.015 4.350 0.011 0.000 0.269 101 E C 0.326 177.075 176.600 0.249 0.000 0.924 101 E CA -0.528 55.988 56.400 0.193 0.000 0.784 101 E CB 1.614 31.359 29.700 0.075 0.000 1.292 101 E HN -0.053 nan 8.360 nan 0.000 0.447 102 G N 1.221 110.262 108.800 0.402 0.000 2.598 102 G HA2 -0.243 3.724 3.960 0.011 0.000 0.244 102 G HA3 -0.243 3.724 3.960 0.011 0.000 0.244 102 G C -0.073 174.882 174.900 0.093 0.000 1.302 102 G CA -0.043 45.191 45.100 0.224 0.000 0.903 102 G HN 1.269 nan 8.290 nan 0.000 0.575 103 S N -1.102 114.617 115.700 0.031 0.000 2.745 103 S HA 0.704 5.180 4.470 0.011 0.000 0.292 103 S C 1.474 176.084 174.600 0.016 0.000 1.133 103 S CA -0.038 58.154 58.200 -0.013 0.000 0.998 103 S CB 1.839 65.032 63.200 -0.011 0.000 1.087 103 S HN 1.223 nan 8.310 nan 0.000 0.551 104 L N 0.321 121.557 121.223 0.022 0.000 2.093 104 L HA 0.014 4.360 4.340 0.011 0.000 0.208 104 L C 2.152 179.039 176.870 0.028 0.000 1.085 104 L CA 1.175 56.038 54.840 0.039 0.000 0.755 104 L CB -0.693 41.400 42.059 0.056 0.000 0.904 104 L HN 0.778 nan 8.230 nan 0.000 0.435 105 L N -0.169 121.063 121.223 0.014 0.000 2.129 105 L HA -0.269 4.078 4.340 0.011 0.000 0.212 105 L C 2.237 179.111 176.870 0.006 0.000 1.087 105 L CA 1.469 56.312 54.840 0.004 0.000 0.757 105 L CB -0.382 41.676 42.059 -0.001 0.000 0.896 105 L HN 0.378 nan 8.230 nan 0.000 0.434 106 E N -1.234 118.975 120.200 0.015 0.000 2.435 106 E HA -0.001 4.355 4.350 0.011 0.000 0.195 106 E C 0.466 177.079 176.600 0.022 0.000 1.029 106 E CA 0.020 56.431 56.400 0.018 0.000 0.865 106 E CB -0.043 29.672 29.700 0.025 0.000 0.833 106 E HN 0.380 nan 8.360 nan 0.000 0.510 107 T N 2.310 116.882 114.554 0.030 0.000 2.905 107 T HA 0.029 4.386 4.350 0.011 0.000 0.299 107 T C 0.484 175.207 174.700 0.039 0.000 1.024 107 T CA 0.004 62.132 62.100 0.045 0.000 1.151 107 T CB 0.723 69.638 68.868 0.078 0.000 0.987 107 T HN 0.133 nan 8.240 nan 0.000 0.535 108 S N 2.292 118.021 115.700 0.048 0.000 2.669 108 S HA 0.324 4.801 4.470 0.011 0.000 0.270 108 S C 1.282 175.923 174.600 0.069 0.000 1.225 108 S CA -1.040 57.184 58.200 0.040 0.000 0.991 108 S CB 1.302 64.525 63.200 0.038 0.000 0.987 108 S HN 0.753 nan 8.310 nan 0.000 0.552 109 K N 0.315 120.741 120.400 0.043 0.000 2.147 109 K HA -0.094 4.232 4.320 0.011 0.000 0.205 109 K C 2.176 178.860 176.600 0.139 0.000 1.049 109 K CA 1.360 57.684 56.287 0.062 0.000 0.936 109 K CB -0.461 32.047 32.500 0.013 0.000 0.722 109 K HN 0.598 nan 8.250 nan 0.000 0.446 110 S N -0.250 115.508 115.700 0.097 0.000 2.371 110 S HA -0.036 4.441 4.470 0.011 0.000 0.224 110 S C 1.916 176.576 174.600 0.101 0.000 1.029 110 S CA 1.008 59.263 58.200 0.091 0.000 0.978 110 S CB -0.189 63.048 63.200 0.063 0.000 0.833 110 S HN 0.468 nan 8.310 nan 0.000 0.466 111 A N 0.627 123.504 122.820 0.095 0.000 1.898 111 A HA 0.028 4.355 4.320 0.011 0.000 0.216 111 A C 1.938 179.569 177.584 0.078 0.000 1.181 111 A CA 1.459 53.535 52.037 0.064 0.000 0.620 111 A CB -1.044 17.981 19.000 0.042 0.000 0.819 111 A HN 0.663 nan 8.150 nan 0.000 0.442 112 F N 1.730 121.675 119.950 -0.009 0.000 2.069 112 F HA -0.246 4.286 4.527 0.008 0.000 0.298 112 F C 2.077 177.880 175.800 0.005 0.000 1.113 112 F CA 2.257 60.253 58.000 -0.008 0.000 1.214 112 F CB -0.283 38.714 39.000 -0.005 0.000 0.978 112 F HN 0.218 nan 8.300 nan 0.000 0.474 113 N N -0.141 118.635 118.700 0.127 0.000 2.166 113 N HA -0.149 4.598 4.740 0.011 0.000 0.186 113 N C 1.831 177.317 175.510 -0.040 0.000 1.019 113 N CA 1.947 55.008 53.050 0.019 0.000 0.856 113 N CB -0.939 37.617 38.487 0.114 0.000 0.993 113 N HN 0.347 nan 8.380 nan 0.000 0.426 114 T N 1.308 115.869 114.554 0.011 0.000 2.674 114 T HA -0.055 4.302 4.350 0.011 0.000 0.265 114 T C 2.036 176.747 174.700 0.018 0.000 1.039 114 T CA 1.436 63.570 62.100 0.056 0.000 1.150 114 T CB -0.382 68.555 68.868 0.116 0.000 0.864 114 T HN 0.337 nan 8.240 nan 0.000 0.427 115 A N 2.127 124.903 122.820 -0.074 0.000 1.873 115 A HA -0.151 4.176 4.320 0.011 0.000 0.218 115 A C 2.335 179.841 177.584 -0.131 0.000 1.193 115 A CA 1.766 53.729 52.037 -0.123 0.000 0.629 115 A CB -0.661 18.219 19.000 -0.201 0.000 0.826 115 A HN 0.317 nan 8.150 nan 0.000 0.447 116 M N -0.392 119.052 119.600 -0.260 0.000 2.086 116 M HA -0.134 4.353 4.480 0.011 0.000 0.261 116 M C 1.969 178.247 176.300 -0.036 0.000 1.067 116 M CA 1.643 56.813 55.300 -0.216 0.000 1.116 116 M CB -1.700 30.663 32.600 -0.396 0.000 1.348 116 M HN 0.553 nan 8.290 nan 0.000 0.407 117 E N 0.137 120.335 120.200 -0.003 0.000 2.031 117 E HA -0.149 4.208 4.350 0.011 0.000 0.193 117 E C 2.045 178.743 176.600 0.162 0.000 0.994 117 E CA 1.010 57.468 56.400 0.097 0.000 0.800 117 E CB -0.040 29.693 29.700 0.056 0.000 0.752 117 E HN 0.328 nan 8.360 nan 0.000 0.447 118 I N 0.967 121.621 120.570 0.139 0.000 2.394 118 I HA -0.138 4.038 4.170 0.011 0.000 0.251 118 I C 2.007 178.235 176.117 0.186 0.000 1.136 118 I CA 1.191 62.596 61.300 0.174 0.000 1.425 118 I CB -0.843 37.274 38.000 0.196 0.000 1.079 118 I HN -0.049 nan 8.210 nan 0.000 0.425 119 S N -0.451 115.337 115.700 0.146 0.000 2.503 119 S HA 0.139 4.615 4.470 0.011 0.000 0.215 119 S C 1.801 176.504 174.600 0.171 0.000 1.003 119 S CA 0.121 58.417 58.200 0.159 0.000 0.910 119 S CB 0.689 63.940 63.200 0.085 0.000 0.790 119 S HN 0.217 nan 8.310 nan 0.000 0.514 120 V N -1.023 118.963 119.914 0.119 0.000 3.278 120 V HA 0.150 4.277 4.120 0.011 0.000 0.215 120 V C 1.452 177.561 176.094 0.026 0.000 1.287 120 V CA 0.066 62.402 62.300 0.060 0.000 1.302 120 V CB -0.804 31.041 31.823 0.037 0.000 1.228 120 V HN 0.375 nan 8.190 nan 0.000 0.523 121 Y N 2.710 123.003 120.300 -0.011 0.000 2.256 121 Y HA -0.276 4.280 4.550 0.011 0.000 0.288 121 Y C 2.779 178.662 175.900 -0.028 0.000 1.155 121 Y CA 1.848 59.928 58.100 -0.033 0.000 1.203 121 Y CB -0.221 38.220 38.460 -0.033 0.000 0.980 121 Y HN 0.409 nan 8.280 nan 0.000 0.530 122 S N -0.582 115.142 115.700 0.040 0.000 2.419 122 S HA -0.219 4.258 4.470 0.011 0.000 0.233 122 S C 1.947 176.522 174.600 -0.041 0.000 1.016 122 S CA 1.297 59.560 58.200 0.106 0.000 0.974 122 S CB -0.970 62.454 63.200 0.374 0.000 0.786 122 S HN 0.470 nan 8.310 nan 0.000 0.492 123 L N 1.355 122.412 121.223 -0.276 0.000 2.072 123 L HA 0.220 4.567 4.340 0.011 0.000 0.205 123 L C 2.199 178.863 176.870 -0.342 0.000 1.079 123 L CA 1.371 55.897 54.840 -0.524 0.000 0.752 123 L CB -0.516 41.136 42.059 -0.679 0.000 0.906 123 L HN 0.332 nan 8.230 nan 0.000 0.436 124 I N -0.399 119.918 120.570 -0.422 0.000 2.179 124 I HA -0.292 3.885 4.170 0.011 0.000 0.242 124 I C 2.525 178.345 176.117 -0.494 0.000 1.088 124 I CA 1.809 62.839 61.300 -0.450 0.000 1.357 124 I CB -0.361 37.281 38.000 -0.596 0.000 1.051 124 I HN 0.421 nan 8.210 nan 0.000 0.409 125 E N 1.057 120.822 120.200 -0.725 0.000 2.072 125 E HA -0.257 4.100 4.350 0.011 0.000 0.191 125 E C 2.219 178.526 176.600 -0.489 0.000 0.985 125 E CA 0.996 56.988 56.400 -0.680 0.000 0.801 125 E CB 0.003 29.156 29.700 -0.912 0.000 0.750 125 E HN 0.286 nan 8.360 nan 0.000 0.452 126 L N 0.818 121.902 121.223 -0.232 0.000 2.017 126 L HA -0.139 4.207 4.340 0.011 0.000 0.208 126 L C 2.221 179.113 176.870 0.036 0.000 1.073 126 L CA 2.210 57.126 54.840 0.127 0.000 0.745 126 L CB -0.902 41.318 42.059 0.269 0.000 0.894 126 L HN 0.114 nan 8.230 nan 0.000 0.432 127 T N -0.334 114.187 114.554 -0.054 0.000 2.737 127 T HA -0.167 4.190 4.350 0.011 0.000 0.265 127 T C 1.832 176.499 174.700 -0.054 0.000 1.038 127 T CA 1.540 63.612 62.100 -0.048 0.000 1.144 127 T CB -0.432 68.389 68.868 -0.078 0.000 0.866 127 T HN 0.495 nan 8.240 nan 0.000 0.434 128 N N 0.333 118.971 118.700 -0.104 0.000 2.166 128 N HA -0.134 4.613 4.740 0.011 0.000 0.186 128 N C 1.685 177.166 175.510 -0.048 0.000 1.019 128 N CA 1.496 54.492 53.050 -0.090 0.000 0.856 128 N CB -0.039 38.370 38.487 -0.131 0.000 0.993 128 N HN 0.270 nan 8.380 nan 0.000 0.426 129 T N 1.409 115.941 114.554 -0.037 0.000 2.708 129 T HA -0.032 4.325 4.350 0.011 0.000 0.266 129 T C 1.769 176.584 174.700 0.192 0.000 1.037 129 T CA 0.854 62.990 62.100 0.059 0.000 1.146 129 T CB -0.028 68.918 68.868 0.131 0.000 0.865 129 T HN 0.219 nan 8.240 nan 0.000 0.435 130 L N 0.653 121.957 121.223 0.135 0.000 2.592 130 L HA 0.237 4.584 4.340 0.011 0.000 0.227 130 L C 2.310 179.208 176.870 0.047 0.000 1.127 130 L CA 0.175 55.076 54.840 0.102 0.000 0.884 130 L CB -0.313 41.767 42.059 0.035 0.000 1.065 130 L HN 0.181 nan 8.230 nan 0.000 0.457 131 K N 1.608 122.026 120.400 0.030 0.000 2.059 131 K HA -0.194 4.132 4.320 0.011 0.000 0.212 131 K C -0.552 176.034 176.600 -0.023 0.000 1.050 131 K CA 1.750 58.021 56.287 -0.025 0.000 0.927 131 K CB -0.653 31.808 32.500 -0.066 0.000 0.714 131 K HN 0.161 nan 8.250 nan 0.000 0.447 132 P HA -0.118 nan 4.420 nan 0.000 0.222 132 P C 0.541 177.846 177.300 0.008 0.000 1.147 132 P CA 0.886 64.020 63.100 0.056 0.000 0.790 132 P CB 0.177 31.990 31.700 0.188 0.000 0.780 133 L N -2.193 119.007 121.223 -0.040 0.000 2.592 133 L HA 0.117 4.463 4.340 0.011 0.000 0.227 133 L C 0.806 177.624 176.870 -0.087 0.000 1.127 133 L CA 0.295 55.063 54.840 -0.120 0.000 0.884 133 L CB -0.988 40.924 42.059 -0.245 0.000 1.065 133 L HN -0.041 nan 8.230 nan 0.000 0.457 134 L N 0.839 122.029 121.223 -0.056 0.000 2.361 134 L HA 0.151 4.497 4.340 0.011 0.000 0.278 134 L C 0.450 177.311 176.870 -0.016 0.000 1.113 134 L CA -0.188 54.630 54.840 -0.037 0.000 0.849 134 L CB 0.205 42.249 42.059 -0.024 0.000 1.155 134 L HN 0.186 nan 8.230 nan 0.000 0.452 135 N N 2.233 120.929 118.700 -0.007 0.000 2.347 135 N HA 0.145 4.891 4.740 0.011 0.000 0.253 135 N C -0.109 175.428 175.510 0.044 0.000 1.274 135 N CA -0.442 52.616 53.050 0.013 0.000 0.941 135 N CB 0.360 38.851 38.487 0.007 0.000 1.200 135 N HN 0.476 nan 8.380 nan 0.000 0.514 136 N N -0.112 118.623 118.700 0.058 0.000 2.415 136 N HA 0.132 4.878 4.740 0.011 0.000 0.248 136 N C 1.301 176.854 175.510 0.071 0.000 1.271 136 N CA 0.762 53.870 53.050 0.096 0.000 0.913 136 N CB 0.118 38.650 38.487 0.074 0.000 1.129 136 N HN 0.709 nan 8.380 nan 0.000 0.444 137 G N -1.090 107.766 108.800 0.094 0.000 2.196 137 G HA2 -0.279 3.688 3.960 0.011 0.000 0.268 137 G HA3 -0.279 3.688 3.960 0.011 0.000 0.268 137 G C 0.368 175.299 174.900 0.052 0.000 0.975 137 G CA 0.683 45.817 45.100 0.056 0.000 0.648 137 G HN 0.935 nan 8.290 nan 0.000 0.538 138 A N -0.387 122.472 122.820 0.065 0.000 2.466 138 A HA 0.632 4.959 4.320 0.011 0.000 0.238 138 A C 0.776 178.400 177.584 0.066 0.000 1.074 138 A CA 1.288 53.369 52.037 0.073 0.000 0.774 138 A CB 0.658 19.692 19.000 0.057 0.000 1.015 138 A HN 1.636 nan 8.150 nan 0.000 0.498 139 S N 0.569 116.326 115.700 0.096 0.000 2.561 139 S HA 0.545 5.022 4.470 0.011 0.000 0.303 139 S C -0.984 173.677 174.600 0.101 0.000 1.110 139 S CA -0.555 57.682 58.200 0.063 0.000 1.034 139 S CB 0.904 64.107 63.200 0.006 0.000 1.010 139 S HN 0.790 nan 8.310 nan 0.000 0.482 140 V N 5.870 125.821 119.914 0.062 0.000 2.370 140 V HA 0.616 4.742 4.120 0.011 0.000 0.283 140 V C -0.413 175.717 176.094 0.061 0.000 1.023 140 V CA -0.694 61.649 62.300 0.071 0.000 0.857 140 V CB 1.127 32.972 31.823 0.038 0.000 0.985 140 V HN 0.793 nan 8.190 nan 0.000 0.443 141 L N 4.729 126.009 121.223 0.095 0.000 2.365 141 L HA 0.879 5.226 4.340 0.011 0.000 0.273 141 L C -0.217 176.733 176.870 0.133 0.000 1.000 141 L CA 0.484 55.378 54.840 0.089 0.000 0.819 141 L CB 2.329 44.437 42.059 0.081 0.000 1.284 141 L HN 0.736 nan 8.230 nan 0.000 0.418 142 T N 3.852 118.480 114.554 0.123 0.000 2.887 142 T HA 0.685 5.041 4.350 0.011 0.000 0.292 142 T C -1.586 173.202 174.700 0.147 0.000 1.087 142 T CA -0.638 61.576 62.100 0.191 0.000 1.009 142 T CB 0.905 69.877 68.868 0.173 0.000 1.203 142 T HN 0.422 nan 8.240 nan 0.000 0.518 143 L N 2.415 123.738 121.223 0.167 0.000 2.346 143 L HA 0.707 5.053 4.340 0.011 0.000 0.276 143 L C 0.282 177.235 176.870 0.139 0.000 1.006 143 L CA -0.435 54.482 54.840 0.130 0.000 0.817 143 L CB 1.457 43.590 42.059 0.123 0.000 1.272 143 L HN 0.722 nan 8.230 nan 0.000 0.421 144 S N 1.669 117.439 115.700 0.117 0.000 2.811 144 S HA 0.787 5.264 4.470 0.011 0.000 0.311 144 S C -1.800 172.935 174.600 0.225 0.000 1.152 144 S CA -0.264 58.025 58.200 0.149 0.000 0.864 144 S CB 1.911 65.149 63.200 0.064 0.000 1.226 144 S HN 0.438 nan 8.310 nan 0.000 0.541 145 Y N 0.465 120.807 120.300 0.070 0.000 2.571 145 Y HA 0.436 4.992 4.550 0.011 0.000 0.341 145 Y C 0.321 176.269 175.900 0.080 0.000 1.076 145 Y CA -0.884 57.242 58.100 0.044 0.000 1.029 145 Y CB 0.855 39.276 38.460 -0.066 0.000 1.308 145 Y HN 0.581 nan 8.280 nan 0.000 0.461 146 L N 2.581 123.477 121.223 -0.544 0.000 2.263 146 L HA -0.127 4.220 4.340 0.011 0.000 0.216 146 L C 1.734 178.405 176.870 -0.333 0.000 1.111 146 L CA 1.998 56.666 54.840 -0.287 0.000 0.773 146 L CB -0.484 41.397 42.059 -0.296 0.000 0.906 146 L HN 1.066 nan 8.230 nan 0.000 0.439 147 G N -1.159 107.284 108.800 -0.595 0.000 2.586 147 G HA2 -0.242 3.725 3.960 0.011 0.000 0.215 147 G HA3 -0.242 3.725 3.960 0.011 0.000 0.215 147 G C 1.607 176.607 174.900 0.166 0.000 1.128 147 G CA 0.846 45.848 45.100 -0.162 0.000 0.774 147 G HN 0.593 nan 8.290 nan 0.000 0.543 148 S N 0.055 115.838 115.700 0.138 0.000 2.395 148 S HA -0.079 4.398 4.470 0.011 0.000 0.225 148 S C 2.091 176.764 174.600 0.122 0.000 1.027 148 S CA 1.675 59.972 58.200 0.163 0.000 0.965 148 S CB -0.309 62.973 63.200 0.138 0.000 0.812 148 S HN 0.420 nan 8.310 nan 0.000 0.482 149 T N -2.351 112.264 114.554 0.101 0.000 3.003 149 T HA 0.432 4.789 4.350 0.011 0.000 0.261 149 T C 0.224 174.977 174.700 0.088 0.000 1.003 149 T CA -0.458 61.701 62.100 0.098 0.000 0.917 149 T CB 0.252 69.185 68.868 0.110 0.000 1.084 149 T HN 0.022 nan 8.240 nan 0.000 0.522 150 K N 0.950 121.393 120.400 0.072 0.000 2.443 150 K HA 0.376 4.703 4.320 0.011 0.000 0.251 150 K C -1.721 174.934 176.600 0.090 0.000 0.972 150 K CA -0.932 55.400 56.287 0.076 0.000 0.833 150 K CB 2.210 34.736 32.500 0.042 0.000 1.317 150 K HN 0.260 nan 8.250 nan 0.000 0.441 151 Y N 2.550 122.867 120.300 0.029 0.000 2.402 151 Y HA 0.235 4.790 4.550 0.009 0.000 0.333 151 Y C -0.633 175.285 175.900 0.029 0.000 1.076 151 Y CA 0.094 58.217 58.100 0.038 0.000 1.299 151 Y CB 0.575 39.043 38.460 0.014 0.000 1.197 151 Y HN 0.296 nan 8.280 nan 0.000 0.517 152 M N 5.959 125.107 119.600 -0.754 0.000 2.327 152 M HA 0.372 4.859 4.480 0.011 0.000 0.298 152 M C -0.307 175.565 176.300 -0.713 0.000 1.065 152 M CA -1.111 53.866 55.300 -0.538 0.000 0.916 152 M CB 1.383 33.857 32.600 -0.210 0.000 1.630 152 M HN 0.817 nan 8.290 nan 0.000 0.442 153 A N 2.492 125.048 122.820 -0.441 0.000 2.550 153 A HA -0.015 4.312 4.320 0.011 0.000 0.273 153 A C 0.323 178.013 177.584 0.177 0.000 1.017 153 A CA 0.821 52.823 52.037 -0.058 0.000 0.910 153 A CB -1.183 17.864 19.000 0.078 0.000 0.891 153 A HN 0.996 nan 8.150 nan 0.000 0.507 154 H N -0.509 118.558 119.070 -0.006 0.000 2.971 154 H HA -0.267 4.294 4.556 0.008 0.000 0.281 154 H C 0.388 175.779 175.328 0.105 0.000 1.131 154 H CA 1.705 57.800 56.048 0.077 0.000 1.166 154 H CB -2.312 27.496 29.762 0.077 0.000 1.311 154 H HN 0.824 nan 8.280 nan 0.000 0.349 155 Y N 0.777 121.081 120.300 0.006 0.000 2.293 155 Y HA -0.216 4.341 4.550 0.012 0.000 0.291 155 Y C 1.568 177.491 175.900 0.039 0.000 1.137 155 Y CA 1.612 59.735 58.100 0.038 0.000 1.202 155 Y CB -0.084 38.410 38.460 0.057 0.000 0.990 155 Y HN 0.570 nan 8.280 nan 0.000 0.537 156 N N -1.567 117.175 118.700 0.069 0.000 1.150 156 N HA -0.423 4.324 4.740 0.011 0.000 0.130 156 N C 1.042 176.532 175.510 -0.034 0.000 0.650 156 N CA 1.632 54.699 53.050 0.028 0.000 0.910 156 N CB -1.437 37.061 38.487 0.019 0.000 1.255 156 N HN 0.201 nan 8.380 nan 0.000 0.537 157 V N 0.312 120.191 119.914 -0.059 0.000 2.490 157 V HA -0.156 3.971 4.120 0.011 0.000 0.250 157 V C 2.181 178.177 176.094 -0.162 0.000 1.061 157 V CA 2.451 64.723 62.300 -0.046 0.000 1.064 157 V CB -0.349 31.460 31.823 -0.022 0.000 0.670 157 V HN 0.499 nan 8.190 nan 0.000 0.461 158 M N 0.767 120.153 119.600 -0.358 0.000 2.374 158 M HA 0.100 4.586 4.480 0.011 0.000 0.264 158 M C 1.794 177.838 176.300 -0.426 0.000 1.067 158 M CA 1.776 56.757 55.300 -0.532 0.000 1.103 158 M CB -0.907 31.106 32.600 -0.978 0.000 1.402 158 M HN 0.313 nan 8.290 nan 0.000 0.444 159 G N -0.316 108.333 108.800 -0.252 0.000 2.394 159 G HA2 -0.106 3.860 3.960 0.011 0.000 0.215 159 G HA3 -0.106 3.860 3.960 0.011 0.000 0.215 159 G C 1.246 176.223 174.900 0.129 0.000 1.165 159 G CA 0.609 45.825 45.100 0.194 0.000 0.784 159 G HN 0.415 nan 8.290 nan 0.000 0.535 160 L N 1.476 122.738 121.223 0.066 0.000 2.046 160 L HA 0.107 4.454 4.340 0.011 0.000 0.208 160 L C 3.260 180.154 176.870 0.039 0.000 1.077 160 L CA 1.634 56.522 54.840 0.080 0.000 0.747 160 L CB -0.932 41.197 42.059 0.117 0.000 0.896 160 L HN 0.271 nan 8.230 nan 0.000 0.432 161 A N -0.701 122.105 122.820 -0.023 0.000 1.865 161 A HA -0.207 4.119 4.320 0.011 0.000 0.217 161 A C 2.307 179.917 177.584 0.043 0.000 1.191 161 A CA 1.614 53.630 52.037 -0.033 0.000 0.623 161 A CB -0.413 18.541 19.000 -0.076 0.000 0.826 161 A HN 0.242 nan 8.150 nan 0.000 0.444 162 K N -0.040 120.418 120.400 0.097 0.000 2.147 162 K HA -0.025 4.301 4.320 0.011 0.000 0.205 162 K C 2.205 178.876 176.600 0.119 0.000 1.049 162 K CA 1.276 57.652 56.287 0.149 0.000 0.936 162 K CB -0.877 31.784 32.500 0.269 0.000 0.722 162 K HN 0.480 nan 8.250 nan 0.000 0.446 163 A N 1.498 124.387 122.820 0.115 0.000 1.877 163 A HA -0.086 4.240 4.320 0.011 0.000 0.216 163 A C 2.436 180.070 177.584 0.085 0.000 1.186 163 A CA 2.096 54.193 52.037 0.100 0.000 0.620 163 A CB -0.623 18.439 19.000 0.103 0.000 0.822 163 A HN 0.290 nan 8.150 nan 0.000 0.443 164 A N -0.651 122.213 122.820 0.073 0.000 1.933 164 A HA -0.013 4.313 4.320 0.011 0.000 0.218 164 A C 2.134 179.753 177.584 0.058 0.000 1.175 164 A CA 1.674 53.748 52.037 0.061 0.000 0.628 164 A CB -0.595 18.428 19.000 0.039 0.000 0.814 164 A HN 0.653 nan 8.150 nan 0.000 0.444 165 L N 0.238 121.495 121.223 0.057 0.000 2.017 165 L HA -0.168 4.178 4.340 0.011 0.000 0.208 165 L C 2.192 179.091 176.870 0.048 0.000 1.073 165 L CA 2.472 57.340 54.840 0.048 0.000 0.745 165 L CB -0.570 41.531 42.059 0.070 0.000 0.894 165 L HN 0.526 nan 8.230 nan 0.000 0.432 166 E N -1.431 118.803 120.200 0.057 0.000 2.204 166 E HA -0.190 4.166 4.350 0.011 0.000 0.194 166 E C 2.228 178.865 176.600 0.062 0.000 0.989 166 E CA 1.094 57.520 56.400 0.044 0.000 0.824 166 E CB -0.158 29.562 29.700 0.033 0.000 0.756 166 E HN 0.523 nan 8.360 nan 0.000 0.477 167 S N 0.420 116.177 115.700 0.095 0.000 2.387 167 S HA -0.080 4.397 4.470 0.011 0.000 0.226 167 S C 2.086 176.827 174.600 0.234 0.000 1.026 167 S CA 0.932 59.231 58.200 0.165 0.000 0.972 167 S CB -0.056 63.252 63.200 0.179 0.000 0.814 167 S HN 0.326 nan 8.310 nan 0.000 0.477 168 A N 0.821 123.726 122.820 0.140 0.000 1.933 168 A HA 0.009 4.336 4.320 0.011 0.000 0.218 168 A C 2.285 179.923 177.584 0.090 0.000 1.175 168 A CA 1.631 53.736 52.037 0.113 0.000 0.628 168 A CB -1.003 18.007 19.000 0.018 0.000 0.814 168 A HN 0.438 nan 8.150 nan 0.000 0.444 169 V N 0.014 119.957 119.914 0.049 0.000 2.469 169 V HA -0.276 3.850 4.120 0.011 0.000 0.251 169 V C 2.673 178.773 176.094 0.010 0.000 1.064 169 V CA 2.262 64.572 62.300 0.017 0.000 1.066 169 V CB -0.769 31.058 31.823 0.006 0.000 0.667 169 V HN 0.535 nan 8.190 nan 0.000 0.461 170 R N -1.431 119.075 120.500 0.009 0.000 2.062 170 R HA -0.108 4.238 4.340 0.011 0.000 0.229 170 R C 2.330 178.550 176.300 -0.132 0.000 1.128 170 R CA 1.734 57.782 56.100 -0.085 0.000 0.960 170 R CB -0.443 29.767 30.300 -0.150 0.000 0.855 170 R HN 0.497 nan 8.270 nan 0.000 0.432 171 Y N 1.038 121.330 120.300 -0.013 0.000 2.242 171 Y HA -0.126 4.431 4.550 0.011 0.000 0.291 171 Y C 2.220 178.109 175.900 -0.019 0.000 1.137 171 Y CA 1.021 59.113 58.100 -0.013 0.000 1.181 171 Y CB -0.199 38.255 38.460 -0.011 0.000 0.989 171 Y HN -0.006 nan 8.280 nan 0.000 0.527 172 L N -1.107 120.182 121.223 0.109 0.000 2.141 172 L HA -0.182 4.165 4.340 0.011 0.000 0.209 172 L C 2.600 179.482 176.870 0.019 0.000 1.094 172 L CA 0.884 55.751 54.840 0.045 0.000 0.763 172 L CB -0.715 41.349 42.059 0.008 0.000 0.908 172 L HN 0.225 nan 8.230 nan 0.000 0.437 173 A N -0.338 122.482 122.820 -0.001 0.000 1.930 173 A HA -0.114 4.213 4.320 0.011 0.000 0.217 173 A C 2.280 179.848 177.584 -0.027 0.000 1.175 173 A CA 1.474 53.499 52.037 -0.019 0.000 0.627 173 A CB -0.561 18.418 19.000 -0.036 0.000 0.815 173 A HN 0.204 nan 8.150 nan 0.000 0.443 174 V N 0.343 120.235 119.914 -0.036 0.000 2.488 174 V HA -0.168 3.959 4.120 0.011 0.000 0.246 174 V C 2.064 178.151 176.094 -0.012 0.000 1.046 174 V CA 1.992 64.267 62.300 -0.041 0.000 1.053 174 V CB -0.686 31.098 31.823 -0.065 0.000 0.679 174 V HN 0.465 nan 8.190 nan 0.000 0.458 175 D N 0.443 120.858 120.400 0.025 0.000 2.097 175 D HA -0.088 4.559 4.640 0.011 0.000 0.197 175 D C 1.989 178.337 176.300 0.080 0.000 0.984 175 D CA 1.377 55.407 54.000 0.049 0.000 0.826 175 D CB -0.074 40.761 40.800 0.059 0.000 0.973 175 D HN 0.345 nan 8.370 nan 0.000 0.460 176 L N 0.110 121.375 121.223 0.070 0.000 2.509 176 L HA 0.177 4.523 4.340 0.011 0.000 0.222 176 L C 2.382 179.288 176.870 0.060 0.000 1.123 176 L CA 0.322 55.231 54.840 0.115 0.000 0.856 176 L CB -0.119 41.973 42.059 0.056 0.000 0.985 176 L HN 0.003 nan 8.230 nan 0.000 0.456 177 G N 0.629 109.420 108.800 -0.014 0.000 2.432 177 G HA2 -0.217 3.749 3.960 0.011 0.000 0.219 177 G HA3 -0.217 3.749 3.960 0.011 0.000 0.219 177 G C 1.611 176.399 174.900 -0.188 0.000 1.135 177 G CA 0.389 45.448 45.100 -0.068 0.000 0.767 177 G HN 0.332 nan 8.290 nan 0.000 0.550 178 K N -0.080 120.175 120.400 -0.242 0.000 2.147 178 K HA -0.065 4.262 4.320 0.011 0.000 0.205 178 K C 1.502 177.690 176.600 -0.688 0.000 1.049 178 K CA 0.987 57.010 56.287 -0.441 0.000 0.936 178 K CB -0.143 32.082 32.500 -0.459 0.000 0.722 178 K HN 0.397 nan 8.250 nan 0.000 0.446 179 H N 0.035 118.932 119.070 -0.289 0.000 2.519 179 H HA 0.113 4.675 4.556 0.011 0.000 0.289 179 H C -0.305 174.917 175.328 -0.176 0.000 1.040 179 H CA 0.174 56.084 56.048 -0.229 0.000 1.165 179 H CB 0.057 29.777 29.762 -0.069 0.000 1.462 179 H HN 0.305 nan 8.280 nan 0.000 0.555 180 H N -1.083 118.017 119.070 0.049 0.000 2.899 180 H HA -0.144 4.419 4.556 0.011 0.000 0.282 180 H C 0.186 175.533 175.328 0.031 0.000 1.198 180 H CA 0.677 56.740 56.048 0.025 0.000 1.140 180 H CB -2.218 27.555 29.762 0.019 0.000 1.317 180 H HN 0.392 nan 8.280 nan 0.000 0.375 181 I N 1.209 121.832 120.570 0.088 0.000 2.437 181 I HA 0.325 4.502 4.170 0.011 0.000 0.298 181 I C 0.907 177.044 176.117 0.032 0.000 0.984 181 I CA -0.478 60.862 61.300 0.067 0.000 1.214 181 I CB 1.567 39.604 38.000 0.062 0.000 1.365 181 I HN -0.071 nan 8.210 nan 0.000 0.469 182 R N 4.191 124.703 120.500 0.020 0.000 2.668 182 R HA 0.806 5.152 4.340 0.011 0.000 0.279 182 R C -1.369 174.929 176.300 -0.002 0.000 0.976 182 R CA -0.876 55.222 56.100 -0.003 0.000 0.978 182 R CB 2.263 32.546 30.300 -0.027 0.000 1.133 182 R HN 0.335 nan 8.270 nan 0.000 0.484 183 V N 1.850 121.757 119.914 -0.011 0.000 2.668 183 V HA 0.405 4.531 4.120 0.011 0.000 0.304 183 V C -0.831 175.256 176.094 -0.013 0.000 1.071 183 V CA -0.933 61.363 62.300 -0.006 0.000 0.894 183 V CB 1.881 33.700 31.823 -0.006 0.000 1.008 183 V HN 0.877 nan 8.190 nan 0.000 0.425 184 N N 1.252 119.950 118.700 -0.004 0.000 2.902 184 N HA 0.921 5.668 4.740 0.011 0.000 0.268 184 N C -1.046 174.474 175.510 0.015 0.000 1.450 184 N CA -0.612 52.436 53.050 -0.003 0.000 0.819 184 N CB 2.155 40.636 38.487 -0.011 0.000 1.540 184 N HN 0.949 nan 8.380 nan 0.000 0.545 185 A N 0.548 123.376 122.820 0.013 0.000 2.398 185 A HA 0.606 4.933 4.320 0.011 0.000 0.301 185 A C -1.589 176.003 177.584 0.014 0.000 1.041 185 A CA -0.474 51.574 52.037 0.019 0.000 0.711 185 A CB 0.773 19.770 19.000 -0.004 0.000 1.240 185 A HN 0.615 nan 8.150 nan 0.000 0.420 186 L N 2.330 123.577 121.223 0.040 0.000 2.265 186 L HA 0.551 4.897 4.340 0.011 0.000 0.289 186 L C 0.136 176.996 176.870 -0.017 0.000 1.033 186 L CA -0.258 54.607 54.840 0.041 0.000 0.814 186 L CB 1.514 43.631 42.059 0.097 0.000 1.203 186 L HN 0.640 nan 8.230 nan 0.000 0.423 187 S N 4.581 120.192 115.700 -0.148 0.000 2.592 187 S HA 0.575 5.051 4.470 0.011 0.000 0.305 187 S C 0.188 174.816 174.600 0.047 0.000 1.118 187 S CA -0.583 57.523 58.200 -0.157 0.000 1.075 187 S CB 0.260 63.032 63.200 -0.713 0.000 1.107 187 S HN 0.732 nan 8.310 nan 0.000 0.503 188 A N 3.682 126.586 122.820 0.139 0.000 2.304 188 A HA 0.739 5.065 4.320 0.011 0.000 0.271 188 A C 0.886 178.637 177.584 0.277 0.000 1.091 188 A CA -0.214 51.928 52.037 0.175 0.000 0.812 188 A CB 0.124 19.205 19.000 0.135 0.000 1.056 188 A HN 0.823 nan 8.150 nan 0.000 0.489 189 G N -0.021 108.920 108.800 0.235 0.000 2.562 189 G HA2 0.515 4.482 3.960 0.011 0.000 0.275 189 G HA3 0.515 4.482 3.960 0.011 0.000 0.275 189 G C -2.737 172.265 174.900 0.170 0.000 1.196 189 G CA -1.282 43.964 45.100 0.243 0.000 0.908 189 G HN 0.544 nan 8.290 nan 0.000 0.524 190 P HA 0.255 nan 4.420 nan 0.000 0.265 190 P C -0.452 176.943 177.300 0.158 0.000 1.193 190 P CA 0.219 63.356 63.100 0.062 0.000 0.765 190 P CB 0.751 32.334 31.700 -0.195 0.000 0.823 191 I N 1.299 122.066 120.570 0.328 0.000 2.775 191 I HA 0.394 4.571 4.170 0.011 0.000 0.295 191 I C -0.652 175.618 176.117 0.256 0.000 1.287 191 I CA -1.523 59.925 61.300 0.248 0.000 1.029 191 I CB 2.015 40.100 38.000 0.142 0.000 1.282 191 I HN 0.048 nan 8.210 nan 0.000 0.426 192 R N 4.906 125.544 120.500 0.230 0.000 2.446 192 R HA 0.347 4.693 4.340 0.011 0.000 0.325 192 R C -0.857 175.448 176.300 0.009 0.000 0.997 192 R CA 0.842 57.010 56.100 0.114 0.000 1.010 192 R CB -0.214 30.161 30.300 0.125 0.000 0.946 192 R HN 0.721 nan 8.270 nan 0.000 0.422 193 T N 0.861 115.361 114.554 -0.090 0.000 2.841 193 T HA 0.236 4.593 4.350 0.011 0.000 0.296 193 T C 0.638 175.277 174.700 -0.102 0.000 1.166 193 T CA -0.729 61.329 62.100 -0.069 0.000 1.007 193 T CB 0.774 69.611 68.868 -0.052 0.000 1.253 193 T HN 0.354 nan 8.240 nan 0.000 0.511 194 L N 1.458 122.643 121.223 -0.064 0.000 2.043 194 L HA 0.099 4.445 4.340 0.011 0.000 0.212 194 L C 2.709 179.535 176.870 -0.074 0.000 1.075 194 L CA 2.809 57.615 54.840 -0.057 0.000 0.752 194 L CB -1.308 40.733 42.059 -0.031 0.000 0.891 194 L HN 0.938 nan 8.230 nan 0.000 0.432 195 A N -1.102 121.671 122.820 -0.078 0.000 1.897 195 A HA -0.164 4.162 4.320 0.011 0.000 0.215 195 A C 2.471 179.934 177.584 -0.201 0.000 1.181 195 A CA 1.808 53.796 52.037 -0.082 0.000 0.620 195 A CB -1.089 17.887 19.000 -0.039 0.000 0.821 195 A HN 0.654 nan 8.150 nan 0.000 0.443 196 S N 0.730 116.217 115.700 -0.354 0.000 2.382 196 S HA -0.173 4.304 4.470 0.011 0.000 0.228 196 S C 2.042 176.222 174.600 -0.699 0.000 1.027 196 S CA 1.754 59.472 58.200 -0.803 0.000 0.991 196 S CB -0.961 61.489 63.200 -1.249 0.000 0.823 196 S HN 0.924 nan 8.310 nan 0.000 0.469 197 S N 1.169 116.651 115.700 -0.363 0.000 2.474 197 S HA 0.130 4.606 4.470 0.011 0.000 0.235 197 S C 1.818 176.351 174.600 -0.111 0.000 0.997 197 S CA 0.668 58.760 58.200 -0.179 0.000 0.949 197 S CB -1.008 62.137 63.200 -0.091 0.000 0.766 197 S HN 0.679 nan 8.310 nan 0.000 0.517 198 G N 0.689 109.415 108.800 -0.124 0.000 2.880 198 G HA2 0.327 4.294 3.960 0.011 0.000 0.209 198 G HA3 0.327 4.294 3.960 0.011 0.000 0.209 198 G C 0.420 175.288 174.900 -0.053 0.000 1.157 198 G CA -0.324 44.739 45.100 -0.062 0.000 0.779 198 G HN 0.529 nan 8.290 nan 0.000 0.539 199 I N 1.518 122.039 120.570 -0.082 0.000 2.440 199 I HA 0.413 4.590 4.170 0.011 0.000 0.294 199 I C 0.830 176.986 176.117 0.065 0.000 0.995 199 I CA -0.983 60.315 61.300 -0.004 0.000 1.306 199 I CB 1.669 39.683 38.000 0.023 0.000 1.407 199 I HN 0.027 nan 8.210 nan 0.000 0.501 200 A N 4.012 126.863 122.820 0.052 0.000 2.498 200 A HA 0.143 4.469 4.320 0.011 0.000 0.239 200 A C 0.628 178.251 177.584 0.066 0.000 1.068 200 A CA 0.140 52.198 52.037 0.034 0.000 0.766 200 A CB -0.319 18.665 19.000 -0.027 0.000 1.003 200 A HN 1.048 nan 8.150 nan 0.000 0.497 201 D N -0.143 120.292 120.400 0.059 0.000 2.845 201 D HA -0.337 4.309 4.640 0.011 0.000 0.229 201 D C 0.025 176.385 176.300 0.099 0.000 1.170 201 D CA 1.534 55.571 54.000 0.062 0.000 0.717 201 D CB -2.234 38.571 40.800 0.007 0.000 1.073 201 D HN 0.576 nan 8.370 nan 0.000 0.424 202 F N 0.192 120.144 119.950 0.002 0.000 2.269 202 F HA -0.074 4.459 4.527 0.010 0.000 0.301 202 F C 2.361 178.175 175.800 0.024 0.000 1.082 202 F CA 0.983 58.985 58.000 0.002 0.000 1.360 202 F CB -0.008 38.987 39.000 -0.008 0.000 1.041 202 F HN -0.090 nan 8.300 nan 0.000 0.512 203 R N -0.118 120.440 120.500 0.097 0.000 2.120 203 R HA -0.174 4.172 4.340 0.011 0.000 0.234 203 R C 2.272 178.574 176.300 0.003 0.000 1.123 203 R CA 1.358 57.484 56.100 0.044 0.000 0.975 203 R CB -0.595 29.760 30.300 0.093 0.000 0.866 203 R HN 0.328 nan 8.270 nan 0.000 0.446 204 M N -0.399 119.213 119.600 0.020 0.000 2.193 204 M HA -0.040 4.447 4.480 0.011 0.000 0.265 204 M C 1.786 178.093 176.300 0.012 0.000 1.071 204 M CA 1.630 56.981 55.300 0.085 0.000 1.140 204 M CB -0.191 32.458 32.600 0.081 0.000 1.369 204 M HN 0.124 nan 8.290 nan 0.000 0.423 205 I N 0.448 120.932 120.570 -0.143 0.000 2.286 205 I HA -0.308 3.869 4.170 0.011 0.000 0.248 205 I C 2.302 178.263 176.117 -0.259 0.000 1.115 205 I CA 0.779 61.955 61.300 -0.207 0.000 1.392 205 I CB -0.522 37.292 38.000 -0.310 0.000 1.065 205 I HN 0.273 nan 8.210 nan 0.000 0.418 206 L N 1.000 121.970 121.223 -0.421 0.000 2.027 206 L HA -0.180 4.167 4.340 0.011 0.000 0.206 206 L C 2.436 179.254 176.870 -0.086 0.000 1.074 206 L CA 1.909 56.546 54.840 -0.339 0.000 0.745 206 L CB -0.544 41.291 42.059 -0.372 0.000 0.898 206 L HN 0.045 nan 8.230 nan 0.000 0.433 207 K N -2.027 118.394 120.400 0.035 0.000 2.057 207 K HA -0.252 4.075 4.320 0.011 0.000 0.207 207 K C 1.974 178.731 176.600 0.263 0.000 1.049 207 K CA 1.882 58.283 56.287 0.189 0.000 0.931 207 K CB -0.451 32.251 32.500 0.336 0.000 0.714 207 K HN 0.326 nan 8.250 nan 0.000 0.440 208 W N 2.035 123.341 121.300 0.010 0.000 2.363 208 W HA -0.131 4.537 4.660 0.013 0.000 0.296 208 W C 1.669 178.123 176.519 -0.108 0.000 1.212 208 W CA 1.466 58.728 57.345 -0.139 0.000 1.260 208 W CB -0.307 28.934 29.460 -0.366 0.000 1.131 208 W HN 0.103 nan 8.180 nan 0.000 0.530 209 N N -0.312 118.325 118.700 -0.105 0.000 2.171 209 N HA -0.180 4.566 4.740 0.011 0.000 0.184 209 N C 1.703 177.148 175.510 -0.107 0.000 1.021 209 N CA 1.658 54.540 53.050 -0.279 0.000 0.854 209 N CB -0.503 37.772 38.487 -0.352 0.000 0.994 209 N HN 0.209 nan 8.380 nan 0.000 0.426 210 E N 0.388 120.556 120.200 -0.052 0.000 2.070 210 E HA -0.179 4.177 4.350 0.011 0.000 0.197 210 E C 1.594 178.189 176.600 -0.008 0.000 1.004 210 E CA 1.128 57.521 56.400 -0.011 0.000 0.805 210 E CB -0.057 29.651 29.700 0.014 0.000 0.744 210 E HN 0.380 nan 8.360 nan 0.000 0.451 211 I N 0.789 121.356 120.570 -0.005 0.000 2.584 211 I HA -0.150 4.027 4.170 0.011 0.000 0.255 211 I C 1.869 177.938 176.117 -0.081 0.000 1.145 211 I CA 0.479 61.783 61.300 0.007 0.000 1.462 211 I CB -0.167 37.910 38.000 0.128 0.000 1.102 211 I HN 0.096 nan 8.210 nan 0.000 0.433 212 N N 1.165 119.735 118.700 -0.216 0.000 2.392 212 N HA 0.127 4.874 4.740 0.011 0.000 0.177 212 N C 0.720 176.193 175.510 -0.061 0.000 1.066 212 N CA 0.127 53.028 53.050 -0.248 0.000 0.895 212 N CB 0.390 38.512 38.487 -0.609 0.000 0.988 212 N HN 0.136 nan 8.380 nan 0.000 0.457 213 A N 1.995 124.846 122.820 0.053 0.000 2.462 213 A HA 0.233 4.560 4.320 0.011 0.000 0.243 213 A C -1.284 176.294 177.584 -0.010 0.000 1.076 213 A CA -0.893 51.199 52.037 0.092 0.000 0.773 213 A CB 0.324 19.393 19.000 0.114 0.000 1.010 213 A HN -0.056 nan 8.150 nan 0.000 0.493 214 P HA -0.132 nan 4.420 nan 0.000 0.215 214 P C 0.929 178.211 177.300 -0.030 0.000 1.153 214 P CA 1.103 64.168 63.100 -0.058 0.000 0.853 214 P CB 0.057 31.704 31.700 -0.088 0.000 0.788 215 L N -1.396 119.820 121.223 -0.013 0.000 2.627 215 L HA 0.110 4.457 4.340 0.011 0.000 0.233 215 L C 0.287 177.155 176.870 -0.003 0.000 1.144 215 L CA -0.020 54.818 54.840 -0.004 0.000 0.892 215 L CB -0.673 41.391 42.059 0.008 0.000 1.039 215 L HN -0.046 nan 8.230 nan 0.000 0.442 216 R N 1.839 122.336 120.500 -0.006 0.000 3.038 216 R HA -0.224 4.123 4.340 0.011 0.000 0.242 216 R C -0.375 175.921 176.300 -0.006 0.000 0.866 216 R CA 0.776 56.871 56.100 -0.008 0.000 0.601 216 R CB -1.761 28.529 30.300 -0.017 0.000 1.107 216 R HN 0.549 nan 8.270 nan 0.000 0.492 217 K N -1.443 118.959 120.400 0.004 0.000 2.870 217 K HA 0.256 4.582 4.320 0.011 0.000 0.290 217 K C -1.434 175.175 176.600 0.016 0.000 1.070 217 K CA -1.114 55.177 56.287 0.007 0.000 0.843 217 K CB 0.740 33.245 32.500 0.009 0.000 1.475 217 K HN -0.067 nan 8.250 nan 0.000 0.359 218 N N 0.707 119.417 118.700 0.018 0.000 2.515 218 N HA 0.288 5.034 4.740 0.011 0.000 0.279 218 N C -0.305 175.230 175.510 0.042 0.000 1.164 218 N CA -0.368 52.697 53.050 0.025 0.000 0.982 218 N CB 1.554 40.055 38.487 0.023 0.000 1.170 218 N HN 0.523 nan 8.380 nan 0.000 0.474 219 V N -0.731 119.217 119.914 0.058 0.000 2.775 219 V HA 0.404 4.531 4.120 0.011 0.000 0.299 219 V C 0.772 176.907 176.094 0.069 0.000 1.062 219 V CA -0.813 61.527 62.300 0.066 0.000 1.063 219 V CB 0.713 32.585 31.823 0.083 0.000 0.994 219 V HN 0.716 nan 8.190 nan 0.000 0.483 220 S N 3.848 119.587 115.700 0.066 0.000 2.646 220 S HA 0.416 4.892 4.470 0.011 0.000 0.276 220 S C 0.690 175.338 174.600 0.080 0.000 1.222 220 S CA -0.310 57.931 58.200 0.069 0.000 1.014 220 S CB 1.436 64.672 63.200 0.060 0.000 0.991 220 S HN 1.032 nan 8.310 nan 0.000 0.533 221 L N 1.140 122.416 121.223 0.089 0.000 2.079 221 L HA -0.030 4.316 4.340 0.011 0.000 0.210 221 L C 2.507 179.432 176.870 0.092 0.000 1.081 221 L CA 2.214 57.115 54.840 0.102 0.000 0.752 221 L CB -1.019 41.116 42.059 0.127 0.000 0.896 221 L HN 1.030 nan 8.230 nan 0.000 0.433 222 E N -0.632 119.617 120.200 0.081 0.000 2.077 222 E HA -0.245 4.112 4.350 0.011 0.000 0.193 222 E C 1.954 178.594 176.600 0.067 0.000 0.989 222 E CA 1.403 57.844 56.400 0.068 0.000 0.800 222 E CB -0.077 29.660 29.700 0.062 0.000 0.746 222 E HN 0.656 nan 8.360 nan 0.000 0.452 223 E N -0.111 120.130 120.200 0.067 0.000 2.051 223 E HA -0.176 4.180 4.350 0.011 0.000 0.192 223 E C 2.209 178.855 176.600 0.077 0.000 0.991 223 E CA 1.433 57.873 56.400 0.067 0.000 0.799 223 E CB 0.065 29.802 29.700 0.061 0.000 0.748 223 E HN 0.157 nan 8.360 nan 0.000 0.449 224 V N 0.883 120.847 119.914 0.082 0.000 2.343 224 V HA -0.190 3.936 4.120 0.011 0.000 0.247 224 V C 2.332 178.482 176.094 0.094 0.000 1.051 224 V CA 1.953 64.307 62.300 0.091 0.000 1.036 224 V CB -0.954 30.927 31.823 0.096 0.000 0.654 224 V HN 0.416 nan 8.190 nan 0.000 0.451 225 G N -0.053 108.797 108.800 0.084 0.000 2.421 225 G HA2 -0.288 3.679 3.960 0.011 0.000 0.216 225 G HA3 -0.288 3.679 3.960 0.011 0.000 0.216 225 G C 1.394 176.341 174.900 0.078 0.000 1.171 225 G CA 1.175 46.318 45.100 0.072 0.000 0.775 225 G HN 0.610 nan 8.290 nan 0.000 0.543 226 N N 0.801 119.551 118.700 0.083 0.000 2.120 226 N HA -0.044 4.703 4.740 0.011 0.000 0.188 226 N C 2.563 178.155 175.510 0.136 0.000 1.024 226 N CA 0.891 53.999 53.050 0.097 0.000 0.852 226 N CB -0.168 38.369 38.487 0.083 0.000 1.003 226 N HN 0.350 nan 8.380 nan 0.000 0.424 227 A N 0.848 123.756 122.820 0.145 0.000 1.908 227 A HA -0.069 4.257 4.320 0.011 0.000 0.218 227 A C 2.338 180.070 177.584 0.247 0.000 1.181 227 A CA 1.902 54.075 52.037 0.226 0.000 0.627 227 A CB -1.278 17.849 19.000 0.211 0.000 0.818 227 A HN 0.412 nan 8.150 nan 0.000 0.445 228 G N -0.849 108.046 108.800 0.158 0.000 2.433 228 G HA2 -0.255 3.711 3.960 0.011 0.000 0.216 228 G HA3 -0.255 3.711 3.960 0.011 0.000 0.216 228 G C 1.609 176.535 174.900 0.043 0.000 1.186 228 G CA 1.230 46.394 45.100 0.105 0.000 0.779 228 G HN 0.400 nan 8.290 nan 0.000 0.543 229 M N -0.077 119.545 119.600 0.037 0.000 2.082 229 M HA -0.171 4.315 4.480 0.011 0.000 0.258 229 M C 2.365 178.657 176.300 -0.014 0.000 1.069 229 M CA 1.922 57.206 55.300 -0.028 0.000 1.102 229 M CB -0.736 31.883 32.600 0.032 0.000 1.336 229 M HN 0.408 nan 8.290 nan 0.000 0.404 230 Y N 1.086 121.363 120.300 -0.038 0.000 2.070 230 Y HA -0.311 4.245 4.550 0.011 0.000 0.280 230 Y C 2.031 177.870 175.900 -0.103 0.000 1.148 230 Y CA 1.933 59.994 58.100 -0.064 0.000 1.125 230 Y CB -0.621 37.814 38.460 -0.041 0.000 0.975 230 Y HN 0.210 nan 8.280 nan 0.000 0.492 231 L N 0.487 121.582 121.223 -0.214 0.000 2.129 231 L HA -0.252 4.095 4.340 0.011 0.000 0.212 231 L C 2.247 178.957 176.870 -0.268 0.000 1.087 231 L CA 1.671 56.333 54.840 -0.296 0.000 0.757 231 L CB -1.144 40.887 42.059 -0.048 0.000 0.896 231 L HN 0.435 nan 8.230 nan 0.000 0.434 232 L N -1.700 119.381 121.223 -0.235 0.000 2.341 232 L HA 0.015 4.362 4.340 0.011 0.000 0.214 232 L C 1.484 178.168 176.870 -0.310 0.000 1.115 232 L CA 0.155 54.822 54.840 -0.287 0.000 0.820 232 L CB -0.406 41.356 42.059 -0.495 0.000 0.944 232 L HN 0.285 nan 8.230 nan 0.000 0.452 233 S N -1.168 114.357 115.700 -0.291 0.000 2.686 233 S HA 0.112 4.588 4.470 0.011 0.000 0.270 233 S C 1.310 175.773 174.600 -0.229 0.000 1.194 233 S CA -0.088 57.983 58.200 -0.215 0.000 0.990 233 S CB 1.354 64.475 63.200 -0.133 0.000 1.029 233 S HN 0.208 nan 8.310 nan 0.000 0.560 234 S N -0.021 115.581 115.700 -0.165 0.000 2.515 234 S HA -0.025 4.451 4.470 0.011 0.000 0.231 234 S C 1.558 176.020 174.600 -0.231 0.000 0.987 234 S CA 0.222 58.327 58.200 -0.158 0.000 0.936 234 S CB -0.729 62.418 63.200 -0.088 0.000 0.766 234 S HN 0.512 nan 8.310 nan 0.000 0.528 235 L N 2.708 123.732 121.223 -0.331 0.000 2.187 235 L HA 0.016 4.363 4.340 0.011 0.000 0.213 235 L C 2.287 178.964 176.870 -0.322 0.000 1.100 235 L CA 1.707 56.342 54.840 -0.341 0.000 0.765 235 L CB -0.829 41.020 42.059 -0.349 0.000 0.904 235 L HN 0.648 nan 8.230 nan 0.000 0.437 236 S N -2.996 112.388 115.700 -0.526 0.000 2.601 236 S HA 0.068 4.545 4.470 0.011 0.000 0.244 236 S C 1.642 176.068 174.600 -0.289 0.000 1.001 236 S CA 0.138 58.008 58.200 -0.550 0.000 0.984 236 S CB -0.290 62.279 63.200 -1.051 0.000 0.842 236 S HN 0.380 nan 8.310 nan 0.000 0.474 237 S N 0.944 116.522 115.700 -0.203 0.000 2.462 237 S HA -0.029 4.448 4.470 0.011 0.000 0.243 237 S C 1.638 176.186 174.600 -0.086 0.000 1.003 237 S CA 1.052 59.179 58.200 -0.122 0.000 0.970 237 S CB -0.883 62.263 63.200 -0.091 0.000 0.762 237 S HN 0.684 nan 8.310 nan 0.000 0.510 238 G N 0.225 108.973 108.800 -0.087 0.000 3.088 238 G HA2 0.419 4.386 3.960 0.011 0.000 0.217 238 G HA3 0.419 4.386 3.960 0.011 0.000 0.217 238 G C -0.031 174.836 174.900 -0.055 0.000 1.159 238 G CA -0.147 44.920 45.100 -0.055 0.000 0.760 238 G HN 0.429 nan 8.290 nan 0.000 0.550 239 V N 0.687 120.550 119.914 -0.085 0.000 2.370 239 V HA 0.709 4.835 4.120 0.011 0.000 0.283 239 V C -0.225 175.825 176.094 -0.075 0.000 1.023 239 V CA -0.504 61.749 62.300 -0.079 0.000 0.857 239 V CB 1.301 33.057 31.823 -0.112 0.000 0.985 239 V HN 0.126 nan 8.190 nan 0.000 0.443 240 S N 2.733 118.402 115.700 -0.051 0.000 2.547 240 S HA 0.650 5.126 4.470 0.011 0.000 0.270 240 S C 0.496 175.075 174.600 -0.037 0.000 1.150 240 S CA 0.425 58.599 58.200 -0.043 0.000 0.850 240 S CB 1.662 64.839 63.200 -0.037 0.000 1.118 240 S HN 1.970 nan 8.310 nan 0.000 0.461 241 G N 1.953 110.733 108.800 -0.033 0.000 2.168 241 G HA2 -0.227 3.740 3.960 0.011 0.000 0.257 241 G HA3 -0.227 3.740 3.960 0.011 0.000 0.257 241 G C -0.186 174.698 174.900 -0.027 0.000 0.997 241 G CA 0.966 46.046 45.100 -0.035 0.000 0.708 241 G HN 0.864 nan 8.290 nan 0.000 0.520 242 E N -0.397 119.790 120.200 -0.021 0.000 2.242 242 E HA 0.597 4.953 4.350 0.011 0.000 0.275 242 E C -0.014 176.578 176.600 -0.014 0.000 1.002 242 E CA -0.756 55.637 56.400 -0.011 0.000 0.841 242 E CB 1.619 31.317 29.700 -0.004 0.000 1.109 242 E HN 0.265 nan 8.360 nan 0.000 0.394 243 V N 4.689 124.581 119.914 -0.037 0.000 2.294 243 V HA 0.170 4.296 4.120 0.011 0.000 0.272 243 V C -0.623 175.381 176.094 -0.150 0.000 1.027 243 V CA -0.704 61.518 62.300 -0.129 0.000 0.823 243 V CB 0.311 32.010 31.823 -0.208 0.000 1.030 243 V HN 0.671 nan 8.190 nan 0.000 0.457 244 H N 4.879 123.833 119.070 -0.193 0.000 2.668 244 H HA 0.463 5.026 4.556 0.011 0.000 0.303 244 H C -0.878 174.336 175.328 -0.189 0.000 1.074 244 H CA -0.935 55.042 56.048 -0.118 0.000 1.406 244 H CB 0.503 30.269 29.762 0.007 0.000 1.442 244 H HN 0.420 nan 8.280 nan 0.000 0.482 245 F N 4.641 124.392 119.950 -0.332 0.000 2.424 245 F HA 0.264 4.797 4.527 0.010 0.000 0.356 245 F C -0.003 175.581 175.800 -0.360 0.000 1.110 245 F CA -0.394 57.408 58.000 -0.329 0.000 1.161 245 F CB 1.051 39.737 39.000 -0.525 0.000 1.115 245 F HN 0.318 nan 8.300 nan 0.000 0.507 246 V N 3.820 123.747 119.914 0.022 0.000 2.383 246 V HA 0.223 4.350 4.120 0.011 0.000 0.261 246 V C -0.683 175.496 176.094 0.142 0.000 0.987 246 V CA -0.599 61.711 62.300 0.016 0.000 0.853 246 V CB 0.550 32.367 31.823 -0.010 0.000 1.095 246 V HN 0.755 nan 8.190 nan 0.000 0.461 247 D N 2.229 122.752 120.400 0.204 0.000 2.760 247 D HA 0.296 4.943 4.640 0.011 0.000 0.314 247 D C 0.816 177.222 176.300 0.177 0.000 1.464 247 D CA 0.088 54.223 54.000 0.224 0.000 0.797 247 D CB 0.741 41.744 40.800 0.339 0.000 1.149 247 D HN 0.635 nan 8.370 nan 0.000 0.455 248 A N 0.086 122.980 122.820 0.123 0.000 2.826 248 A HA 0.051 4.377 4.320 0.011 0.000 0.274 248 A C 1.789 179.410 177.584 0.062 0.000 1.443 248 A CA 1.426 53.512 52.037 0.081 0.000 0.833 248 A CB -2.186 16.855 19.000 0.068 0.000 1.023 248 A HN 1.654 nan 8.150 nan 0.000 0.600 249 G N -3.165 105.681 108.800 0.077 0.000 2.168 249 G HA2 -0.410 3.557 3.960 0.011 0.000 0.263 249 G HA3 -0.410 3.557 3.960 0.011 0.000 0.263 249 G C 0.739 175.488 174.900 -0.251 0.000 0.977 249 G CA 1.476 46.517 45.100 -0.099 0.000 0.659 249 G HN 2.007 nan 8.290 nan 0.000 0.533 250 Y N 1.717 121.929 120.300 -0.147 0.000 2.151 250 Y HA -0.311 4.245 4.550 0.011 0.000 0.284 250 Y C 2.861 178.603 175.900 -0.263 0.000 1.166 250 Y CA 2.649 60.655 58.100 -0.158 0.000 1.163 250 Y CB -0.194 38.240 38.460 -0.043 0.000 0.974 250 Y HN 0.709 nan 8.280 nan 0.000 0.511 251 H N -0.762 118.101 119.070 -0.345 0.000 2.492 251 H HA -0.132 4.431 4.556 0.011 0.000 0.296 251 H C 1.964 177.004 175.328 -0.479 0.000 1.095 251 H CA 1.774 57.477 56.048 -0.575 0.000 1.281 251 H CB -1.444 27.590 29.762 -1.214 0.000 1.374 251 H HN 0.441 nan 8.280 nan 0.000 0.545 252 V N -1.746 117.630 119.914 -0.896 0.000 3.217 252 V HA 0.057 4.183 4.120 0.011 0.000 0.264 252 V C 1.129 176.992 176.094 -0.385 0.000 1.135 252 V CA 0.002 61.977 62.300 -0.542 0.000 1.142 252 V CB -0.531 30.999 31.823 -0.489 0.000 0.754 252 V HN 0.031 nan 8.190 nan 0.000 0.484 253 M N 2.264 121.576 119.600 -0.480 0.000 2.227 253 M HA 0.329 4.816 4.480 0.011 0.000 0.349 253 M C 1.291 177.433 176.300 -0.262 0.000 1.443 253 M CA 0.498 55.569 55.300 -0.382 0.000 1.110 253 M CB 0.203 32.493 32.600 -0.517 0.000 1.773 253 M HN 0.313 nan 8.290 nan 0.000 0.463 254 G N 4.262 112.968 108.800 -0.157 0.000 3.088 254 G HA2 0.380 4.347 3.960 0.011 0.000 0.217 254 G HA3 0.380 4.347 3.960 0.011 0.000 0.217 254 G C 0.397 175.273 174.900 -0.039 0.000 1.159 254 G CA -0.013 45.034 45.100 -0.089 0.000 0.760 254 G HN 0.714 nan 8.290 nan 0.000 0.550 255 M N -2.910 116.669 119.600 -0.035 0.000 3.231 255 M HA 0.516 5.002 4.480 0.011 0.000 0.282 255 M C -0.228 176.094 176.300 0.035 0.000 1.126 255 M CA -0.930 54.394 55.300 0.040 0.000 0.820 255 M CB 0.480 33.095 32.600 0.025 0.000 1.624 255 M HN -0.024 nan 8.290 nan 0.000 0.535 256 G N 0.901 109.763 108.800 0.104 0.000 2.491 256 G HA2 0.537 4.503 3.960 0.011 0.000 0.242 256 G HA3 0.537 4.503 3.960 0.011 0.000 0.242 256 G C 0.023 174.887 174.900 -0.060 0.000 1.266 256 G CA 0.002 45.100 45.100 -0.004 0.000 0.844 256 G HN 0.975 nan 8.290 nan 0.000 0.571 257 A N 0.454 123.196 122.820 -0.130 0.000 2.406 257 A HA 0.526 4.853 4.320 0.011 0.000 0.243 257 A C 1.268 178.833 177.584 -0.032 0.000 1.082 257 A CA 0.478 52.465 52.037 -0.083 0.000 0.786 257 A CB 0.975 19.918 19.000 -0.096 0.000 1.029 257 A HN 1.971 nan 8.150 nan 0.000 0.495 258 V N -2.175 117.726 119.914 -0.023 0.000 3.093 258 V HA 0.145 4.272 4.120 0.011 0.000 0.251 258 V C 1.455 177.544 176.094 -0.009 0.000 1.719 258 V CA 1.278 63.573 62.300 -0.009 0.000 1.026 258 V CB -0.880 30.941 31.823 -0.003 0.000 0.926 258 V HN 0.869 nan 8.190 nan 0.000 0.396 259 E N 2.232 122.422 120.200 -0.015 0.000 2.335 259 E HA -0.392 3.965 4.350 0.011 0.000 0.236 259 E C 1.817 178.415 176.600 -0.004 0.000 1.103 259 E CA 2.871 59.263 56.400 -0.014 0.000 1.010 259 E CB -0.442 29.245 29.700 -0.022 0.000 0.859 259 E HN 0.803 nan 8.360 nan 0.000 0.473 260 E N 0.550 120.753 120.200 0.006 0.000 2.012 260 E HA -0.112 4.244 4.350 0.011 0.000 0.197 260 E C 0.017 176.624 176.600 0.011 0.000 1.007 260 E CA 1.603 58.013 56.400 0.015 0.000 0.816 260 E CB -0.209 29.515 29.700 0.040 0.000 0.762 260 E HN 0.161 nan 8.360 nan 0.000 0.451 261 K N 1.147 121.552 120.400 0.010 0.000 2.276 261 K HA 0.186 4.513 4.320 0.011 0.000 0.285 261 K C -0.109 176.489 176.600 -0.003 0.000 1.062 261 K CA 0.205 56.493 56.287 0.002 0.000 0.918 261 K CB 1.138 33.634 32.500 -0.007 0.000 1.055 261 K HN 0.007 nan 8.250 nan 0.000 0.477 262 D N 1.753 122.151 120.400 -0.002 0.000 2.503 262 D HA 0.051 4.698 4.640 0.011 0.000 0.218 262 D C 0.138 176.436 176.300 -0.002 0.000 1.183 262 D CA 0.164 54.163 54.000 -0.003 0.000 0.827 262 D CB 0.552 41.350 40.800 -0.003 0.000 1.034 262 D HN 0.391 nan 8.370 nan 0.000 0.510 263 N N 1.661 120.360 118.700 -0.002 0.000 2.027 263 N HA -0.232 4.514 4.740 0.011 0.000 0.200 263 N C 1.644 177.153 175.510 -0.002 0.000 1.042 263 N CA 1.570 54.619 53.050 -0.002 0.000 0.871 263 N CB -0.005 38.480 38.487 -0.003 0.000 1.063 263 N HN 0.057 nan 8.380 nan 0.000 0.438 264 K N -0.369 120.029 120.400 -0.002 0.000 2.438 264 K HA 0.521 4.847 4.320 0.011 0.000 0.206 264 K C -1.025 175.575 176.600 0.000 0.000 1.081 264 K CA 0.369 56.656 56.287 -0.001 0.000 1.053 264 K CB 0.620 33.120 32.500 -0.000 0.000 0.908 264 K HN 0.243 nan 8.250 nan 0.000 0.556 265 A N 0.284 123.103 122.820 -0.002 0.000 2.109 265 A HA -0.070 4.256 4.320 0.011 0.000 0.556 265 A C -0.386 177.198 177.584 -0.000 0.000 0.434 265 A CA 1.003 53.039 52.037 -0.002 0.000 0.334 265 A CB -1.918 17.082 19.000 -0.000 0.000 3.228 265 A HN 0.252 nan 8.150 nan 0.000 0.445 266 T N 3.621 118.172 114.554 -0.006 0.000 2.893 266 T HA 0.607 4.963 4.350 0.011 0.000 0.291 266 T C 0.070 174.769 174.700 -0.002 0.000 1.028 266 T CA -0.754 61.343 62.100 -0.004 0.000 0.995 266 T CB 1.029 69.884 68.868 -0.022 0.000 1.051 266 T HN 0.818 nan 8.240 nan 0.000 0.470 267 L N 3.202 124.441 121.223 0.028 0.000 2.513 267 L HA 0.074 4.420 4.340 0.011 0.000 0.272 267 L C 1.400 178.285 176.870 0.025 0.000 1.187 267 L CA 0.113 54.989 54.840 0.059 0.000 0.895 267 L CB -0.212 41.933 42.059 0.144 0.000 1.147 267 L HN 0.576 nan 8.230 nan 0.000 0.483 268 L N 4.036 125.263 121.223 0.008 0.000 2.189 268 L HA -0.251 4.095 4.340 0.011 0.000 0.214 268 L C 1.803 178.662 176.870 -0.018 0.000 1.097 268 L CA 1.556 56.367 54.840 -0.049 0.000 0.764 268 L CB -0.896 41.191 42.059 0.046 0.000 0.900 268 L HN 0.767 nan 8.230 nan 0.000 0.436 269 W N 0.317 121.557 121.300 -0.100 0.000 2.436 269 W HA -0.167 4.499 4.660 0.010 0.000 0.284 269 W C 1.393 177.899 176.519 -0.021 0.000 1.225 269 W CA 0.994 58.319 57.345 -0.033 0.000 1.271 269 W CB 0.126 29.629 29.460 0.073 0.000 1.114 269 W HN 0.209 nan 8.180 nan 0.000 0.559 270 D N 0.763 121.189 120.400 0.043 0.000 2.348 270 D HA -0.049 4.597 4.640 0.011 0.000 0.216 270 D C 2.154 178.345 176.300 -0.182 0.000 0.970 270 D CA 0.981 54.942 54.000 -0.066 0.000 0.889 270 D CB -0.125 40.690 40.800 0.025 0.000 0.912 270 D HN 0.296 nan 8.370 nan 0.000 0.524 271 L N -0.476 120.573 121.223 -0.290 0.000 2.269 271 L HA 0.063 4.410 4.340 0.011 0.000 0.200 271 L C 0.645 177.264 176.870 -0.419 0.000 1.069 271 L CA 0.513 55.101 54.840 -0.419 0.000 0.804 271 L CB 0.058 41.724 42.059 -0.655 0.000 0.987 271 L HN 0.014 nan 8.230 nan 0.000 0.468 272 H N -0.050 118.935 119.070 -0.141 0.000 2.616 272 H HA 0.289 4.851 4.556 0.011 0.000 0.353 272 H C -0.164 174.965 175.328 -0.333 0.000 1.170 272 H CA -1.240 54.707 56.048 -0.168 0.000 1.212 272 H CB 1.051 30.757 29.762 -0.094 0.000 1.653 272 H HN -0.095 nan 8.280 nan 0.000 0.537 273 K N 1.180 121.476 120.400 -0.172 0.000 3.356 273 K HA -0.233 4.093 4.320 0.011 0.000 0.270 273 K C -0.383 175.755 176.600 -0.770 0.000 0.901 273 K CA 1.082 57.150 56.287 -0.366 0.000 0.688 273 K CB -0.731 31.593 32.500 -0.293 0.000 1.460 273 K HN 0.636 nan 8.250 nan 0.000 0.458 274 E N 0.350 120.243 120.200 -0.512 0.000 3.703 274 E HA 0.040 4.397 4.350 0.011 0.000 0.328 274 E C -1.506 174.918 176.600 -0.292 0.000 1.142 274 E CA -0.166 55.937 56.400 -0.496 0.000 0.894 274 E CB 0.684 29.809 29.700 -0.959 0.000 1.117 274 E HN 0.346 nan 8.360 nan 0.000 0.528 275 Q N 0.000 119.696 119.800 -0.173 0.000 2.315 275 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 275 Q CA 0.000 55.737 55.803 -0.110 0.000 1.022 275 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481