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 1i01_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNFEGKIALV TGASRGIGRA IAETLAARGA KVIGTATSEN GAQAISDYLG DATA SEQUENCE ANGKGLMLNV TDPASIESVL EKIRAEFGEV DILVNNAGIT RDNLLMRMKD DATA SEQUENCE EEWNDIIETN LSSVFRLSKA VMRAMMKKRH GRIITIGSVV GTXXXXGQAN DATA SEQUENCE YAAAKAGLIG FSKSLAREVA SRGITVNVVA PGFIETXXXX XXSDDQRAGI DATA SEQUENCE LAQVPAGRLG GAQEIANAVA FLASDEAAYI TGETLHVNGG M 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 N N -1.259 117.390 118.700 -0.084 0.000 2.370 2 N HA 0.154 4.895 4.740 0.001 0.000 0.198 2 N C 0.484 175.765 175.510 -0.382 0.000 1.156 2 N CA 0.294 53.206 53.050 -0.229 0.000 0.839 2 N CB 0.101 38.402 38.487 -0.310 0.000 0.989 2 N HN 0.340 nan 8.380 nan 0.000 0.468 3 F N 0.201 120.154 119.950 0.004 0.000 2.688 3 F HA 0.263 4.791 4.527 0.000 0.000 0.310 3 F C 0.708 176.505 175.800 -0.006 0.000 1.098 3 F CA -0.843 57.157 58.000 -0.000 0.000 1.228 3 F CB 0.366 39.368 39.000 0.004 0.000 1.042 3 F HN 0.108 nan 8.300 nan 0.000 0.557 4 E N 0.600 120.869 120.200 0.115 0.000 2.465 4 E HA 0.220 4.571 4.350 0.001 0.000 0.260 4 E C 1.268 177.902 176.600 0.057 0.000 0.980 4 E CA 1.105 57.550 56.400 0.075 0.000 0.927 4 E CB 0.340 30.062 29.700 0.038 0.000 0.934 4 E HN 0.533 nan 8.360 nan 0.000 0.459 5 G N 3.891 112.726 108.800 0.058 0.000 2.195 5 G HA2 -0.217 3.744 3.960 0.001 0.000 0.246 5 G HA3 -0.217 3.744 3.960 0.001 0.000 0.246 5 G C -0.021 174.908 174.900 0.050 0.000 0.984 5 G CA 0.134 45.260 45.100 0.043 0.000 0.633 5 G HN 0.458 nan 8.290 nan 0.000 0.525 6 K N 0.257 120.704 120.400 0.077 0.000 2.123 6 K HA 0.715 5.035 4.320 0.001 0.000 0.259 6 K C 0.073 176.695 176.600 0.035 0.000 0.960 6 K CA -0.618 55.718 56.287 0.082 0.000 0.872 6 K CB 1.783 34.389 32.500 0.177 0.000 1.079 6 K HN 0.287 nan 8.250 nan 0.000 0.440 7 I N 1.582 122.159 120.570 0.011 0.000 2.378 7 I HA 0.327 4.497 4.170 0.001 0.000 0.291 7 I C -0.313 175.759 176.117 -0.074 0.000 0.992 7 I CA -0.810 60.459 61.300 -0.052 0.000 1.154 7 I CB 1.889 39.873 38.000 -0.027 0.000 1.315 7 I HN 0.510 nan 8.210 nan 0.000 0.448 8 A N 6.744 129.483 122.820 -0.134 0.000 2.331 8 A HA 0.752 5.072 4.320 0.001 0.000 0.320 8 A C -1.227 176.274 177.584 -0.137 0.000 1.138 8 A CA -0.499 51.456 52.037 -0.135 0.000 0.790 8 A CB 1.442 20.329 19.000 -0.188 0.000 1.206 8 A HN 0.591 nan 8.150 nan 0.000 0.470 9 L N 3.690 124.853 121.223 -0.100 0.000 2.280 9 L HA 0.666 5.007 4.340 0.001 0.000 0.287 9 L C -1.105 175.722 176.870 -0.071 0.000 1.023 9 L CA -0.203 54.586 54.840 -0.086 0.000 0.819 9 L CB 1.412 43.435 42.059 -0.060 0.000 1.212 9 L HN 0.363 nan 8.230 nan 0.000 0.420 10 V N 4.071 123.944 119.914 -0.068 0.000 2.350 10 V HA 0.457 4.577 4.120 0.001 0.000 0.285 10 V C 0.408 176.484 176.094 -0.031 0.000 1.014 10 V CA -0.381 61.890 62.300 -0.048 0.000 0.831 10 V CB 1.436 33.233 31.823 -0.043 0.000 1.000 10 V HN 0.872 nan 8.190 nan 0.000 0.433 11 T N 0.887 115.427 114.554 -0.024 0.000 2.910 11 T HA 0.542 4.893 4.350 0.001 0.000 0.293 11 T C 0.989 175.685 174.700 -0.007 0.000 1.015 11 T CA 0.367 62.457 62.100 -0.016 0.000 1.094 11 T CB 1.366 70.225 68.868 -0.016 0.000 0.968 11 T HN 1.940 nan 8.240 nan 0.000 0.521 12 G N 1.167 109.967 108.800 -0.000 0.000 2.314 12 G HA2 -0.001 3.960 3.960 0.001 0.000 0.292 12 G HA3 -0.001 3.960 3.960 0.001 0.000 0.292 12 G C 0.591 175.503 174.900 0.021 0.000 1.059 12 G CA -0.056 45.049 45.100 0.008 0.000 0.982 12 G HN 1.578 nan 8.290 nan 0.000 0.505 13 A N -0.451 122.393 122.820 0.040 0.000 2.370 13 A HA 0.626 4.946 4.320 0.001 0.000 0.238 13 A C 2.168 179.844 177.584 0.153 0.000 1.289 13 A CA 1.472 53.562 52.037 0.089 0.000 0.885 13 A CB -0.118 18.946 19.000 0.106 0.000 0.961 13 A HN 0.697 nan 8.150 nan 0.000 0.499 14 S N 0.545 116.305 115.700 0.100 0.000 2.348 14 S HA -0.065 4.406 4.470 0.001 0.000 0.221 14 S C 1.284 175.937 174.600 0.089 0.000 1.033 14 S CA 1.517 59.787 58.200 0.117 0.000 1.010 14 S CB -0.088 63.150 63.200 0.063 0.000 0.891 14 S HN 0.896 nan 8.310 nan 0.000 0.442 15 R N -1.285 119.234 120.500 0.031 0.000 2.947 15 R HA 0.644 4.984 4.340 0.001 0.000 0.253 15 R C 0.924 177.208 176.300 -0.027 0.000 1.208 15 R CA -0.496 55.596 56.100 -0.012 0.000 1.012 15 R CB -0.182 30.114 30.300 -0.006 0.000 1.267 15 R HN 0.221 nan 8.270 nan 0.000 0.473 16 G N 0.940 109.716 108.800 -0.040 0.000 2.627 16 G HA2 -0.381 3.580 3.960 0.001 0.000 0.312 16 G HA3 -0.381 3.580 3.960 0.001 0.000 0.312 16 G C 0.933 175.810 174.900 -0.040 0.000 1.299 16 G CA 0.775 45.853 45.100 -0.037 0.000 0.989 16 G HN 0.650 nan 8.290 nan 0.000 0.547 17 I N 1.507 122.059 120.570 -0.030 0.000 2.151 17 I HA -0.196 3.974 4.170 0.001 0.000 0.243 17 I C 3.159 179.261 176.117 -0.025 0.000 1.080 17 I CA 2.121 63.405 61.300 -0.027 0.000 1.339 17 I CB -0.920 37.065 38.000 -0.025 0.000 1.039 17 I HN 0.652 nan 8.210 nan 0.000 0.409 18 G N 0.522 109.311 108.800 -0.018 0.000 2.446 18 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 18 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 18 G C 1.778 176.682 174.900 0.007 0.000 1.168 18 G CA 1.003 46.101 45.100 -0.004 0.000 0.771 18 G HN 0.331 nan 8.290 nan 0.000 0.551 19 R N 0.542 121.034 120.500 -0.014 0.000 2.092 19 R HA 0.119 4.459 4.340 0.001 0.000 0.231 19 R C 2.827 179.062 176.300 -0.109 0.000 1.119 19 R CA 1.352 57.412 56.100 -0.068 0.000 0.970 19 R CB -0.364 29.803 30.300 -0.220 0.000 0.864 19 R HN 0.281 nan 8.270 nan 0.000 0.440 20 A N 1.098 123.867 122.820 -0.086 0.000 1.933 20 A HA -0.116 4.204 4.320 0.001 0.000 0.218 20 A C 2.112 179.672 177.584 -0.040 0.000 1.175 20 A CA 1.277 53.273 52.037 -0.069 0.000 0.628 20 A CB -0.424 18.547 19.000 -0.048 0.000 0.814 20 A HN 0.358 nan 8.150 nan 0.000 0.444 21 I N -0.419 120.133 120.570 -0.030 0.000 2.202 21 I HA -0.248 3.922 4.170 0.001 0.000 0.242 21 I C 2.980 179.076 176.117 -0.035 0.000 1.091 21 I CA 1.014 62.295 61.300 -0.031 0.000 1.368 21 I CB -0.375 37.606 38.000 -0.033 0.000 1.058 21 I HN 0.357 nan 8.210 nan 0.000 0.410 22 A N 0.587 123.407 122.820 -0.000 0.000 1.902 22 A HA -0.214 4.106 4.320 0.001 0.000 0.217 22 A C 2.198 179.813 177.584 0.052 0.000 1.181 22 A CA 1.649 53.707 52.037 0.035 0.000 0.623 22 A CB -0.563 18.525 19.000 0.147 0.000 0.818 22 A HN 0.446 nan 8.150 nan 0.000 0.443 23 E N -0.920 119.309 120.200 0.048 0.000 2.106 23 E HA -0.106 4.245 4.350 0.001 0.000 0.192 23 E C 2.019 178.627 176.600 0.014 0.000 0.984 23 E CA 1.442 57.864 56.400 0.037 0.000 0.806 23 E CB -0.276 29.400 29.700 -0.041 0.000 0.750 23 E HN 0.589 nan 8.360 nan 0.000 0.458 24 T N 1.639 116.191 114.554 -0.004 0.000 2.737 24 T HA -0.081 4.269 4.350 0.001 0.000 0.265 24 T C 1.981 176.681 174.700 -0.000 0.000 1.038 24 T CA 0.732 62.837 62.100 0.009 0.000 1.144 24 T CB -0.151 68.724 68.868 0.011 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 L N 0.739 121.913 121.223 -0.082 0.000 2.083 25 L HA -0.071 4.269 4.340 0.001 0.000 0.209 25 L C 3.019 179.838 176.870 -0.085 0.000 1.083 25 L CA 1.145 55.859 54.840 -0.209 0.000 0.752 25 L CB -0.652 41.200 42.059 -0.346 0.000 0.899 25 L HN 0.248 nan 8.230 nan 0.000 0.433 26 A N 0.062 122.861 122.820 -0.036 0.000 1.898 26 A HA -0.099 4.221 4.320 0.001 0.000 0.216 26 A C 2.497 180.105 177.584 0.041 0.000 1.181 26 A CA 1.487 53.525 52.037 0.002 0.000 0.620 26 A CB -0.618 18.395 19.000 0.020 0.000 0.819 26 A HN 0.376 nan 8.150 nan 0.000 0.442 27 A N -0.461 122.388 122.820 0.048 0.000 2.067 27 A HA -0.076 4.244 4.320 0.001 0.000 0.219 27 A C 1.948 179.583 177.584 0.086 0.000 1.158 27 A CA 1.116 53.189 52.037 0.060 0.000 0.661 27 A CB -0.306 18.725 19.000 0.051 0.000 0.801 27 A HN 0.509 nan 8.150 nan 0.000 0.452 28 R N -1.430 119.149 120.500 0.132 0.000 2.515 28 R HA 0.297 4.637 4.340 0.001 0.000 0.294 28 R C 1.026 177.462 176.300 0.226 0.000 1.021 28 R CA 0.452 56.676 56.100 0.207 0.000 1.081 28 R CB 0.056 30.579 30.300 0.372 0.000 1.263 28 R HN 0.592 nan 8.270 nan 0.000 0.557 29 G N 0.270 109.157 108.800 0.145 0.000 2.175 29 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 29 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 29 G C 0.255 175.228 174.900 0.121 0.000 0.982 29 G CA -0.018 45.157 45.100 0.124 0.000 0.641 29 G HN 0.501 nan 8.290 nan 0.000 0.527 30 A N 0.052 122.936 122.820 0.107 0.000 2.304 30 A HA 0.681 5.002 4.320 0.001 0.000 0.271 30 A C 0.455 178.018 177.584 -0.035 0.000 1.091 30 A CA -0.167 51.888 52.037 0.030 0.000 0.812 30 A CB 0.582 19.523 19.000 -0.099 0.000 1.056 30 A HN 0.124 nan 8.150 nan 0.000 0.489 31 K N 1.478 121.833 120.400 -0.074 0.000 2.267 31 K HA 0.417 4.738 4.320 0.001 0.000 0.282 31 K C -1.049 175.383 176.600 -0.281 0.000 1.078 31 K CA -0.097 56.090 56.287 -0.166 0.000 0.903 31 K CB 1.098 33.504 32.500 -0.156 0.000 1.111 31 K HN 0.415 nan 8.250 nan 0.000 0.475 32 V N 5.221 124.973 119.914 -0.269 0.000 2.472 32 V HA 0.402 4.522 4.120 0.001 0.000 0.290 32 V C 0.036 175.943 176.094 -0.311 0.000 1.037 32 V CA -0.934 61.214 62.300 -0.252 0.000 0.908 32 V CB 1.456 33.192 31.823 -0.146 0.000 0.985 32 V HN 0.481 nan 8.190 nan 0.000 0.454 33 I N 3.991 124.400 120.570 -0.269 0.000 2.390 33 I HA 0.592 4.762 4.170 0.001 0.000 0.283 33 I C 0.724 176.761 176.117 -0.133 0.000 1.016 33 I CA 0.312 61.480 61.300 -0.220 0.000 1.151 33 I CB 1.528 39.407 38.000 -0.201 0.000 1.293 33 I HN 0.698 nan 8.210 nan 0.000 0.458 34 G N 3.429 112.158 108.800 -0.119 0.000 2.389 34 G HA2 0.665 4.625 3.960 0.001 0.000 0.317 34 G HA3 0.665 4.625 3.960 0.001 0.000 0.317 34 G C -0.338 174.528 174.900 -0.057 0.000 1.137 34 G CA -0.352 44.705 45.100 -0.071 0.000 0.870 34 G HN 0.488 nan 8.290 nan 0.000 0.496 35 T N -1.757 112.779 114.554 -0.030 0.000 2.932 35 T HA 0.840 5.191 4.350 0.001 0.000 0.289 35 T C -0.183 174.513 174.700 -0.007 0.000 1.039 35 T CA -0.241 61.846 62.100 -0.022 0.000 1.024 35 T CB 2.107 70.964 68.868 -0.019 0.000 1.090 35 T HN 1.509 nan 8.240 nan 0.000 0.496 36 A N 0.693 123.510 122.820 -0.006 0.000 2.566 36 A HA 0.728 5.048 4.320 0.001 0.000 0.292 36 A C 0.973 178.557 177.584 0.001 0.000 1.112 36 A CA -0.234 51.804 52.037 0.003 0.000 0.707 36 A CB 0.938 19.942 19.000 0.006 0.000 1.302 36 A HN 1.220 nan 8.150 nan 0.000 0.409 37 T N -1.593 112.964 114.554 0.004 0.000 3.088 37 T HA 0.226 4.576 4.350 0.001 0.000 0.259 37 T C 0.879 175.581 174.700 0.003 0.000 1.122 37 T CA 1.047 63.149 62.100 0.003 0.000 1.095 37 T CB -0.569 68.302 68.868 0.005 0.000 0.930 37 T HN 1.454 nan 8.240 nan 0.000 0.508 38 S N -0.290 115.412 115.700 0.004 0.000 2.689 38 S HA 0.596 5.067 4.470 0.001 0.000 0.306 38 S C 0.653 175.254 174.600 0.001 0.000 1.104 38 S CA -0.722 57.480 58.200 0.003 0.000 0.973 38 S CB 2.356 65.560 63.200 0.006 0.000 1.121 38 S HN -0.012 nan 8.310 nan 0.000 0.523 39 E N 1.227 121.427 120.200 0.001 0.000 2.072 39 E HA -0.022 4.329 4.350 0.001 0.000 0.190 39 E C 1.520 178.120 176.600 -0.001 0.000 0.982 39 E CA 1.642 58.041 56.400 -0.001 0.000 0.803 39 E CB -0.588 29.112 29.700 -0.001 0.000 0.755 39 E HN 0.797 nan 8.360 nan 0.000 0.453 40 N N -0.766 117.936 118.700 0.002 0.000 2.223 40 N HA -0.085 4.656 4.740 0.001 0.000 0.185 40 N C 1.717 177.230 175.510 0.006 0.000 1.016 40 N CA 1.001 54.054 53.050 0.004 0.000 0.863 40 N CB -0.222 38.270 38.487 0.007 0.000 0.983 40 N HN 0.251 nan 8.380 nan 0.000 0.429 41 G N 0.454 109.258 108.800 0.007 0.000 2.408 41 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 41 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 41 G C 1.553 176.454 174.900 0.001 0.000 1.150 41 G CA 0.787 45.895 45.100 0.012 0.000 0.776 41 G HN 0.373 nan 8.290 nan 0.000 0.542 42 A N 0.268 123.082 122.820 -0.011 0.000 1.930 42 A HA -0.049 4.271 4.320 0.001 0.000 0.217 42 A C 2.297 179.854 177.584 -0.046 0.000 1.175 42 A CA 1.884 53.904 52.037 -0.030 0.000 0.627 42 A CB -0.366 18.621 19.000 -0.022 0.000 0.815 42 A HN 0.432 nan 8.150 nan 0.000 0.443 43 Q N -0.815 118.968 119.800 -0.028 0.000 2.167 43 Q HA -0.014 4.326 4.340 0.001 0.000 0.202 43 Q C 2.336 178.315 176.000 -0.036 0.000 0.970 43 Q CA 1.172 56.957 55.803 -0.030 0.000 0.855 43 Q CB -0.322 28.408 28.738 -0.013 0.000 0.911 43 Q HN 0.695 nan 8.270 nan 0.000 0.438 44 A N 0.554 123.365 122.820 -0.015 0.000 1.930 44 A HA -0.155 4.166 4.320 0.001 0.000 0.217 44 A C 1.957 179.519 177.584 -0.037 0.000 1.175 44 A CA 1.004 53.051 52.037 0.018 0.000 0.627 44 A CB -0.491 18.544 19.000 0.059 0.000 0.815 44 A HN 0.320 nan 8.150 nan 0.000 0.443 45 I N -0.643 119.842 120.570 -0.140 0.000 2.252 45 I HA -0.194 3.977 4.170 0.001 0.000 0.245 45 I C 2.630 178.382 176.117 -0.608 0.000 1.102 45 I CA 1.291 62.292 61.300 -0.500 0.000 1.385 45 I CB -0.234 37.589 38.000 -0.294 0.000 1.064 45 I HN 0.212 nan 8.210 nan 0.000 0.414 46 S N -0.031 115.501 115.700 -0.280 0.000 2.399 46 S HA -0.228 4.242 4.470 0.001 0.000 0.231 46 S C 1.790 176.297 174.600 -0.155 0.000 1.022 46 S CA 1.332 59.418 58.200 -0.189 0.000 0.983 46 S CB -0.303 62.844 63.200 -0.088 0.000 0.803 46 S HN 0.470 nan 8.310 nan 0.000 0.480 47 D N 0.238 120.568 120.400 -0.116 0.000 2.123 47 D HA -0.117 4.523 4.640 0.001 0.000 0.200 47 D C 1.859 178.167 176.300 0.013 0.000 0.976 47 D CA 1.150 55.132 54.000 -0.030 0.000 0.831 47 D CB 0.030 40.841 40.800 0.018 0.000 0.974 47 D HN 0.618 nan 8.370 nan 0.000 0.469 48 Y N 0.230 120.531 120.300 0.001 0.000 2.457 48 Y HA 0.158 4.708 4.550 0.001 0.000 0.292 48 Y C 1.936 177.834 175.900 -0.003 0.000 1.125 48 Y CA 0.351 58.451 58.100 -0.001 0.000 1.254 48 Y CB -0.819 37.638 38.460 -0.004 0.000 1.012 48 Y HN -0.094 nan 8.280 nan 0.000 0.555 49 L N 0.222 121.334 121.223 -0.185 0.000 2.341 49 L HA 0.177 4.517 4.340 0.001 0.000 0.214 49 L C 2.114 178.977 176.870 -0.011 0.000 1.115 49 L CA 0.644 55.435 54.840 -0.082 0.000 0.820 49 L CB -0.874 41.040 42.059 -0.242 0.000 0.944 49 L HN 0.604 nan 8.230 nan 0.000 0.452 50 G N 0.655 109.445 108.800 -0.016 0.000 2.651 50 G HA2 -0.470 3.490 3.960 0.001 0.000 0.315 50 G HA3 -0.470 3.490 3.960 0.001 0.000 0.315 50 G C 0.876 175.787 174.900 0.018 0.000 1.258 50 G CA 0.535 45.641 45.100 0.011 0.000 1.002 50 G HN 0.415 nan 8.290 nan 0.000 0.551 51 A N -0.035 122.804 122.820 0.032 0.000 2.238 51 A HA 0.248 4.569 4.320 0.001 0.000 0.208 51 A C 1.800 179.417 177.584 0.056 0.000 1.177 51 A CA 1.516 53.581 52.037 0.046 0.000 0.804 51 A CB -0.219 18.806 19.000 0.041 0.000 0.823 51 A HN 0.531 nan 8.150 nan 0.000 0.482 52 N N 0.038 118.759 118.700 0.034 0.000 2.336 52 N HA 0.216 4.956 4.740 0.001 0.000 0.189 52 N C 0.716 176.205 175.510 -0.035 0.000 1.113 52 N CA 1.020 54.080 53.050 0.017 0.000 0.858 52 N CB 0.845 39.343 38.487 0.018 0.000 0.970 52 N HN 0.535 nan 8.380 nan 0.000 0.471 53 G N -0.318 108.463 108.800 -0.030 0.000 2.392 53 G HA2 0.317 4.277 3.960 0.001 0.000 0.260 53 G HA3 0.317 4.277 3.960 0.001 0.000 0.260 53 G C -1.746 173.128 174.900 -0.043 0.000 1.226 53 G CA -0.542 44.478 45.100 -0.134 0.000 0.913 53 G HN 0.055 nan 8.290 nan 0.000 0.483 54 K N -1.143 119.191 120.400 -0.110 0.000 2.597 54 K HA 0.584 4.905 4.320 0.001 0.000 0.282 54 K C -0.853 175.687 176.600 -0.101 0.000 0.975 54 K CA -0.295 55.970 56.287 -0.036 0.000 0.867 54 K CB 1.831 34.416 32.500 0.143 0.000 1.465 54 K HN 1.151 nan 8.250 nan 0.000 0.417 55 G N 2.639 111.383 108.800 -0.094 0.000 2.379 55 G HA2 0.671 4.632 3.960 0.001 0.000 0.327 55 G HA3 0.671 4.632 3.960 0.001 0.000 0.327 55 G C -1.242 173.632 174.900 -0.043 0.000 1.145 55 G CA -0.614 44.427 45.100 -0.099 0.000 0.905 55 G HN 0.378 nan 8.290 nan 0.000 0.466 56 L N 1.701 122.904 121.223 -0.033 0.000 2.388 56 L HA 0.518 4.859 4.340 0.001 0.000 0.264 56 L C 0.108 176.969 176.870 -0.014 0.000 0.998 56 L CA -0.948 53.885 54.840 -0.013 0.000 0.817 56 L CB 2.719 44.779 42.059 0.001 0.000 1.338 56 L HN 0.540 nan 8.230 nan 0.000 0.414 57 M N 3.691 123.286 119.600 -0.008 0.000 2.185 57 M HA 0.481 4.962 4.480 0.001 0.000 0.357 57 M C -1.620 174.677 176.300 -0.006 0.000 1.260 57 M CA -0.181 55.115 55.300 -0.006 0.000 1.124 57 M CB 1.090 33.688 32.600 -0.004 0.000 1.600 57 M HN 0.497 nan 8.290 nan 0.000 0.467 58 L N 5.812 127.031 121.223 -0.007 0.000 2.455 58 L HA 0.507 4.848 4.340 0.001 0.000 0.264 58 L C -1.684 175.182 176.870 -0.007 0.000 0.968 58 L CA -0.255 54.580 54.840 -0.008 0.000 0.827 58 L CB 2.136 44.188 42.059 -0.012 0.000 1.317 58 L HN 0.841 nan 8.230 nan 0.000 0.407 59 N N 3.669 122.364 118.700 -0.008 0.000 2.626 59 N HA 0.174 4.914 4.740 0.001 0.000 0.249 59 N C 0.879 176.383 175.510 -0.011 0.000 1.021 59 N CA 0.009 53.055 53.050 -0.007 0.000 0.886 59 N CB 1.749 40.232 38.487 -0.005 0.000 1.149 59 N HN 0.696 nan 8.380 nan 0.000 0.517 60 V N 1.637 121.544 119.914 -0.013 0.000 2.688 60 V HA -0.114 4.006 4.120 0.001 0.000 0.256 60 V C 1.709 177.793 176.094 -0.017 0.000 1.084 60 V CA 1.615 63.904 62.300 -0.017 0.000 1.103 60 V CB -1.018 30.794 31.823 -0.019 0.000 0.688 60 V HN 0.482 nan 8.190 nan 0.000 0.480 61 T N -0.334 114.212 114.554 -0.013 0.000 2.995 61 T HA -0.021 4.330 4.350 0.001 0.000 0.269 61 T C 0.713 175.408 174.700 -0.008 0.000 1.091 61 T CA 1.371 63.464 62.100 -0.012 0.000 1.128 61 T CB -0.341 68.520 68.868 -0.011 0.000 0.891 61 T HN 0.621 nan 8.240 nan 0.000 0.492 62 D N 0.797 121.192 120.400 -0.009 0.000 2.412 62 D HA 0.250 4.891 4.640 0.001 0.000 0.224 62 D C -1.983 174.311 176.300 -0.011 0.000 1.093 62 D CA -2.593 51.403 54.000 -0.007 0.000 0.850 62 D CB 1.824 42.621 40.800 -0.006 0.000 1.046 62 D HN -0.026 nan 8.370 nan 0.000 0.507 63 P HA -0.037 nan 4.420 nan 0.000 0.225 63 P C 0.758 178.049 177.300 -0.015 0.000 1.148 63 P CA 0.709 63.799 63.100 -0.016 0.000 0.779 63 P CB 0.389 32.082 31.700 -0.011 0.000 0.780 64 A N -0.969 121.845 122.820 -0.009 0.000 1.970 64 A HA -0.090 4.231 4.320 0.001 0.000 0.216 64 A C 2.428 180.007 177.584 -0.008 0.000 1.170 64 A CA 1.684 53.716 52.037 -0.008 0.000 0.645 64 A CB -1.322 17.675 19.000 -0.005 0.000 0.816 64 A HN 0.176 nan 8.150 nan 0.000 0.447 65 S N -0.338 115.356 115.700 -0.009 0.000 2.371 65 S HA -0.059 4.411 4.470 0.001 0.000 0.224 65 S C 1.904 176.498 174.600 -0.011 0.000 1.029 65 S CA 1.113 59.308 58.200 -0.008 0.000 0.978 65 S CB -0.475 62.721 63.200 -0.008 0.000 0.833 65 S HN 0.487 nan 8.310 nan 0.000 0.466 66 I N 1.779 122.339 120.570 -0.016 0.000 2.127 66 I HA -0.236 3.935 4.170 0.001 0.000 0.241 66 I C 2.572 178.678 176.117 -0.018 0.000 1.075 66 I CA 1.967 63.255 61.300 -0.021 0.000 1.334 66 I CB -0.541 37.439 38.000 -0.033 0.000 1.040 66 I HN 0.500 nan 8.210 nan 0.000 0.405 67 E N 0.461 120.650 120.200 -0.018 0.000 2.150 67 E HA -0.199 4.152 4.350 0.001 0.000 0.193 67 E C 2.065 178.660 176.600 -0.007 0.000 0.985 67 E CA 1.549 57.941 56.400 -0.014 0.000 0.814 67 E CB -0.559 29.133 29.700 -0.014 0.000 0.752 67 E HN 0.292 nan 8.360 nan 0.000 0.466 68 S N -0.029 115.667 115.700 -0.006 0.000 2.356 68 S HA -0.136 4.334 4.470 0.001 0.000 0.223 68 S C 1.978 176.580 174.600 0.002 0.000 1.032 68 S CA 1.345 59.543 58.200 -0.002 0.000 1.005 68 S CB -0.474 62.724 63.200 -0.003 0.000 0.867 68 S HN 0.227 nan 8.310 nan 0.000 0.449 69 V N 2.107 122.021 119.914 0.001 0.000 2.307 69 V HA -0.109 4.011 4.120 0.001 0.000 0.245 69 V C 2.440 178.543 176.094 0.014 0.000 1.045 69 V CA 1.792 64.096 62.300 0.007 0.000 1.024 69 V CB -0.700 31.123 31.823 -0.001 0.000 0.651 69 V HN 0.486 nan 8.190 nan 0.000 0.449 70 L N -0.094 121.132 121.223 0.006 0.000 2.131 70 L HA -0.183 4.158 4.340 0.001 0.000 0.210 70 L C 2.614 179.496 176.870 0.020 0.000 1.092 70 L CA 1.517 56.364 54.840 0.011 0.000 0.759 70 L CB -0.467 41.591 42.059 -0.001 0.000 0.903 70 L HN 0.386 nan 8.230 nan 0.000 0.435 71 E N 0.804 121.012 120.200 0.013 0.000 2.072 71 E HA -0.177 4.173 4.350 0.001 0.000 0.190 71 E C 2.072 178.684 176.600 0.020 0.000 0.982 71 E CA 1.395 57.803 56.400 0.012 0.000 0.803 71 E CB 0.072 29.774 29.700 0.004 0.000 0.755 71 E HN 0.242 nan 8.360 nan 0.000 0.453 72 K N -0.003 120.412 120.400 0.025 0.000 2.057 72 K HA -0.085 4.236 4.320 0.001 0.000 0.207 72 K C 2.245 178.888 176.600 0.071 0.000 1.049 72 K CA 1.576 57.883 56.287 0.033 0.000 0.931 72 K CB -0.252 32.270 32.500 0.036 0.000 0.714 72 K HN 0.222 nan 8.250 nan 0.000 0.440 73 I N 0.693 121.327 120.570 0.107 0.000 2.226 73 I HA -0.268 3.902 4.170 0.001 0.000 0.245 73 I C 2.241 178.462 176.117 0.173 0.000 1.100 73 I CA 1.266 62.689 61.300 0.206 0.000 1.374 73 I CB -0.233 37.846 38.000 0.131 0.000 1.057 73 I HN 0.120 nan 8.210 nan 0.000 0.413 74 R N 0.645 121.197 120.500 0.086 0.000 2.189 74 R HA -0.032 4.308 4.340 0.001 0.000 0.223 74 R C 2.275 178.589 176.300 0.024 0.000 1.092 74 R CA 1.148 57.282 56.100 0.057 0.000 0.989 74 R CB -0.237 30.083 30.300 0.033 0.000 0.876 74 R HN 0.358 nan 8.270 nan 0.000 0.457 75 A N 0.284 123.107 122.820 0.004 0.000 2.021 75 A HA -0.085 4.236 4.320 0.001 0.000 0.216 75 A C 1.804 179.325 177.584 -0.104 0.000 1.163 75 A CA 0.842 52.857 52.037 -0.037 0.000 0.676 75 A CB 0.075 19.055 19.000 -0.034 0.000 0.818 75 A HN 0.304 nan 8.150 nan 0.000 0.453 76 E N -2.484 117.619 120.200 -0.163 0.000 2.372 76 E HA 0.161 4.511 4.350 0.001 0.000 0.201 76 E C 0.804 176.972 176.600 -0.721 0.000 0.938 76 E CA 0.280 56.396 56.400 -0.473 0.000 0.944 76 E CB 0.205 29.512 29.700 -0.654 0.000 0.937 76 E HN 0.558 nan 8.360 nan 0.000 0.495 77 F N -0.937 119.008 119.950 -0.009 0.000 2.577 77 F HA 0.473 5.000 4.527 0.000 0.000 0.282 77 F C 1.095 176.893 175.800 -0.004 0.000 0.957 77 F CA 0.233 58.229 58.000 -0.007 0.000 1.168 77 F CB 1.228 40.223 39.000 -0.008 0.000 0.958 77 F HN 0.138 nan 8.300 nan 0.000 0.702 78 G N 0.103 109.017 108.800 0.189 0.000 2.260 78 G HA2 0.060 4.020 3.960 0.001 0.000 0.250 78 G HA3 0.060 4.020 3.960 0.001 0.000 0.250 78 G C -1.545 173.408 174.900 0.089 0.000 1.340 78 G CA -1.042 44.120 45.100 0.104 0.000 1.056 78 G HN -0.142 nan 8.290 nan 0.000 0.471 79 E N -0.066 120.171 120.200 0.061 0.000 2.331 79 E HA 0.474 4.825 4.350 0.001 0.000 0.272 79 E C 0.291 176.914 176.600 0.040 0.000 1.036 79 E CA -0.500 55.927 56.400 0.044 0.000 0.864 79 E CB 1.828 31.549 29.700 0.035 0.000 1.035 79 E HN 0.460 nan 8.360 nan 0.000 0.408 80 V N 3.844 123.773 119.914 0.025 0.000 2.479 80 V HA -0.032 4.089 4.120 0.001 0.000 0.281 80 V C 1.053 177.160 176.094 0.022 0.000 1.031 80 V CA 0.332 62.638 62.300 0.010 0.000 1.038 80 V CB 0.485 32.304 31.823 -0.006 0.000 0.981 80 V HN 0.584 nan 8.190 nan 0.000 0.478 81 D N 4.081 124.500 120.400 0.031 0.000 2.324 81 D HA 0.213 4.854 4.640 0.001 0.000 0.212 81 D C 0.359 176.694 176.300 0.059 0.000 0.984 81 D CA 0.927 54.971 54.000 0.073 0.000 0.885 81 D CB 1.056 41.921 40.800 0.108 0.000 0.996 81 D HN 0.407 nan 8.370 nan 0.000 0.505 82 I N 1.645 122.222 120.570 0.011 0.000 2.466 82 I HA 0.220 4.390 4.170 0.001 0.000 0.289 82 I C -1.235 174.856 176.117 -0.044 0.000 1.026 82 I CA -0.918 60.370 61.300 -0.020 0.000 1.078 82 I CB 2.728 40.691 38.000 -0.061 0.000 1.249 82 I HN -0.200 nan 8.210 nan 0.000 0.429 83 L N 8.462 129.663 121.223 -0.037 0.000 2.325 83 L HA 0.651 4.991 4.340 0.001 0.000 0.281 83 L C -1.120 175.729 176.870 -0.036 0.000 1.004 83 L CA -0.407 54.412 54.840 -0.036 0.000 0.823 83 L CB 1.704 43.750 42.059 -0.021 0.000 1.236 83 L HN 0.322 nan 8.230 nan 0.000 0.415 84 V N 5.313 125.202 119.914 -0.041 0.000 2.376 84 V HA 0.471 4.591 4.120 0.001 0.000 0.287 84 V C -0.405 175.674 176.094 -0.025 0.000 1.015 84 V CA -0.737 61.542 62.300 -0.036 0.000 0.834 84 V CB 1.395 33.188 31.823 -0.050 0.000 1.001 84 V HN 0.731 nan 8.190 nan 0.000 0.428 85 N N 4.640 123.332 118.700 -0.013 0.000 2.469 85 N HA 0.166 4.907 4.740 0.001 0.000 0.239 85 N C -0.401 175.102 175.510 -0.011 0.000 1.053 85 N CA 0.027 53.072 53.050 -0.008 0.000 0.937 85 N CB 1.088 39.579 38.487 0.007 0.000 1.163 85 N HN 0.730 nan 8.380 nan 0.000 0.509 86 N N 1.331 120.023 118.700 -0.014 0.000 2.422 86 N HA 0.290 5.031 4.740 0.001 0.000 0.266 86 N C -0.487 175.014 175.510 -0.016 0.000 1.007 86 N CA -0.509 52.531 53.050 -0.017 0.000 0.941 86 N CB 1.215 39.693 38.487 -0.016 0.000 1.115 86 N HN 0.392 nan 8.380 nan 0.000 0.492 87 A N 2.621 125.428 122.820 -0.023 0.000 2.445 87 A HA 0.433 4.753 4.320 0.001 0.000 0.242 87 A C 0.912 178.478 177.584 -0.029 0.000 1.075 87 A CA -0.138 51.884 52.037 -0.025 0.000 0.777 87 A CB 0.321 19.296 19.000 -0.042 0.000 1.013 87 A HN 0.761 nan 8.150 nan 0.000 0.493 88 G N -0.123 108.667 108.800 -0.018 0.000 2.525 88 G HA2 0.446 4.407 3.960 0.001 0.000 0.276 88 G HA3 0.446 4.407 3.960 0.001 0.000 0.276 88 G C 0.004 174.874 174.900 -0.050 0.000 1.388 88 G CA -0.809 44.281 45.100 -0.017 0.000 1.050 88 G HN 0.748 nan 8.290 nan 0.000 0.520 89 I N 0.909 121.456 120.570 -0.039 0.000 2.396 89 I HA 0.183 4.354 4.170 0.001 0.000 0.289 89 I C 1.044 177.103 176.117 -0.096 0.000 1.056 89 I CA -0.299 60.963 61.300 -0.064 0.000 1.365 89 I CB 1.067 39.050 38.000 -0.028 0.000 1.407 89 I HN 0.478 nan 8.210 nan 0.000 0.509 90 T N 3.665 118.073 114.554 -0.243 0.000 2.897 90 T HA 0.416 4.767 4.350 0.001 0.000 0.294 90 T C -0.084 174.539 174.700 -0.129 0.000 1.004 90 T CA -0.731 61.098 62.100 -0.452 0.000 1.106 90 T CB 1.333 69.460 68.868 -1.236 0.000 0.949 90 T HN 0.487 nan 8.240 nan 0.000 0.520 91 R N 2.487 123.065 120.500 0.130 0.000 2.352 91 R HA 0.321 4.662 4.340 0.001 0.000 0.304 91 R C -0.652 175.802 176.300 0.257 0.000 1.104 91 R CA -0.710 55.476 56.100 0.144 0.000 0.991 91 R CB 0.269 30.644 30.300 0.126 0.000 1.140 91 R HN 1.005 nan 8.270 nan 0.000 0.540 92 D N 1.868 122.386 120.400 0.196 0.000 2.443 92 D HA 0.018 4.658 4.640 0.001 0.000 0.234 92 D C -0.286 176.107 176.300 0.154 0.000 1.172 92 D CA 0.466 54.598 54.000 0.220 0.000 0.878 92 D CB 0.596 41.477 40.800 0.135 0.000 1.204 92 D HN 0.455 nan 8.370 nan 0.000 0.453 93 N N 0.923 119.703 118.700 0.134 0.000 3.185 93 N HA 0.270 5.010 4.740 0.001 0.000 0.238 93 N C -1.880 173.672 175.510 0.071 0.000 1.451 93 N CA -0.720 52.379 53.050 0.081 0.000 0.888 93 N CB 0.676 39.199 38.487 0.058 0.000 1.413 93 N HN 0.410 nan 8.380 nan 0.000 0.511 94 L N 2.596 123.851 121.223 0.053 0.000 2.334 94 L HA 0.374 4.714 4.340 0.001 0.000 0.277 94 L C 1.583 178.481 176.870 0.045 0.000 1.075 94 L CA -0.645 54.224 54.840 0.048 0.000 0.804 94 L CB 0.971 43.052 42.059 0.036 0.000 1.174 94 L HN 0.653 nan 8.230 nan 0.000 0.438 95 L N 2.342 123.596 121.223 0.051 0.000 1.971 95 L HA -0.232 4.109 4.340 0.001 0.000 0.215 95 L C 2.108 178.988 176.870 0.017 0.000 1.072 95 L CA 1.516 56.389 54.840 0.055 0.000 0.758 95 L CB -0.235 41.857 42.059 0.055 0.000 0.889 95 L HN 0.698 nan 8.230 nan 0.000 0.433 96 M N -0.776 118.826 119.600 0.002 0.000 2.700 96 M HA -0.102 4.379 4.480 0.001 0.000 0.249 96 M C 1.675 177.969 176.300 -0.011 0.000 1.082 96 M CA 1.305 56.594 55.300 -0.017 0.000 1.077 96 M CB -1.090 31.501 32.600 -0.016 0.000 1.477 96 M HN 0.196 nan 8.290 nan 0.000 0.529 97 R N -0.511 119.992 120.500 0.004 0.000 2.446 97 R HA 0.272 4.613 4.340 0.001 0.000 0.254 97 R C 0.439 176.747 176.300 0.013 0.000 0.918 97 R CA -0.093 56.011 56.100 0.007 0.000 1.069 97 R CB 0.432 30.740 30.300 0.014 0.000 1.194 97 R HN 0.371 nan 8.270 nan 0.000 0.534 98 M N 0.902 120.515 119.600 0.022 0.000 2.211 98 M HA 0.369 4.849 4.480 0.001 0.000 0.356 98 M C -0.786 175.535 176.300 0.034 0.000 1.216 98 M CA -0.224 55.100 55.300 0.039 0.000 1.134 98 M CB 0.989 33.633 32.600 0.072 0.000 1.564 98 M HN -0.364 nan 8.290 nan 0.000 0.463 99 K N 1.579 122.003 120.400 0.039 0.000 2.090 99 K HA 0.260 4.580 4.320 0.001 0.000 0.249 99 K C 0.152 176.795 176.600 0.071 0.000 0.995 99 K CA -0.634 55.671 56.287 0.030 0.000 0.914 99 K CB 0.592 33.105 32.500 0.022 0.000 1.057 99 K HN 0.546 nan 8.250 nan 0.000 0.462 100 D N 1.156 121.584 120.400 0.047 0.000 2.149 100 D HA -0.236 4.404 4.640 0.001 0.000 0.194 100 D C 1.583 177.962 176.300 0.132 0.000 1.001 100 D CA 1.512 55.569 54.000 0.094 0.000 0.849 100 D CB 0.001 40.827 40.800 0.043 0.000 0.939 100 D HN 0.731 nan 8.370 nan 0.000 0.449 101 E N 1.163 121.408 120.200 0.075 0.000 2.026 101 E HA -0.271 4.080 4.350 0.001 0.000 0.206 101 E C 1.942 178.574 176.600 0.054 0.000 1.028 101 E CA 1.985 58.418 56.400 0.054 0.000 0.845 101 E CB -0.354 29.366 29.700 0.033 0.000 0.772 101 E HN 0.387 nan 8.360 nan 0.000 0.462 102 E N -0.301 119.930 120.200 0.051 0.000 2.038 102 E HA -0.223 4.127 4.350 0.001 0.000 0.195 102 E C 1.955 178.560 176.600 0.008 0.000 1.000 102 E CA 1.395 57.803 56.400 0.015 0.000 0.803 102 E CB -0.616 29.089 29.700 0.008 0.000 0.750 102 E HN 0.605 nan 8.360 nan 0.000 0.448 103 W N 1.821 123.070 121.300 -0.085 0.000 2.302 103 W HA -0.279 4.381 4.660 0.001 0.000 0.320 103 W C 1.586 178.061 176.519 -0.073 0.000 1.241 103 W CA 2.210 59.502 57.345 -0.089 0.000 1.264 103 W CB -0.762 28.658 29.460 -0.067 0.000 1.154 103 W HN 0.178 nan 8.180 nan 0.000 0.483 104 N N 0.217 118.959 118.700 0.071 0.000 2.120 104 N HA -0.207 4.533 4.740 0.001 0.000 0.188 104 N C 1.096 176.541 175.510 -0.109 0.000 1.024 104 N CA 1.848 54.886 53.050 -0.020 0.000 0.852 104 N CB -0.452 38.081 38.487 0.077 0.000 1.003 104 N HN 0.009 nan 8.380 nan 0.000 0.424 105 D N 0.772 121.125 120.400 -0.079 0.000 2.178 105 D HA -0.053 4.587 4.640 0.001 0.000 0.201 105 D C 1.819 178.042 176.300 -0.129 0.000 0.980 105 D CA 0.667 54.619 54.000 -0.080 0.000 0.842 105 D CB -0.054 40.720 40.800 -0.044 0.000 0.948 105 D HN 0.309 nan 8.370 nan 0.000 0.472 106 I N 0.286 120.725 120.570 -0.217 0.000 2.353 106 I HA -0.173 3.997 4.170 0.001 0.000 0.248 106 I C 1.946 177.896 176.117 -0.279 0.000 1.119 106 I CA 0.337 61.481 61.300 -0.261 0.000 1.417 106 I CB 0.072 37.818 38.000 -0.425 0.000 1.078 106 I HN -0.010 nan 8.210 nan 0.000 0.421 107 I N 0.753 121.088 120.570 -0.392 0.000 2.142 107 I HA -0.275 3.895 4.170 0.001 0.000 0.240 107 I C 2.578 178.578 176.117 -0.195 0.000 1.078 107 I CA 1.598 62.691 61.300 -0.346 0.000 1.343 107 I CB -1.255 36.508 38.000 -0.394 0.000 1.046 107 I HN 0.235 nan 8.210 nan 0.000 0.405 108 E N 0.928 121.037 120.200 -0.152 0.000 2.085 108 E HA -0.190 4.160 4.350 0.001 0.000 0.194 108 E C 2.111 178.669 176.600 -0.070 0.000 0.994 108 E CA 2.196 58.542 56.400 -0.089 0.000 0.801 108 E CB -0.165 29.497 29.700 -0.063 0.000 0.743 108 E HN 0.384 nan 8.360 nan 0.000 0.453 109 T N -0.298 114.214 114.554 -0.070 0.000 2.978 109 T HA 0.077 4.428 4.350 0.001 0.000 0.262 109 T C 1.246 175.923 174.700 -0.039 0.000 1.063 109 T CA 1.049 63.124 62.100 -0.042 0.000 1.140 109 T CB -0.163 68.692 68.868 -0.022 0.000 0.886 109 T HN 0.267 nan 8.240 nan 0.000 0.470 110 N N -0.132 118.533 118.700 -0.058 0.000 2.322 110 N HA 0.207 4.947 4.740 0.001 0.000 0.181 110 N C 1.196 176.668 175.510 -0.063 0.000 1.088 110 N CA 0.138 53.164 53.050 -0.040 0.000 0.885 110 N CB 0.411 38.892 38.487 -0.009 0.000 1.013 110 N HN 0.109 nan 8.380 nan 0.000 0.472 111 L N -0.077 121.085 121.223 -0.103 0.000 2.777 111 L HA 0.301 4.641 4.340 0.001 0.000 0.172 111 L C 1.863 178.641 176.870 -0.153 0.000 1.179 111 L CA 1.179 55.941 54.840 -0.130 0.000 0.859 111 L CB -0.550 41.416 42.059 -0.155 0.000 1.269 111 L HN -0.215 nan 8.230 nan 0.000 0.511 112 S N 0.128 115.751 115.700 -0.128 0.000 2.400 112 S HA -0.193 4.277 4.470 0.001 0.000 0.232 112 S C 2.018 176.618 174.600 0.000 0.000 1.025 112 S CA 1.554 59.714 58.200 -0.066 0.000 0.993 112 S CB -0.611 62.560 63.200 -0.048 0.000 0.808 112 S HN 0.738 nan 8.310 nan 0.000 0.478 113 S N 1.335 117.014 115.700 -0.035 0.000 2.383 113 S HA -0.046 4.424 4.470 0.001 0.000 0.227 113 S C 1.845 176.421 174.600 -0.039 0.000 1.026 113 S CA 1.074 59.257 58.200 -0.029 0.000 0.981 113 S CB -0.703 62.478 63.200 -0.030 0.000 0.818 113 S HN 0.297 nan 8.310 nan 0.000 0.472 114 V N 1.257 121.142 119.914 -0.049 0.000 2.427 114 V HA -0.065 4.055 4.120 0.001 0.000 0.248 114 V C 2.126 178.196 176.094 -0.039 0.000 1.051 114 V CA 1.904 64.191 62.300 -0.022 0.000 1.048 114 V CB -1.073 30.756 31.823 0.009 0.000 0.666 114 V HN 0.598 nan 8.190 nan 0.000 0.456 115 F N 1.539 121.275 119.950 -0.356 0.000 2.113 115 F HA -0.131 4.397 4.527 0.001 0.000 0.297 115 F C 2.516 178.249 175.800 -0.112 0.000 1.103 115 F CA 1.654 59.404 58.000 -0.417 0.000 1.248 115 F CB -0.341 38.309 39.000 -0.583 0.000 0.999 115 F HN -0.038 nan 8.300 nan 0.000 0.475 116 R N 0.182 120.491 120.500 -0.319 0.000 2.092 116 R HA -0.087 4.254 4.340 0.001 0.000 0.231 116 R C 2.380 178.536 176.300 -0.241 0.000 1.119 116 R CA 1.579 57.463 56.100 -0.360 0.000 0.970 116 R CB -0.639 29.580 30.300 -0.134 0.000 0.864 116 R HN 0.380 nan 8.270 nan 0.000 0.440 117 L N 0.176 121.317 121.223 -0.136 0.000 2.072 117 L HA -0.129 4.211 4.340 0.001 0.000 0.205 117 L C 2.296 179.123 176.870 -0.071 0.000 1.079 117 L CA 1.128 55.918 54.840 -0.082 0.000 0.752 117 L CB -0.198 41.836 42.059 -0.042 0.000 0.906 117 L HN 0.152 nan 8.230 nan 0.000 0.436 118 S N -0.411 115.264 115.700 -0.042 0.000 2.382 118 S HA -0.241 4.229 4.470 0.001 0.000 0.228 118 S C 1.910 176.480 174.600 -0.050 0.000 1.027 118 S CA 1.382 59.587 58.200 0.009 0.000 0.991 118 S CB -0.146 63.149 63.200 0.160 0.000 0.823 118 S HN 0.293 nan 8.310 nan 0.000 0.469 119 K N 1.291 121.593 120.400 -0.162 0.000 2.097 119 K HA 0.005 4.325 4.320 0.001 0.000 0.205 119 K C 2.141 178.664 176.600 -0.128 0.000 1.050 119 K CA 1.074 57.241 56.287 -0.199 0.000 0.938 119 K CB -0.285 31.945 32.500 -0.449 0.000 0.718 119 K HN 0.311 nan 8.250 nan 0.000 0.442 120 A N 0.437 123.182 122.820 -0.124 0.000 2.015 120 A HA -0.074 4.247 4.320 0.001 0.000 0.219 120 A C 1.949 179.505 177.584 -0.047 0.000 1.163 120 A CA 1.554 53.544 52.037 -0.079 0.000 0.646 120 A CB -0.277 18.679 19.000 -0.074 0.000 0.806 120 A HN 0.289 nan 8.150 nan 0.000 0.448 121 V N -5.007 114.882 119.914 -0.041 0.000 3.644 121 V HA 0.107 4.227 4.120 0.001 0.000 0.267 121 V C 1.871 177.955 176.094 -0.016 0.000 1.277 121 V CA 0.554 62.841 62.300 -0.022 0.000 1.096 121 V CB -0.311 31.502 31.823 -0.018 0.000 0.828 121 V HN 0.266 nan 8.190 nan 0.000 0.446 122 M N 0.595 120.182 119.600 -0.022 0.000 2.117 122 M HA -0.040 4.440 4.480 0.001 0.000 0.262 122 M C 2.417 178.711 176.300 -0.009 0.000 1.065 122 M CA 1.684 56.974 55.300 -0.016 0.000 1.114 122 M CB -1.000 31.590 32.600 -0.017 0.000 1.361 122 M HN 0.374 nan 8.290 nan 0.000 0.408 123 R N -0.003 120.492 120.500 -0.009 0.000 2.080 123 R HA -0.057 4.283 4.340 0.001 0.000 0.236 123 R C 2.165 178.467 176.300 0.004 0.000 1.137 123 R CA 1.751 57.849 56.100 -0.002 0.000 0.943 123 R CB -1.418 28.879 30.300 -0.004 0.000 0.846 123 R HN 0.433 nan 8.270 nan 0.000 0.431 124 A N 0.789 123.613 122.820 0.006 0.000 2.024 124 A HA -0.140 4.181 4.320 0.001 0.000 0.220 124 A C 2.295 179.892 177.584 0.023 0.000 1.164 124 A CA 1.536 53.582 52.037 0.014 0.000 0.643 124 A CB -0.412 18.597 19.000 0.015 0.000 0.806 124 A HN 0.231 nan 8.150 nan 0.000 0.451 125 M N -1.555 118.056 119.600 0.018 0.000 2.156 125 M HA -0.063 4.418 4.480 0.001 0.000 0.264 125 M C 2.334 178.649 176.300 0.025 0.000 1.067 125 M CA 1.522 56.838 55.300 0.026 0.000 1.131 125 M CB -0.349 32.254 32.600 0.005 0.000 1.368 125 M HN 0.406 nan 8.290 nan 0.000 0.416 126 M N 0.387 119.994 119.600 0.012 0.000 2.175 126 M HA -0.187 4.293 4.480 0.001 0.000 0.264 126 M C 2.118 178.429 176.300 0.019 0.000 1.063 126 M CA 1.510 56.817 55.300 0.011 0.000 1.119 126 M CB -0.477 32.125 32.600 0.004 0.000 1.377 126 M HN 0.198 nan 8.290 nan 0.000 0.415 127 K N 0.666 121.078 120.400 0.019 0.000 2.211 127 K HA -0.132 4.188 4.320 0.001 0.000 0.203 127 K C 1.337 177.953 176.600 0.028 0.000 1.050 127 K CA 1.270 57.569 56.287 0.020 0.000 0.945 127 K CB -0.183 32.327 32.500 0.016 0.000 0.732 127 K HN 0.303 nan 8.250 nan 0.000 0.451 128 K N 0.471 120.895 120.400 0.040 0.000 2.393 128 K HA 0.152 4.472 4.320 0.001 0.000 0.193 128 K C -0.069 176.578 176.600 0.078 0.000 1.026 128 K CA -0.061 56.259 56.287 0.055 0.000 1.064 128 K CB 0.256 32.798 32.500 0.070 0.000 0.833 128 K HN 0.128 nan 8.250 nan 0.000 0.521 129 R N 0.812 121.352 120.500 0.066 0.000 3.651 129 R HA -0.189 4.152 4.340 0.001 0.000 0.292 129 R C -0.601 175.772 176.300 0.122 0.000 1.161 129 R CA 0.685 56.825 56.100 0.066 0.000 0.787 129 R CB -1.970 28.364 30.300 0.057 0.000 1.249 129 R HN 0.360 nan 8.270 nan 0.000 0.476 130 H N -1.197 117.875 119.070 0.004 0.000 3.087 130 H HA 0.538 5.094 4.556 0.000 0.000 0.348 130 H C -0.577 174.754 175.328 0.005 0.000 1.092 130 H CA 0.430 56.481 56.048 0.006 0.000 1.285 130 H CB 2.082 31.850 29.762 0.009 0.000 1.875 130 H HN 0.296 nan 8.280 nan 0.000 0.512 131 G N 3.458 112.055 108.800 -0.339 0.000 2.579 131 G HA2 0.414 4.374 3.960 0.001 0.000 0.292 131 G HA3 0.414 4.374 3.960 0.001 0.000 0.292 131 G C -1.824 172.962 174.900 -0.189 0.000 1.484 131 G CA -0.829 44.187 45.100 -0.140 0.000 0.813 131 G HN 0.414 nan 8.290 nan 0.000 0.515 132 R N 0.301 120.751 120.500 -0.082 0.000 2.538 132 R HA 0.534 4.874 4.340 0.001 0.000 0.292 132 R C -1.244 175.029 176.300 -0.046 0.000 1.008 132 R CA -0.682 55.375 56.100 -0.071 0.000 0.896 132 R CB 2.088 32.370 30.300 -0.030 0.000 1.187 132 R HN 0.500 nan 8.270 nan 0.000 0.440 133 I N 4.921 125.462 120.570 -0.048 0.000 2.439 133 I HA 0.459 4.630 4.170 0.001 0.000 0.285 133 I C -0.378 175.722 176.117 -0.028 0.000 1.021 133 I CA -0.552 60.730 61.300 -0.029 0.000 1.091 133 I CB 1.748 39.737 38.000 -0.018 0.000 1.242 133 I HN 0.385 nan 8.210 nan 0.000 0.439 134 I N 5.254 125.810 120.570 -0.022 0.000 2.466 134 I HA 0.385 4.556 4.170 0.001 0.000 0.289 134 I C -0.391 175.720 176.117 -0.010 0.000 1.026 134 I CA -0.369 60.918 61.300 -0.021 0.000 1.078 134 I CB 2.317 40.301 38.000 -0.026 0.000 1.249 134 I HN 0.412 nan 8.210 nan 0.000 0.429 135 T N 6.474 121.027 114.554 -0.003 0.000 2.797 135 T HA 0.559 4.909 4.350 0.001 0.000 0.279 135 T C -0.303 174.389 174.700 -0.014 0.000 0.991 135 T CA -0.382 61.720 62.100 0.004 0.000 0.979 135 T CB 1.439 70.326 68.868 0.032 0.000 0.943 135 T HN 0.121 nan 8.240 nan 0.000 0.444 136 I N 3.008 123.567 120.570 -0.018 0.000 2.331 136 I HA 0.429 4.599 4.170 0.001 0.000 0.292 136 I C 1.159 177.256 176.117 -0.035 0.000 0.998 136 I CA -0.081 61.201 61.300 -0.030 0.000 1.267 136 I CB 0.949 38.932 38.000 -0.030 0.000 1.386 136 I HN 0.744 nan 8.210 nan 0.000 0.476 137 G N 3.993 112.764 108.800 -0.047 0.000 2.606 137 G HA2 0.317 4.277 3.960 0.001 0.000 0.252 137 G HA3 0.317 4.277 3.960 0.001 0.000 0.252 137 G C -0.263 174.597 174.900 -0.067 0.000 1.206 137 G CA -0.580 44.490 45.100 -0.050 0.000 0.861 137 G HN 0.642 nan 8.290 nan 0.000 0.561 138 S N -0.510 115.141 115.700 -0.081 0.000 2.525 138 S HA 0.110 4.580 4.470 0.001 0.000 0.285 138 S C 0.401 174.911 174.600 -0.150 0.000 1.283 138 S CA -0.651 57.461 58.200 -0.147 0.000 1.072 138 S CB 1.516 64.578 63.200 -0.230 0.000 0.867 138 S HN 0.630 nan 8.310 nan 0.000 0.492 139 V N 5.165 124.992 119.914 -0.144 0.000 2.655 139 V HA 0.074 4.195 4.120 0.001 0.000 0.300 139 V C 0.224 176.214 176.094 -0.173 0.000 1.044 139 V CA -0.246 61.975 62.300 -0.131 0.000 1.095 139 V CB 0.791 32.563 31.823 -0.086 0.000 0.952 139 V HN 0.728 nan 8.190 nan 0.000 0.485 140 V N 8.169 127.940 119.914 -0.237 0.000 2.493 140 V HA 0.252 4.372 4.120 0.001 0.000 0.292 140 V C 1.163 177.153 176.094 -0.173 0.000 1.016 140 V CA 0.846 62.947 62.300 -0.332 0.000 1.097 140 V CB 0.261 31.630 31.823 -0.757 0.000 0.947 140 V HN 1.089 nan 8.190 nan 0.000 0.479 141 G N 4.272 113.041 108.800 -0.052 0.000 2.535 141 G HA2 0.480 4.440 3.960 0.001 0.000 0.282 141 G HA3 0.480 4.440 3.960 0.001 0.000 0.282 141 G C 0.426 175.480 174.900 0.257 0.000 1.350 141 G CA 0.190 45.338 45.100 0.081 0.000 1.039 141 G HN 0.827 nan 8.290 nan 0.000 0.509 148 Q N 0.521 120.380 119.800 0.098 0.000 2.129 148 Q HA 0.597 4.937 4.340 0.001 0.000 0.274 148 Q C 1.948 178.069 176.000 0.202 0.000 0.854 148 Q CA 0.500 56.396 55.803 0.155 0.000 1.123 148 Q CB 0.439 29.213 28.738 0.059 0.000 1.226 148 Q HN 0.308 nan 8.270 nan 0.000 0.454 149 A N 1.357 124.261 122.820 0.140 0.000 1.927 149 A HA -0.268 4.052 4.320 0.001 0.000 0.220 149 A C 1.694 179.343 177.584 0.108 0.000 1.185 149 A CA 2.025 54.131 52.037 0.114 0.000 0.639 149 A CB -0.588 18.465 19.000 0.089 0.000 0.820 149 A HN 0.736 nan 8.150 nan 0.000 0.451 150 N N -1.322 117.425 118.700 0.078 0.000 2.443 150 N HA -0.163 4.577 4.740 0.001 0.000 0.184 150 N C 0.917 176.253 175.510 -0.289 0.000 1.037 150 N CA 1.638 54.641 53.050 -0.078 0.000 0.896 150 N CB -0.642 37.744 38.487 -0.169 0.000 0.959 150 N HN 0.630 nan 8.380 nan 0.000 0.442 151 Y N -0.077 120.217 120.300 -0.011 0.000 2.458 151 Y HA 0.510 5.061 4.550 0.001 0.000 0.254 151 Y C 2.434 178.306 175.900 -0.047 0.000 1.120 151 Y CA -0.017 58.051 58.100 -0.053 0.000 1.282 151 Y CB -0.027 38.407 38.460 -0.043 0.000 1.109 151 Y HN 0.104 nan 8.280 nan 0.000 0.526 152 A N 0.819 123.706 122.820 0.112 0.000 1.917 152 A HA -0.225 4.095 4.320 0.001 0.000 0.219 152 A C 2.426 180.039 177.584 0.047 0.000 1.182 152 A CA 2.234 54.319 52.037 0.079 0.000 0.633 152 A CB -1.079 17.973 19.000 0.085 0.000 0.819 152 A HN 0.398 nan 8.150 nan 0.000 0.448 153 A N -0.270 122.567 122.820 0.028 0.000 1.841 153 A HA 0.177 4.497 4.320 0.001 0.000 0.214 153 A C 2.570 180.125 177.584 -0.049 0.000 1.195 153 A CA 2.276 54.324 52.037 0.018 0.000 0.611 153 A CB -1.251 17.779 19.000 0.050 0.000 0.835 153 A HN 1.193 nan 8.150 nan 0.000 0.443 154 A N -0.386 122.350 122.820 -0.140 0.000 1.940 154 A HA -0.222 4.098 4.320 0.001 0.000 0.219 154 A C 2.147 179.706 177.584 -0.041 0.000 1.176 154 A CA 2.188 54.146 52.037 -0.132 0.000 0.631 154 A CB -0.489 18.402 19.000 -0.182 0.000 0.814 154 A HN 0.579 nan 8.150 nan 0.000 0.446 155 K N -0.511 119.888 120.400 -0.002 0.000 2.025 155 K HA -0.061 4.260 4.320 0.001 0.000 0.207 155 K C 2.171 178.785 176.600 0.024 0.000 1.049 155 K CA 1.175 57.474 56.287 0.021 0.000 0.933 155 K CB -0.310 32.212 32.500 0.037 0.000 0.714 155 K HN 0.377 nan 8.250 nan 0.000 0.438 156 A N 0.520 123.356 122.820 0.028 0.000 1.930 156 A HA -0.030 4.290 4.320 0.001 0.000 0.217 156 A C 2.287 179.895 177.584 0.039 0.000 1.175 156 A CA 1.695 53.754 52.037 0.036 0.000 0.627 156 A CB -0.922 18.103 19.000 0.041 0.000 0.815 156 A HN 0.539 nan 8.150 nan 0.000 0.443 157 G N -0.351 108.465 108.800 0.027 0.000 2.422 157 G HA2 -0.073 3.887 3.960 0.001 0.000 0.218 157 G HA3 -0.073 3.887 3.960 0.001 0.000 0.218 157 G C 1.446 176.392 174.900 0.075 0.000 1.140 157 G CA 1.083 46.203 45.100 0.035 0.000 0.775 157 G HN 0.452 nan 8.290 nan 0.000 0.545 158 L N 0.700 121.960 121.223 0.061 0.000 2.056 158 L HA 0.118 4.458 4.340 0.001 0.000 0.207 158 L C 2.617 179.571 176.870 0.141 0.000 1.078 158 L CA 1.349 56.254 54.840 0.108 0.000 0.749 158 L CB -0.326 41.767 42.059 0.056 0.000 0.901 158 L HN 0.239 nan 8.230 nan 0.000 0.433 159 I N -0.761 119.856 120.570 0.078 0.000 2.315 159 I HA -0.180 3.990 4.170 0.001 0.000 0.248 159 I C 2.423 178.571 176.117 0.052 0.000 1.117 159 I CA 1.167 62.496 61.300 0.049 0.000 1.404 159 I CB -1.006 37.011 38.000 0.029 0.000 1.071 159 I HN 0.413 nan 8.210 nan 0.000 0.419 160 G N 0.724 109.566 108.800 0.070 0.000 2.418 160 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 160 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 160 G C 1.592 176.539 174.900 0.079 0.000 1.158 160 G CA 0.444 45.581 45.100 0.061 0.000 0.771 160 G HN 0.342 nan 8.290 nan 0.000 0.545 161 F N 2.226 122.173 119.950 -0.005 0.000 2.134 161 F HA -0.041 4.486 4.527 0.000 0.000 0.299 161 F C 2.806 178.613 175.800 0.012 0.000 1.097 161 F CA 1.750 59.753 58.000 0.005 0.000 1.264 161 F CB -0.320 38.689 39.000 0.015 0.000 1.001 161 F HN 0.142 nan 8.300 nan 0.000 0.479 162 S N 0.426 116.053 115.700 -0.121 0.000 2.368 162 S HA -0.180 4.291 4.470 0.001 0.000 0.225 162 S C 1.917 176.394 174.600 -0.205 0.000 1.030 162 S CA 1.440 59.514 58.200 -0.210 0.000 0.999 162 S CB -0.297 62.880 63.200 -0.039 0.000 0.844 162 S HN 0.388 nan 8.310 nan 0.000 0.459 163 K N 0.864 121.190 120.400 -0.122 0.000 2.057 163 K HA -0.015 4.305 4.320 0.001 0.000 0.207 163 K C 2.528 179.050 176.600 -0.129 0.000 1.049 163 K CA 1.250 57.476 56.287 -0.101 0.000 0.931 163 K CB -0.284 32.183 32.500 -0.055 0.000 0.714 163 K HN 0.202 nan 8.250 nan 0.000 0.440 164 S N 1.033 116.641 115.700 -0.153 0.000 2.355 164 S HA -0.096 4.375 4.470 0.001 0.000 0.222 164 S C 1.890 176.366 174.600 -0.206 0.000 1.031 164 S CA 0.791 58.903 58.200 -0.146 0.000 0.993 164 S CB -0.143 62.993 63.200 -0.108 0.000 0.859 164 S HN 0.218 nan 8.310 nan 0.000 0.453 165 L N 1.840 122.839 121.223 -0.373 0.000 2.093 165 L HA 0.152 4.493 4.340 0.001 0.000 0.208 165 L C 2.419 179.158 176.870 -0.218 0.000 1.085 165 L CA 1.921 56.543 54.840 -0.362 0.000 0.755 165 L CB -1.075 40.597 42.059 -0.644 0.000 0.904 165 L HN 0.312 nan 8.230 nan 0.000 0.435 166 A N -0.310 122.388 122.820 -0.203 0.000 1.908 166 A HA -0.290 4.031 4.320 0.001 0.000 0.218 166 A C 2.546 180.059 177.584 -0.118 0.000 1.181 166 A CA 2.006 53.956 52.037 -0.145 0.000 0.627 166 A CB -0.683 18.238 19.000 -0.132 0.000 0.818 166 A HN 0.508 nan 8.150 nan 0.000 0.445 167 R N -0.572 119.862 120.500 -0.111 0.000 2.148 167 R HA -0.112 4.228 4.340 0.001 0.000 0.227 167 R C 2.112 178.370 176.300 -0.070 0.000 1.103 167 R CA 1.545 57.594 56.100 -0.085 0.000 0.983 167 R CB -0.160 30.096 30.300 -0.073 0.000 0.874 167 R HN 0.745 nan 8.270 nan 0.000 0.451 168 E N -0.219 119.935 120.200 -0.077 0.000 2.122 168 E HA -0.098 4.252 4.350 0.001 0.000 0.190 168 E C 1.367 177.938 176.600 -0.048 0.000 0.977 168 E CA 1.219 57.586 56.400 -0.055 0.000 0.820 168 E CB 0.410 30.078 29.700 -0.053 0.000 0.770 168 E HN 0.310 nan 8.360 nan 0.000 0.462 169 V N -2.685 117.192 119.914 -0.063 0.000 3.578 169 V HA 0.443 4.564 4.120 0.001 0.000 0.290 169 V C 1.740 177.800 176.094 -0.056 0.000 1.376 169 V CA 0.540 62.808 62.300 -0.053 0.000 1.083 169 V CB 0.342 32.130 31.823 -0.057 0.000 0.911 169 V HN 0.235 nan 8.190 nan 0.000 0.433 170 A N 2.251 125.033 122.820 -0.064 0.000 1.908 170 A HA -0.166 4.155 4.320 0.001 0.000 0.218 170 A C 2.485 180.045 177.584 -0.039 0.000 1.181 170 A CA 2.449 54.447 52.037 -0.065 0.000 0.627 170 A CB -0.927 18.024 19.000 -0.080 0.000 0.818 170 A HN 1.040 nan 8.150 nan 0.000 0.445 171 S N -1.019 114.665 115.700 -0.026 0.000 2.474 171 S HA -0.055 4.415 4.470 0.001 0.000 0.235 171 S C 1.546 176.144 174.600 -0.004 0.000 0.997 171 S CA 0.729 58.925 58.200 -0.008 0.000 0.949 171 S CB -0.208 62.989 63.200 -0.005 0.000 0.766 171 S HN 0.467 nan 8.310 nan 0.000 0.517 172 R N 0.987 121.479 120.500 -0.014 0.000 2.317 172 R HA 0.289 4.629 4.340 0.001 0.000 0.208 172 R C 1.510 177.803 176.300 -0.011 0.000 0.914 172 R CA 0.437 56.532 56.100 -0.008 0.000 1.060 172 R CB -0.897 29.396 30.300 -0.012 0.000 1.015 172 R HN 0.643 nan 8.270 nan 0.000 0.498 173 G N 1.332 110.117 108.800 -0.025 0.000 2.132 173 G HA2 -0.239 3.721 3.960 0.001 0.000 0.228 173 G HA3 -0.239 3.721 3.960 0.001 0.000 0.228 173 G C 0.023 174.844 174.900 -0.132 0.000 1.000 173 G CA -0.140 44.932 45.100 -0.047 0.000 0.693 173 G HN 0.275 nan 8.290 nan 0.000 0.515 174 I N 1.653 122.157 120.570 -0.110 0.000 2.404 174 I HA 0.528 4.698 4.170 0.001 0.000 0.293 174 I C 0.639 176.682 176.117 -0.124 0.000 0.992 174 I CA -0.452 60.767 61.300 -0.135 0.000 1.149 174 I CB 2.082 40.028 38.000 -0.090 0.000 1.315 174 I HN 0.240 nan 8.210 nan 0.000 0.446 175 T N 3.014 117.485 114.554 -0.138 0.000 2.855 175 T HA 0.730 5.081 4.350 0.001 0.000 0.281 175 T C -0.591 174.048 174.700 -0.102 0.000 1.007 175 T CA -0.717 61.311 62.100 -0.119 0.000 1.009 175 T CB 1.862 70.657 68.868 -0.121 0.000 0.983 175 T HN 0.220 nan 8.240 nan 0.000 0.455 176 V N 4.019 123.873 119.914 -0.099 0.000 2.443 176 V HA 0.554 4.675 4.120 0.001 0.000 0.293 176 V C -0.619 175.428 176.094 -0.078 0.000 1.021 176 V CA -0.862 61.386 62.300 -0.087 0.000 0.848 176 V CB 1.194 32.948 31.823 -0.114 0.000 0.998 176 V HN 0.945 nan 8.190 nan 0.000 0.424 177 N N 2.512 121.177 118.700 -0.058 0.000 2.509 177 N HA 0.762 5.502 4.740 0.001 0.000 0.280 177 N C -1.436 174.052 175.510 -0.037 0.000 1.306 177 N CA -0.456 52.565 53.050 -0.049 0.000 0.782 177 N CB 2.752 41.212 38.487 -0.045 0.000 1.493 177 N HN 0.331 nan 8.380 nan 0.000 0.498 178 V N 0.969 120.856 119.914 -0.044 0.000 2.656 178 V HA 0.442 4.562 4.120 0.001 0.000 0.307 178 V C -0.464 175.584 176.094 -0.077 0.000 1.051 178 V CA -0.753 61.516 62.300 -0.052 0.000 0.893 178 V CB 2.189 33.977 31.823 -0.058 0.000 0.999 178 V HN 0.337 nan 8.190 nan 0.000 0.426 179 V N 3.578 123.451 119.914 -0.068 0.000 2.384 179 V HA 0.715 4.835 4.120 0.001 0.000 0.287 179 V C 0.345 176.378 176.094 -0.102 0.000 1.020 179 V CA -0.435 61.820 62.300 -0.075 0.000 0.850 179 V CB 1.675 33.480 31.823 -0.030 0.000 0.987 179 V HN 0.990 nan 8.190 nan 0.000 0.436 180 A N 8.342 131.063 122.820 -0.166 0.000 2.412 180 A HA 0.739 5.060 4.320 0.001 0.000 0.334 180 A C -2.336 175.210 177.584 -0.063 0.000 1.419 180 A CA -1.543 50.407 52.037 -0.145 0.000 0.930 180 A CB 0.326 19.165 19.000 -0.268 0.000 1.149 180 A HN 0.583 nan 8.150 nan 0.000 0.515 181 P HA 0.298 nan 4.420 nan 0.000 0.274 181 P C 0.541 177.807 177.300 -0.057 0.000 1.237 181 P CA 0.238 63.317 63.100 -0.034 0.000 0.793 181 P CB 1.660 33.338 31.700 -0.038 0.000 0.977 182 G N 1.025 109.795 108.800 -0.050 0.000 3.365 182 G HA2 0.330 4.291 3.960 0.001 0.000 0.185 182 G HA3 0.330 4.291 3.960 0.001 0.000 0.185 182 G C -0.758 174.034 174.900 -0.180 0.000 1.565 182 G CA -0.627 44.389 45.100 -0.140 0.000 0.984 182 G HN 0.385 nan 8.290 nan 0.000 0.604 183 F N 0.469 120.421 119.950 0.002 0.000 2.444 183 F HA 0.442 4.970 4.527 0.001 0.000 0.360 183 F C -0.005 175.790 175.800 -0.008 0.000 1.106 183 F CA -0.204 57.793 58.000 -0.006 0.000 1.170 183 F CB 1.055 40.053 39.000 -0.004 0.000 1.113 183 F HN -0.115 nan 8.300 nan 0.000 0.521 184 I N 2.771 123.436 120.570 0.158 0.000 2.530 184 I HA 0.196 4.367 4.170 0.001 0.000 0.297 184 I C -0.173 175.987 176.117 0.070 0.000 1.011 184 I CA -1.014 60.336 61.300 0.084 0.000 1.107 184 I CB 1.731 39.751 38.000 0.033 0.000 1.285 184 I HN 0.371 nan 8.210 nan 0.000 0.436 185 E N 3.537 123.763 120.200 0.043 0.000 2.351 185 E HA 0.359 4.709 4.350 0.001 0.000 0.266 185 E C -0.528 176.081 176.600 0.015 0.000 1.031 185 E CA 0.221 56.636 56.400 0.025 0.000 0.911 185 E CB 0.357 30.064 29.700 0.012 0.000 0.986 185 E HN 0.675 nan 8.360 nan 0.000 0.446 194 D N 0.716 121.104 120.400 -0.021 0.000 2.271 194 D HA 0.026 4.667 4.640 0.001 0.000 0.206 194 D C 1.265 177.547 176.300 -0.030 0.000 0.967 194 D CA 0.826 54.810 54.000 -0.027 0.000 0.867 194 D CB -0.167 40.620 40.800 -0.022 0.000 0.960 194 D HN 0.297 nan 8.370 nan 0.000 0.509 195 D N 0.498 120.883 120.400 -0.025 0.000 2.183 195 D HA -0.117 4.523 4.640 0.001 0.000 0.203 195 D C 1.905 178.185 176.300 -0.032 0.000 0.969 195 D CA 0.875 54.860 54.000 -0.025 0.000 0.842 195 D CB -0.027 40.763 40.800 -0.017 0.000 0.957 195 D HN 0.426 nan 8.370 nan 0.000 0.484 196 Q N 0.299 120.079 119.800 -0.033 0.000 2.187 196 Q HA -0.055 4.286 4.340 0.001 0.000 0.199 196 Q C 2.121 178.081 176.000 -0.067 0.000 0.957 196 Q CA 0.591 56.370 55.803 -0.040 0.000 0.857 196 Q CB 0.069 28.790 28.738 -0.028 0.000 0.929 196 Q HN 0.013 nan 8.270 nan 0.000 0.453 197 R N 1.370 121.831 120.500 -0.065 0.000 2.082 197 R HA -0.143 4.198 4.340 0.001 0.000 0.234 197 R C 2.080 178.317 176.300 -0.105 0.000 1.136 197 R CA 1.806 57.855 56.100 -0.086 0.000 0.935 197 R CB -0.723 29.541 30.300 -0.061 0.000 0.842 197 R HN 0.252 nan 8.270 nan 0.000 0.430 198 A N -0.452 122.323 122.820 -0.075 0.000 2.024 198 A HA -0.044 4.277 4.320 0.001 0.000 0.220 198 A C 2.307 179.842 177.584 -0.083 0.000 1.164 198 A CA 1.663 53.658 52.037 -0.071 0.000 0.643 198 A CB -1.232 17.739 19.000 -0.047 0.000 0.806 198 A HN 0.591 nan 8.150 nan 0.000 0.451 199 G N -0.230 108.520 108.800 -0.084 0.000 2.422 199 G HA2 -0.098 3.862 3.960 0.001 0.000 0.218 199 G HA3 -0.098 3.862 3.960 0.001 0.000 0.218 199 G C 1.493 176.311 174.900 -0.137 0.000 1.140 199 G CA 1.026 46.077 45.100 -0.081 0.000 0.775 199 G HN 0.486 nan 8.290 nan 0.000 0.545 200 I N -0.238 120.194 120.570 -0.229 0.000 2.235 200 I HA -0.027 4.144 4.170 0.001 0.000 0.241 200 I C 2.491 178.339 176.117 -0.448 0.000 1.085 200 I CA 0.241 61.249 61.300 -0.486 0.000 1.378 200 I CB -0.206 37.426 38.000 -0.614 0.000 1.076 200 I HN 0.037 nan 8.210 nan 0.000 0.415 201 L N 1.146 122.196 121.223 -0.288 0.000 2.129 201 L HA -0.209 4.131 4.340 0.001 0.000 0.212 201 L C 2.572 179.377 176.870 -0.109 0.000 1.087 201 L CA 2.002 56.735 54.840 -0.178 0.000 0.757 201 L CB -1.134 40.856 42.059 -0.115 0.000 0.896 201 L HN 0.228 nan 8.230 nan 0.000 0.434 202 A N -1.628 121.135 122.820 -0.095 0.000 2.121 202 A HA -0.189 4.131 4.320 0.001 0.000 0.218 202 A C 1.987 179.558 177.584 -0.021 0.000 1.154 202 A CA 1.140 53.148 52.037 -0.047 0.000 0.679 202 A CB -0.388 18.588 19.000 -0.039 0.000 0.795 202 A HN 0.623 nan 8.150 nan 0.000 0.458 203 Q N -0.597 119.187 119.800 -0.027 0.000 2.360 203 Q HA 0.192 4.532 4.340 0.001 0.000 0.202 203 Q C -0.776 175.286 176.000 0.104 0.000 0.915 203 Q CA -0.003 55.836 55.803 0.060 0.000 0.943 203 Q CB 0.611 29.434 28.738 0.142 0.000 1.064 203 Q HN 0.386 nan 8.270 nan 0.000 0.511 204 V N 1.564 121.509 119.914 0.053 0.000 2.350 204 V HA 0.152 4.272 4.120 0.001 0.000 0.285 204 V C -1.900 174.217 176.094 0.038 0.000 1.014 204 V CA -1.500 60.847 62.300 0.078 0.000 0.831 204 V CB 1.556 33.430 31.823 0.085 0.000 1.000 204 V HN -0.042 nan 8.190 nan 0.000 0.433 205 P HA -0.181 nan 4.420 nan 0.000 0.216 205 P C 1.527 178.836 177.300 0.016 0.000 1.153 205 P CA 1.758 64.871 63.100 0.021 0.000 0.858 205 P CB 0.304 32.016 31.700 0.020 0.000 0.789 206 A N -0.964 121.870 122.820 0.022 0.000 2.172 206 A HA 0.224 4.544 4.320 0.001 0.000 0.216 206 A C 1.802 179.392 177.584 0.010 0.000 1.154 206 A CA 1.197 53.244 52.037 0.017 0.000 0.701 206 A CB -1.534 17.480 19.000 0.023 0.000 0.789 206 A HN 0.274 nan 8.150 nan 0.000 0.465 207 G N -0.642 108.161 108.800 0.006 0.000 2.168 207 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 207 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 207 G C 0.186 175.078 174.900 -0.013 0.000 0.997 207 G CA 0.896 45.991 45.100 -0.008 0.000 0.708 207 G HN 1.329 nan 8.290 nan 0.000 0.520 208 R N -1.645 118.853 120.500 -0.003 0.000 2.752 208 R HA 0.789 5.129 4.340 0.001 0.000 0.271 208 R C -0.606 175.702 176.300 0.014 0.000 1.026 208 R CA -1.320 54.777 56.100 -0.005 0.000 0.901 208 R CB 0.883 31.183 30.300 0.001 0.000 1.243 208 R HN 0.132 nan 8.270 nan 0.000 0.463 209 L N 0.829 122.060 121.223 0.013 0.000 2.379 209 L HA 0.528 4.868 4.340 0.001 0.000 0.269 209 L C 0.866 177.765 176.870 0.048 0.000 1.084 209 L CA -0.696 54.173 54.840 0.048 0.000 0.802 209 L CB 1.392 43.472 42.059 0.036 0.000 1.175 209 L HN 0.919 nan 8.230 nan 0.000 0.448 210 G N 0.123 108.963 108.800 0.067 0.000 2.507 210 G HA2 0.492 4.453 3.960 0.001 0.000 0.271 210 G HA3 0.492 4.453 3.960 0.001 0.000 0.271 210 G C -0.151 174.767 174.900 0.030 0.000 1.189 210 G CA -0.279 44.847 45.100 0.044 0.000 0.859 210 G HN 0.737 nan 8.290 nan 0.000 0.542 211 G N -1.188 107.623 108.800 0.018 0.000 2.412 211 G HA2 0.531 4.492 3.960 0.001 0.000 0.318 211 G HA3 0.531 4.492 3.960 0.001 0.000 0.318 211 G C 1.059 175.962 174.900 0.004 0.000 1.146 211 G CA 0.432 45.537 45.100 0.008 0.000 0.882 211 G HN 0.975 nan 8.290 nan 0.000 0.501 212 A N 0.530 123.347 122.820 -0.004 0.000 1.978 212 A HA -0.141 4.179 4.320 0.001 0.000 0.220 212 A C 2.205 179.783 177.584 -0.010 0.000 1.170 212 A CA 2.201 54.232 52.037 -0.011 0.000 0.636 212 A CB -0.401 18.586 19.000 -0.023 0.000 0.810 212 A HN 0.604 nan 8.150 nan 0.000 0.448 213 Q N 0.264 120.058 119.800 -0.010 0.000 2.226 213 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 213 Q C 1.722 177.726 176.000 0.007 0.000 0.975 213 Q CA 2.027 57.827 55.803 -0.005 0.000 0.866 213 Q CB -0.381 28.354 28.738 -0.006 0.000 0.915 213 Q HN 0.778 nan 8.270 nan 0.000 0.440 214 E N -0.741 119.464 120.200 0.008 0.000 2.150 214 E HA -0.149 4.202 4.350 0.001 0.000 0.193 214 E C 1.600 178.211 176.600 0.019 0.000 0.985 214 E CA 0.929 57.337 56.400 0.014 0.000 0.814 214 E CB -0.021 29.688 29.700 0.014 0.000 0.752 214 E HN 0.333 nan 8.360 nan 0.000 0.466 215 I N 1.153 121.730 120.570 0.013 0.000 2.353 215 I HA -0.162 4.008 4.170 0.001 0.000 0.248 215 I C 2.317 178.445 176.117 0.019 0.000 1.119 215 I CA 0.915 62.223 61.300 0.012 0.000 1.417 215 I CB -0.565 37.435 38.000 -0.001 0.000 1.078 215 I HN -0.009 nan 8.210 nan 0.000 0.421 216 A N 0.463 123.291 122.820 0.013 0.000 1.933 216 A HA -0.201 4.120 4.320 0.001 0.000 0.218 216 A C 2.109 179.719 177.584 0.044 0.000 1.175 216 A CA 1.774 53.820 52.037 0.015 0.000 0.628 216 A CB -0.704 18.297 19.000 0.002 0.000 0.814 216 A HN 0.436 nan 8.150 nan 0.000 0.444 217 N N 0.529 119.260 118.700 0.051 0.000 2.142 217 N HA -0.096 4.645 4.740 0.001 0.000 0.186 217 N C 1.896 177.480 175.510 0.125 0.000 1.023 217 N CA 1.546 54.644 53.050 0.079 0.000 0.852 217 N CB -0.573 37.946 38.487 0.052 0.000 0.998 217 N HN 0.472 nan 8.380 nan 0.000 0.424 218 A N 0.799 123.681 122.820 0.104 0.000 1.898 218 A HA -0.057 4.263 4.320 0.001 0.000 0.216 218 A C 2.528 180.218 177.584 0.176 0.000 1.181 218 A CA 1.207 53.334 52.037 0.151 0.000 0.620 218 A CB -0.749 18.307 19.000 0.092 0.000 0.819 218 A HN 0.094 nan 8.150 nan 0.000 0.442 219 V N -0.050 119.924 119.914 0.099 0.000 2.295 219 V HA -0.251 3.870 4.120 0.001 0.000 0.246 219 V C 3.070 179.217 176.094 0.087 0.000 1.049 219 V CA 1.931 64.268 62.300 0.062 0.000 1.024 219 V CB -1.280 30.550 31.823 0.013 0.000 0.648 219 V HN 0.611 nan 8.190 nan 0.000 0.447 220 A N -0.310 122.582 122.820 0.121 0.000 1.940 220 A HA -0.269 4.051 4.320 0.001 0.000 0.219 220 A C 2.115 179.890 177.584 0.319 0.000 1.176 220 A CA 2.199 54.361 52.037 0.208 0.000 0.631 220 A CB -0.724 18.410 19.000 0.223 0.000 0.814 220 A HN 0.556 nan 8.150 nan 0.000 0.446 221 F N 0.589 120.619 119.950 0.135 0.000 2.075 221 F HA -0.102 4.425 4.527 0.001 0.000 0.297 221 F C 1.828 177.692 175.800 0.107 0.000 1.113 221 F CA 1.698 59.761 58.000 0.106 0.000 1.218 221 F CB -0.460 38.578 39.000 0.063 0.000 0.984 221 F HN 0.127 nan 8.300 nan 0.000 0.472 222 L N -0.013 121.098 121.223 -0.186 0.000 2.201 222 L HA -0.128 4.212 4.340 0.001 0.000 0.212 222 L C 2.602 179.386 176.870 -0.143 0.000 1.105 222 L CA 0.982 55.658 54.840 -0.275 0.000 0.775 222 L CB -1.011 41.005 42.059 -0.071 0.000 0.913 222 L HN 0.292 nan 8.230 nan 0.000 0.440 223 A N -0.509 122.322 122.820 0.018 0.000 2.123 223 A HA -0.001 4.319 4.320 0.001 0.000 0.214 223 A C 1.570 179.337 177.584 0.306 0.000 1.152 223 A CA 0.679 52.801 52.037 0.142 0.000 0.728 223 A CB -0.283 18.777 19.000 0.101 0.000 0.814 223 A HN 0.450 nan 8.150 nan 0.000 0.464 224 S N -0.339 115.471 115.700 0.183 0.000 2.641 224 S HA 0.160 4.630 4.470 0.001 0.000 0.261 224 S C 0.293 174.846 174.600 -0.078 0.000 1.257 224 S CA 0.008 58.174 58.200 -0.057 0.000 0.983 224 S CB 0.460 63.554 63.200 -0.176 0.000 0.990 224 S HN 0.277 nan 8.310 nan 0.000 0.572 225 D N 0.275 120.619 120.400 -0.092 0.000 2.347 225 D HA 0.008 4.648 4.640 0.001 0.000 0.215 225 D C 1.401 177.675 176.300 -0.044 0.000 0.976 225 D CA 0.704 54.690 54.000 -0.023 0.000 0.884 225 D CB -0.120 40.667 40.800 -0.022 0.000 0.915 225 D HN 0.698 nan 8.370 nan 0.000 0.526 226 E N 0.151 120.304 120.200 -0.078 0.000 2.427 226 E HA 0.034 4.384 4.350 0.001 0.000 0.196 226 E C 0.987 177.534 176.600 -0.088 0.000 1.028 226 E CA 0.170 56.556 56.400 -0.023 0.000 0.864 226 E CB 0.311 30.070 29.700 0.098 0.000 0.813 226 E HN 0.076 nan 8.360 nan 0.000 0.514 227 A N 0.408 123.067 122.820 -0.268 0.000 2.630 227 A HA 0.494 4.814 4.320 0.001 0.000 0.290 227 A C 1.577 179.088 177.584 -0.122 0.000 1.267 227 A CA 0.191 52.046 52.037 -0.303 0.000 0.950 227 A CB 0.141 18.716 19.000 -0.708 0.000 1.144 227 A HN 0.185 nan 8.150 nan 0.000 0.527 228 A N -1.033 121.766 122.820 -0.035 0.000 2.070 228 A HA -0.089 4.231 4.320 0.001 0.000 0.220 228 A C 1.517 179.157 177.584 0.093 0.000 1.159 228 A CA 1.359 53.404 52.037 0.012 0.000 0.656 228 A CB -0.457 18.570 19.000 0.046 0.000 0.800 228 A HN 0.638 nan 8.150 nan 0.000 0.453 229 Y N -0.439 119.833 120.300 -0.046 0.000 2.485 229 Y HA 0.433 4.983 4.550 0.000 0.000 0.260 229 Y C 0.053 175.939 175.900 -0.024 0.000 1.173 229 Y CA -1.161 56.922 58.100 -0.027 0.000 1.252 229 Y CB 0.090 38.546 38.460 -0.007 0.000 1.123 229 Y HN 0.133 nan 8.280 nan 0.000 0.524 230 I N 0.620 121.177 120.570 -0.023 0.000 2.330 230 I HA 0.316 4.486 4.170 0.001 0.000 0.289 230 I C -0.045 176.011 176.117 -0.102 0.000 1.001 230 I CA -0.257 61.007 61.300 -0.060 0.000 1.193 230 I CB 1.474 39.467 38.000 -0.011 0.000 1.345 230 I HN -0.117 nan 8.210 nan 0.000 0.461 231 T N 3.434 117.912 114.554 -0.126 0.000 2.942 231 T HA 0.522 4.873 4.350 0.001 0.000 0.327 231 T C 0.309 174.945 174.700 -0.107 0.000 1.360 231 T CA 0.298 62.327 62.100 -0.118 0.000 1.055 231 T CB 1.454 70.239 68.868 -0.139 0.000 1.261 231 T HN 0.949 nan 8.240 nan 0.000 0.485 232 G N 2.464 111.208 108.800 -0.092 0.000 2.143 232 G HA2 -0.175 3.786 3.960 0.001 0.000 0.248 232 G HA3 -0.175 3.786 3.960 0.001 0.000 0.248 232 G C -0.135 174.731 174.900 -0.057 0.000 0.991 232 G CA 0.745 45.796 45.100 -0.081 0.000 0.689 232 G HN 0.868 nan 8.290 nan 0.000 0.522 233 E N 0.294 120.464 120.200 -0.049 0.000 2.214 233 E HA 0.706 5.056 4.350 0.001 0.000 0.274 233 E C -0.093 176.486 176.600 -0.035 0.000 0.977 233 E CA -0.289 56.096 56.400 -0.026 0.000 0.827 233 E CB 0.984 30.680 29.700 -0.008 0.000 1.130 233 E HN 0.037 nan 8.360 nan 0.000 0.394 234 T N 4.483 119.015 114.554 -0.038 0.000 2.821 234 T HA 0.308 4.659 4.350 0.001 0.000 0.307 234 T C -0.982 173.625 174.700 -0.155 0.000 1.034 234 T CA -0.544 61.482 62.100 -0.123 0.000 0.953 234 T CB 0.134 68.911 68.868 -0.152 0.000 0.968 234 T HN 0.343 nan 8.240 nan 0.000 0.462 235 L N 5.495 126.641 121.223 -0.129 0.000 2.261 235 L HA 0.405 4.746 4.340 0.001 0.000 0.289 235 L C -0.504 176.290 176.870 -0.127 0.000 1.059 235 L CA -0.355 54.455 54.840 -0.051 0.000 0.816 235 L CB -0.307 41.770 42.059 0.029 0.000 1.191 235 L HN 0.586 nan 8.230 nan 0.000 0.431 236 H N 3.448 122.526 119.070 0.014 0.000 2.580 236 H HA 0.469 5.026 4.556 0.001 0.000 0.322 236 H C -0.417 174.913 175.328 0.004 0.000 1.082 236 H CA -0.289 55.760 56.048 0.002 0.000 1.383 236 H CB 1.156 30.916 29.762 -0.003 0.000 1.450 236 H HN 0.366 nan 8.280 nan 0.000 0.505 237 V N 4.355 124.324 119.914 0.093 0.000 2.315 237 V HA 0.130 4.251 4.120 0.001 0.000 0.265 237 V C 0.361 176.488 176.094 0.055 0.000 1.019 237 V CA -0.529 61.807 62.300 0.060 0.000 0.824 237 V CB -0.133 31.709 31.823 0.033 0.000 1.072 237 V HN 1.024 nan 8.190 nan 0.000 0.448 238 N N 1.923 120.663 118.700 0.067 0.000 2.184 238 N HA 0.190 4.931 4.740 0.001 0.000 0.234 238 N C 1.113 176.662 175.510 0.065 0.000 1.282 238 N CA 0.145 53.229 53.050 0.056 0.000 0.877 238 N CB 1.406 39.918 38.487 0.042 0.000 1.184 238 N HN 0.664 nan 8.380 nan 0.000 0.510 239 G N 0.740 109.573 108.800 0.054 0.000 2.225 239 G HA2 -0.187 3.773 3.960 0.001 0.000 0.267 239 G HA3 -0.187 3.773 3.960 0.001 0.000 0.267 239 G C 0.968 175.893 174.900 0.041 0.000 1.024 239 G CA 0.465 45.594 45.100 0.048 0.000 0.784 239 G HN 1.177 nan 8.290 nan 0.000 0.507 240 G N -1.450 107.368 108.800 0.031 0.000 2.175 240 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 240 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 240 G C 0.737 175.648 174.900 0.018 0.000 0.982 240 G CA 1.103 46.213 45.100 0.017 0.000 0.641 240 G HN 1.590 nan 8.290 nan 0.000 0.527 241 M N 0.000 119.624 119.600 0.039 0.000 2.572 241 M HA 0.000 4.480 4.480 0.001 0.000 0.227 241 M CA 0.000 55.331 55.300 0.052 0.000 0.988 241 M CB 0.000 32.648 32.600 0.081 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411