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 2zak_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARKEGA TVXXXXXXXX XXXXXXGAVG AVALDLDGNL AAATSTGGMT DATA SEQUENCE NKLPGRVGDS PLVGAGCYAN NASVAVSCTG TGEVFIRALA AYDIAALMDY DATA SEQUENCE GGLSLAEACE RVVMEKLPAL GGSGGLIAID HEGNVALPFN TEGMYRAWGY DATA SEQUENCE AGDTPTTGIY RE 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.933 174.900 0.055 0.000 0.946 2 G CA 0.000 45.155 45.100 0.091 0.000 0.502 3 K N 0.340 120.862 120.400 0.203 0.000 2.868 3 K HA 0.643 4.963 4.320 0.000 0.000 0.197 3 K C 1.107 177.870 176.600 0.273 0.000 1.543 3 K CA 1.162 57.579 56.287 0.218 0.000 1.212 3 K CB -0.076 32.486 32.500 0.103 0.000 1.840 3 K HN 0.532 nan 8.250 nan 0.000 0.571 4 A N 2.051 124.978 122.820 0.178 0.000 2.565 4 A HA 0.410 4.731 4.320 0.000 0.000 0.237 4 A C -0.200 177.452 177.584 0.115 0.000 1.053 4 A CA 0.655 52.764 52.037 0.119 0.000 0.755 4 A CB 0.127 19.177 19.000 0.083 0.000 0.980 4 A HN 0.387 nan 8.150 nan 0.000 0.506 5 V N 3.598 123.507 119.914 -0.008 0.000 3.167 5 V HA 0.645 4.765 4.120 0.000 0.000 0.293 5 V C -1.295 174.741 176.094 -0.097 0.000 1.379 5 V CA -0.566 61.638 62.300 -0.159 0.000 1.019 5 V CB 1.973 33.463 31.823 -0.555 0.000 1.115 5 V HN 1.125 nan 8.190 nan 0.000 0.442 6 I N 4.672 125.196 120.570 -0.075 0.000 2.608 6 I HA 0.936 5.106 4.170 0.000 0.000 0.295 6 I C -0.383 175.748 176.117 0.022 0.000 1.049 6 I CA -0.292 60.992 61.300 -0.027 0.000 1.063 6 I CB 1.899 39.890 38.000 -0.015 0.000 1.248 6 I HN 1.007 nan 8.210 nan 0.000 0.424 7 A N 7.772 130.610 122.820 0.029 0.000 2.380 7 A HA 0.879 5.199 4.320 0.000 0.000 0.315 7 A C -0.926 176.684 177.584 0.044 0.000 1.101 7 A CA -0.663 51.428 52.037 0.090 0.000 0.771 7 A CB 1.403 20.450 19.000 0.079 0.000 1.287 7 A HN 0.783 nan 8.150 nan 0.000 0.436 8 I N -1.074 119.523 120.570 0.046 0.000 2.934 8 I HA 0.897 5.067 4.170 0.000 0.000 0.306 8 I C -0.741 175.381 176.117 0.008 0.000 1.110 8 I CA -0.996 60.279 61.300 -0.041 0.000 1.019 8 I CB 2.453 40.385 38.000 -0.114 0.000 1.227 8 I HN 0.947 nan 8.210 nan 0.000 0.434 9 H N 0.809 119.822 119.070 -0.095 0.000 2.961 9 H HA 0.757 5.314 4.556 0.000 0.000 0.371 9 H C -0.514 174.688 175.328 -0.210 0.000 1.190 9 H CA -0.881 55.104 56.048 -0.106 0.000 1.138 9 H CB 1.877 31.605 29.762 -0.056 0.000 1.816 9 H HN 0.818 nan 8.280 nan 0.000 0.551 10 G N 0.340 109.119 108.800 -0.034 0.000 3.899 10 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 10 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 10 G C 0.174 175.282 174.900 0.347 0.000 1.054 10 G CA -0.136 44.880 45.100 -0.141 0.000 0.846 10 G HN 1.248 nan 8.290 nan 0.000 0.525 11 G N -1.125 107.917 108.800 0.403 0.000 2.650 11 G HA2 0.474 4.434 3.960 0.000 0.000 0.686 11 G HA3 0.474 4.434 3.960 0.000 0.000 0.686 11 G C -0.304 174.622 174.900 0.043 0.000 1.205 11 G CA -0.358 44.875 45.100 0.221 0.000 0.781 11 G HN 1.331 nan 8.290 nan 0.000 0.648 12 A N -0.092 122.683 122.820 -0.075 0.000 2.350 12 A HA 1.280 5.600 4.320 0.000 0.000 0.318 12 A C 0.798 178.327 177.584 -0.092 0.000 1.132 12 A CA 0.515 52.458 52.037 -0.156 0.000 0.811 12 A CB 1.703 20.635 19.000 -0.113 0.000 1.313 12 A HN 2.941 nan 8.150 nan 0.000 0.454 13 G N -1.882 106.861 108.800 -0.095 0.000 2.343 13 G HA2 0.557 4.517 3.960 0.000 0.000 0.289 13 G HA3 0.557 4.517 3.960 0.000 0.000 0.289 13 G C 0.153 175.033 174.900 -0.033 0.000 1.295 13 G CA -0.022 45.055 45.100 -0.038 0.000 0.869 13 G HN 1.795 nan 8.290 nan 0.000 0.522 14 A N 0.119 122.938 122.820 -0.002 0.000 2.236 14 A HA 0.398 4.718 4.320 0.000 0.000 0.214 14 A C 1.374 178.964 177.584 0.010 0.000 1.287 14 A CA 0.453 52.499 52.037 0.016 0.000 0.909 14 A CB -1.404 17.611 19.000 0.025 0.000 0.839 14 A HN 1.440 nan 8.150 nan 0.000 0.486 15 I N 0.508 121.053 120.570 -0.041 0.000 2.907 15 I HA 0.075 4.245 4.170 0.000 0.000 0.285 15 I C 0.030 176.201 176.117 0.091 0.000 1.189 15 I CA 0.312 61.585 61.300 -0.045 0.000 1.376 15 I CB -0.498 37.340 38.000 -0.271 0.000 1.420 15 I HN 0.261 nan 8.210 nan 0.000 0.544 16 S N 4.966 120.721 115.700 0.092 0.000 2.422 16 S HA 0.356 4.826 4.470 0.000 0.000 0.298 16 S C 0.811 175.449 174.600 0.063 0.000 1.118 16 S CA -0.967 57.278 58.200 0.074 0.000 1.083 16 S CB 2.146 65.366 63.200 0.033 0.000 0.971 16 S HN 0.817 nan 8.310 nan 0.000 0.478 17 R N 3.554 124.006 120.500 -0.079 0.000 2.127 17 R HA -0.077 4.263 4.340 0.000 0.000 0.238 17 R C 1.975 178.203 176.300 -0.119 0.000 1.134 17 R CA 1.935 57.854 56.100 -0.302 0.000 0.975 17 R CB -1.110 28.698 30.300 -0.819 0.000 0.865 17 R HN 0.834 nan 8.270 nan 0.000 0.447 18 A N -0.154 122.619 122.820 -0.078 0.000 2.070 18 A HA -0.113 4.207 4.320 0.000 0.000 0.220 18 A C 1.707 179.289 177.584 -0.004 0.000 1.159 18 A CA 1.384 53.397 52.037 -0.039 0.000 0.656 18 A CB -0.221 18.761 19.000 -0.030 0.000 0.800 18 A HN 0.549 nan 8.150 nan 0.000 0.453 19 Q N -1.316 118.494 119.800 0.017 0.000 2.247 19 Q HA 0.267 4.607 4.340 0.000 0.000 0.211 19 Q C -0.380 175.654 176.000 0.057 0.000 0.861 19 Q CA -0.171 55.653 55.803 0.035 0.000 0.949 19 Q CB 0.411 29.172 28.738 0.038 0.000 1.115 19 Q HN 0.510 nan 8.270 nan 0.000 0.507 20 M N 0.288 119.931 119.600 0.071 0.000 2.644 20 M HA 0.324 4.805 4.480 0.000 0.000 0.316 20 M C 0.327 176.679 176.300 0.086 0.000 1.200 20 M CA -0.386 54.976 55.300 0.102 0.000 0.944 20 M CB 1.744 34.441 32.600 0.161 0.000 1.691 20 M HN -0.061 nan 8.290 nan 0.000 0.471 21 S N 0.676 116.432 115.700 0.092 0.000 2.730 21 S HA 0.411 4.881 4.470 0.000 0.000 0.284 21 S C 0.695 175.355 174.600 0.099 0.000 1.153 21 S CA -0.743 57.504 58.200 0.079 0.000 0.995 21 S CB 1.182 64.421 63.200 0.065 0.000 1.058 21 S HN 0.663 nan 8.310 nan 0.000 0.552 22 L N 0.783 122.055 121.223 0.083 0.000 2.027 22 L HA -0.002 4.338 4.340 0.000 0.000 0.206 22 L C 2.625 179.549 176.870 0.090 0.000 1.074 22 L CA 1.848 56.742 54.840 0.091 0.000 0.745 22 L CB -1.297 40.804 42.059 0.070 0.000 0.898 22 L HN 0.729 nan 8.230 nan 0.000 0.433 23 Q N -0.428 119.414 119.800 0.070 0.000 2.181 23 Q HA -0.256 4.084 4.340 0.000 0.000 0.205 23 Q C 2.241 178.285 176.000 0.073 0.000 0.980 23 Q CA 1.788 57.626 55.803 0.059 0.000 0.862 23 Q CB -0.298 28.464 28.738 0.040 0.000 0.905 23 Q HN 0.675 nan 8.270 nan 0.000 0.429 24 Q N 0.272 120.133 119.800 0.100 0.000 2.079 24 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 24 Q C 1.957 178.108 176.000 0.251 0.000 0.974 24 Q CA 1.152 57.044 55.803 0.148 0.000 0.840 24 Q CB 0.052 28.887 28.738 0.161 0.000 0.898 24 Q HN 0.451 nan 8.270 nan 0.000 0.430 25 E N 0.461 120.800 120.200 0.231 0.000 2.085 25 E HA -0.195 4.155 4.350 0.000 0.000 0.194 25 E C 1.967 178.705 176.600 0.230 0.000 0.994 25 E CA 0.940 57.495 56.400 0.258 0.000 0.801 25 E CB -0.118 29.707 29.700 0.209 0.000 0.743 25 E HN 0.309 nan 8.360 nan 0.000 0.453 26 L N 0.697 122.008 121.223 0.146 0.000 2.079 26 L HA -0.206 4.134 4.340 0.000 0.000 0.210 26 L C 2.467 179.374 176.870 0.061 0.000 1.081 26 L CA 0.783 55.680 54.840 0.095 0.000 0.752 26 L CB -0.400 41.696 42.059 0.062 0.000 0.896 26 L HN 0.086 nan 8.230 nan 0.000 0.433 27 R N -0.403 120.113 120.500 0.027 0.000 2.091 27 R HA -0.174 4.166 4.340 0.000 0.000 0.238 27 R C 2.114 178.311 176.300 -0.171 0.000 1.136 27 R CA 1.585 57.619 56.100 -0.111 0.000 0.959 27 R CB -1.061 29.107 30.300 -0.220 0.000 0.856 27 R HN 0.391 nan 8.270 nan 0.000 0.437 28 Y N 0.403 120.674 120.300 -0.048 0.000 2.220 28 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 28 Y C 2.413 178.354 175.900 0.069 0.000 1.129 28 Y CA 0.613 58.690 58.100 -0.038 0.000 1.161 28 Y CB -0.261 38.166 38.460 -0.055 0.000 0.997 28 Y HN -0.117 nan 8.280 nan 0.000 0.522 29 I N 0.435 121.133 120.570 0.213 0.000 2.226 29 I HA -0.255 3.915 4.170 0.000 0.000 0.245 29 I C 1.951 178.119 176.117 0.085 0.000 1.100 29 I CA 1.658 63.041 61.300 0.138 0.000 1.374 29 I CB -1.069 36.995 38.000 0.106 0.000 1.057 29 I HN 0.373 nan 8.210 nan 0.000 0.413 30 E N 0.773 121.007 120.200 0.056 0.000 2.072 30 E HA -0.119 4.232 4.350 0.000 0.000 0.190 30 E C 2.367 178.983 176.600 0.027 0.000 0.982 30 E CA 1.212 57.627 56.400 0.025 0.000 0.803 30 E CB -0.113 29.589 29.700 0.003 0.000 0.755 30 E HN 0.464 nan 8.360 nan 0.000 0.453 31 A N 1.211 124.054 122.820 0.039 0.000 1.877 31 A HA -0.180 4.140 4.320 0.000 0.000 0.216 31 A C 2.195 179.838 177.584 0.098 0.000 1.186 31 A CA 1.137 53.221 52.037 0.078 0.000 0.620 31 A CB -0.744 18.331 19.000 0.125 0.000 0.822 31 A HN 0.138 nan 8.150 nan 0.000 0.443 32 L N -0.771 120.525 121.223 0.122 0.000 2.042 32 L HA -0.188 4.152 4.340 0.000 0.000 0.210 32 L C 2.936 179.811 176.870 0.007 0.000 1.076 32 L CA 1.634 56.502 54.840 0.047 0.000 0.749 32 L CB -0.448 41.658 42.059 0.078 0.000 0.893 32 L HN 0.492 nan 8.230 nan 0.000 0.432 33 S N -0.579 115.129 115.700 0.014 0.000 2.368 33 S HA -0.132 4.338 4.470 0.000 0.000 0.224 33 S C 2.117 176.709 174.600 -0.014 0.000 1.029 33 S CA 1.130 59.324 58.200 -0.010 0.000 0.988 33 S CB -0.091 63.105 63.200 -0.007 0.000 0.838 33 S HN 0.436 nan 8.310 nan 0.000 0.462 34 A N 1.015 123.833 122.820 -0.003 0.000 1.972 34 A HA 0.034 4.354 4.320 0.000 0.000 0.219 34 A C 2.031 179.607 177.584 -0.013 0.000 1.169 34 A CA 1.359 53.392 52.037 -0.007 0.000 0.635 34 A CB -0.588 18.411 19.000 -0.002 0.000 0.810 34 A HN 0.635 nan 8.150 nan 0.000 0.446 35 I N -1.555 119.005 120.570 -0.016 0.000 2.339 35 I HA -0.107 4.063 4.170 0.000 0.000 0.245 35 I C 2.355 178.450 176.117 -0.036 0.000 1.096 35 I CA 0.802 62.084 61.300 -0.030 0.000 1.408 35 I CB -0.343 37.628 38.000 -0.047 0.000 1.092 35 I HN 0.199 nan 8.210 nan 0.000 0.423 36 V N 1.332 121.223 119.914 -0.039 0.000 2.332 36 V HA -0.286 3.834 4.120 0.000 0.000 0.248 36 V C 2.372 178.447 176.094 -0.031 0.000 1.055 36 V CA 2.145 64.424 62.300 -0.036 0.000 1.038 36 V CB -0.368 31.432 31.823 -0.039 0.000 0.651 36 V HN 0.421 nan 8.190 nan 0.000 0.450 37 E N -0.625 119.556 120.200 -0.031 0.000 2.077 37 E HA -0.205 4.145 4.350 0.000 0.000 0.193 37 E C 2.184 178.774 176.600 -0.017 0.000 0.989 37 E CA 1.823 58.209 56.400 -0.024 0.000 0.800 37 E CB -0.371 29.315 29.700 -0.023 0.000 0.746 37 E HN 0.631 nan 8.360 nan 0.000 0.452 38 T N 0.330 114.874 114.554 -0.017 0.000 2.699 38 T HA -0.166 4.184 4.350 0.000 0.000 0.268 38 T C 1.869 176.561 174.700 -0.014 0.000 1.036 38 T CA 1.352 63.443 62.100 -0.015 0.000 1.147 38 T CB -0.540 68.318 68.868 -0.016 0.000 0.862 38 T HN 0.387 nan 8.240 nan 0.000 0.446 39 G N 0.500 109.289 108.800 -0.018 0.000 2.402 39 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 39 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 39 G C 1.504 176.399 174.900 -0.008 0.000 1.162 39 G CA 0.534 45.624 45.100 -0.016 0.000 0.777 39 G HN 0.457 nan 8.290 nan 0.000 0.539 40 Q N -0.096 119.699 119.800 -0.008 0.000 2.030 40 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 40 Q C 2.507 178.511 176.000 0.006 0.000 0.986 40 Q CA 1.784 57.588 55.803 0.002 0.000 0.843 40 Q CB -0.183 28.554 28.738 -0.001 0.000 0.904 40 Q HN 0.511 nan 8.270 nan 0.000 0.420 41 K N 0.342 120.742 120.400 0.001 0.000 2.063 41 K HA -0.182 4.138 4.320 0.000 0.000 0.208 41 K C 2.029 178.631 176.600 0.004 0.000 1.048 41 K CA 1.524 57.812 56.287 0.002 0.000 0.928 41 K CB -0.020 32.479 32.500 -0.002 0.000 0.713 41 K HN 0.146 nan 8.250 nan 0.000 0.442 42 M N 0.534 120.135 119.600 0.001 0.000 2.086 42 M HA -0.174 4.306 4.480 0.000 0.000 0.261 42 M C 2.166 178.469 176.300 0.005 0.000 1.067 42 M CA 1.509 56.810 55.300 0.001 0.000 1.116 42 M CB -0.332 32.267 32.600 -0.003 0.000 1.348 42 M HN 0.160 nan 8.290 nan 0.000 0.407 43 L N 0.053 121.281 121.223 0.007 0.000 1.990 43 L HA -0.272 4.068 4.340 0.000 0.000 0.213 43 L C 2.331 179.213 176.870 0.021 0.000 1.072 43 L CA 1.674 56.523 54.840 0.015 0.000 0.755 43 L CB -0.737 41.334 42.059 0.018 0.000 0.889 43 L HN 0.343 nan 8.230 nan 0.000 0.432 44 E N -0.154 120.060 120.200 0.023 0.000 2.118 44 E HA -0.213 4.137 4.350 0.000 0.000 0.195 44 E C 1.999 178.609 176.600 0.017 0.000 0.992 44 E CA 1.176 57.590 56.400 0.024 0.000 0.804 44 E CB -0.215 29.498 29.700 0.023 0.000 0.741 44 E HN 0.513 nan 8.360 nan 0.000 0.458 45 A N 0.103 122.931 122.820 0.013 0.000 2.235 45 A HA 0.222 4.542 4.320 0.000 0.000 0.208 45 A C 1.708 179.298 177.584 0.010 0.000 1.172 45 A CA 0.809 52.851 52.037 0.010 0.000 0.786 45 A CB -0.504 18.500 19.000 0.006 0.000 0.804 45 A HN 0.344 nan 8.150 nan 0.000 0.479 46 G N -0.630 108.177 108.800 0.012 0.000 2.143 46 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 46 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 46 G C -0.167 174.738 174.900 0.009 0.000 0.981 46 G CA 0.208 45.315 45.100 0.012 0.000 0.665 46 G HN 0.506 nan 8.290 nan 0.000 0.528 47 E N 1.125 121.329 120.200 0.007 0.000 2.418 47 E HA 0.363 4.713 4.350 0.000 0.000 0.261 47 E C 1.200 177.802 176.600 0.004 0.000 1.070 47 E CA 0.535 56.937 56.400 0.004 0.000 0.931 47 E CB 0.871 30.572 29.700 0.002 0.000 0.954 47 E HN 0.775 nan 8.360 nan 0.000 0.439 48 S N 0.423 116.124 115.700 0.002 0.000 2.572 48 S HA 0.199 4.669 4.470 0.000 0.000 0.279 48 S C 1.259 175.858 174.600 -0.002 0.000 1.341 48 S CA -0.145 58.055 58.200 0.000 0.000 1.043 48 S CB 1.278 64.477 63.200 -0.001 0.000 0.887 48 S HN 0.555 nan 8.310 nan 0.000 0.516 49 A N 2.424 125.242 122.820 -0.003 0.000 1.927 49 A HA -0.130 4.191 4.320 0.000 0.000 0.220 49 A C 2.031 179.607 177.584 -0.012 0.000 1.185 49 A CA 1.869 53.901 52.037 -0.007 0.000 0.639 49 A CB -1.010 17.986 19.000 -0.008 0.000 0.820 49 A HN 1.029 nan 8.150 nan 0.000 0.451 50 L N -0.169 121.046 121.223 -0.012 0.000 2.056 50 L HA -0.135 4.205 4.340 0.000 0.000 0.207 50 L C 1.625 178.489 176.870 -0.011 0.000 1.078 50 L CA 2.529 57.361 54.840 -0.014 0.000 0.749 50 L CB -0.610 41.442 42.059 -0.012 0.000 0.901 50 L HN 0.318 nan 8.230 nan 0.000 0.433 51 D N -0.917 119.478 120.400 -0.008 0.000 2.144 51 D HA -0.152 4.489 4.640 0.000 0.000 0.199 51 D C 2.353 178.647 176.300 -0.011 0.000 0.984 51 D CA 1.466 55.462 54.000 -0.007 0.000 0.834 51 D CB -0.244 40.554 40.800 -0.004 0.000 0.955 51 D HN 0.255 nan 8.370 nan 0.000 0.465 52 V N 0.966 120.873 119.914 -0.012 0.000 2.295 52 V HA -0.203 3.918 4.120 0.000 0.000 0.246 52 V C 2.677 178.757 176.094 -0.023 0.000 1.049 52 V CA 1.755 64.046 62.300 -0.015 0.000 1.024 52 V CB -0.511 31.305 31.823 -0.012 0.000 0.648 52 V HN 0.200 nan 8.190 nan 0.000 0.447 53 V N -2.613 117.286 119.914 -0.024 0.000 2.591 53 V HA -0.145 3.975 4.120 0.000 0.000 0.249 53 V C 2.190 178.262 176.094 -0.036 0.000 1.053 53 V CA 2.199 64.478 62.300 -0.033 0.000 1.068 53 V CB -1.232 30.573 31.823 -0.031 0.000 0.689 53 V HN 0.520 nan 8.190 nan 0.000 0.462 54 T N 0.814 115.353 114.554 -0.025 0.000 2.708 54 T HA -0.192 4.159 4.350 0.000 0.000 0.266 54 T C 1.832 176.518 174.700 -0.023 0.000 1.037 54 T CA 2.267 64.355 62.100 -0.021 0.000 1.146 54 T CB -0.314 68.548 68.868 -0.011 0.000 0.865 54 T HN 0.652 nan 8.240 nan 0.000 0.435 55 E N 1.518 121.705 120.200 -0.021 0.000 2.077 55 E HA -0.015 4.335 4.350 0.000 0.000 0.193 55 E C 2.239 178.820 176.600 -0.031 0.000 0.989 55 E CA 1.387 57.774 56.400 -0.021 0.000 0.800 55 E CB -0.660 29.030 29.700 -0.016 0.000 0.746 55 E HN 0.411 nan 8.360 nan 0.000 0.452 56 A N 0.116 122.911 122.820 -0.042 0.000 1.865 56 A HA -0.173 4.147 4.320 0.000 0.000 0.217 56 A C 2.548 180.082 177.584 -0.083 0.000 1.191 56 A CA 1.948 53.947 52.037 -0.062 0.000 0.623 56 A CB -0.951 18.007 19.000 -0.070 0.000 0.826 56 A HN 0.204 nan 8.150 nan 0.000 0.444 57 V N 0.054 119.918 119.914 -0.083 0.000 2.427 57 V HA -0.228 3.892 4.120 0.000 0.000 0.248 57 V C 2.639 178.696 176.094 -0.061 0.000 1.051 57 V CA 2.124 64.367 62.300 -0.095 0.000 1.048 57 V CB -0.842 30.927 31.823 -0.089 0.000 0.666 57 V HN 0.646 nan 8.190 nan 0.000 0.456 58 R N -0.005 120.473 120.500 -0.037 0.000 2.091 58 R HA -0.175 4.165 4.340 0.000 0.000 0.238 58 R C 2.262 178.556 176.300 -0.010 0.000 1.136 58 R CA 1.783 57.873 56.100 -0.016 0.000 0.959 58 R CB -0.318 29.978 30.300 -0.007 0.000 0.856 58 R HN 0.459 nan 8.270 nan 0.000 0.437 59 L N 0.616 121.828 121.223 -0.018 0.000 2.093 59 L HA -0.180 4.160 4.340 0.000 0.000 0.208 59 L C 2.444 179.319 176.870 0.008 0.000 1.085 59 L CA 0.974 55.810 54.840 -0.007 0.000 0.755 59 L CB -0.356 41.694 42.059 -0.015 0.000 0.904 59 L HN 0.249 nan 8.230 nan 0.000 0.435 60 L N -0.525 120.679 121.223 -0.032 0.000 2.083 60 L HA -0.197 4.143 4.340 0.000 0.000 0.209 60 L C 2.525 179.431 176.870 0.059 0.000 1.083 60 L CA 1.250 56.076 54.840 -0.024 0.000 0.752 60 L CB -0.493 41.447 42.059 -0.198 0.000 0.899 60 L HN 0.272 nan 8.230 nan 0.000 0.433 61 E N -0.261 119.947 120.200 0.012 0.000 2.051 61 E HA -0.208 4.142 4.350 0.000 0.000 0.192 61 E C 2.151 178.779 176.600 0.046 0.000 0.991 61 E CA 0.952 57.363 56.400 0.019 0.000 0.799 61 E CB -0.029 29.671 29.700 -0.001 0.000 0.748 61 E HN 0.356 nan 8.360 nan 0.000 0.449 62 E N 0.396 120.620 120.200 0.040 0.000 2.160 62 E HA -0.129 4.221 4.350 0.000 0.000 0.195 62 E C 0.705 177.322 176.600 0.027 0.000 0.991 62 E CA 0.316 56.737 56.400 0.035 0.000 0.810 62 E CB -0.529 29.184 29.700 0.021 0.000 0.742 62 E HN 0.149 nan 8.360 nan 0.000 0.466 63 C N 2.937 122.268 119.300 0.052 0.000 2.624 63 C HA 0.123 4.583 4.460 0.000 0.000 0.397 63 C C -1.324 173.642 174.990 -0.040 0.000 1.331 63 C CA -1.623 57.413 59.018 0.028 0.000 1.716 63 C CB 0.111 27.951 27.740 0.167 0.000 2.452 63 C HN 0.110 nan 8.230 nan 0.000 0.586 64 P HA -0.024 nan 4.420 nan 0.000 0.237 64 P C 1.226 178.391 177.300 -0.225 0.000 1.178 64 P CA 1.035 64.064 63.100 -0.117 0.000 0.766 64 P CB -0.059 31.585 31.700 -0.093 0.000 0.876 65 L N -2.371 118.578 121.223 -0.456 0.000 2.275 65 L HA -0.026 4.314 4.340 0.000 0.000 0.215 65 L C 0.536 176.947 176.870 -0.766 0.000 1.119 65 L CA 0.818 55.188 54.840 -0.783 0.000 0.790 65 L CB -0.527 40.701 42.059 -1.384 0.000 0.919 65 L HN -0.093 nan 8.230 nan 0.000 0.443 66 F N -1.224 118.682 119.950 -0.074 0.000 2.495 66 F HA 0.258 4.786 4.527 0.000 0.000 0.327 66 F C 0.644 176.424 175.800 -0.033 0.000 1.103 66 F CA -1.530 56.443 58.000 -0.045 0.000 0.949 66 F CB 0.487 39.448 39.000 -0.065 0.000 1.142 66 F HN -0.248 nan 8.300 nan 0.000 0.457 67 N N 2.614 121.421 118.700 0.179 0.000 2.670 67 N HA 0.423 5.163 4.740 0.000 0.000 0.296 67 N C -1.155 174.376 175.510 0.035 0.000 1.216 67 N CA 0.240 53.339 53.050 0.082 0.000 1.123 67 N CB -0.373 38.169 38.487 0.092 0.000 1.459 67 N HN 0.776 nan 8.380 nan 0.000 0.509 68 A N 0.508 123.323 122.820 -0.009 0.000 2.580 68 A HA 0.574 4.894 4.320 0.000 0.000 0.301 68 A C 0.713 178.242 177.584 -0.092 0.000 1.054 68 A CA -0.349 51.647 52.037 -0.068 0.000 0.751 68 A CB 0.215 19.193 19.000 -0.037 0.000 1.275 68 A HN 0.832 nan 8.150 nan 0.000 0.403 69 G N 1.305 109.985 108.800 -0.200 0.000 2.651 69 G HA2 -0.107 3.853 3.960 0.000 0.000 0.315 69 G HA3 -0.107 3.853 3.960 0.000 0.000 0.315 69 G C 0.294 175.186 174.900 -0.015 0.000 1.258 69 G CA 0.382 45.383 45.100 -0.165 0.000 1.002 69 G HN 1.688 nan 8.290 nan 0.000 0.551 70 I N 2.983 123.656 120.570 0.172 0.000 2.662 70 I HA 0.358 4.529 4.170 0.000 0.000 0.285 70 I C 1.780 177.903 176.117 0.010 0.000 1.161 70 I CA 1.824 63.201 61.300 0.127 0.000 1.415 70 I CB -0.575 37.462 38.000 0.061 0.000 1.385 70 I HN 2.148 nan 8.210 nan 0.000 0.552 71 G N 4.592 113.370 108.800 -0.037 0.000 2.163 71 G HA2 -0.098 3.862 3.960 0.000 0.000 0.213 71 G HA3 -0.098 3.862 3.960 0.000 0.000 0.213 71 G C 0.486 175.343 174.900 -0.071 0.000 0.991 71 G CA -0.084 44.988 45.100 -0.046 0.000 0.653 71 G HN 1.026 nan 8.290 nan 0.000 0.518 72 A N 0.475 123.184 122.820 -0.185 0.000 2.511 72 A HA 0.626 4.946 4.320 0.000 0.000 0.242 72 A C 1.397 178.930 177.584 -0.085 0.000 1.069 72 A CA 0.467 52.388 52.037 -0.195 0.000 0.763 72 A CB 0.219 18.986 19.000 -0.389 0.000 1.001 72 A HN 1.979 nan 8.150 nan 0.000 0.498 73 V N 0.288 120.222 119.914 0.033 0.000 3.287 73 V HA 0.431 4.552 4.120 0.000 0.000 0.306 73 V C 0.015 176.196 176.094 0.145 0.000 1.103 73 V CA -0.128 62.258 62.300 0.144 0.000 1.159 73 V CB -0.218 31.685 31.823 0.133 0.000 1.036 73 V HN 0.531 nan 8.190 nan 0.000 0.487 74 F N 1.169 121.207 119.950 0.146 0.000 2.422 74 F HA 0.577 5.104 4.527 0.000 0.000 0.333 74 F C 1.128 176.936 175.800 0.012 0.000 1.095 74 F CA 0.058 58.079 58.000 0.036 0.000 1.038 74 F CB 1.802 40.824 39.000 0.037 0.000 1.156 74 F HN 0.948 nan 8.300 nan 0.000 0.483 75 T N -0.569 114.085 114.554 0.167 0.000 2.788 75 T HA 0.172 4.523 4.350 0.000 0.000 0.287 75 T C 1.523 176.285 174.700 0.103 0.000 1.007 75 T CA -0.601 61.561 62.100 0.104 0.000 1.005 75 T CB 0.823 69.728 68.868 0.061 0.000 1.012 75 T HN 0.743 nan 8.240 nan 0.000 0.530 76 R N 0.163 120.699 120.500 0.061 0.000 2.178 76 R HA -0.187 4.153 4.340 0.000 0.000 0.257 76 R C 0.534 176.859 176.300 0.041 0.000 1.163 76 R CA 2.245 58.368 56.100 0.038 0.000 0.981 76 R CB -0.511 29.806 30.300 0.028 0.000 0.878 76 R HN 0.688 nan 8.270 nan 0.000 0.454 77 D N 0.193 120.626 120.400 0.055 0.000 2.342 77 D HA 0.028 4.669 4.640 0.000 0.000 0.221 77 D C -0.398 175.952 176.300 0.083 0.000 1.101 77 D CA 0.216 54.249 54.000 0.056 0.000 0.837 77 D CB 0.219 41.049 40.800 0.050 0.000 0.938 77 D HN 0.275 nan 8.370 nan 0.000 0.508 78 E N -0.196 120.079 120.200 0.124 0.000 2.476 78 E HA -0.177 4.174 4.350 0.000 0.000 0.251 78 E C 0.000 176.756 176.600 0.260 0.000 1.130 78 E CA 0.654 57.195 56.400 0.234 0.000 0.736 78 E CB -2.159 27.620 29.700 0.132 0.000 1.298 78 E HN 0.411 nan 8.360 nan 0.000 0.400 79 T N -2.519 112.098 114.554 0.105 0.000 2.905 79 T HA 0.554 4.904 4.350 0.000 0.000 0.283 79 T C -0.209 174.311 174.700 -0.299 0.000 1.031 79 T CA -0.974 61.088 62.100 -0.063 0.000 1.002 79 T CB 1.905 70.781 68.868 0.012 0.000 1.200 79 T HN 0.181 nan 8.240 nan 0.000 0.560 80 H N 0.302 119.361 119.070 -0.018 0.000 2.495 80 H HA 0.534 5.090 4.556 0.000 0.000 0.348 80 H C -0.786 174.478 175.328 -0.106 0.000 1.113 80 H CA -0.576 55.402 56.048 -0.118 0.000 1.195 80 H CB 1.646 31.302 29.762 -0.177 0.000 1.521 80 H HN 0.702 nan 8.280 nan 0.000 0.509 81 E N 3.333 123.531 120.200 -0.002 0.000 2.216 81 E HA 0.372 4.722 4.350 0.000 0.000 0.260 81 E C -0.594 175.954 176.600 -0.087 0.000 0.880 81 E CA -0.447 55.930 56.400 -0.038 0.000 0.765 81 E CB 2.219 31.913 29.700 -0.011 0.000 1.174 81 E HN 0.326 nan 8.360 nan 0.000 0.417 82 L N 2.897 124.038 121.223 -0.137 0.000 2.334 82 L HA 0.571 4.911 4.340 0.000 0.000 0.273 82 L C -0.351 176.457 176.870 -0.104 0.000 1.013 82 L CA -0.906 53.829 54.840 -0.176 0.000 0.816 82 L CB 1.374 43.240 42.059 -0.322 0.000 1.278 82 L HN 0.434 nan 8.230 nan 0.000 0.431 83 D N 1.596 121.944 120.400 -0.086 0.000 2.601 83 D HA 0.794 5.434 4.640 0.000 0.000 0.230 83 D C -0.965 175.307 176.300 -0.047 0.000 1.106 83 D CA -0.365 53.604 54.000 -0.052 0.000 0.873 83 D CB 2.801 43.581 40.800 -0.034 0.000 1.515 83 D HN 0.612 nan 8.370 nan 0.000 0.468 84 A N -0.085 122.718 122.820 -0.029 0.000 2.608 84 A HA 0.640 4.960 4.320 0.000 0.000 0.292 84 A C -1.658 175.923 177.584 -0.005 0.000 1.066 84 A CA -0.624 51.400 52.037 -0.021 0.000 0.676 84 A CB 1.762 20.746 19.000 -0.026 0.000 1.277 84 A HN 0.657 nan 8.150 nan 0.000 0.413 85 C N 0.578 119.879 119.300 0.001 0.000 2.888 85 C HA 0.870 5.330 4.460 0.000 0.000 0.308 85 C C -1.235 173.760 174.990 0.008 0.000 1.213 85 C CA -0.135 58.890 59.018 0.012 0.000 1.461 85 C CB 1.079 28.836 27.740 0.028 0.000 1.934 85 C HN 1.622 nan 8.230 nan 0.000 0.474 86 V N 6.551 126.470 119.914 0.007 0.000 2.841 86 V HA 0.816 4.936 4.120 0.000 0.000 0.310 86 V C -1.002 175.087 176.094 -0.009 0.000 1.090 86 V CA -0.422 61.877 62.300 -0.002 0.000 0.930 86 V CB 2.025 33.847 31.823 -0.002 0.000 1.014 86 V HN 1.023 nan 8.190 nan 0.000 0.425 87 M N 4.770 124.354 119.600 -0.027 0.000 2.322 87 M HA 0.507 4.988 4.480 0.000 0.000 0.286 87 M C -2.132 174.123 176.300 -0.075 0.000 1.111 87 M CA -0.490 54.775 55.300 -0.057 0.000 0.941 87 M CB 1.937 34.482 32.600 -0.092 0.000 1.671 87 M HN 0.756 nan 8.290 nan 0.000 0.470 88 D N 2.868 123.226 120.400 -0.071 0.000 2.412 88 D HA 0.365 5.005 4.640 0.000 0.000 0.224 88 D C 0.853 177.102 176.300 -0.086 0.000 1.093 88 D CA 0.037 54.001 54.000 -0.062 0.000 0.850 88 D CB 1.647 42.424 40.800 -0.037 0.000 1.046 88 D HN 0.858 nan 8.370 nan 0.000 0.507 89 G N 3.867 112.609 108.800 -0.097 0.000 2.598 89 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 89 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 89 G C 1.369 176.231 174.900 -0.063 0.000 1.131 89 G CA 0.112 45.144 45.100 -0.113 0.000 0.785 89 G HN 0.461 nan 8.290 nan 0.000 0.539 90 N N 1.036 119.711 118.700 -0.042 0.000 2.148 90 N HA -0.114 4.626 4.740 0.000 0.000 0.186 90 N C 2.365 177.863 175.510 -0.020 0.000 1.031 90 N CA 2.149 55.185 53.050 -0.024 0.000 0.848 90 N CB -0.311 38.166 38.487 -0.016 0.000 1.005 90 N HN 0.207 nan 8.380 nan 0.000 0.427 91 T N -1.887 112.653 114.554 -0.022 0.000 3.081 91 T HA 0.196 4.546 4.350 0.000 0.000 0.250 91 T C 1.079 175.769 174.700 -0.016 0.000 1.100 91 T CA 0.152 62.244 62.100 -0.015 0.000 1.038 91 T CB -0.299 68.561 68.868 -0.012 0.000 0.962 91 T HN 0.261 nan 8.240 nan 0.000 0.516 92 L N -0.499 120.704 121.223 -0.034 0.000 4.367 92 L HA -0.229 4.111 4.340 0.000 0.000 0.424 92 L C 0.369 177.223 176.870 -0.027 0.000 1.152 92 L CA 0.694 55.509 54.840 -0.042 0.000 0.974 92 L CB -1.791 40.266 42.059 -0.003 0.000 2.012 92 L HN 0.385 nan 8.230 nan 0.000 0.922 93 K N 0.425 120.811 120.400 -0.025 0.000 2.120 93 K HA 0.756 5.076 4.320 0.000 0.000 0.245 93 K C 0.302 176.889 176.600 -0.020 0.000 1.024 93 K CA 0.298 56.576 56.287 -0.015 0.000 0.906 93 K CB 1.225 33.718 32.500 -0.011 0.000 1.051 93 K HN 0.217 nan 8.250 nan 0.000 0.491 94 A N 0.112 122.928 122.820 -0.007 0.000 2.594 94 A HA 0.656 4.976 4.320 0.000 0.000 0.296 94 A C -1.120 176.467 177.584 0.006 0.000 1.061 94 A CA -0.488 51.547 52.037 -0.003 0.000 0.689 94 A CB 1.912 20.916 19.000 0.007 0.000 1.280 94 A HN 0.704 nan 8.150 nan 0.000 0.406 95 G N -0.527 108.278 108.800 0.008 0.000 2.620 95 G HA2 0.947 4.907 3.960 0.000 0.000 0.301 95 G HA3 0.947 4.907 3.960 0.000 0.000 0.301 95 G C -0.737 174.169 174.900 0.010 0.000 1.347 95 G CA 0.113 45.219 45.100 0.011 0.000 0.971 95 G HN 2.116 nan 8.290 nan 0.000 0.488 96 A N -0.029 122.793 122.820 0.003 0.000 2.574 96 A HA 0.873 5.193 4.320 0.000 0.000 0.297 96 A C -0.759 176.819 177.584 -0.009 0.000 1.062 96 A CA -0.233 51.804 52.037 0.001 0.000 0.686 96 A CB 1.664 20.666 19.000 0.003 0.000 1.285 96 A HN 2.230 nan 8.150 nan 0.000 0.403 97 V N -1.588 118.322 119.914 -0.007 0.000 2.876 97 V HA 1.028 5.148 4.120 0.000 0.000 0.312 97 V C -0.166 175.917 176.094 -0.018 0.000 1.085 97 V CA -0.284 62.009 62.300 -0.013 0.000 0.945 97 V CB 1.240 33.063 31.823 0.000 0.000 1.017 97 V HN 2.380 nan 8.190 nan 0.000 0.428 98 A N 1.977 124.784 122.820 -0.020 0.000 2.486 98 A HA 0.891 5.211 4.320 0.000 0.000 0.300 98 A C 0.599 178.173 177.584 -0.017 0.000 1.048 98 A CA -0.189 51.836 52.037 -0.020 0.000 0.696 98 A CB 1.343 20.334 19.000 -0.016 0.000 1.278 98 A HN 2.793 nan 8.150 nan 0.000 0.405 99 G N 0.170 108.959 108.800 -0.019 0.000 2.198 99 G HA2 0.108 4.068 3.960 0.000 0.000 0.257 99 G HA3 0.108 4.068 3.960 0.000 0.000 0.257 99 G C 0.285 175.184 174.900 -0.001 0.000 1.042 99 G CA 0.574 45.669 45.100 -0.009 0.000 0.791 99 G HN 2.233 nan 8.290 nan 0.000 0.502 100 V N -2.954 116.949 119.914 -0.018 0.000 2.617 100 V HA 0.918 5.039 4.120 0.000 0.000 0.298 100 V C 0.681 176.760 176.094 -0.025 0.000 1.048 100 V CA 0.386 62.689 62.300 0.004 0.000 0.964 100 V CB 1.845 33.673 31.823 0.009 0.000 1.004 100 V HN 0.426 nan 8.190 nan 0.000 0.466 101 S N 1.185 116.887 115.700 0.004 0.000 2.679 101 S HA 0.247 4.717 4.470 0.000 0.000 0.258 101 S C 0.618 175.137 174.600 -0.135 0.000 1.068 101 S CA 0.159 58.298 58.200 -0.102 0.000 1.115 101 S CB -0.013 63.047 63.200 -0.233 0.000 1.078 101 S HN 1.019 nan 8.310 nan 0.000 0.603 102 H N 0.625 119.881 119.070 0.310 0.000 2.581 102 H HA 0.481 5.037 4.556 0.000 0.000 0.275 102 H C -0.529 175.039 175.328 0.401 0.000 1.126 102 H CA -0.161 56.100 56.048 0.356 0.000 1.097 102 H CB 0.293 30.278 29.762 0.371 0.000 1.626 102 H HN 0.141 nan 8.280 nan 0.000 0.565 103 L N 0.951 122.425 121.223 0.419 0.000 2.305 103 L HA 0.385 4.725 4.340 0.000 0.000 0.284 103 L C 1.524 178.625 176.870 0.385 0.000 1.013 103 L CA -0.486 54.555 54.840 0.335 0.000 0.819 103 L CB 2.210 44.379 42.059 0.183 0.000 1.227 103 L HN 0.216 nan 8.230 nan 0.000 0.417 104 R N 2.417 123.107 120.500 0.317 0.000 2.096 104 R HA -0.050 4.290 4.340 0.000 0.000 0.235 104 R C -0.099 176.373 176.300 0.287 0.000 1.127 104 R CA 1.297 57.607 56.100 0.350 0.000 0.968 104 R CB 0.210 30.600 30.300 0.150 0.000 0.861 104 R HN 0.661 nan 8.270 nan 0.000 0.440 105 N N 0.153 118.946 118.700 0.154 0.000 2.746 105 N HA 0.188 4.929 4.740 0.000 0.000 0.250 105 N C -2.321 173.213 175.510 0.040 0.000 1.146 105 N CA -1.366 51.730 53.050 0.076 0.000 0.828 105 N CB 2.042 40.565 38.487 0.059 0.000 1.158 105 N HN -0.041 nan 8.380 nan 0.000 0.519 106 P HA -0.256 nan 4.420 nan 0.000 0.218 106 P C 1.541 178.839 177.300 -0.003 0.000 1.154 106 P CA 0.804 63.893 63.100 -0.017 0.000 0.872 106 P CB 0.419 32.078 31.700 -0.069 0.000 0.790 107 V N -0.920 118.988 119.914 -0.010 0.000 2.490 107 V HA -0.213 3.907 4.120 0.000 0.000 0.250 107 V C 2.079 178.180 176.094 0.011 0.000 1.061 107 V CA 1.644 63.941 62.300 -0.005 0.000 1.064 107 V CB -0.965 30.847 31.823 -0.018 0.000 0.670 107 V HN 0.023 nan 8.190 nan 0.000 0.461 108 L N -0.344 120.891 121.223 0.020 0.000 2.131 108 L HA 0.014 4.354 4.340 0.000 0.000 0.206 108 L C 2.774 179.671 176.870 0.045 0.000 1.087 108 L CA 1.274 56.132 54.840 0.029 0.000 0.767 108 L CB -0.956 41.121 42.059 0.030 0.000 0.917 108 L HN 0.364 nan 8.230 nan 0.000 0.441 109 A N 0.645 123.495 122.820 0.051 0.000 1.865 109 A HA -0.223 4.097 4.320 0.000 0.000 0.217 109 A C 2.595 180.237 177.584 0.096 0.000 1.191 109 A CA 1.962 54.045 52.037 0.077 0.000 0.623 109 A CB -0.846 18.191 19.000 0.061 0.000 0.826 109 A HN 0.380 nan 8.150 nan 0.000 0.444 110 A N -0.213 122.641 122.820 0.056 0.000 1.892 110 A HA -0.262 4.058 4.320 0.000 0.000 0.218 110 A C 2.214 179.831 177.584 0.056 0.000 1.188 110 A CA 2.480 54.544 52.037 0.045 0.000 0.631 110 A CB -0.517 18.495 19.000 0.019 0.000 0.822 110 A HN 0.542 nan 8.150 nan 0.000 0.447 111 R N -0.924 119.606 120.500 0.049 0.000 2.081 111 R HA -0.071 4.269 4.340 0.000 0.000 0.235 111 R C 1.909 178.254 176.300 0.075 0.000 1.131 111 R CA 1.495 57.622 56.100 0.046 0.000 0.960 111 R CB -0.672 29.645 30.300 0.030 0.000 0.856 111 R HN 0.394 nan 8.270 nan 0.000 0.436 112 L N -0.163 121.124 121.223 0.105 0.000 2.042 112 L HA -0.146 4.194 4.340 0.000 0.000 0.210 112 L C 2.084 179.140 176.870 0.310 0.000 1.076 112 L CA 1.516 56.454 54.840 0.163 0.000 0.749 112 L CB -0.451 41.684 42.059 0.128 0.000 0.893 112 L HN 0.087 nan 8.230 nan 0.000 0.432 113 V N -0.843 119.240 119.914 0.282 0.000 2.295 113 V HA -0.366 3.754 4.120 0.000 0.000 0.246 113 V C 2.523 178.654 176.094 0.062 0.000 1.049 113 V CA 2.144 64.520 62.300 0.126 0.000 1.024 113 V CB -0.491 31.326 31.823 -0.009 0.000 0.648 113 V HN 0.545 nan 8.190 nan 0.000 0.447 114 M N -0.278 119.355 119.600 0.056 0.000 2.082 114 M HA -0.263 4.217 4.480 0.000 0.000 0.258 114 M C 2.094 178.415 176.300 0.035 0.000 1.069 114 M CA 2.199 57.517 55.300 0.030 0.000 1.102 114 M CB -0.125 32.489 32.600 0.023 0.000 1.336 114 M HN 0.384 nan 8.290 nan 0.000 0.404 115 E N -1.248 118.989 120.200 0.061 0.000 2.340 115 E HA -0.053 4.298 4.350 0.000 0.000 0.194 115 E C 0.995 177.635 176.600 0.067 0.000 0.996 115 E CA 0.481 56.910 56.400 0.050 0.000 0.869 115 E CB 0.326 30.051 29.700 0.041 0.000 0.835 115 E HN 0.644 nan 8.360 nan 0.000 0.493 116 Q N 0.405 120.285 119.800 0.134 0.000 2.135 116 Q HA 0.150 4.490 4.340 0.000 0.000 0.222 116 Q C -0.307 175.839 176.000 0.243 0.000 0.808 116 Q CA -0.152 55.746 55.803 0.158 0.000 1.049 116 Q CB 1.442 30.255 28.738 0.126 0.000 1.168 116 Q HN 0.013 nan 8.270 nan 0.000 0.483 117 S N -0.683 115.090 115.700 0.123 0.000 2.588 117 S HA 0.473 4.943 4.470 0.000 0.000 0.275 117 S C -2.470 172.014 174.600 -0.195 0.000 1.130 117 S CA -1.185 56.985 58.200 -0.051 0.000 0.855 117 S CB 1.925 64.987 63.200 -0.230 0.000 1.116 117 S HN -0.146 nan 8.310 nan 0.000 0.472 118 P HA 0.131 nan 4.420 nan 0.000 0.242 118 P C -0.323 176.755 177.300 -0.371 0.000 1.197 118 P CA 0.541 63.405 63.100 -0.393 0.000 0.765 118 P CB -0.310 31.133 31.700 -0.428 0.000 0.936 119 H N -1.219 117.794 119.070 -0.096 0.000 2.595 119 H HA 0.233 4.789 4.556 0.000 0.000 0.346 119 H C 1.334 176.605 175.328 -0.096 0.000 1.181 119 H CA -0.770 55.211 56.048 -0.113 0.000 1.242 119 H CB 1.841 31.493 29.762 -0.183 0.000 1.652 119 H HN -0.323 nan 8.280 nan 0.000 0.548 120 V N 0.419 120.373 119.914 0.067 0.000 2.795 120 V HA 0.092 4.212 4.120 0.000 0.000 0.243 120 V C 0.805 176.893 176.094 -0.010 0.000 1.069 120 V CA 0.905 63.215 62.300 0.017 0.000 1.089 120 V CB 0.177 32.010 31.823 0.016 0.000 0.756 120 V HN 0.575 nan 8.190 nan 0.000 0.471 121 M N 0.559 120.138 119.600 -0.035 0.000 2.271 121 M HA 0.560 5.040 4.480 0.000 0.000 0.285 121 M C -1.857 174.379 176.300 -0.107 0.000 1.059 121 M CA -0.246 55.020 55.300 -0.058 0.000 0.940 121 M CB 1.980 34.554 32.600 -0.043 0.000 1.636 121 M HN 0.043 nan 8.290 nan 0.000 0.460 122 M N 6.003 125.541 119.600 -0.103 0.000 2.602 122 M HA 0.642 5.122 4.480 0.000 0.000 0.312 122 M C -0.704 175.554 176.300 -0.069 0.000 1.181 122 M CA -0.633 54.594 55.300 -0.122 0.000 0.910 122 M CB 1.995 34.500 32.600 -0.158 0.000 1.723 122 M HN 0.813 nan 8.290 nan 0.000 0.459 123 I N -1.758 118.775 120.570 -0.061 0.000 2.785 123 I HA 0.953 5.123 4.170 0.000 0.000 0.302 123 I C 0.575 176.681 176.117 -0.019 0.000 1.069 123 I CA -0.492 60.787 61.300 -0.034 0.000 1.045 123 I CB 1.964 39.946 38.000 -0.030 0.000 1.236 123 I HN 0.824 nan 8.210 nan 0.000 0.429 124 G N 3.424 112.223 108.800 -0.002 0.000 2.581 124 G HA2 -0.377 3.583 3.960 0.000 0.000 0.291 124 G HA3 -0.377 3.583 3.960 0.000 0.000 0.291 124 G C 0.606 175.522 174.900 0.027 0.000 1.277 124 G CA 0.979 46.092 45.100 0.021 0.000 0.959 124 G HN 1.165 nan 8.290 nan 0.000 0.554 125 E N 0.297 120.526 120.200 0.048 0.000 2.171 125 E HA -0.073 4.277 4.350 0.000 0.000 0.197 125 E C 2.595 179.203 176.600 0.014 0.000 0.997 125 E CA 2.106 58.538 56.400 0.054 0.000 0.810 125 E CB -0.931 28.810 29.700 0.069 0.000 0.738 125 E HN 0.820 nan 8.360 nan 0.000 0.467 126 G N 0.612 109.417 108.800 0.009 0.000 2.404 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 126 G C 1.685 176.592 174.900 0.012 0.000 1.174 126 G CA 0.916 46.021 45.100 0.008 0.000 0.780 126 G HN 0.431 nan 8.290 nan 0.000 0.537 127 A N 0.996 123.810 122.820 -0.011 0.000 1.892 127 A HA -0.134 4.186 4.320 0.000 0.000 0.218 127 A C 2.172 179.732 177.584 -0.040 0.000 1.188 127 A CA 2.156 54.198 52.037 0.010 0.000 0.631 127 A CB -0.502 18.489 19.000 -0.013 0.000 0.822 127 A HN 0.478 nan 8.150 nan 0.000 0.447 128 E N -0.501 119.592 120.200 -0.178 0.000 2.047 128 E HA -0.174 4.176 4.350 0.000 0.000 0.191 128 E C 1.940 177.973 176.600 -0.944 0.000 0.987 128 E CA 1.062 57.108 56.400 -0.590 0.000 0.799 128 E CB -0.222 29.249 29.700 -0.381 0.000 0.752 128 E HN 0.552 nan 8.360 nan 0.000 0.449 129 N N 0.652 119.135 118.700 -0.361 0.000 2.104 129 N HA -0.190 4.550 4.740 0.000 0.000 0.190 129 N C 1.574 177.065 175.510 -0.032 0.000 1.024 129 N CA 0.951 53.944 53.050 -0.096 0.000 0.853 129 N CB -0.457 38.060 38.487 0.051 0.000 1.008 129 N HN 0.152 nan 8.380 nan 0.000 0.424 130 F N 1.381 121.253 119.950 -0.131 0.000 2.075 130 F HA -0.084 4.443 4.527 0.000 0.000 0.297 130 F C 2.145 177.901 175.800 -0.074 0.000 1.113 130 F CA 1.604 59.565 58.000 -0.065 0.000 1.218 130 F CB -0.652 38.321 39.000 -0.045 0.000 0.984 130 F HN 0.036 nan 8.300 nan 0.000 0.472 131 A N 0.496 123.106 122.820 -0.350 0.000 1.883 131 A HA -0.155 4.165 4.320 0.000 0.000 0.217 131 A C 2.086 179.540 177.584 -0.217 0.000 1.186 131 A CA 1.858 53.656 52.037 -0.397 0.000 0.624 131 A CB -1.535 17.339 19.000 -0.210 0.000 0.822 131 A HN 0.452 nan 8.150 nan 0.000 0.444 132 F N 0.285 120.186 119.950 -0.081 0.000 2.126 132 F HA -0.092 4.436 4.527 0.000 0.000 0.299 132 F C 2.832 178.575 175.800 -0.095 0.000 1.096 132 F CA 0.376 58.339 58.000 -0.062 0.000 1.255 132 F CB -1.331 37.657 39.000 -0.021 0.000 0.997 132 F HN 0.263 nan 8.300 nan 0.000 0.479 133 A N -0.128 122.719 122.820 0.045 0.000 1.972 133 A HA -0.173 4.147 4.320 0.000 0.000 0.219 133 A C 2.095 179.623 177.584 -0.092 0.000 1.169 133 A CA 1.312 53.340 52.037 -0.016 0.000 0.635 133 A CB -0.709 18.279 19.000 -0.021 0.000 0.810 133 A HN 0.304 nan 8.150 nan 0.000 0.446 134 R N -1.309 119.062 120.500 -0.216 0.000 2.363 134 R HA 0.274 4.614 4.340 0.000 0.000 0.236 134 R C 1.102 177.340 176.300 -0.104 0.000 0.966 134 R CA 0.668 56.644 56.100 -0.206 0.000 1.100 134 R CB -0.166 29.904 30.300 -0.384 0.000 1.125 134 R HN 0.672 nan 8.270 nan 0.000 0.514 135 G N 0.451 109.229 108.800 -0.037 0.000 2.157 135 G HA2 -0.336 3.624 3.960 0.000 0.000 0.248 135 G HA3 -0.336 3.624 3.960 0.000 0.000 0.248 135 G C 0.178 175.097 174.900 0.032 0.000 0.979 135 G CA -0.015 45.086 45.100 0.002 0.000 0.650 135 G HN 0.340 nan 8.290 nan 0.000 0.529 136 M N 1.304 120.939 119.600 0.059 0.000 2.239 136 M HA 0.319 4.799 4.480 0.000 0.000 0.348 136 M C 0.726 177.151 176.300 0.208 0.000 1.239 136 M CA 0.160 55.529 55.300 0.116 0.000 1.114 136 M CB 0.255 32.920 32.600 0.108 0.000 1.641 136 M HN 0.289 nan 8.290 nan 0.000 0.453 137 E N 3.713 123.993 120.200 0.133 0.000 2.384 137 E HA 0.054 4.404 4.350 0.000 0.000 0.266 137 E C -0.723 175.935 176.600 0.098 0.000 1.012 137 E CA 0.132 56.574 56.400 0.070 0.000 0.901 137 E CB 0.639 30.355 29.700 0.027 0.000 0.967 137 E HN 0.549 nan 8.360 nan 0.000 0.435 138 R N 1.455 121.848 120.500 -0.180 0.000 2.340 138 R HA 0.211 4.551 4.340 0.000 0.000 0.300 138 R C -0.148 176.116 176.300 -0.059 0.000 1.069 138 R CA -0.460 55.464 56.100 -0.293 0.000 0.984 138 R CB 0.491 30.363 30.300 -0.714 0.000 1.003 138 R HN 0.282 nan 8.270 nan 0.000 0.459 139 V N -0.720 119.246 119.914 0.086 0.000 2.815 139 V HA 0.509 4.629 4.120 0.000 0.000 0.314 139 V C 0.167 176.299 176.094 0.064 0.000 1.064 139 V CA -1.066 61.245 62.300 0.018 0.000 0.952 139 V CB 1.996 33.789 31.823 -0.050 0.000 1.020 139 V HN 0.742 nan 8.190 nan 0.000 0.439 140 S N 3.064 118.756 115.700 -0.014 0.000 2.564 140 S HA 0.376 4.846 4.470 0.000 0.000 0.278 140 S C -1.112 173.443 174.600 -0.074 0.000 1.333 140 S CA -0.583 57.633 58.200 0.027 0.000 1.048 140 S CB 1.008 64.200 63.200 -0.013 0.000 0.900 140 S HN 0.842 nan 8.310 nan 0.000 0.505 141 P HA -0.015 nan 4.420 nan 0.000 0.223 141 P C 0.718 178.044 177.300 0.044 0.000 1.151 141 P CA 0.849 63.960 63.100 0.018 0.000 0.787 141 P CB 0.010 31.735 31.700 0.041 0.000 0.788 142 E N -0.147 120.061 120.200 0.013 0.000 2.209 142 E HA -0.158 4.192 4.350 0.000 0.000 0.196 142 E C 1.974 178.512 176.600 -0.104 0.000 0.993 142 E CA 0.427 56.844 56.400 0.030 0.000 0.819 142 E CB -0.632 29.077 29.700 0.015 0.000 0.745 142 E HN 0.243 nan 8.360 nan 0.000 0.477 143 I N 0.412 120.785 120.570 -0.329 0.000 2.248 143 I HA -0.295 3.875 4.170 0.000 0.000 0.248 143 I C 1.191 177.030 176.117 -0.463 0.000 1.107 143 I CA 1.339 62.365 61.300 -0.457 0.000 1.373 143 I CB 0.022 37.662 38.000 -0.600 0.000 1.055 143 I HN 0.087 nan 8.210 nan 0.000 0.418 144 F N 0.354 120.188 119.950 -0.194 0.000 2.710 144 F HA 0.094 4.622 4.527 0.000 0.000 0.298 144 F C 1.551 177.111 175.800 -0.401 0.000 1.137 144 F CA -0.054 57.719 58.000 -0.379 0.000 1.444 144 F CB -0.852 37.739 39.000 -0.681 0.000 1.111 144 F HN -0.168 nan 8.300 nan 0.000 0.580 145 S N 0.820 116.492 115.700 -0.048 0.000 2.510 145 S HA 0.335 4.805 4.470 0.000 0.000 0.279 145 S C 0.510 175.212 174.600 0.170 0.000 1.284 145 S CA -0.263 58.040 58.200 0.173 0.000 1.059 145 S CB 0.195 63.626 63.200 0.385 0.000 0.901 145 S HN 0.357 nan 8.310 nan 0.000 0.491 146 T N -0.739 113.975 114.554 0.266 0.000 2.900 146 T HA 0.428 4.778 4.350 0.000 0.000 0.295 146 T C 1.083 175.960 174.700 0.294 0.000 1.044 146 T CA -0.602 61.620 62.100 0.204 0.000 0.995 146 T CB 1.648 70.585 68.868 0.116 0.000 1.072 146 T HN 0.330 nan 8.240 nan 0.000 0.473 147 S N 1.388 117.197 115.700 0.182 0.000 2.382 147 S HA -0.134 4.336 4.470 0.000 0.000 0.228 147 S C 1.879 176.601 174.600 0.203 0.000 1.027 147 S CA 1.358 59.668 58.200 0.183 0.000 0.991 147 S CB -0.823 62.438 63.200 0.103 0.000 0.823 147 S HN 0.690 nan 8.310 nan 0.000 0.469 148 L N 1.980 123.297 121.223 0.157 0.000 2.012 148 L HA -0.020 4.321 4.340 0.000 0.000 0.210 148 L C 2.541 179.517 176.870 0.177 0.000 1.073 148 L CA 1.836 56.756 54.840 0.133 0.000 0.748 148 L CB -0.654 41.459 42.059 0.089 0.000 0.891 148 L HN 0.176 nan 8.230 nan 0.000 0.431 149 R N -1.363 119.291 120.500 0.258 0.000 2.115 149 R HA -0.151 4.190 4.340 0.000 0.000 0.226 149 R C 2.187 178.722 176.300 0.393 0.000 1.100 149 R CA 1.416 57.717 56.100 0.334 0.000 0.980 149 R CB -1.338 29.195 30.300 0.388 0.000 0.875 149 R HN 0.492 nan 8.270 nan 0.000 0.445 150 Y N 2.615 123.060 120.300 0.242 0.000 2.165 150 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 150 Y C 2.036 177.874 175.900 -0.103 0.000 1.155 150 Y CA 1.595 59.587 58.100 -0.181 0.000 1.164 150 Y CB 0.076 38.380 38.460 -0.259 0.000 0.978 150 Y HN -0.007 nan 8.280 nan 0.000 0.513 151 E N 0.086 120.290 120.200 0.006 0.000 2.150 151 E HA -0.214 4.137 4.350 0.000 0.000 0.193 151 E C 2.079 178.631 176.600 -0.079 0.000 0.985 151 E CA 1.315 57.676 56.400 -0.066 0.000 0.814 151 E CB -0.355 29.363 29.700 0.029 0.000 0.752 151 E HN 0.689 nan 8.360 nan 0.000 0.466 152 Q N 0.282 120.077 119.800 -0.008 0.000 2.124 152 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 152 Q C 2.312 178.286 176.000 -0.042 0.000 0.977 152 Q CA 0.785 56.591 55.803 0.005 0.000 0.850 152 Q CB -0.202 28.576 28.738 0.068 0.000 0.901 152 Q HN 0.129 nan 8.270 nan 0.000 0.429 153 L N 0.911 122.080 121.223 -0.091 0.000 1.989 153 L HA -0.218 4.122 4.340 0.000 0.000 0.211 153 L C 2.007 178.732 176.870 -0.241 0.000 1.071 153 L CA 1.720 56.457 54.840 -0.171 0.000 0.749 153 L CB -0.554 41.331 42.059 -0.292 0.000 0.890 153 L HN 0.207 nan 8.230 nan 0.000 0.431 154 L N -0.754 120.244 121.223 -0.374 0.000 2.042 154 L HA -0.241 4.100 4.340 0.000 0.000 0.210 154 L C 2.649 179.431 176.870 -0.147 0.000 1.076 154 L CA 1.337 56.002 54.840 -0.291 0.000 0.749 154 L CB -1.068 40.795 42.059 -0.326 0.000 0.893 154 L HN 0.435 nan 8.230 nan 0.000 0.432 155 A N -0.046 122.710 122.820 -0.107 0.000 1.898 155 A HA -0.084 4.236 4.320 0.000 0.000 0.216 155 A C 2.565 180.123 177.584 -0.043 0.000 1.181 155 A CA 1.489 53.492 52.037 -0.056 0.000 0.620 155 A CB -0.630 18.352 19.000 -0.031 0.000 0.819 155 A HN 0.384 nan 8.150 nan 0.000 0.442 156 A N -0.073 122.722 122.820 -0.042 0.000 1.908 156 A HA -0.196 4.124 4.320 0.000 0.000 0.218 156 A C 2.244 179.807 177.584 -0.035 0.000 1.181 156 A CA 1.683 53.704 52.037 -0.028 0.000 0.627 156 A CB -0.476 18.514 19.000 -0.017 0.000 0.818 156 A HN 0.550 nan 8.150 nan 0.000 0.445 157 R N -0.633 119.832 120.500 -0.059 0.000 2.073 157 R HA -0.115 4.226 4.340 0.000 0.000 0.234 157 R C 2.401 178.677 176.300 -0.039 0.000 1.134 157 R CA 1.462 57.530 56.100 -0.053 0.000 0.952 157 R CB -0.272 29.982 30.300 -0.077 0.000 0.850 157 R HN 0.413 nan 8.270 nan 0.000 0.433 158 K N 1.406 121.779 120.400 -0.044 0.000 2.020 158 K HA -0.228 4.092 4.320 0.000 0.000 0.212 158 K C 1.807 178.395 176.600 -0.020 0.000 1.050 158 K CA 1.855 58.123 56.287 -0.031 0.000 0.929 158 K CB -0.099 32.382 32.500 -0.032 0.000 0.714 158 K HN 0.266 nan 8.250 nan 0.000 0.443 159 E N -0.944 119.245 120.200 -0.018 0.000 2.114 159 E HA -0.196 4.155 4.350 0.000 0.000 0.199 159 E C 1.967 178.562 176.600 -0.008 0.000 1.008 159 E CA 1.310 57.704 56.400 -0.010 0.000 0.810 159 E CB -0.304 29.392 29.700 -0.006 0.000 0.739 159 E HN 0.539 nan 8.360 nan 0.000 0.456 160 G N 0.768 109.561 108.800 -0.010 0.000 2.443 160 G HA2 -0.172 3.789 3.960 0.000 0.000 0.219 160 G HA3 -0.172 3.789 3.960 0.000 0.000 0.219 160 G C 1.591 176.487 174.900 -0.007 0.000 1.131 160 G CA 0.675 45.770 45.100 -0.008 0.000 0.775 160 G HN 0.340 nan 8.290 nan 0.000 0.547 161 A N -0.091 122.723 122.820 -0.010 0.000 2.119 161 A HA 0.198 4.518 4.320 0.000 0.000 0.216 161 A C 2.359 179.939 177.584 -0.006 0.000 1.152 161 A CA 2.056 54.088 52.037 -0.009 0.000 0.708 161 A CB -0.156 18.837 19.000 -0.012 0.000 0.805 161 A HN 0.283 nan 8.150 nan 0.000 0.460 162 T N -1.217 113.333 114.554 -0.006 0.000 3.045 162 T HA 0.219 4.570 4.350 0.000 0.000 0.239 162 T C 0.892 175.591 174.700 -0.002 0.000 1.008 162 T CA 0.727 62.825 62.100 -0.004 0.000 1.143 162 T CB -0.213 68.652 68.868 -0.004 0.000 0.894 162 T HN 0.106 nan 8.240 nan 0.000 0.451 179 A N -1.206 121.653 122.820 0.065 0.000 2.249 179 A HA 0.848 5.168 4.320 0.000 0.000 0.281 179 A C 0.609 178.294 177.584 0.169 0.000 1.127 179 A CA 0.367 52.462 52.037 0.097 0.000 0.833 179 A CB 0.520 19.569 19.000 0.081 0.000 1.140 179 A HN 2.195 nan 8.150 nan 0.000 0.502 180 V N -3.167 116.752 119.914 0.009 0.000 3.019 180 V HA 1.017 5.137 4.120 0.000 0.000 0.317 180 V C 0.058 175.792 176.094 -0.600 0.000 1.094 180 V CA 0.086 62.204 62.300 -0.303 0.000 1.000 180 V CB 1.351 33.023 31.823 -0.251 0.000 1.060 180 V HN 1.960 nan 8.190 nan 0.000 0.443 181 G N -0.067 108.115 108.800 -1.030 0.000 2.523 181 G HA2 0.879 4.839 3.960 0.000 0.000 0.291 181 G HA3 0.879 4.839 3.960 0.000 0.000 0.291 181 G C -1.248 173.420 174.900 -0.387 0.000 1.450 181 G CA -0.217 44.511 45.100 -0.619 0.000 0.790 181 G HN 1.886 nan 8.290 nan 0.000 0.496 182 A N -0.827 121.900 122.820 -0.155 0.000 2.520 182 A HA 0.951 5.271 4.320 0.000 0.000 0.298 182 A C -0.669 176.900 177.584 -0.026 0.000 1.051 182 A CA -0.161 51.825 52.037 -0.084 0.000 0.690 182 A CB 1.779 20.727 19.000 -0.087 0.000 1.281 182 A HN 2.285 nan 8.150 nan 0.000 0.402 183 V N -1.495 118.415 119.914 -0.008 0.000 2.789 183 V HA 1.016 5.137 4.120 0.000 0.000 0.311 183 V C -0.186 175.900 176.094 -0.014 0.000 1.073 183 V CA -0.265 62.034 62.300 -0.002 0.000 0.921 183 V CB 1.060 32.893 31.823 0.016 0.000 1.009 183 V HN 2.295 nan 8.190 nan 0.000 0.426 184 A N 3.812 126.622 122.820 -0.017 0.000 2.539 184 A HA 0.927 5.247 4.320 0.000 0.000 0.296 184 A C -1.609 175.966 177.584 -0.014 0.000 1.073 184 A CA -0.674 51.352 52.037 -0.020 0.000 0.700 184 A CB 1.984 20.974 19.000 -0.017 0.000 1.296 184 A HN 1.751 nan 8.150 nan 0.000 0.405 185 L N 2.262 123.479 121.223 -0.011 0.000 2.343 185 L HA 0.646 4.986 4.340 0.000 0.000 0.278 185 L C -0.590 176.290 176.870 0.016 0.000 0.996 185 L CA -0.367 54.477 54.840 0.007 0.000 0.831 185 L CB 1.343 43.411 42.059 0.014 0.000 1.232 185 L HN 0.864 nan 8.230 nan 0.000 0.413 186 D N 3.359 123.769 120.400 0.018 0.000 2.506 186 D HA 0.192 4.832 4.640 0.000 0.000 0.272 186 D C 0.931 177.250 176.300 0.031 0.000 1.214 186 D CA -0.399 53.614 54.000 0.021 0.000 1.067 186 D CB 0.583 41.391 40.800 0.013 0.000 1.117 186 D HN 0.506 nan 8.370 nan 0.000 0.578 187 L N -0.783 120.458 121.223 0.029 0.000 2.376 187 L HA -0.020 4.320 4.340 0.000 0.000 0.219 187 L C 0.886 177.774 176.870 0.029 0.000 1.133 187 L CA 0.890 55.750 54.840 0.033 0.000 0.816 187 L CB -0.305 41.771 42.059 0.029 0.000 0.933 187 L HN 0.348 nan 8.230 nan 0.000 0.449 188 D N -0.117 120.298 120.400 0.024 0.000 2.349 188 D HA 0.102 4.742 4.640 0.000 0.000 0.214 188 D C 1.524 177.839 176.300 0.025 0.000 1.063 188 D CA 0.894 54.907 54.000 0.021 0.000 0.847 188 D CB 0.819 41.628 40.800 0.015 0.000 0.933 188 D HN 0.326 nan 8.370 nan 0.000 0.513 189 G N 1.423 110.242 108.800 0.032 0.000 2.132 189 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 189 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 189 G C 0.103 175.023 174.900 0.034 0.000 0.989 189 G CA -0.442 44.683 45.100 0.041 0.000 0.676 189 G HN 0.171 nan 8.290 nan 0.000 0.522 190 N N 0.097 118.810 118.700 0.021 0.000 2.499 190 N HA 0.596 5.336 4.740 0.000 0.000 0.281 190 N C 0.259 175.773 175.510 0.006 0.000 1.098 190 N CA -0.043 53.013 53.050 0.009 0.000 0.979 190 N CB 1.395 39.883 38.487 0.001 0.000 1.121 190 N HN 0.311 nan 8.380 nan 0.000 0.466 191 L N 1.223 122.443 121.223 -0.004 0.000 2.325 191 L HA 0.778 5.118 4.340 0.000 0.000 0.278 191 L C 0.152 177.001 176.870 -0.035 0.000 1.023 191 L CA -0.671 54.161 54.840 -0.013 0.000 0.811 191 L CB 1.559 43.612 42.059 -0.010 0.000 1.249 191 L HN 0.514 nan 8.230 nan 0.000 0.431 192 A N 2.170 124.970 122.820 -0.033 0.000 2.594 192 A HA 0.980 5.301 4.320 0.000 0.000 0.291 192 A C -1.489 176.075 177.584 -0.033 0.000 1.105 192 A CA -0.321 51.691 52.037 -0.042 0.000 0.694 192 A CB 1.991 20.972 19.000 -0.031 0.000 1.291 192 A HN 0.777 nan 8.150 nan 0.000 0.410 193 A N -0.463 122.337 122.820 -0.032 0.000 2.572 193 A HA 1.022 5.342 4.320 0.000 0.000 0.295 193 A C -0.551 177.027 177.584 -0.009 0.000 1.072 193 A CA -0.002 52.029 52.037 -0.010 0.000 0.691 193 A CB 1.418 20.425 19.000 0.012 0.000 1.291 193 A HN 2.657 nan 8.150 nan 0.000 0.404 194 A N 0.374 123.189 122.820 -0.008 0.000 2.574 194 A HA 0.887 5.207 4.320 0.000 0.000 0.297 194 A C -0.685 176.886 177.584 -0.022 0.000 1.062 194 A CA -0.361 51.667 52.037 -0.015 0.000 0.686 194 A CB 1.524 20.506 19.000 -0.031 0.000 1.285 194 A HN 1.209 nan 8.150 nan 0.000 0.403 195 T N 0.957 115.503 114.554 -0.013 0.000 2.952 195 T HA 0.718 5.068 4.350 0.000 0.000 0.305 195 T C -0.698 173.986 174.700 -0.027 0.000 1.064 195 T CA -0.415 61.679 62.100 -0.011 0.000 1.008 195 T CB 1.612 70.507 68.868 0.045 0.000 1.078 195 T HN 1.044 nan 8.240 nan 0.000 0.459 196 S N 1.312 116.983 115.700 -0.048 0.000 2.546 196 S HA 0.866 5.336 4.470 0.000 0.000 0.274 196 S C -1.163 173.410 174.600 -0.045 0.000 1.121 196 S CA -0.440 57.729 58.200 -0.051 0.000 0.887 196 S CB 2.054 65.216 63.200 -0.064 0.000 1.094 196 S HN 0.828 nan 8.310 nan 0.000 0.474 197 T N 1.486 116.007 114.554 -0.055 0.000 2.889 197 T HA 0.577 4.927 4.350 0.000 0.000 0.315 197 T C 0.703 175.351 174.700 -0.087 0.000 1.291 197 T CA 0.146 62.217 62.100 -0.048 0.000 1.028 197 T CB 1.122 69.973 68.868 -0.028 0.000 1.235 197 T HN 0.776 nan 8.240 nan 0.000 0.491 198 G N 0.576 109.328 108.800 -0.079 0.000 2.887 198 G HA2 0.538 4.498 3.960 0.000 0.000 0.211 198 G HA3 0.538 4.498 3.960 0.000 0.000 0.211 198 G C 0.934 175.802 174.900 -0.053 0.000 1.152 198 G CA 0.571 45.603 45.100 -0.114 0.000 0.769 198 G HN 1.524 nan 8.290 nan 0.000 0.541 199 G N 0.034 108.818 108.800 -0.027 0.000 2.384 199 G HA2 0.127 4.087 3.960 0.000 0.000 0.200 199 G HA3 0.127 4.087 3.960 0.000 0.000 0.200 199 G C -0.228 174.679 174.900 0.013 0.000 1.205 199 G CA -0.210 44.886 45.100 -0.007 0.000 1.116 199 G HN 0.950 nan 8.290 nan 0.000 0.547 200 M N -0.852 118.763 119.600 0.025 0.000 2.535 200 M HA 0.750 5.230 4.480 0.000 0.000 0.314 200 M C -0.073 176.263 176.300 0.059 0.000 1.153 200 M CA -0.759 54.563 55.300 0.037 0.000 0.924 200 M CB 1.963 34.578 32.600 0.025 0.000 1.710 200 M HN 0.509 nan 8.290 nan 0.000 0.451 201 T N 2.847 117.444 114.554 0.071 0.000 2.908 201 T HA 0.026 4.376 4.350 0.000 0.000 0.301 201 T C 0.761 175.500 174.700 0.064 0.000 1.019 201 T CA 0.998 63.152 62.100 0.090 0.000 1.152 201 T CB -0.299 68.618 68.868 0.083 0.000 0.966 201 T HN 0.963 nan 8.240 nan 0.000 0.540 202 N N 1.106 119.849 118.700 0.072 0.000 2.829 202 N HA -0.166 4.574 4.740 0.000 0.000 0.250 202 N C 0.013 175.546 175.510 0.039 0.000 1.090 202 N CA 0.711 53.787 53.050 0.044 0.000 0.781 202 N CB -0.820 37.679 38.487 0.020 0.000 1.124 202 N HN 0.741 nan 8.380 nan 0.000 0.559 203 K N 0.653 121.081 120.400 0.047 0.000 2.436 203 K HA 0.037 4.357 4.320 0.000 0.000 0.275 203 K C 0.211 176.830 176.600 0.032 0.000 0.999 203 K CA -0.402 55.906 56.287 0.035 0.000 0.980 203 K CB 0.256 32.776 32.500 0.034 0.000 0.919 203 K HN 0.212 nan 8.250 nan 0.000 0.484 204 L N 7.371 128.609 121.223 0.025 0.000 2.562 204 L HA 0.111 4.451 4.340 0.000 0.000 0.271 204 L C -2.274 174.610 176.870 0.023 0.000 1.167 204 L CA -1.088 53.766 54.840 0.022 0.000 0.917 204 L CB 0.186 42.256 42.059 0.019 0.000 1.187 204 L HN 0.532 nan 8.230 nan 0.000 0.482 205 P HA 0.191 nan 4.420 nan 0.000 0.262 205 P C 0.606 177.918 177.300 0.021 0.000 1.182 205 P CA 0.958 64.073 63.100 0.025 0.000 0.761 205 P CB 0.617 32.335 31.700 0.030 0.000 0.795 206 G N 1.757 110.568 108.800 0.018 0.000 2.176 206 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 206 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 206 G C 0.370 175.276 174.900 0.011 0.000 0.986 206 G CA -0.496 44.613 45.100 0.014 0.000 0.643 206 G HN 0.702 nan 8.290 nan 0.000 0.522 207 R N 0.737 121.244 120.500 0.012 0.000 2.543 207 R HA 0.524 4.864 4.340 0.000 0.000 0.277 207 R C -0.697 175.607 176.300 0.007 0.000 1.074 207 R CA 0.157 56.264 56.100 0.011 0.000 1.076 207 R CB 0.953 31.261 30.300 0.014 0.000 0.993 207 R HN 0.280 nan 8.270 nan 0.000 0.459 208 V N 3.798 123.716 119.914 0.007 0.000 2.588 208 V HA 0.464 4.584 4.120 0.000 0.000 0.304 208 V C 0.837 176.936 176.094 0.008 0.000 1.042 208 V CA -0.581 61.722 62.300 0.004 0.000 0.877 208 V CB 1.725 33.549 31.823 0.002 0.000 0.996 208 V HN 0.978 nan 8.190 nan 0.000 0.425 209 G N 2.048 110.850 108.800 0.003 0.000 2.543 209 G HA2 0.272 4.232 3.960 0.000 0.000 0.267 209 G HA3 0.272 4.232 3.960 0.000 0.000 0.267 209 G C 0.718 175.626 174.900 0.014 0.000 1.406 209 G CA 0.399 45.502 45.100 0.005 0.000 1.048 209 G HN 0.733 nan 8.290 nan 0.000 0.548 210 D N -0.756 119.653 120.400 0.015 0.000 2.219 210 D HA -0.099 4.541 4.640 0.000 0.000 0.205 210 D C 2.153 178.472 176.300 0.032 0.000 0.970 210 D CA 1.249 55.275 54.000 0.045 0.000 0.851 210 D CB -0.386 40.461 40.800 0.078 0.000 0.943 210 D HN 0.205 nan 8.370 nan 0.000 0.488 211 S N 1.582 117.283 115.700 0.002 0.000 2.359 211 S HA -0.096 4.375 4.470 0.000 0.000 0.223 211 S C -0.807 173.805 174.600 0.021 0.000 1.039 211 S CA 1.700 59.905 58.200 0.009 0.000 1.042 211 S CB -0.997 62.198 63.200 -0.008 0.000 0.915 211 S HN 0.431 nan 8.310 nan 0.000 0.439 212 P HA 0.183 nan 4.420 nan 0.000 0.249 212 P C -0.433 176.882 177.300 0.024 0.000 1.229 212 P CA 0.398 63.505 63.100 0.012 0.000 0.788 212 P CB -0.171 31.529 31.700 -0.001 0.000 1.072 213 L N 0.525 121.770 121.223 0.038 0.000 2.262 213 L HA 0.297 4.637 4.340 0.000 0.000 0.288 213 L C 0.391 177.306 176.870 0.075 0.000 1.035 213 L CA -1.138 53.730 54.840 0.046 0.000 0.820 213 L CB 1.832 43.915 42.059 0.041 0.000 1.204 213 L HN -0.336 nan 8.230 nan 0.000 0.424 214 V N 3.782 123.742 119.914 0.077 0.000 2.644 214 V HA 0.064 4.184 4.120 0.000 0.000 0.305 214 V C 1.401 177.579 176.094 0.140 0.000 1.053 214 V CA 1.801 64.178 62.300 0.128 0.000 1.186 214 V CB 0.501 32.390 31.823 0.109 0.000 0.895 214 V HN 1.151 nan 8.190 nan 0.000 0.490 215 G N 3.743 112.680 108.800 0.228 0.000 2.284 215 G HA2 -0.263 3.697 3.960 0.000 0.000 0.247 215 G HA3 -0.263 3.697 3.960 0.000 0.000 0.247 215 G C 0.874 175.843 174.900 0.116 0.000 1.012 215 G CA 0.712 45.890 45.100 0.129 0.000 0.618 215 G HN 1.264 nan 8.290 nan 0.000 0.521 216 A N -0.044 122.849 122.820 0.122 0.000 1.896 216 A HA 0.618 4.938 4.320 0.000 0.000 0.213 216 A C 2.493 180.192 177.584 0.192 0.000 1.306 216 A CA 1.789 53.911 52.037 0.141 0.000 0.626 216 A CB -0.671 18.399 19.000 0.117 0.000 0.994 216 A HN 1.523 nan 8.150 nan 0.000 0.475 217 G N -2.218 106.673 108.800 0.152 0.000 3.020 217 G HA2 0.341 4.301 3.960 0.000 0.000 0.217 217 G HA3 0.341 4.301 3.960 0.000 0.000 0.217 217 G C 0.041 175.025 174.900 0.140 0.000 1.144 217 G CA 0.831 46.012 45.100 0.135 0.000 0.760 217 G HN 0.770 nan 8.290 nan 0.000 0.548 218 C N -0.625 118.771 119.300 0.160 0.000 2.931 218 C HA 0.764 5.225 4.460 0.000 0.000 0.370 218 C C -2.181 172.955 174.990 0.243 0.000 1.071 218 C CA -1.172 57.940 59.018 0.156 0.000 1.266 218 C CB 0.589 28.387 27.740 0.097 0.000 1.691 218 C HN 0.338 nan 8.230 nan 0.000 0.511 219 Y N 3.587 123.930 120.300 0.071 0.000 2.521 219 Y HA 0.693 5.244 4.550 0.000 0.000 0.326 219 Y C -0.937 174.998 175.900 0.058 0.000 1.176 219 Y CA 0.419 58.567 58.100 0.081 0.000 1.079 219 Y CB 1.519 40.050 38.460 0.120 0.000 1.341 219 Y HN 1.264 nan 8.280 nan 0.000 0.456 220 A N 4.530 126.829 122.820 -0.869 0.000 2.547 220 A HA 0.713 5.033 4.320 0.000 0.000 0.297 220 A C -2.043 175.169 177.584 -0.620 0.000 1.056 220 A CA -0.636 51.092 52.037 -0.515 0.000 0.688 220 A CB 1.753 20.614 19.000 -0.232 0.000 1.282 220 A HN 0.671 nan 8.150 nan 0.000 0.400 221 N N 1.287 119.814 118.700 -0.289 0.000 2.648 221 N HA 0.129 4.869 4.740 0.000 0.000 0.272 221 N C -0.292 175.191 175.510 -0.045 0.000 1.118 221 N CA -0.416 52.547 53.050 -0.145 0.000 0.973 221 N CB 1.313 39.790 38.487 -0.016 0.000 1.565 221 N HN 0.490 nan 8.380 nan 0.000 0.542 222 N N 1.828 120.504 118.700 -0.040 0.000 2.247 222 N HA -0.126 4.614 4.740 0.000 0.000 0.189 222 N C 1.329 176.815 175.510 -0.040 0.000 1.009 222 N CA 1.637 54.676 53.050 -0.017 0.000 0.872 222 N CB 0.066 38.543 38.487 -0.017 0.000 0.980 222 N HN 0.678 nan 8.380 nan 0.000 0.436 223 A N -0.874 121.904 122.820 -0.070 0.000 2.169 223 A HA 0.113 4.433 4.320 0.000 0.000 0.212 223 A C 1.866 179.334 177.584 -0.193 0.000 1.153 223 A CA 1.287 53.225 52.037 -0.164 0.000 0.756 223 A CB 0.018 18.962 19.000 -0.094 0.000 0.813 223 A HN 0.422 nan 8.150 nan 0.000 0.471 224 S N -2.929 112.750 115.700 -0.035 0.000 4.163 224 S HA 0.531 5.001 4.470 0.000 0.000 0.164 224 S C -0.044 174.631 174.600 0.125 0.000 0.896 224 S CA 0.462 58.690 58.200 0.047 0.000 1.125 224 S CB 0.325 63.516 63.200 -0.015 0.000 1.698 224 S HN 0.910 nan 8.310 nan 0.000 0.817 225 V N 0.599 120.563 119.914 0.085 0.000 3.120 225 V HA 0.796 4.916 4.120 0.000 0.000 0.303 225 V C -1.763 174.371 176.094 0.066 0.000 1.238 225 V CA -0.276 62.068 62.300 0.072 0.000 1.008 225 V CB 1.801 33.654 31.823 0.050 0.000 1.064 225 V HN 1.161 nan 8.190 nan 0.000 0.434 226 A N 4.166 127.010 122.820 0.040 0.000 2.330 226 A HA 0.912 5.232 4.320 0.000 0.000 0.327 226 A C -1.234 176.390 177.584 0.065 0.000 1.155 226 A CA -0.496 51.558 52.037 0.029 0.000 0.803 226 A CB 1.636 20.633 19.000 -0.004 0.000 1.208 226 A HN 1.175 nan 8.150 nan 0.000 0.477 227 V N 1.230 121.209 119.914 0.107 0.000 2.760 227 V HA 0.701 4.821 4.120 0.000 0.000 0.309 227 V C -0.094 176.080 176.094 0.134 0.000 1.077 227 V CA -0.492 61.882 62.300 0.122 0.000 0.910 227 V CB 1.985 33.895 31.823 0.145 0.000 1.008 227 V HN 0.938 nan 8.190 nan 0.000 0.424 228 S N 2.998 118.781 115.700 0.139 0.000 2.561 228 S HA 0.668 5.138 4.470 0.000 0.000 0.303 228 S C -0.610 174.100 174.600 0.184 0.000 1.110 228 S CA -0.320 57.987 58.200 0.179 0.000 1.034 228 S CB 0.984 64.293 63.200 0.182 0.000 1.010 228 S HN 0.831 nan 8.310 nan 0.000 0.482 229 C N 2.240 121.628 119.300 0.145 0.000 2.401 229 C HA 0.945 5.405 4.460 0.000 0.000 0.356 229 C C 0.346 175.224 174.990 -0.187 0.000 1.192 229 C CA -0.518 58.513 59.018 0.021 0.000 2.028 229 C CB 1.381 29.225 27.740 0.172 0.000 2.344 229 C HN 0.864 nan 8.230 nan 0.000 0.525 230 T N 0.267 114.577 114.554 -0.406 0.000 3.109 230 T HA 0.689 5.039 4.350 0.000 0.000 0.311 230 T C -0.384 173.970 174.700 -0.576 0.000 1.011 230 T CA 0.637 62.486 62.100 -0.419 0.000 1.026 230 T CB 0.749 69.415 68.868 -0.337 0.000 1.047 230 T HN 1.477 nan 8.240 nan 0.000 0.448 231 G N 1.998 110.398 108.800 -0.667 0.000 2.336 231 G HA2 0.333 4.293 3.960 0.000 0.000 0.286 231 G HA3 0.333 4.293 3.960 0.000 0.000 0.286 231 G C -0.798 173.874 174.900 -0.381 0.000 1.269 231 G CA -0.480 44.272 45.100 -0.580 0.000 0.873 231 G HN 0.677 nan 8.290 nan 0.000 0.494 232 T N 1.758 116.266 114.554 -0.076 0.000 2.759 232 T HA 0.374 4.724 4.350 0.000 0.000 0.273 232 T C 1.769 176.523 174.700 0.091 0.000 0.938 232 T CA 0.992 63.132 62.100 0.066 0.000 1.197 232 T CB 0.652 69.630 68.868 0.184 0.000 0.887 232 T HN 1.147 nan 8.240 nan 0.000 0.540 233 G N 3.147 111.949 108.800 0.004 0.000 2.440 233 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 233 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 233 G C 1.432 176.405 174.900 0.122 0.000 1.154 233 G CA 0.511 45.620 45.100 0.016 0.000 0.767 233 G HN 0.577 nan 8.290 nan 0.000 0.552 234 E N -0.144 120.120 120.200 0.105 0.000 2.106 234 E HA -0.025 4.325 4.350 0.000 0.000 0.192 234 E C 2.758 179.427 176.600 0.116 0.000 0.984 234 E CA 0.552 57.006 56.400 0.091 0.000 0.806 234 E CB -0.275 29.463 29.700 0.063 0.000 0.750 234 E HN 0.286 nan 8.360 nan 0.000 0.458 235 V N 0.141 120.152 119.914 0.163 0.000 2.453 235 V HA -0.168 3.952 4.120 0.000 0.000 0.247 235 V C 1.634 177.800 176.094 0.121 0.000 1.048 235 V CA 1.254 63.625 62.300 0.119 0.000 1.049 235 V CB -0.443 31.436 31.823 0.094 0.000 0.672 235 V HN 0.196 nan 8.190 nan 0.000 0.457 236 F N -0.118 119.838 119.950 0.010 0.000 2.234 236 F HA -0.075 4.452 4.527 0.000 0.000 0.299 236 F C 2.069 177.878 175.800 0.014 0.000 1.087 236 F CA 1.204 59.211 58.000 0.012 0.000 1.340 236 F CB -0.618 38.391 39.000 0.015 0.000 1.031 236 F HN 0.088 nan 8.300 nan 0.000 0.500 237 I N -0.254 120.430 120.570 0.190 0.000 2.133 237 I HA -0.278 3.892 4.170 0.000 0.000 0.238 237 I C 2.423 178.574 176.117 0.056 0.000 1.074 237 I CA 1.323 62.685 61.300 0.102 0.000 1.342 237 I CB -0.413 37.633 38.000 0.076 0.000 1.053 237 I HN -0.044 nan 8.210 nan 0.000 0.404 238 R N 0.692 121.219 120.500 0.046 0.000 2.127 238 R HA -0.103 4.237 4.340 0.000 0.000 0.238 238 R C 2.042 178.344 176.300 0.002 0.000 1.134 238 R CA 1.425 57.537 56.100 0.020 0.000 0.975 238 R CB -0.360 29.951 30.300 0.018 0.000 0.865 238 R HN 0.383 nan 8.270 nan 0.000 0.447 239 A N 0.467 123.279 122.820 -0.013 0.000 2.238 239 A HA 0.143 4.463 4.320 0.000 0.000 0.210 239 A C 0.316 177.885 177.584 -0.026 0.000 1.179 239 A CA -0.201 51.810 52.037 -0.043 0.000 0.827 239 A CB 0.367 19.301 19.000 -0.110 0.000 0.856 239 A HN 0.181 nan 8.150 nan 0.000 0.488 240 L N -1.816 119.411 121.223 0.007 0.000 3.762 240 L HA -0.306 4.034 4.340 0.000 0.000 0.460 240 L C 1.766 178.653 176.870 0.028 0.000 1.255 240 L CA 0.729 55.589 54.840 0.033 0.000 0.783 240 L CB -2.998 39.083 42.059 0.035 0.000 1.600 240 L HN 0.532 nan 8.230 nan 0.000 0.862 241 A N 0.542 123.367 122.820 0.009 0.000 1.873 241 A HA -0.119 4.201 4.320 0.000 0.000 0.218 241 A C 2.342 179.936 177.584 0.017 0.000 1.193 241 A CA 2.846 54.855 52.037 -0.047 0.000 0.629 241 A CB -0.197 18.711 19.000 -0.154 0.000 0.826 241 A HN 0.851 nan 8.150 nan 0.000 0.447 242 A N -1.882 120.999 122.820 0.101 0.000 1.883 242 A HA -0.170 4.150 4.320 0.000 0.000 0.217 242 A C 2.206 179.794 177.584 0.005 0.000 1.186 242 A CA 1.847 53.952 52.037 0.113 0.000 0.624 242 A CB -0.888 18.238 19.000 0.210 0.000 0.822 242 A HN 0.770 nan 8.150 nan 0.000 0.444 243 Y N 0.492 120.657 120.300 -0.225 0.000 2.293 243 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 243 Y C 1.973 177.693 175.900 -0.299 0.000 1.137 243 Y CA 1.767 59.562 58.100 -0.510 0.000 1.202 243 Y CB -0.223 37.925 38.460 -0.521 0.000 0.990 243 Y HN 0.447 nan 8.280 nan 0.000 0.537 244 D N -0.235 120.094 120.400 -0.118 0.000 2.178 244 D HA -0.167 4.473 4.640 0.000 0.000 0.202 244 D C 2.071 178.255 176.300 -0.194 0.000 0.974 244 D CA 1.158 55.083 54.000 -0.126 0.000 0.841 244 D CB -0.125 40.642 40.800 -0.055 0.000 0.953 244 D HN 0.306 nan 8.370 nan 0.000 0.478 245 I N 0.896 121.365 120.570 -0.168 0.000 2.127 245 I HA -0.257 3.913 4.170 0.000 0.000 0.241 245 I C 2.462 178.447 176.117 -0.220 0.000 1.075 245 I CA 1.275 62.488 61.300 -0.145 0.000 1.334 245 I CB -1.435 36.523 38.000 -0.071 0.000 1.040 245 I HN 0.033 nan 8.210 nan 0.000 0.405 246 A N 0.933 123.552 122.820 -0.336 0.000 1.883 246 A HA -0.146 4.174 4.320 0.000 0.000 0.217 246 A C 2.575 179.794 177.584 -0.609 0.000 1.186 246 A CA 2.280 54.055 52.037 -0.437 0.000 0.624 246 A CB -0.856 17.796 19.000 -0.580 0.000 0.822 246 A HN 0.446 nan 8.150 nan 0.000 0.444 247 A N -0.544 121.796 122.820 -0.799 0.000 1.898 247 A HA 0.020 4.340 4.320 0.000 0.000 0.216 247 A C 2.171 179.524 177.584 -0.385 0.000 1.181 247 A CA 1.415 53.010 52.037 -0.737 0.000 0.620 247 A CB -0.568 18.169 19.000 -0.437 0.000 0.819 247 A HN 0.463 nan 8.150 nan 0.000 0.442 248 L N -1.270 119.809 121.223 -0.239 0.000 2.083 248 L HA -0.195 4.146 4.340 0.000 0.000 0.209 248 L C 2.853 179.656 176.870 -0.113 0.000 1.083 248 L CA 1.379 56.147 54.840 -0.120 0.000 0.752 248 L CB -0.402 41.600 42.059 -0.095 0.000 0.899 248 L HN 0.435 nan 8.230 nan 0.000 0.433 249 M N -0.847 118.662 119.600 -0.152 0.000 2.081 249 M HA -0.201 4.279 4.480 0.000 0.000 0.261 249 M C 1.978 178.206 176.300 -0.120 0.000 1.075 249 M CA 1.640 56.875 55.300 -0.108 0.000 1.133 249 M CB -0.444 32.101 32.600 -0.092 0.000 1.330 249 M HN 0.112 nan 8.290 nan 0.000 0.414 250 D N -0.427 119.829 120.400 -0.240 0.000 2.103 250 D HA -0.177 4.464 4.640 0.000 0.000 0.190 250 D C 1.666 177.889 176.300 -0.129 0.000 0.997 250 D CA 1.855 55.685 54.000 -0.283 0.000 0.833 250 D CB 0.016 40.444 40.800 -0.620 0.000 0.961 250 D HN 0.332 nan 8.370 nan 0.000 0.447 251 Y N -0.965 119.305 120.300 -0.049 0.000 2.479 251 Y HA 0.344 4.894 4.550 0.000 0.000 0.283 251 Y C 2.383 178.267 175.900 -0.026 0.000 1.109 251 Y CA 0.509 58.591 58.100 -0.029 0.000 1.239 251 Y CB -0.645 37.801 38.460 -0.023 0.000 1.108 251 Y HN -0.014 nan 8.280 nan 0.000 0.548 252 G N -0.804 108.050 108.800 0.091 0.000 2.551 252 G HA2 0.258 4.218 3.960 0.000 0.000 0.216 252 G HA3 0.258 4.218 3.960 0.000 0.000 0.216 252 G C 1.606 176.519 174.900 0.022 0.000 1.137 252 G CA 0.562 45.689 45.100 0.045 0.000 0.798 252 G HN 0.566 nan 8.290 nan 0.000 0.536 253 G N -0.475 108.331 108.800 0.010 0.000 2.159 253 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 253 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 253 G C 0.435 175.331 174.900 -0.007 0.000 0.977 253 G CA 0.327 45.431 45.100 0.007 0.000 0.652 253 G HN 0.483 nan 8.290 nan 0.000 0.531 254 L N 1.507 122.718 121.223 -0.020 0.000 2.436 254 L HA 0.493 4.833 4.340 0.000 0.000 0.265 254 L C 1.581 178.434 176.870 -0.029 0.000 1.168 254 L CA 0.045 54.869 54.840 -0.026 0.000 0.815 254 L CB 0.876 42.914 42.059 -0.036 0.000 1.109 254 L HN 0.454 nan 8.230 nan 0.000 0.462 255 S N 1.201 116.883 115.700 -0.029 0.000 2.608 255 S HA 0.084 4.555 4.470 0.000 0.000 0.261 255 S C 0.821 175.396 174.600 -0.042 0.000 1.314 255 S CA -0.647 57.533 58.200 -0.033 0.000 0.992 255 S CB 0.984 64.164 63.200 -0.033 0.000 0.935 255 S HN 0.572 nan 8.310 nan 0.000 0.564 256 L N 1.386 122.581 121.223 -0.046 0.000 2.079 256 L HA 0.037 4.377 4.340 0.000 0.000 0.210 256 L C 2.555 179.393 176.870 -0.054 0.000 1.081 256 L CA 2.381 57.190 54.840 -0.051 0.000 0.752 256 L CB -1.510 40.515 42.059 -0.056 0.000 0.896 256 L HN 0.928 nan 8.230 nan 0.000 0.433 257 A N -0.671 122.117 122.820 -0.054 0.000 1.873 257 A HA -0.212 4.108 4.320 0.000 0.000 0.215 257 A C 2.144 179.698 177.584 -0.051 0.000 1.186 257 A CA 1.721 53.725 52.037 -0.056 0.000 0.616 257 A CB -0.661 18.307 19.000 -0.053 0.000 0.823 257 A HN 0.590 nan 8.150 nan 0.000 0.442 258 E N -0.094 120.078 120.200 -0.046 0.000 2.110 258 E HA -0.106 4.244 4.350 0.000 0.000 0.193 258 E C 2.255 178.826 176.600 -0.049 0.000 0.988 258 E CA 1.017 57.391 56.400 -0.044 0.000 0.804 258 E CB -0.305 29.373 29.700 -0.037 0.000 0.745 258 E HN 0.618 nan 8.360 nan 0.000 0.458 259 A N 0.657 123.446 122.820 -0.052 0.000 1.898 259 A HA -0.185 4.135 4.320 0.000 0.000 0.216 259 A C 2.392 179.940 177.584 -0.061 0.000 1.181 259 A CA 1.155 53.156 52.037 -0.060 0.000 0.620 259 A CB -0.836 18.123 19.000 -0.068 0.000 0.819 259 A HN 0.366 nan 8.150 nan 0.000 0.442 260 C N -1.185 118.082 119.300 -0.056 0.000 2.453 260 C HA -0.047 4.413 4.460 0.000 0.000 0.277 260 C C 2.714 177.669 174.990 -0.058 0.000 1.262 260 C CA 1.370 60.357 59.018 -0.052 0.000 1.718 260 C CB -0.941 26.771 27.740 -0.047 0.000 2.031 260 C HN 0.782 nan 8.230 nan 0.000 0.480 261 E N 1.227 121.392 120.200 -0.059 0.000 2.058 261 E HA -0.245 4.106 4.350 0.000 0.000 0.194 261 E C 2.241 178.804 176.600 -0.061 0.000 0.997 261 E CA 1.682 58.046 56.400 -0.061 0.000 0.801 261 E CB -0.253 29.414 29.700 -0.056 0.000 0.746 261 E HN 0.430 nan 8.360 nan 0.000 0.450 262 R N -0.218 120.247 120.500 -0.058 0.000 2.083 262 R HA -0.090 4.251 4.340 0.000 0.000 0.237 262 R C 2.172 178.429 176.300 -0.072 0.000 1.137 262 R CA 1.914 57.979 56.100 -0.059 0.000 0.951 262 R CB -0.851 29.417 30.300 -0.054 0.000 0.851 262 R HN 0.204 nan 8.270 nan 0.000 0.434 263 V N -0.757 119.108 119.914 -0.082 0.000 2.302 263 V HA -0.124 3.996 4.120 0.000 0.000 0.243 263 V C 2.200 178.215 176.094 -0.131 0.000 1.036 263 V CA 1.664 63.898 62.300 -0.111 0.000 1.020 263 V CB -0.187 31.566 31.823 -0.116 0.000 0.657 263 V HN 0.195 nan 8.190 nan 0.000 0.453 264 V N -0.744 119.110 119.914 -0.100 0.000 2.649 264 V HA -0.078 4.043 4.120 0.000 0.000 0.248 264 V C 2.120 178.174 176.094 -0.067 0.000 1.054 264 V CA 1.247 63.498 62.300 -0.081 0.000 1.073 264 V CB -0.303 31.506 31.823 -0.024 0.000 0.699 264 V HN 0.399 nan 8.190 nan 0.000 0.463 265 M N -0.899 118.660 119.600 -0.069 0.000 2.465 265 M HA 0.188 4.668 4.480 0.000 0.000 0.249 265 M C 1.544 177.810 176.300 -0.057 0.000 1.130 265 M CA 0.816 56.077 55.300 -0.064 0.000 1.067 265 M CB -0.322 32.235 32.600 -0.072 0.000 1.394 265 M HN 0.431 nan 8.290 nan 0.000 0.483 266 E N -0.337 119.826 120.200 -0.061 0.000 2.629 266 E HA 0.057 4.408 4.350 0.000 0.000 0.197 266 E C 1.715 178.280 176.600 -0.059 0.000 0.955 266 E CA 0.007 56.375 56.400 -0.053 0.000 1.191 266 E CB 0.651 30.322 29.700 -0.049 0.000 1.175 266 E HN 0.224 nan 8.360 nan 0.000 0.501 267 K N 1.549 121.904 120.400 -0.074 0.000 1.991 267 K HA -0.027 4.293 4.320 0.000 0.000 0.207 267 K C 2.211 178.753 176.600 -0.098 0.000 1.045 267 K CA 0.888 57.127 56.287 -0.080 0.000 0.937 267 K CB -0.030 32.415 32.500 -0.091 0.000 0.720 267 K HN -0.015 nan 8.250 nan 0.000 0.438 268 L N 0.651 121.788 121.223 -0.144 0.000 2.012 268 L HA -0.129 4.211 4.340 0.000 0.000 0.210 268 L C -0.824 175.996 176.870 -0.084 0.000 1.073 268 L CA 1.226 55.961 54.840 -0.176 0.000 0.748 268 L CB -1.293 40.566 42.059 -0.334 0.000 0.891 268 L HN 0.216 nan 8.230 nan 0.000 0.431 269 P HA -0.122 nan 4.420 nan 0.000 0.218 269 P C 1.451 178.739 177.300 -0.021 0.000 1.149 269 P CA 1.568 64.655 63.100 -0.021 0.000 0.817 269 P CB -0.010 31.679 31.700 -0.019 0.000 0.785 270 A N -0.242 122.559 122.820 -0.032 0.000 1.933 270 A HA -0.144 4.176 4.320 0.000 0.000 0.218 270 A C 2.049 179.621 177.584 -0.020 0.000 1.175 270 A CA 1.356 53.378 52.037 -0.025 0.000 0.628 270 A CB -1.655 17.327 19.000 -0.030 0.000 0.814 270 A HN 0.155 nan 8.150 nan 0.000 0.444 271 L N -1.284 119.922 121.223 -0.028 0.000 2.610 271 L HA 0.143 4.484 4.340 0.000 0.000 0.232 271 L C 1.579 178.449 176.870 -0.001 0.000 1.149 271 L CA 0.549 55.378 54.840 -0.018 0.000 0.872 271 L CB -0.286 41.755 42.059 -0.030 0.000 0.992 271 L HN 0.619 nan 8.230 nan 0.000 0.447 272 G N -0.055 108.747 108.800 0.003 0.000 2.131 272 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 272 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 272 G C 0.354 175.279 174.900 0.042 0.000 0.990 272 G CA -0.227 44.885 45.100 0.020 0.000 0.671 272 G HN 0.498 nan 8.290 nan 0.000 0.521 273 G N -0.246 108.580 108.800 0.044 0.000 2.371 273 G HA2 0.756 4.716 3.960 0.000 0.000 0.326 273 G HA3 0.756 4.716 3.960 0.000 0.000 0.326 273 G C 0.056 175.036 174.900 0.134 0.000 1.127 273 G CA 0.623 45.788 45.100 0.109 0.000 0.885 273 G HN 1.556 nan 8.290 nan 0.000 0.477 274 S N 0.906 116.721 115.700 0.193 0.000 2.513 274 S HA 0.957 5.427 4.470 0.000 0.000 0.299 274 S C 0.280 175.034 174.600 0.257 0.000 1.087 274 S CA 0.308 58.614 58.200 0.177 0.000 1.012 274 S CB 2.083 65.346 63.200 0.105 0.000 1.044 274 S HN 2.162 nan 8.310 nan 0.000 0.485 275 G N 1.033 109.986 108.800 0.255 0.000 2.403 275 G HA2 0.538 4.498 3.960 0.000 0.000 0.223 275 G HA3 0.538 4.498 3.960 0.000 0.000 0.223 275 G C -0.277 174.790 174.900 0.279 0.000 1.287 275 G CA 0.018 45.242 45.100 0.206 0.000 0.982 275 G HN 1.850 nan 8.290 nan 0.000 0.471 276 G N -1.534 107.410 108.800 0.241 0.000 2.554 276 G HA2 0.888 4.849 3.960 0.000 0.000 0.306 276 G HA3 0.888 4.849 3.960 0.000 0.000 0.306 276 G C -1.580 173.404 174.900 0.141 0.000 1.320 276 G CA 0.559 45.793 45.100 0.222 0.000 0.800 276 G HN 2.076 nan 8.290 nan 0.000 0.481 277 L N -1.850 119.424 121.223 0.085 0.000 2.720 277 L HA 0.880 5.221 4.340 0.000 0.000 0.261 277 L C -0.759 176.132 176.870 0.034 0.000 1.046 277 L CA -1.240 53.618 54.840 0.030 0.000 0.886 277 L CB 1.634 43.770 42.059 0.129 0.000 1.493 277 L HN 0.924 nan 8.230 nan 0.000 0.407 278 I N -0.862 119.748 120.570 0.066 0.000 2.530 278 I HA 1.027 5.198 4.170 0.000 0.000 0.297 278 I C -0.494 175.657 176.117 0.056 0.000 1.011 278 I CA -0.869 60.476 61.300 0.075 0.000 1.107 278 I CB 1.846 39.921 38.000 0.125 0.000 1.285 278 I HN 0.985 nan 8.210 nan 0.000 0.436 279 A N 6.732 129.558 122.820 0.010 0.000 2.455 279 A HA 0.848 5.169 4.320 0.000 0.000 0.300 279 A C -1.102 176.460 177.584 -0.036 0.000 1.040 279 A CA -0.519 51.518 52.037 0.001 0.000 0.697 279 A CB 1.441 20.442 19.000 0.002 0.000 1.265 279 A HN 0.743 nan 8.150 nan 0.000 0.407 280 I N 2.403 122.959 120.570 -0.024 0.000 2.465 280 I HA 0.373 4.543 4.170 0.000 0.000 0.291 280 I C -0.654 175.454 176.117 -0.016 0.000 1.014 280 I CA -0.693 60.583 61.300 -0.042 0.000 1.093 280 I CB 2.243 40.214 38.000 -0.050 0.000 1.267 280 I HN 0.853 nan 8.210 nan 0.000 0.431 281 D N 2.758 123.141 120.400 -0.029 0.000 2.437 281 D HA 0.111 4.751 4.640 0.000 0.000 0.259 281 D C 0.863 177.151 176.300 -0.020 0.000 1.118 281 D CA -0.320 53.672 54.000 -0.013 0.000 1.017 281 D CB 0.493 41.267 40.800 -0.043 0.000 1.120 281 D HN 0.702 nan 8.370 nan 0.000 0.541 282 H N -2.066 117.002 119.070 -0.004 0.000 2.521 282 H HA 0.128 4.684 4.556 0.000 0.000 0.286 282 H C 0.665 176.001 175.328 0.014 0.000 1.034 282 H CA 1.021 57.071 56.048 0.003 0.000 1.278 282 H CB -0.154 29.607 29.762 -0.001 0.000 1.386 282 H HN 0.488 nan 8.280 nan 0.000 0.567 283 E N 0.450 120.336 120.200 -0.524 0.000 2.489 283 E HA 0.101 4.451 4.350 0.000 0.000 0.193 283 E C 1.138 177.683 176.600 -0.092 0.000 1.057 283 E CA 0.180 56.395 56.400 -0.309 0.000 0.866 283 E CB 0.317 29.800 29.700 -0.362 0.000 0.916 283 E HN 0.779 nan 8.360 nan 0.000 0.500 284 G N 2.141 110.918 108.800 -0.039 0.000 2.162 284 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 284 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 284 G C 0.038 174.994 174.900 0.093 0.000 0.976 284 G CA -0.088 45.051 45.100 0.065 0.000 0.655 284 G HN 0.220 nan 8.290 nan 0.000 0.533 285 N N -0.168 118.533 118.700 0.002 0.000 2.458 285 N HA 0.328 5.068 4.740 0.000 0.000 0.258 285 N C -0.069 175.399 175.510 -0.071 0.000 1.219 285 N CA 0.654 53.695 53.050 -0.016 0.000 0.902 285 N CB 2.242 40.694 38.487 -0.058 0.000 1.076 285 N HN 0.394 nan 8.380 nan 0.000 0.455 286 V N 0.383 120.215 119.914 -0.136 0.000 2.735 286 V HA 0.818 4.938 4.120 0.000 0.000 0.310 286 V C -1.091 174.841 176.094 -0.269 0.000 1.061 286 V CA -0.558 61.604 62.300 -0.231 0.000 0.913 286 V CB 1.603 33.213 31.823 -0.354 0.000 1.005 286 V HN 0.799 nan 8.190 nan 0.000 0.428 287 A N 5.739 128.438 122.820 -0.203 0.000 2.486 287 A HA 0.867 5.187 4.320 0.000 0.000 0.300 287 A C -1.558 175.964 177.584 -0.103 0.000 1.048 287 A CA -0.476 51.462 52.037 -0.164 0.000 0.696 287 A CB 1.783 20.722 19.000 -0.101 0.000 1.278 287 A HN 0.939 nan 8.150 nan 0.000 0.405 288 L N 3.053 124.239 121.223 -0.063 0.000 2.732 288 L HA 0.338 4.679 4.340 0.000 0.000 0.246 288 L C -2.354 174.611 176.870 0.159 0.000 1.407 288 L CA -0.927 53.945 54.840 0.053 0.000 0.861 288 L CB 0.987 43.094 42.059 0.081 0.000 1.161 288 L HN 0.442 nan 8.230 nan 0.000 0.510 289 P HA 0.386 nan 4.420 nan 0.000 0.275 289 P C -0.896 176.539 177.300 0.224 0.000 1.228 289 P CA -0.116 63.020 63.100 0.060 0.000 0.786 289 P CB 1.065 32.762 31.700 -0.006 0.000 0.927 290 F N -0.029 119.916 119.950 -0.008 0.000 2.619 290 F HA 0.484 5.012 4.527 0.000 0.000 0.308 290 F C 0.326 176.129 175.800 0.005 0.000 1.097 290 F CA -1.365 56.636 58.000 0.002 0.000 0.953 290 F CB 0.431 39.421 39.000 -0.015 0.000 1.287 290 F HN 0.167 nan 8.300 nan 0.000 0.446 291 N N -1.078 117.671 118.700 0.082 0.000 2.280 291 N HA 0.119 4.859 4.740 0.000 0.000 0.192 291 N C 0.090 175.651 175.510 0.085 0.000 1.109 291 N CA 0.402 53.457 53.050 0.009 0.000 0.855 291 N CB -0.217 38.282 38.487 0.019 0.000 0.974 291 N HN 0.782 nan 8.380 nan 0.000 0.482 292 T N -3.137 111.560 114.554 0.238 0.000 2.849 292 T HA 0.278 4.628 4.350 0.000 0.000 0.276 292 T C 0.887 175.760 174.700 0.288 0.000 0.971 292 T CA -0.664 61.570 62.100 0.223 0.000 0.949 292 T CB 1.373 70.350 68.868 0.182 0.000 1.093 292 T HN -0.003 nan 8.240 nan 0.000 0.545 293 E N 0.317 120.628 120.200 0.185 0.000 2.077 293 E HA 0.093 4.443 4.350 0.000 0.000 0.193 293 E C 0.931 177.705 176.600 0.290 0.000 0.989 293 E CA 1.011 57.529 56.400 0.197 0.000 0.800 293 E CB -0.232 29.539 29.700 0.120 0.000 0.746 293 E HN 0.814 nan 8.360 nan 0.000 0.452 294 G N -0.115 108.734 108.800 0.081 0.000 2.696 294 G HA2 0.559 4.519 3.960 0.000 0.000 0.295 294 G HA3 0.559 4.519 3.960 0.000 0.000 0.295 294 G C -1.500 172.961 174.900 -0.731 0.000 1.398 294 G CA -0.656 44.269 45.100 -0.292 0.000 0.920 294 G HN 0.009 nan 8.290 nan 0.000 0.492 295 M N 1.539 120.429 119.600 -1.182 0.000 2.183 295 M HA 0.421 4.901 4.480 0.000 0.000 0.277 295 M C -1.572 174.383 176.300 -0.576 0.000 0.995 295 M CA -0.782 53.976 55.300 -0.903 0.000 0.969 295 M CB 1.530 33.503 32.600 -1.046 0.000 1.659 295 M HN 0.512 nan 8.290 nan 0.000 0.462 296 Y N 5.013 125.162 120.300 -0.251 0.000 2.650 296 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 296 Y C 0.556 176.401 175.900 -0.093 0.000 1.165 296 Y CA 0.531 58.557 58.100 -0.124 0.000 1.473 296 Y CB 0.169 38.658 38.460 0.049 0.000 1.224 296 Y HN 0.518 nan 8.280 nan 0.000 0.533 297 R N 1.554 122.105 120.500 0.084 0.000 2.663 297 R HA 0.965 5.305 4.340 0.000 0.000 0.267 297 R C -2.069 174.295 176.300 0.107 0.000 1.038 297 R CA -1.134 55.017 56.100 0.085 0.000 0.886 297 R CB 1.569 31.912 30.300 0.073 0.000 1.249 297 R HN 0.585 nan 8.270 nan 0.000 0.463 298 A N 1.967 124.863 122.820 0.126 0.000 2.606 298 A HA 0.812 5.132 4.320 0.000 0.000 0.293 298 A C -1.953 175.761 177.584 0.217 0.000 1.082 298 A CA -0.675 51.424 52.037 0.103 0.000 0.685 298 A CB 1.681 20.683 19.000 0.004 0.000 1.284 298 A HN 0.834 nan 8.150 nan 0.000 0.408 299 W N 0.058 121.347 121.300 -0.019 0.000 3.146 299 W HA 0.744 5.404 4.660 0.000 0.000 0.319 299 W C -0.490 176.000 176.519 -0.049 0.000 1.258 299 W CA -0.813 56.499 57.345 -0.054 0.000 1.189 299 W CB 1.096 30.517 29.460 -0.065 0.000 1.412 299 W HN 1.757 nan 8.180 nan 0.000 0.567 300 G N 1.132 109.989 108.800 0.095 0.000 2.716 300 G HA2 0.463 4.423 3.960 0.000 0.000 0.299 300 G HA3 0.463 4.423 3.960 0.000 0.000 0.299 300 G C -2.359 172.555 174.900 0.023 0.000 1.450 300 G CA -0.964 44.125 45.100 -0.019 0.000 0.968 300 G HN 0.438 nan 8.290 nan 0.000 0.566 301 Y N 1.165 121.564 120.300 0.165 0.000 2.578 301 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 301 Y C 1.413 177.346 175.900 0.056 0.000 1.231 301 Y CA 1.010 59.181 58.100 0.119 0.000 1.461 301 Y CB 0.914 39.449 38.460 0.124 0.000 1.323 301 Y HN 0.796 nan 8.280 nan 0.000 0.590 302 A N 2.161 125.091 122.820 0.184 0.000 2.567 302 A HA 0.364 4.684 4.320 0.000 0.000 0.240 302 A C 1.348 178.995 177.584 0.106 0.000 1.053 302 A CA 0.548 52.651 52.037 0.110 0.000 0.755 302 A CB -1.085 17.969 19.000 0.089 0.000 0.978 302 A HN 1.559 nan 8.150 nan 0.000 0.507 303 G N 1.462 110.301 108.800 0.066 0.000 2.143 303 G HA2 -0.167 3.793 3.960 0.000 0.000 0.248 303 G HA3 -0.167 3.793 3.960 0.000 0.000 0.248 303 G C -0.159 174.770 174.900 0.048 0.000 0.991 303 G CA 0.649 45.778 45.100 0.048 0.000 0.689 303 G HN 1.111 nan 8.290 nan 0.000 0.522 304 D N -1.408 119.028 120.400 0.060 0.000 2.592 304 D HA 0.669 5.309 4.640 0.000 0.000 0.263 304 D C 0.202 176.506 176.300 0.007 0.000 1.132 304 D CA 0.408 54.436 54.000 0.046 0.000 0.996 304 D CB 1.526 42.385 40.800 0.099 0.000 1.442 304 D HN 0.082 nan 8.370 nan 0.000 0.486 305 T N 1.224 115.764 114.554 -0.024 0.000 2.832 305 T HA 0.473 4.823 4.350 0.000 0.000 0.296 305 T C -2.261 172.351 174.700 -0.147 0.000 0.968 305 T CA -1.260 60.801 62.100 -0.066 0.000 1.107 305 T CB 0.726 69.559 68.868 -0.057 0.000 0.916 305 T HN 0.158 nan 8.240 nan 0.000 0.517 306 P HA 0.272 nan 4.420 nan 0.000 0.272 306 P C -0.777 176.291 177.300 -0.386 0.000 1.230 306 P CA -0.341 62.593 63.100 -0.278 0.000 0.788 306 P CB 0.568 32.166 31.700 -0.169 0.000 0.949 307 T N 1.011 115.171 114.554 -0.655 0.000 2.807 307 T HA 0.532 4.883 4.350 0.000 0.000 0.279 307 T C -0.037 174.458 174.700 -0.343 0.000 0.993 307 T CA -0.382 61.377 62.100 -0.569 0.000 0.970 307 T CB 1.108 69.442 68.868 -0.891 0.000 0.950 307 T HN 0.546 nan 8.240 nan 0.000 0.441 308 T N -0.119 114.357 114.554 -0.129 0.000 2.924 308 T HA 0.896 5.246 4.350 0.000 0.000 0.291 308 T C -0.101 174.624 174.700 0.043 0.000 1.045 308 T CA -0.924 61.164 62.100 -0.020 0.000 1.015 308 T CB 2.088 70.957 68.868 0.003 0.000 1.103 308 T HN 0.822 nan 8.240 nan 0.000 0.496 309 G N -0.120 108.719 108.800 0.066 0.000 2.698 309 G HA2 0.624 4.584 3.960 0.000 0.000 0.293 309 G HA3 0.624 4.584 3.960 0.000 0.000 0.293 309 G C -0.305 174.561 174.900 -0.058 0.000 1.437 309 G CA -0.902 44.228 45.100 0.049 0.000 0.852 309 G HN 0.753 nan 8.290 nan 0.000 0.499 310 I N -0.927 119.520 120.570 -0.205 0.000 3.873 310 I HA 0.241 4.411 4.170 0.000 0.000 0.284 310 I C 0.010 175.749 176.117 -0.630 0.000 1.186 310 I CA -0.059 60.902 61.300 -0.565 0.000 1.362 310 I CB 0.316 37.791 38.000 -0.876 0.000 1.432 310 I HN 0.369 nan 8.210 nan 0.000 0.454 311 Y N 1.331 121.623 120.300 -0.012 0.000 2.593 311 Y HA 0.469 5.019 4.550 0.000 0.000 0.330 311 Y C 0.574 176.636 175.900 0.269 0.000 1.223 311 Y CA -1.183 56.963 58.100 0.077 0.000 1.350 311 Y CB 0.179 38.672 38.460 0.055 0.000 1.499 311 Y HN -0.193 nan 8.280 nan 0.000 0.554 312 R N 1.026 121.817 120.500 0.485 0.000 2.643 312 R HA 0.301 4.641 4.340 0.000 0.000 0.270 312 R C -0.656 175.768 176.300 0.208 0.000 1.061 312 R CA -0.025 56.269 56.100 0.324 0.000 1.107 312 R CB 0.545 30.920 30.300 0.126 0.000 0.999 312 R HN 0.626 nan 8.270 nan 0.000 0.460 313 E N 0.000 120.285 120.200 0.142 0.000 2.725 313 E HA 0.000 4.350 4.350 0.000 0.000 0.291 313 E CA 0.000 56.455 56.400 0.092 0.000 0.976 313 E CB 0.000 29.771 29.700 0.118 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440