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 3cu8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE XXEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 D N 1.602 121.994 120.400 -0.015 0.000 2.225 2 D HA 0.391 4.995 4.640 -0.059 0.000 0.249 2 D C 0.697 176.986 176.300 -0.018 0.000 1.052 2 D CA 0.313 54.303 54.000 -0.016 0.000 0.909 2 D CB 1.913 42.706 40.800 -0.012 0.000 1.186 2 D HN 0.716 nan 8.370 nan 0.000 0.431 3 K N 3.155 123.543 120.400 -0.021 0.000 2.089 3 K HA -0.281 4.004 4.320 -0.059 0.000 0.210 3 K C 1.744 178.334 176.600 -0.016 0.000 1.048 3 K CA 2.197 58.470 56.287 -0.023 0.000 0.926 3 K CB -1.184 31.302 32.500 -0.025 0.000 0.714 3 K HN 0.635 nan 8.250 nan 0.000 0.448 4 N N 0.231 118.924 118.700 -0.012 0.000 2.331 4 N HA -0.097 4.607 4.740 -0.059 0.000 0.180 4 N C 1.866 177.371 175.510 -0.008 0.000 1.019 4 N CA 1.412 54.456 53.050 -0.009 0.000 0.881 4 N CB -0.005 38.478 38.487 -0.007 0.000 0.972 4 N HN 0.739 nan 8.380 nan 0.000 0.435 5 E N -0.037 120.157 120.200 -0.009 0.000 2.072 5 E HA -0.092 4.223 4.350 -0.059 0.000 0.191 5 E C 1.843 178.437 176.600 -0.010 0.000 0.985 5 E CA 0.855 57.249 56.400 -0.009 0.000 0.801 5 E CB -0.109 29.585 29.700 -0.010 0.000 0.750 5 E HN 0.347 nan 8.360 nan 0.000 0.452 6 L N 0.030 121.246 121.223 -0.012 0.000 2.056 6 L HA -0.154 4.151 4.340 -0.059 0.000 0.207 6 L C 2.495 179.360 176.870 -0.008 0.000 1.078 6 L CA 0.629 55.461 54.840 -0.013 0.000 0.749 6 L CB -0.320 41.728 42.059 -0.018 0.000 0.901 6 L HN 0.124 nan 8.230 nan 0.000 0.433 7 V N -0.279 119.632 119.914 -0.006 0.000 2.287 7 V HA -0.302 3.783 4.120 -0.059 0.000 0.248 7 V C 2.589 178.683 176.094 0.001 0.000 1.053 7 V CA 1.710 64.010 62.300 -0.000 0.000 1.027 7 V CB -0.503 31.319 31.823 -0.001 0.000 0.646 7 V HN 0.525 nan 8.190 nan 0.000 0.447 8 Q N -0.298 119.501 119.800 -0.002 0.000 2.119 8 Q HA -0.200 4.105 4.340 -0.059 0.000 0.201 8 Q C 2.284 178.282 176.000 -0.004 0.000 0.972 8 Q CA 1.220 57.022 55.803 -0.002 0.000 0.847 8 Q CB -0.299 28.437 28.738 -0.004 0.000 0.903 8 Q HN 0.618 nan 8.270 nan 0.000 0.433 9 K N 0.984 121.380 120.400 -0.007 0.000 2.032 9 K HA -0.140 4.144 4.320 -0.059 0.000 0.209 9 K C 2.184 178.779 176.600 -0.009 0.000 1.048 9 K CA 1.370 57.651 56.287 -0.010 0.000 0.927 9 K CB -0.268 32.224 32.500 -0.012 0.000 0.712 9 K HN 0.161 nan 8.250 nan 0.000 0.441 10 A N 1.809 124.628 122.820 -0.003 0.000 1.978 10 A HA -0.218 4.067 4.320 -0.059 0.000 0.220 10 A C 1.837 179.431 177.584 0.016 0.000 1.170 10 A CA 1.615 53.656 52.037 0.006 0.000 0.636 10 A CB -0.283 18.726 19.000 0.015 0.000 0.810 10 A HN 0.221 nan 8.150 nan 0.000 0.448 11 K N -0.587 119.821 120.400 0.013 0.000 2.167 11 K HA 0.108 4.393 4.320 -0.059 0.000 0.203 11 K C 1.867 178.471 176.600 0.007 0.000 1.052 11 K CA 0.717 57.014 56.287 0.017 0.000 0.956 11 K CB -0.291 32.218 32.500 0.015 0.000 0.735 11 K HN 0.459 nan 8.250 nan 0.000 0.451 12 L N 0.865 122.085 121.223 -0.005 0.000 1.989 12 L HA -0.222 4.083 4.340 -0.059 0.000 0.211 12 L C 2.652 179.501 176.870 -0.035 0.000 1.071 12 L CA 1.386 56.216 54.840 -0.017 0.000 0.749 12 L CB -0.655 41.392 42.059 -0.019 0.000 0.890 12 L HN 0.194 nan 8.230 nan 0.000 0.431 13 A N -0.188 122.609 122.820 -0.039 0.000 1.883 13 A HA -0.299 3.986 4.320 -0.059 0.000 0.217 13 A C 2.214 179.737 177.584 -0.103 0.000 1.186 13 A CA 2.055 54.048 52.037 -0.072 0.000 0.624 13 A CB -0.672 18.296 19.000 -0.053 0.000 0.822 13 A HN 0.528 nan 8.150 nan 0.000 0.444 14 E N -0.486 119.702 120.200 -0.020 0.000 2.058 14 E HA -0.302 4.013 4.350 -0.059 0.000 0.194 14 E C 2.160 178.753 176.600 -0.012 0.000 0.997 14 E CA 1.640 58.068 56.400 0.047 0.000 0.801 14 E CB -0.230 29.547 29.700 0.128 0.000 0.746 14 E HN 0.744 nan 8.360 nan 0.000 0.450 15 Q N -0.659 119.133 119.800 -0.012 0.000 2.226 15 Q HA -0.095 4.210 4.340 -0.059 0.000 0.204 15 Q C 1.828 177.794 176.000 -0.057 0.000 0.975 15 Q CA 1.189 56.983 55.803 -0.015 0.000 0.866 15 Q CB -0.020 28.712 28.738 -0.009 0.000 0.915 15 Q HN 0.378 nan 8.270 nan 0.000 0.440 16 A N 0.276 123.037 122.820 -0.098 0.000 2.238 16 A HA -0.032 4.253 4.320 -0.059 0.000 0.208 16 A C -0.002 177.457 177.584 -0.208 0.000 1.177 16 A CA 0.298 52.263 52.037 -0.120 0.000 0.804 16 A CB 0.023 18.961 19.000 -0.104 0.000 0.823 16 A HN 0.438 nan 8.150 nan 0.000 0.482 17 E N -1.208 118.781 120.200 -0.351 0.000 2.416 17 E HA -0.191 4.123 4.350 -0.059 0.000 0.249 17 E C -0.470 175.659 176.600 -0.785 0.000 1.124 17 E CA 0.418 56.400 56.400 -0.696 0.000 0.732 17 E CB -1.433 28.080 29.700 -0.312 0.000 1.286 17 E HN 0.676 nan 8.360 nan 0.000 0.394 18 R N 0.585 120.694 120.500 -0.653 0.000 2.587 18 R HA 0.208 4.513 4.340 -0.059 0.000 0.283 18 R C 0.061 176.178 176.300 -0.305 0.000 1.472 18 R CA -0.342 55.534 56.100 -0.373 0.000 1.578 18 R CB 0.295 30.477 30.300 -0.197 0.000 1.130 18 R HN 0.126 nan 8.270 nan 0.000 0.602 19 Y N 0.184 120.460 120.300 -0.040 0.000 2.373 19 Y HA -0.128 4.388 4.550 -0.057 0.000 0.293 19 Y C 1.720 177.556 175.900 -0.107 0.000 1.129 19 Y CA 0.652 58.713 58.100 -0.065 0.000 1.226 19 Y CB 0.090 38.520 38.460 -0.051 0.000 1.000 19 Y HN 0.381 nan 8.280 nan 0.000 0.549 20 D N 0.372 120.791 120.400 0.031 0.000 2.097 20 D HA -0.181 4.424 4.640 -0.059 0.000 0.195 20 D C 1.317 177.581 176.300 -0.060 0.000 0.989 20 D CA 1.666 55.645 54.000 -0.035 0.000 0.827 20 D CB -0.172 40.619 40.800 -0.015 0.000 0.966 20 D HN 0.364 nan 8.370 nan 0.000 0.456 21 D N 0.636 121.006 120.400 -0.049 0.000 2.133 21 D HA -0.169 4.436 4.640 -0.059 0.000 0.195 21 D C 2.031 178.301 176.300 -0.049 0.000 0.997 21 D CA 0.625 54.596 54.000 -0.049 0.000 0.840 21 D CB -0.340 40.428 40.800 -0.053 0.000 0.947 21 D HN 0.227 nan 8.370 nan 0.000 0.452 22 M N 0.245 119.822 119.600 -0.037 0.000 2.132 22 M HA -0.124 4.321 4.480 -0.059 0.000 0.263 22 M C 2.058 178.315 176.300 -0.072 0.000 1.065 22 M CA 1.481 56.772 55.300 -0.014 0.000 1.122 22 M CB 0.066 32.711 32.600 0.076 0.000 1.365 22 M HN 0.010 nan 8.290 nan 0.000 0.411 23 A N 0.077 122.788 122.820 -0.183 0.000 1.930 23 A HA -0.040 4.244 4.320 -0.059 0.000 0.217 23 A C 2.229 179.691 177.584 -0.202 0.000 1.175 23 A CA 1.773 53.559 52.037 -0.419 0.000 0.627 23 A CB -1.000 17.436 19.000 -0.940 0.000 0.815 23 A HN 0.624 nan 8.150 nan 0.000 0.443 24 A N -1.065 121.683 122.820 -0.119 0.000 1.969 24 A HA -0.119 4.166 4.320 -0.059 0.000 0.218 24 A C 2.271 179.843 177.584 -0.021 0.000 1.169 24 A CA 1.552 53.564 52.037 -0.041 0.000 0.635 24 A CB -1.169 17.814 19.000 -0.029 0.000 0.810 24 A HN 0.590 nan 8.150 nan 0.000 0.445 25 C N -0.879 118.404 119.300 -0.028 0.000 2.436 25 C HA -0.117 4.308 4.460 -0.059 0.000 0.277 25 C C 2.858 177.845 174.990 -0.006 0.000 1.241 25 C CA 1.365 60.373 59.018 -0.016 0.000 1.721 25 C CB -0.936 26.796 27.740 -0.014 0.000 2.043 25 C HN 0.575 nan 8.230 nan 0.000 0.472 26 M N 0.845 120.450 119.600 0.009 0.000 2.254 26 M HA -0.068 4.377 4.480 -0.059 0.000 0.265 26 M C 2.116 178.450 176.300 0.055 0.000 1.066 26 M CA 1.233 56.556 55.300 0.038 0.000 1.123 26 M CB -1.416 31.227 32.600 0.073 0.000 1.388 26 M HN 0.485 nan 8.290 nan 0.000 0.425 27 K N 0.466 120.924 120.400 0.096 0.000 2.103 27 K HA -0.162 4.123 4.320 -0.059 0.000 0.207 27 K C 2.142 178.724 176.600 -0.030 0.000 1.048 27 K CA 1.951 58.293 56.287 0.091 0.000 0.930 27 K CB 0.001 32.595 32.500 0.156 0.000 0.716 27 K HN 0.328 nan 8.250 nan 0.000 0.444 28 S N -0.356 115.326 115.700 -0.030 0.000 2.446 28 S HA -0.039 4.396 4.470 -0.059 0.000 0.225 28 S C 1.963 176.500 174.600 -0.106 0.000 1.016 28 S CA 0.728 58.886 58.200 -0.069 0.000 0.943 28 S CB -0.074 63.103 63.200 -0.039 0.000 0.786 28 S HN 0.140 nan 8.310 nan 0.000 0.508 29 V N 2.380 122.247 119.914 -0.078 0.000 2.287 29 V HA -0.178 3.907 4.120 -0.059 0.000 0.248 29 V C 2.879 178.878 176.094 -0.159 0.000 1.053 29 V CA 2.437 64.683 62.300 -0.089 0.000 1.027 29 V CB -1.559 30.236 31.823 -0.047 0.000 0.646 29 V HN 0.614 nan 8.190 nan 0.000 0.447 30 T N -0.429 114.016 114.554 -0.182 0.000 2.720 30 T HA -0.223 4.092 4.350 -0.059 0.000 0.268 30 T C 1.586 175.851 174.700 -0.726 0.000 1.037 30 T CA 1.486 63.400 62.100 -0.310 0.000 1.144 30 T CB -0.331 68.409 68.868 -0.214 0.000 0.864 30 T HN 0.581 nan 8.240 nan 0.000 0.444 31 E N 0.809 120.578 120.200 -0.718 0.000 2.533 31 E HA -0.038 4.276 4.350 -0.059 0.000 0.201 31 E C 1.945 178.203 176.600 -0.571 0.000 1.097 31 E CA 0.223 56.038 56.400 -0.975 0.000 0.887 31 E CB -0.031 29.419 29.700 -0.418 0.000 0.855 31 E HN 0.569 nan 8.360 nan 0.000 0.540 32 Q N -1.144 118.420 119.800 -0.394 0.000 2.408 32 Q HA 0.045 4.350 4.340 -0.059 0.000 0.205 32 Q C 1.336 177.268 176.000 -0.114 0.000 0.919 32 Q CA 0.515 56.209 55.803 -0.183 0.000 0.932 32 Q CB 0.821 29.487 28.738 -0.120 0.000 1.058 32 Q HN 0.423 nan 8.270 nan 0.000 0.517 33 G N 0.578 109.278 108.800 -0.168 0.000 2.284 33 G HA2 -0.297 3.628 3.960 -0.059 0.000 0.230 33 G HA3 -0.297 3.628 3.960 -0.059 0.000 0.230 33 G C 0.328 175.259 174.900 0.050 0.000 1.021 33 G CA -0.108 45.036 45.100 0.073 0.000 0.619 33 G HN 0.524 nan 8.290 nan 0.000 0.510 34 A N 0.631 123.446 122.820 -0.009 0.000 2.445 34 A HA 0.560 4.845 4.320 -0.059 0.000 0.242 34 A C 0.559 178.147 177.584 0.006 0.000 1.075 34 A CA 0.880 52.919 52.037 0.003 0.000 0.777 34 A CB 0.241 19.236 19.000 -0.009 0.000 1.013 34 A HN 0.850 nan 8.150 nan 0.000 0.493 35 E N 1.371 121.583 120.200 0.020 0.000 2.452 35 E HA 0.161 4.476 4.350 -0.059 0.000 0.261 35 E C -0.761 175.855 176.600 0.027 0.000 0.987 35 E CA -0.068 56.351 56.400 0.030 0.000 0.926 35 E CB 0.216 29.939 29.700 0.039 0.000 0.934 35 E HN 0.539 nan 8.360 nan 0.000 0.452 36 L N 4.002 125.254 121.223 0.048 0.000 2.367 36 L HA 0.086 4.391 4.340 -0.059 0.000 0.275 36 L C 0.840 177.731 176.870 0.035 0.000 1.129 36 L CA -0.271 54.596 54.840 0.046 0.000 0.839 36 L CB 1.104 43.217 42.059 0.090 0.000 1.133 36 L HN 0.609 nan 8.230 nan 0.000 0.453 37 S N 2.970 118.675 115.700 0.009 0.000 2.587 37 S HA -0.026 4.409 4.470 -0.059 0.000 0.260 37 S C 1.061 175.640 174.600 -0.033 0.000 1.353 37 S CA 0.008 58.203 58.200 -0.008 0.000 0.995 37 S CB 0.551 63.746 63.200 -0.009 0.000 0.912 37 S HN 0.859 nan 8.310 nan 0.000 0.568 38 N N 0.320 118.986 118.700 -0.057 0.000 2.373 38 N HA -0.055 4.650 4.740 -0.059 0.000 0.181 38 N C 1.406 176.858 175.510 -0.097 0.000 1.082 38 N CA 0.397 53.378 53.050 -0.115 0.000 0.885 38 N CB -0.173 38.212 38.487 -0.171 0.000 0.977 38 N HN 0.849 nan 8.380 nan 0.000 0.462 39 E N 1.292 121.462 120.200 -0.049 0.000 2.110 39 E HA -0.195 4.120 4.350 -0.059 0.000 0.193 39 E C 1.247 177.838 176.600 -0.016 0.000 0.988 39 E CA 1.083 57.466 56.400 -0.028 0.000 0.804 39 E CB 0.073 29.765 29.700 -0.013 0.000 0.745 39 E HN 0.490 nan 8.360 nan 0.000 0.458 40 E N 0.266 120.459 120.200 -0.013 0.000 2.072 40 E HA -0.172 4.143 4.350 -0.059 0.000 0.191 40 E C 2.251 178.868 176.600 0.028 0.000 0.985 40 E CA 0.786 57.193 56.400 0.010 0.000 0.801 40 E CB -0.110 29.596 29.700 0.010 0.000 0.750 40 E HN 0.145 nan 8.360 nan 0.000 0.452 41 R N 0.962 121.456 120.500 -0.009 0.000 2.081 41 R HA -0.152 4.152 4.340 -0.059 0.000 0.235 41 R C 1.716 178.025 176.300 0.015 0.000 1.131 41 R CA 1.600 57.692 56.100 -0.014 0.000 0.960 41 R CB -0.025 30.123 30.300 -0.253 0.000 0.856 41 R HN 0.098 nan 8.270 nan 0.000 0.436 42 N N 0.820 119.498 118.700 -0.036 0.000 2.142 42 N HA -0.130 4.575 4.740 -0.059 0.000 0.186 42 N C 1.883 177.461 175.510 0.115 0.000 1.023 42 N CA 1.148 54.235 53.050 0.061 0.000 0.852 42 N CB -0.293 38.206 38.487 0.020 0.000 0.998 42 N HN 0.240 nan 8.380 nan 0.000 0.424 43 L N 0.221 121.492 121.223 0.081 0.000 2.042 43 L HA -0.165 4.140 4.340 -0.059 0.000 0.210 43 L C 2.244 179.189 176.870 0.125 0.000 1.076 43 L CA 0.752 55.645 54.840 0.089 0.000 0.749 43 L CB -0.444 41.652 42.059 0.062 0.000 0.893 43 L HN 0.154 nan 8.230 nan 0.000 0.432 44 L N -0.891 120.429 121.223 0.161 0.000 2.046 44 L HA -0.197 4.108 4.340 -0.059 0.000 0.208 44 L C 2.727 179.783 176.870 0.310 0.000 1.077 44 L CA 1.934 56.917 54.840 0.238 0.000 0.747 44 L CB -0.450 41.756 42.059 0.245 0.000 0.896 44 L HN 0.163 nan 8.230 nan 0.000 0.432 45 S N -1.461 114.422 115.700 0.306 0.000 2.355 45 S HA -0.137 4.298 4.470 -0.059 0.000 0.222 45 S C 1.955 176.701 174.600 0.244 0.000 1.031 45 S CA 1.429 59.830 58.200 0.335 0.000 0.993 45 S CB -0.388 63.069 63.200 0.428 0.000 0.859 45 S HN 0.301 nan 8.310 nan 0.000 0.453 46 V N 2.248 122.262 119.914 0.167 0.000 2.343 46 V HA -0.139 3.946 4.120 -0.059 0.000 0.247 46 V C 2.870 178.973 176.094 0.015 0.000 1.051 46 V CA 1.804 64.146 62.300 0.070 0.000 1.036 46 V CB -1.383 30.471 31.823 0.052 0.000 0.654 46 V HN 0.613 nan 8.190 nan 0.000 0.451 47 A N -1.150 121.703 122.820 0.055 0.000 1.858 47 A HA -0.234 4.051 4.320 -0.059 0.000 0.216 47 A C 2.095 179.635 177.584 -0.074 0.000 1.190 47 A CA 1.955 53.976 52.037 -0.026 0.000 0.617 47 A CB -0.824 18.128 19.000 -0.082 0.000 0.827 47 A HN 0.567 nan 8.150 nan 0.000 0.443 48 Y N -0.175 120.173 120.300 0.080 0.000 2.314 48 Y HA -0.145 4.370 4.550 -0.058 0.000 0.293 48 Y C 2.456 178.462 175.900 0.176 0.000 1.129 48 Y CA 1.792 59.958 58.100 0.110 0.000 1.201 48 Y CB -0.009 38.487 38.460 0.059 0.000 0.999 48 Y HN 0.364 nan 8.280 nan 0.000 0.541 49 K N 0.710 121.282 120.400 0.288 0.000 2.057 49 K HA -0.198 4.087 4.320 -0.059 0.000 0.207 49 K C 1.364 177.958 176.600 -0.011 0.000 1.049 49 K CA 2.003 58.386 56.287 0.160 0.000 0.931 49 K CB -0.263 32.299 32.500 0.102 0.000 0.714 49 K HN 0.434 nan 8.250 nan 0.000 0.440 50 N N -0.207 118.416 118.700 -0.128 0.000 2.270 50 N HA -0.111 4.593 4.740 -0.059 0.000 0.181 50 N C 1.673 177.123 175.510 -0.101 0.000 1.016 50 N CA 0.847 53.738 53.050 -0.266 0.000 0.870 50 N CB 0.166 38.161 38.487 -0.821 0.000 0.979 50 N HN -0.036 nan 8.380 nan 0.000 0.431 51 V N 1.286 121.187 119.914 -0.022 0.000 2.358 51 V HA -0.163 3.921 4.120 -0.059 0.000 0.246 51 V C 2.378 178.508 176.094 0.061 0.000 1.047 51 V CA 1.382 63.706 62.300 0.040 0.000 1.035 51 V CB -0.335 31.493 31.823 0.008 0.000 0.658 51 V HN 0.260 nan 8.190 nan 0.000 0.452 52 V N -0.692 119.278 119.914 0.094 0.000 2.548 52 V HA 0.057 4.142 4.120 -0.059 0.000 0.249 52 V C 2.489 178.530 176.094 -0.088 0.000 1.055 52 V CA 1.747 64.067 62.300 0.033 0.000 1.065 52 V CB -1.706 30.125 31.823 0.015 0.000 0.681 52 V HN 0.413 nan 8.190 nan 0.000 0.462 53 G N 0.536 109.268 108.800 -0.112 0.000 2.469 53 G HA2 -0.227 3.698 3.960 -0.059 0.000 0.219 53 G HA3 -0.227 3.698 3.960 -0.059 0.000 0.219 53 G C 1.718 176.581 174.900 -0.061 0.000 1.150 53 G CA 1.441 46.462 45.100 -0.132 0.000 0.763 53 G HN 0.829 nan 8.290 nan 0.000 0.561 54 A N 0.484 123.292 122.820 -0.020 0.000 1.933 54 A HA 0.024 4.309 4.320 -0.059 0.000 0.218 54 A C 2.490 180.086 177.584 0.019 0.000 1.175 54 A CA 1.909 53.955 52.037 0.014 0.000 0.628 54 A CB -0.298 18.728 19.000 0.042 0.000 0.814 54 A HN 0.282 nan 8.150 nan 0.000 0.444 55 R N -0.424 120.084 120.500 0.013 0.000 2.090 55 R HA 0.061 4.366 4.340 -0.059 0.000 0.228 55 R C 2.288 178.623 176.300 0.058 0.000 1.110 55 R CA 1.393 57.512 56.100 0.032 0.000 0.973 55 R CB -0.403 29.912 30.300 0.025 0.000 0.869 55 R HN 0.552 nan 8.270 nan 0.000 0.440 56 R N -0.674 119.820 120.500 -0.010 0.000 2.105 56 R HA -0.097 4.208 4.340 -0.059 0.000 0.239 56 R C 2.316 178.677 176.300 0.101 0.000 1.135 56 R CA 1.740 57.836 56.100 -0.008 0.000 0.967 56 R CB -0.361 29.847 30.300 -0.154 0.000 0.861 56 R HN 0.191 nan 8.270 nan 0.000 0.442 57 S N -0.161 115.573 115.700 0.055 0.000 2.395 57 S HA -0.050 4.384 4.470 -0.059 0.000 0.225 57 S C 1.869 176.521 174.600 0.086 0.000 1.027 57 S CA 1.206 59.448 58.200 0.069 0.000 0.965 57 S CB 0.047 63.267 63.200 0.034 0.000 0.812 57 S HN 0.217 nan 8.310 nan 0.000 0.482 58 S N 0.400 116.147 115.700 0.078 0.000 2.368 58 S HA -0.095 4.340 4.470 -0.059 0.000 0.225 58 S C 1.200 175.843 174.600 0.071 0.000 1.030 58 S CA 1.225 59.459 58.200 0.057 0.000 0.999 58 S CB -0.677 62.535 63.200 0.020 0.000 0.844 58 S HN 0.806 nan 8.310 nan 0.000 0.459 59 W N 2.826 124.095 121.300 -0.052 0.000 2.335 59 W HA -0.145 4.479 4.660 -0.060 0.000 0.311 59 W C 2.352 178.861 176.519 -0.017 0.000 1.213 59 W CA 1.415 58.732 57.345 -0.045 0.000 1.274 59 W CB -0.238 29.201 29.460 -0.035 0.000 1.148 59 W HN 0.111 nan 8.180 nan 0.000 0.498 60 R N -0.415 120.271 120.500 0.311 0.000 2.083 60 R HA -0.192 4.113 4.340 -0.059 0.000 0.237 60 R C 2.005 178.273 176.300 -0.054 0.000 1.137 60 R CA 2.122 58.316 56.100 0.157 0.000 0.951 60 R CB -1.189 29.245 30.300 0.224 0.000 0.851 60 R HN 0.176 nan 8.270 nan 0.000 0.434 61 V N 0.547 120.451 119.914 -0.016 0.000 2.287 61 V HA -0.213 3.872 4.120 -0.059 0.000 0.248 61 V C 2.273 178.314 176.094 -0.088 0.000 1.053 61 V CA 1.691 63.971 62.300 -0.033 0.000 1.027 61 V CB -0.271 31.557 31.823 0.008 0.000 0.646 61 V HN 0.152 nan 8.190 nan 0.000 0.447 62 V N -0.976 118.857 119.914 -0.136 0.000 2.719 62 V HA -0.153 3.932 4.120 -0.059 0.000 0.252 62 V C 2.541 178.474 176.094 -0.269 0.000 1.065 62 V CA 1.752 63.969 62.300 -0.138 0.000 1.086 62 V CB -0.130 31.639 31.823 -0.091 0.000 0.700 62 V HN 0.574 nan 8.190 nan 0.000 0.467 63 S N 0.035 115.429 115.700 -0.509 0.000 2.351 63 S HA -0.238 4.197 4.470 -0.059 0.000 0.220 63 S C 2.345 176.760 174.600 -0.310 0.000 1.035 63 S CA 2.271 60.098 58.200 -0.622 0.000 1.031 63 S CB -0.336 62.149 63.200 -1.192 0.000 0.928 63 S HN 0.563 nan 8.310 nan 0.000 0.433 64 S N 0.871 116.442 115.700 -0.216 0.000 2.374 64 S HA -0.059 4.376 4.470 -0.059 0.000 0.227 64 S C 1.731 176.282 174.600 -0.081 0.000 1.037 64 S CA 1.567 59.702 58.200 -0.108 0.000 1.024 64 S CB -0.467 62.696 63.200 -0.062 0.000 0.861 64 S HN 0.516 nan 8.310 nan 0.000 0.456 65 I N 1.054 121.576 120.570 -0.081 0.000 2.252 65 I HA -0.162 3.973 4.170 -0.059 0.000 0.245 65 I C 2.604 178.687 176.117 -0.057 0.000 1.102 65 I CA 1.225 62.494 61.300 -0.052 0.000 1.385 65 I CB -0.297 37.683 38.000 -0.034 0.000 1.064 65 I HN 0.382 nan 8.210 nan 0.000 0.414 66 E N 1.199 121.349 120.200 -0.084 0.000 2.110 66 E HA -0.230 4.084 4.350 -0.059 0.000 0.193 66 E C 0.881 177.446 176.600 -0.059 0.000 0.988 66 E CA 1.014 57.370 56.400 -0.072 0.000 0.804 66 E CB 0.100 29.738 29.700 -0.103 0.000 0.745 66 E HN 0.519 nan 8.360 nan 0.000 0.458 67 Q N -0.353 119.405 119.800 -0.070 0.000 2.771 67 Q HA 0.289 4.593 4.340 -0.059 0.000 0.239 67 Q C -0.280 175.699 176.000 -0.035 0.000 1.231 67 Q CA 0.430 56.205 55.803 -0.047 0.000 1.056 67 Q CB 1.273 29.982 28.738 -0.049 0.000 1.284 67 Q HN 0.217 nan 8.270 nan 0.000 0.558 68 K N -0.447 119.937 120.400 -0.027 0.000 2.099 68 K HA -0.037 4.248 4.320 -0.059 0.000 0.111 68 K C 0.185 176.774 176.600 -0.017 0.000 1.899 68 K CA 0.538 56.813 56.287 -0.020 0.000 0.965 68 K CB -0.602 31.886 32.500 -0.021 0.000 2.025 68 K HN 0.423 nan 8.250 nan 0.000 0.342 69 T N -0.990 113.553 114.554 -0.018 0.000 3.483 69 T HA 0.452 4.767 4.350 -0.059 0.000 0.258 69 T C -0.117 174.576 174.700 -0.012 0.000 1.013 69 T CA -0.109 61.982 62.100 -0.015 0.000 1.078 69 T CB -0.207 68.650 68.868 -0.017 0.000 1.111 69 T HN 0.445 nan 8.240 nan 0.000 0.538 74 K N 0.086 120.483 120.400 -0.006 0.000 2.504 74 K HA 0.064 4.349 4.320 -0.059 0.000 0.195 74 K C 1.843 178.438 176.600 -0.008 0.000 1.036 74 K CA 1.759 58.043 56.287 -0.006 0.000 0.984 74 K CB -0.577 31.919 32.500 -0.006 0.000 0.788 74 K HN 0.411 nan 8.250 nan 0.000 0.488 75 K N -0.261 120.132 120.400 -0.011 0.000 2.148 75 K HA -0.137 4.148 4.320 -0.059 0.000 0.204 75 K C 2.438 179.032 176.600 -0.011 0.000 1.050 75 K CA 1.479 57.758 56.287 -0.014 0.000 0.942 75 K CB 0.072 32.563 32.500 -0.015 0.000 0.724 75 K HN 0.592 nan 8.250 nan 0.000 0.446 76 Q N 0.060 119.855 119.800 -0.009 0.000 2.083 76 Q HA -0.202 4.103 4.340 -0.059 0.000 0.198 76 Q C 2.289 178.289 176.000 -0.001 0.000 0.969 76 Q CA 1.389 57.188 55.803 -0.008 0.000 0.838 76 Q CB 0.141 28.874 28.738 -0.009 0.000 0.900 76 Q HN 0.189 nan 8.270 nan 0.000 0.436 77 Q N 0.358 120.158 119.800 0.001 0.000 2.077 77 Q HA -0.252 4.053 4.340 -0.059 0.000 0.206 77 Q C 1.924 177.932 176.000 0.014 0.000 0.989 77 Q CA 2.110 57.917 55.803 0.008 0.000 0.853 77 Q CB -0.502 28.239 28.738 0.006 0.000 0.907 77 Q HN 0.678 nan 8.270 nan 0.000 0.418 78 M N -0.655 118.948 119.600 0.005 0.000 2.099 78 M HA -0.058 4.387 4.480 -0.059 0.000 0.262 78 M C 2.300 178.618 176.300 0.031 0.000 1.067 78 M CA 1.966 57.269 55.300 0.005 0.000 1.124 78 M CB -0.444 32.142 32.600 -0.024 0.000 1.353 78 M HN 0.520 nan 8.290 nan 0.000 0.410 79 A N 0.181 123.015 122.820 0.023 0.000 1.883 79 A HA -0.203 4.082 4.320 -0.059 0.000 0.217 79 A C 2.151 179.761 177.584 0.043 0.000 1.186 79 A CA 2.176 54.238 52.037 0.042 0.000 0.624 79 A CB -1.051 17.949 19.000 -0.000 0.000 0.822 79 A HN 0.532 nan 8.150 nan 0.000 0.444 80 R N -0.118 120.395 120.500 0.021 0.000 2.080 80 R HA -0.157 4.148 4.340 -0.059 0.000 0.236 80 R C 2.104 178.434 176.300 0.051 0.000 1.137 80 R CA 2.168 58.279 56.100 0.018 0.000 0.943 80 R CB -1.206 29.104 30.300 0.017 0.000 0.846 80 R HN 0.847 nan 8.270 nan 0.000 0.431 81 E N -1.385 118.858 120.200 0.071 0.000 2.153 81 E HA -0.199 4.116 4.350 -0.059 0.000 0.194 81 E C 1.897 178.589 176.600 0.153 0.000 0.988 81 E CA 1.602 58.058 56.400 0.094 0.000 0.811 81 E CB -0.269 29.480 29.700 0.081 0.000 0.746 81 E HN 0.526 nan 8.360 nan 0.000 0.466 82 Y N 1.629 121.929 120.300 -0.001 0.000 2.243 82 Y HA -0.096 4.419 4.550 -0.058 0.000 0.293 82 Y C 2.430 178.334 175.900 0.007 0.000 1.124 82 Y CA 1.374 59.475 58.100 0.003 0.000 1.159 82 Y CB -0.142 38.312 38.460 -0.010 0.000 1.008 82 Y HN -0.170 nan 8.280 nan 0.000 0.527 83 R N 0.585 121.079 120.500 -0.011 0.000 2.094 83 R HA -0.234 4.071 4.340 -0.059 0.000 0.239 83 R C 2.010 178.326 176.300 0.026 0.000 1.137 83 R CA 2.392 58.431 56.100 -0.103 0.000 0.943 83 R CB -0.407 29.777 30.300 -0.194 0.000 0.850 83 R HN 0.426 nan 8.270 nan 0.000 0.433 84 E N 0.208 120.443 120.200 0.059 0.000 2.118 84 E HA -0.242 4.073 4.350 -0.059 0.000 0.195 84 E C 2.015 178.657 176.600 0.070 0.000 0.992 84 E CA 1.599 58.054 56.400 0.091 0.000 0.804 84 E CB -0.068 29.680 29.700 0.079 0.000 0.741 84 E HN 0.392 nan 8.360 nan 0.000 0.458 85 K N 1.028 121.451 120.400 0.038 0.000 2.148 85 K HA -0.124 4.161 4.320 -0.059 0.000 0.204 85 K C 1.979 178.568 176.600 -0.018 0.000 1.050 85 K CA 0.947 57.248 56.287 0.023 0.000 0.942 85 K CB -0.001 32.533 32.500 0.056 0.000 0.724 85 K HN 0.078 nan 8.250 nan 0.000 0.446 86 I N 1.296 121.818 120.570 -0.080 0.000 2.202 86 I HA -0.206 3.928 4.170 -0.059 0.000 0.242 86 I C 2.290 178.455 176.117 0.079 0.000 1.091 86 I CA 1.229 62.497 61.300 -0.053 0.000 1.368 86 I CB -0.220 37.714 38.000 -0.110 0.000 1.058 86 I HN 0.277 nan 8.210 nan 0.000 0.410 87 E N 0.207 120.513 120.200 0.176 0.000 2.097 87 E HA -0.289 4.025 4.350 -0.059 0.000 0.196 87 E C 2.214 178.857 176.600 0.072 0.000 1.000 87 E CA 2.183 58.683 56.400 0.167 0.000 0.804 87 E CB -0.118 29.722 29.700 0.232 0.000 0.740 87 E HN 0.576 nan 8.360 nan 0.000 0.454 88 T N -1.144 113.448 114.554 0.064 0.000 2.857 88 T HA -0.118 4.197 4.350 -0.059 0.000 0.266 88 T C 1.591 176.314 174.700 0.038 0.000 1.048 88 T CA 1.164 63.292 62.100 0.046 0.000 1.139 88 T CB -0.143 68.752 68.868 0.045 0.000 0.874 88 T HN 0.136 nan 8.240 nan 0.000 0.455 89 E N 0.851 121.074 120.200 0.037 0.000 2.097 89 E HA -0.122 4.192 4.350 -0.059 0.000 0.196 89 E C 2.192 178.818 176.600 0.043 0.000 1.000 89 E CA 1.466 57.889 56.400 0.038 0.000 0.804 89 E CB -0.389 29.330 29.700 0.031 0.000 0.740 89 E HN 0.483 nan 8.360 nan 0.000 0.454 90 L N 0.741 121.985 121.223 0.036 0.000 2.093 90 L HA -0.162 4.142 4.340 -0.059 0.000 0.208 90 L C 2.478 179.367 176.870 0.033 0.000 1.085 90 L CA 1.208 56.065 54.840 0.028 0.000 0.755 90 L CB 0.011 42.061 42.059 -0.015 0.000 0.904 90 L HN 0.003 nan 8.230 nan 0.000 0.435 91 R N -0.379 120.132 120.500 0.018 0.000 2.115 91 R HA -0.136 4.169 4.340 -0.059 0.000 0.230 91 R C 1.773 178.082 176.300 0.015 0.000 1.111 91 R CA 1.401 57.508 56.100 0.012 0.000 0.976 91 R CB -0.259 30.047 30.300 0.010 0.000 0.870 91 R HN 0.432 nan 8.270 nan 0.000 0.445 92 D N 0.640 121.056 120.400 0.027 0.000 2.144 92 D HA -0.121 4.484 4.640 -0.059 0.000 0.199 92 D C 1.826 178.150 176.300 0.040 0.000 0.984 92 D CA 1.065 55.082 54.000 0.028 0.000 0.834 92 D CB -0.081 40.741 40.800 0.037 0.000 0.955 92 D HN 0.192 nan 8.370 nan 0.000 0.465 93 I N 0.453 121.067 120.570 0.074 0.000 2.202 93 I HA -0.273 3.862 4.170 -0.059 0.000 0.242 93 I C 2.397 178.542 176.117 0.047 0.000 1.091 93 I CA 0.761 62.135 61.300 0.123 0.000 1.368 93 I CB -0.119 37.994 38.000 0.189 0.000 1.058 93 I HN 0.062 nan 8.210 nan 0.000 0.410 94 C N 0.493 119.835 119.300 0.071 0.000 2.446 94 C HA -0.091 4.334 4.460 -0.059 0.000 0.277 94 C C 2.595 177.497 174.990 -0.146 0.000 1.275 94 C CA 0.481 59.520 59.018 0.035 0.000 1.727 94 C CB -1.432 26.367 27.740 0.099 0.000 2.010 94 C HN 0.535 nan 8.230 nan 0.000 0.486 95 N N 1.211 119.849 118.700 -0.104 0.000 2.166 95 N HA -0.131 4.574 4.740 -0.059 0.000 0.186 95 N C 1.250 176.671 175.510 -0.148 0.000 1.019 95 N CA 1.528 54.503 53.050 -0.125 0.000 0.856 95 N CB -0.576 37.873 38.487 -0.063 0.000 0.993 95 N HN 0.541 nan 8.380 nan 0.000 0.426 96 D N 0.164 120.482 120.400 -0.137 0.000 2.084 96 D HA -0.076 4.529 4.640 -0.059 0.000 0.194 96 D C 1.994 178.104 176.300 -0.317 0.000 0.990 96 D CA 0.675 54.583 54.000 -0.153 0.000 0.826 96 D CB 0.039 40.792 40.800 -0.079 0.000 0.971 96 D HN -0.074 nan 8.370 nan 0.000 0.453 97 V N 0.465 120.053 119.914 -0.544 0.000 2.261 97 V HA -0.216 3.869 4.120 -0.059 0.000 0.246 97 V C 2.598 178.406 176.094 -0.476 0.000 1.047 97 V CA 1.176 63.023 62.300 -0.756 0.000 1.015 97 V CB -0.530 30.546 31.823 -1.246 0.000 0.642 97 V HN 0.299 nan 8.190 nan 0.000 0.446 98 L N 0.910 121.884 121.223 -0.415 0.000 2.089 98 L HA -0.251 4.054 4.340 -0.059 0.000 0.213 98 L C 2.589 179.338 176.870 -0.201 0.000 1.079 98 L CA 2.225 56.879 54.840 -0.311 0.000 0.758 98 L CB -0.718 41.117 42.059 -0.375 0.000 0.891 98 L HN 0.605 nan 8.230 nan 0.000 0.433 99 S N -1.278 114.317 115.700 -0.175 0.000 2.478 99 S HA -0.040 4.395 4.470 -0.059 0.000 0.222 99 S C 1.845 176.393 174.600 -0.087 0.000 1.008 99 S CA 0.014 58.145 58.200 -0.115 0.000 0.928 99 S CB -0.104 63.046 63.200 -0.084 0.000 0.781 99 S HN 0.176 nan 8.310 nan 0.000 0.518 100 L N 1.516 122.688 121.223 -0.084 0.000 2.093 100 L HA 0.242 4.547 4.340 -0.059 0.000 0.208 100 L C 2.309 179.156 176.870 -0.038 0.000 1.085 100 L CA 1.399 56.252 54.840 0.023 0.000 0.755 100 L CB -0.887 41.121 42.059 -0.085 0.000 0.904 100 L HN 0.353 nan 8.230 nan 0.000 0.435 101 L N -1.189 119.954 121.223 -0.133 0.000 2.056 101 L HA -0.165 4.140 4.340 -0.059 0.000 0.207 101 L C 2.517 179.311 176.870 -0.127 0.000 1.078 101 L CA 0.924 55.679 54.840 -0.142 0.000 0.749 101 L CB -0.496 41.489 42.059 -0.123 0.000 0.901 101 L HN 0.231 nan 8.230 nan 0.000 0.433 102 E N 0.028 120.157 120.200 -0.119 0.000 2.072 102 E HA -0.215 4.100 4.350 -0.059 0.000 0.190 102 E C 2.066 178.552 176.600 -0.189 0.000 0.982 102 E CA 1.076 57.402 56.400 -0.123 0.000 0.803 102 E CB 0.011 29.649 29.700 -0.103 0.000 0.755 102 E HN 0.395 nan 8.360 nan 0.000 0.453 103 K N -0.751 119.493 120.400 -0.261 0.000 2.098 103 K HA -0.006 4.279 4.320 -0.059 0.000 0.203 103 K C 1.663 177.862 176.600 -0.668 0.000 1.051 103 K CA 0.782 56.756 56.287 -0.522 0.000 0.957 103 K CB 0.126 32.200 32.500 -0.710 0.000 0.738 103 K HN -0.016 nan 8.250 nan 0.000 0.447 104 F N -0.239 119.635 119.950 -0.126 0.000 2.532 104 F HA 0.159 4.651 4.527 -0.059 0.000 0.278 104 F C 1.784 177.461 175.800 -0.206 0.000 0.975 104 F CA -0.191 57.726 58.000 -0.139 0.000 1.292 104 F CB -0.099 38.827 39.000 -0.124 0.000 1.112 104 F HN -0.165 nan 8.300 nan 0.000 0.703 105 L N -0.036 121.106 121.223 -0.135 0.000 2.049 105 L HA -0.076 4.228 4.340 -0.059 0.000 0.203 105 L C 2.230 178.820 176.870 -0.467 0.000 1.074 105 L CA 1.235 55.764 54.840 -0.518 0.000 0.749 105 L CB -0.602 40.908 42.059 -0.914 0.000 0.907 105 L HN 0.089 nan 8.230 nan 0.000 0.439 106 I N 0.030 120.443 120.570 -0.261 0.000 2.142 106 I HA -0.184 3.951 4.170 -0.059 0.000 0.240 106 I C -0.398 175.695 176.117 -0.039 0.000 1.078 106 I CA 1.413 62.670 61.300 -0.072 0.000 1.343 106 I CB -1.252 36.730 38.000 -0.030 0.000 1.046 106 I HN 0.202 nan 8.210 nan 0.000 0.405 107 P HA -0.103 nan 4.420 nan 0.000 0.222 107 P C 0.931 178.218 177.300 -0.021 0.000 1.147 107 P CA 1.314 64.387 63.100 -0.045 0.000 0.790 107 P CB -0.101 31.555 31.700 -0.074 0.000 0.780 108 N N -0.756 117.931 118.700 -0.022 0.000 2.353 108 N HA 0.091 4.796 4.740 -0.059 0.000 0.185 108 N C 0.360 175.895 175.510 0.041 0.000 1.098 108 N CA 0.019 53.075 53.050 0.010 0.000 0.872 108 N CB -0.298 38.198 38.487 0.014 0.000 0.970 108 N HN -0.011 nan 8.380 nan 0.000 0.467 109 A N 0.514 123.373 122.820 0.066 0.000 2.491 109 A HA 0.222 4.507 4.320 -0.059 0.000 0.261 109 A C 1.280 178.915 177.584 0.086 0.000 1.101 109 A CA 0.003 52.125 52.037 0.140 0.000 0.772 109 A CB 0.141 19.277 19.000 0.227 0.000 1.043 109 A HN 0.321 nan 8.150 nan 0.000 0.501 110 S N 2.023 117.768 115.700 0.074 0.000 2.475 110 S HA 0.089 4.524 4.470 -0.059 0.000 0.224 110 S C 0.586 175.208 174.600 0.037 0.000 1.042 110 S CA 0.202 58.429 58.200 0.045 0.000 0.935 110 S CB -0.098 63.122 63.200 0.034 0.000 0.801 110 S HN 0.783 nan 8.310 nan 0.000 0.509 111 Q N 0.148 119.971 119.800 0.038 0.000 2.345 111 Q HA 0.798 5.103 4.340 -0.059 0.000 0.268 111 Q C 0.968 176.980 176.000 0.019 0.000 1.054 111 Q CA -0.261 55.555 55.803 0.022 0.000 0.835 111 Q CB 1.570 30.315 28.738 0.012 0.000 1.339 111 Q HN 0.169 nan 8.270 nan 0.000 0.447 112 A N 1.549 124.371 122.820 0.004 0.000 1.916 112 A HA -0.394 3.890 4.320 -0.059 0.000 0.224 112 A C 1.898 179.468 177.584 -0.023 0.000 1.366 112 A CA 2.570 54.601 52.037 -0.010 0.000 0.692 112 A CB -0.780 18.202 19.000 -0.030 0.000 0.841 112 A HN 0.980 nan 8.150 nan 0.000 0.480 113 E N -0.758 119.411 120.200 -0.051 0.000 2.086 113 E HA -0.210 4.104 4.350 -0.059 0.000 0.200 113 E C 2.256 178.838 176.600 -0.030 0.000 1.012 113 E CA 1.741 58.093 56.400 -0.081 0.000 0.812 113 E CB -0.153 29.506 29.700 -0.069 0.000 0.743 113 E HN 0.632 nan 8.360 nan 0.000 0.453 114 S N 0.185 115.874 115.700 -0.019 0.000 2.387 114 S HA -0.051 4.384 4.470 -0.059 0.000 0.226 114 S C 1.769 176.408 174.600 0.065 0.000 1.026 114 S CA 0.435 58.605 58.200 -0.050 0.000 0.972 114 S CB -0.008 63.230 63.200 0.065 0.000 0.814 114 S HN 0.169 nan 8.310 nan 0.000 0.477 115 K N 1.186 121.652 120.400 0.110 0.000 2.032 115 K HA -0.055 4.230 4.320 -0.059 0.000 0.209 115 K C 2.129 178.791 176.600 0.104 0.000 1.048 115 K CA 1.143 57.512 56.287 0.137 0.000 0.927 115 K CB -0.771 31.777 32.500 0.081 0.000 0.712 115 K HN 0.249 nan 8.250 nan 0.000 0.441 116 V N 1.159 121.107 119.914 0.057 0.000 2.287 116 V HA -0.256 3.829 4.120 -0.059 0.000 0.248 116 V C 2.161 178.287 176.094 0.054 0.000 1.053 116 V CA 1.830 64.158 62.300 0.047 0.000 1.027 116 V CB -0.640 31.195 31.823 0.019 0.000 0.646 116 V HN 0.173 nan 8.190 nan 0.000 0.447 117 F N 0.138 120.012 119.950 -0.127 0.000 2.065 117 F HA -0.274 4.220 4.527 -0.055 0.000 0.298 117 F C 2.299 177.998 175.800 -0.170 0.000 1.112 117 F CA 2.094 59.971 58.000 -0.204 0.000 1.212 117 F CB -0.375 38.380 39.000 -0.408 0.000 0.975 117 F HN 0.151 nan 8.300 nan 0.000 0.476 118 Y N -0.095 120.359 120.300 0.257 0.000 2.263 118 Y HA -0.087 4.427 4.550 -0.060 0.000 0.292 118 Y C 2.299 178.192 175.900 -0.011 0.000 1.130 118 Y CA 1.064 59.246 58.100 0.136 0.000 1.179 118 Y CB -1.026 37.516 38.460 0.137 0.000 0.998 118 Y HN 0.033 nan 8.280 nan 0.000 0.532 119 L N 0.149 121.443 121.223 0.119 0.000 2.079 119 L HA -0.266 4.039 4.340 -0.059 0.000 0.210 119 L C 2.546 179.346 176.870 -0.117 0.000 1.081 119 L CA 1.689 56.525 54.840 -0.007 0.000 0.752 119 L CB -0.483 41.571 42.059 -0.010 0.000 0.896 119 L HN 0.155 nan 8.230 nan 0.000 0.433 120 K N 0.170 120.518 120.400 -0.086 0.000 2.032 120 K HA -0.233 4.051 4.320 -0.059 0.000 0.209 120 K C 2.238 178.728 176.600 -0.184 0.000 1.048 120 K CA 1.665 57.892 56.287 -0.100 0.000 0.927 120 K CB -0.120 32.326 32.500 -0.089 0.000 0.712 120 K HN 0.153 nan 8.250 nan 0.000 0.441 121 M N 0.813 120.324 119.600 -0.149 0.000 2.159 121 M HA -0.193 4.252 4.480 -0.059 0.000 0.263 121 M C 2.223 178.507 176.300 -0.027 0.000 1.063 121 M CA 1.592 56.869 55.300 -0.039 0.000 1.110 121 M CB -0.031 32.610 32.600 0.067 0.000 1.374 121 M HN 0.113 nan 8.290 nan 0.000 0.411 122 K N -0.400 119.939 120.400 -0.103 0.000 2.097 122 K HA -0.108 4.177 4.320 -0.059 0.000 0.205 122 K C 1.839 178.278 176.600 -0.268 0.000 1.050 122 K CA 1.493 57.706 56.287 -0.122 0.000 0.938 122 K CB -0.349 32.112 32.500 -0.066 0.000 0.718 122 K HN 0.409 nan 8.250 nan 0.000 0.442 123 G N 1.285 109.706 108.800 -0.632 0.000 2.446 123 G HA2 -0.277 3.648 3.960 -0.059 0.000 0.217 123 G HA3 -0.277 3.648 3.960 -0.059 0.000 0.217 123 G C 1.044 175.361 174.900 -0.973 0.000 1.168 123 G CA 1.225 45.469 45.100 -1.427 0.000 0.771 123 G HN 0.344 nan 8.290 nan 0.000 0.551 124 D N 0.006 120.041 120.400 -0.608 0.000 2.084 124 D HA -0.094 4.511 4.640 -0.059 0.000 0.194 124 D C 2.219 177.838 176.300 -1.135 0.000 0.990 124 D CA 0.937 54.541 54.000 -0.661 0.000 0.826 124 D CB -0.446 40.011 40.800 -0.571 0.000 0.971 124 D HN 0.418 nan 8.370 nan 0.000 0.453 125 Y N -0.139 119.764 120.300 -0.662 0.000 2.224 125 Y HA -0.179 4.336 4.550 -0.057 0.000 0.289 125 Y C 2.370 177.989 175.900 -0.468 0.000 1.146 125 Y CA 0.928 58.718 58.100 -0.518 0.000 1.182 125 Y CB -0.662 37.600 38.460 -0.329 0.000 0.983 125 Y HN 0.100 nan 8.280 nan 0.000 0.524 126 Y N -0.385 119.769 120.300 -0.244 0.000 2.274 126 Y HA -0.265 4.251 4.550 -0.058 0.000 0.290 126 Y C 2.705 178.500 175.900 -0.174 0.000 1.145 126 Y CA 1.550 59.532 58.100 -0.196 0.000 1.203 126 Y CB -0.208 38.115 38.460 -0.228 0.000 0.984 126 Y HN 0.001 nan 8.280 nan 0.000 0.533 127 R N -0.621 119.794 120.500 -0.141 0.000 2.092 127 R HA -0.187 4.118 4.340 -0.059 0.000 0.231 127 R C 1.689 177.985 176.300 -0.007 0.000 1.119 127 R CA 1.583 57.679 56.100 -0.007 0.000 0.970 127 R CB -0.491 29.850 30.300 0.068 0.000 0.864 127 R HN 0.261 nan 8.270 nan 0.000 0.440 128 Y N 0.995 121.250 120.300 -0.075 0.000 2.224 128 Y HA -0.159 4.356 4.550 -0.059 0.000 0.289 128 Y C 2.127 177.944 175.900 -0.139 0.000 1.146 128 Y CA 0.692 58.710 58.100 -0.136 0.000 1.182 128 Y CB -0.648 37.697 38.460 -0.190 0.000 0.983 128 Y HN 0.057 nan 8.280 nan 0.000 0.524 129 L N -0.863 120.387 121.223 0.045 0.000 2.093 129 L HA -0.176 4.128 4.340 -0.059 0.000 0.208 129 L C 2.610 179.477 176.870 -0.006 0.000 1.085 129 L CA 1.087 55.930 54.840 0.004 0.000 0.755 129 L CB -0.803 41.275 42.059 0.032 0.000 0.904 129 L HN 0.218 nan 8.230 nan 0.000 0.435 130 A N -0.186 122.655 122.820 0.037 0.000 1.933 130 A HA -0.220 4.065 4.320 -0.059 0.000 0.218 130 A C 2.062 179.624 177.584 -0.036 0.000 1.175 130 A CA 1.385 53.440 52.037 0.029 0.000 0.628 130 A CB -0.429 18.624 19.000 0.088 0.000 0.814 130 A HN 0.412 nan 8.150 nan 0.000 0.444 131 E N -1.095 119.063 120.200 -0.071 0.000 2.333 131 E HA -0.112 4.203 4.350 -0.059 0.000 0.200 131 E C 1.116 177.492 176.600 -0.374 0.000 1.010 131 E CA 1.143 57.440 56.400 -0.172 0.000 0.841 131 E CB -0.017 29.562 29.700 -0.202 0.000 0.757 131 E HN 0.383 nan 8.360 nan 0.000 0.508 132 V N -0.623 119.076 119.914 -0.358 0.000 3.451 132 V HA 0.245 4.330 4.120 -0.059 0.000 0.288 132 V C 0.127 176.151 176.094 -0.116 0.000 1.502 132 V CA 0.282 62.287 62.300 -0.490 0.000 1.026 132 V CB 0.956 32.369 31.823 -0.682 0.000 0.840 132 V HN 0.138 nan 8.190 nan 0.000 0.437 133 A N 0.492 123.278 122.820 -0.057 0.000 2.354 133 A HA 0.852 5.137 4.320 -0.059 0.000 0.269 133 A C 0.259 177.867 177.584 0.041 0.000 1.109 133 A CA 0.660 52.701 52.037 0.007 0.000 0.800 133 A CB 0.806 19.813 19.000 0.012 0.000 1.045 133 A HN 0.562 nan 8.150 nan 0.000 0.489 134 A N 1.072 123.924 122.820 0.053 0.000 2.616 134 A HA 0.961 5.246 4.320 -0.059 0.000 0.253 134 A C 0.957 178.563 177.584 0.038 0.000 1.239 134 A CA 0.084 52.154 52.037 0.054 0.000 0.914 134 A CB -0.093 18.948 19.000 0.069 0.000 1.454 134 A HN 2.837 nan 8.150 nan 0.000 0.460 135 G N -1.957 106.863 108.800 0.033 0.000 2.641 135 G HA2 0.045 3.970 3.960 -0.059 0.000 0.254 135 G HA3 0.045 3.970 3.960 -0.059 0.000 0.254 135 G C 0.662 175.573 174.900 0.018 0.000 1.315 135 G CA 1.109 46.224 45.100 0.025 0.000 0.907 135 G HN 1.813 nan 8.290 nan 0.000 0.572 136 D N -0.986 119.423 120.400 0.015 0.000 2.269 136 D HA 0.099 4.704 4.640 -0.059 0.000 0.208 136 D C 1.921 178.227 176.300 0.009 0.000 0.963 136 D CA 1.790 55.795 54.000 0.010 0.000 0.864 136 D CB -0.478 40.327 40.800 0.007 0.000 0.936 136 D HN 0.701 nan 8.370 nan 0.000 0.505 137 D N -0.097 120.312 120.400 0.015 0.000 2.157 137 D HA -0.202 4.403 4.640 -0.059 0.000 0.191 137 D C 2.005 178.315 176.300 0.016 0.000 1.004 137 D CA 1.784 55.795 54.000 0.018 0.000 0.854 137 D CB -0.046 40.770 40.800 0.026 0.000 0.936 137 D HN 0.473 nan 8.370 nan 0.000 0.446 138 K N 0.109 120.519 120.400 0.016 0.000 2.020 138 K HA -0.261 4.024 4.320 -0.059 0.000 0.212 138 K C 2.333 178.938 176.600 0.009 0.000 1.050 138 K CA 2.328 58.624 56.287 0.016 0.000 0.929 138 K CB -0.138 32.370 32.500 0.014 0.000 0.714 138 K HN 0.120 nan 8.250 nan 0.000 0.443 139 K N 0.293 120.694 120.400 0.002 0.000 2.152 139 K HA -0.076 4.209 4.320 -0.059 0.000 0.206 139 K C 2.171 178.762 176.600 -0.016 0.000 1.048 139 K CA 1.849 58.134 56.287 -0.003 0.000 0.933 139 K CB -1.489 31.008 32.500 -0.005 0.000 0.721 139 K HN 0.559 nan 8.250 nan 0.000 0.447 140 G N 0.713 109.498 108.800 -0.025 0.000 2.394 140 G HA2 -0.070 3.854 3.960 -0.059 0.000 0.214 140 G HA3 -0.070 3.854 3.960 -0.059 0.000 0.214 140 G C 1.631 176.470 174.900 -0.101 0.000 1.176 140 G CA 0.808 45.873 45.100 -0.058 0.000 0.786 140 G HN 0.368 nan 8.290 nan 0.000 0.533 141 I N 1.067 121.610 120.570 -0.046 0.000 2.127 141 I HA -0.129 4.005 4.170 -0.059 0.000 0.241 141 I C 3.004 179.081 176.117 -0.067 0.000 1.075 141 I CA 0.717 62.001 61.300 -0.027 0.000 1.334 141 I CB -1.269 36.785 38.000 0.091 0.000 1.040 141 I HN 0.018 nan 8.210 nan 0.000 0.405 142 V N 0.995 120.916 119.914 0.013 0.000 2.332 142 V HA -0.288 3.796 4.120 -0.059 0.000 0.248 142 V C 2.255 178.380 176.094 0.050 0.000 1.055 142 V CA 2.005 64.366 62.300 0.102 0.000 1.038 142 V CB -0.568 31.316 31.823 0.102 0.000 0.651 142 V HN 0.346 nan 8.190 nan 0.000 0.450 143 D N -0.974 119.402 120.400 -0.041 0.000 2.123 143 D HA -0.114 4.491 4.640 -0.059 0.000 0.200 143 D C 2.395 178.572 176.300 -0.204 0.000 0.976 143 D CA 0.763 54.718 54.000 -0.074 0.000 0.831 143 D CB -0.184 40.579 40.800 -0.062 0.000 0.974 143 D HN 0.450 nan 8.370 nan 0.000 0.469 144 Q N 0.407 119.997 119.800 -0.349 0.000 2.062 144 Q HA -0.194 4.111 4.340 -0.059 0.000 0.209 144 Q C 2.200 177.862 176.000 -0.564 0.000 0.996 144 Q CA 1.508 56.939 55.803 -0.620 0.000 0.859 144 Q CB -0.688 27.278 28.738 -1.286 0.000 0.920 144 Q HN 0.181 nan 8.270 nan 0.000 0.415 145 S N 0.386 115.812 115.700 -0.457 0.000 2.348 145 S HA -0.247 4.188 4.470 -0.059 0.000 0.221 145 S C 2.014 176.169 174.600 -0.741 0.000 1.033 145 S CA 1.799 59.697 58.200 -0.503 0.000 1.010 145 S CB -0.159 62.854 63.200 -0.310 0.000 0.891 145 S HN 0.439 nan 8.310 nan 0.000 0.442 146 Q N -0.325 119.111 119.800 -0.606 0.000 2.112 146 Q HA -0.171 4.134 4.340 -0.059 0.000 0.206 146 Q C 2.037 177.833 176.000 -0.341 0.000 0.987 146 Q CA 1.711 57.209 55.803 -0.508 0.000 0.858 146 Q CB -0.138 28.584 28.738 -0.026 0.000 0.905 146 Q HN 0.476 nan 8.270 nan 0.000 0.420 147 Q N -0.875 118.765 119.800 -0.266 0.000 2.389 147 Q HA 0.071 4.375 4.340 -0.059 0.000 0.204 147 Q C 1.705 177.568 176.000 -0.229 0.000 0.944 147 Q CA 0.954 56.650 55.803 -0.178 0.000 0.908 147 Q CB 0.089 28.756 28.738 -0.118 0.000 1.002 147 Q HN 0.472 nan 8.270 nan 0.000 0.493 148 A N 0.001 122.610 122.820 -0.352 0.000 1.854 148 A HA -0.164 4.121 4.320 -0.059 0.000 0.214 148 A C 1.726 179.078 177.584 -0.387 0.000 1.192 148 A CA 0.960 52.790 52.037 -0.344 0.000 0.611 148 A CB -0.785 17.971 19.000 -0.406 0.000 0.832 148 A HN 0.233 nan 8.150 nan 0.000 0.442 149 Y N -0.092 119.852 120.300 -0.593 0.000 2.081 149 Y HA -0.291 4.221 4.550 -0.063 0.000 0.280 149 Y C 2.736 178.228 175.900 -0.681 0.000 1.163 149 Y CA 1.903 59.460 58.100 -0.905 0.000 1.135 149 Y CB -0.999 36.330 38.460 -1.885 0.000 0.970 149 Y HN 0.425 nan 8.280 nan 0.000 0.498 150 Q N 0.528 120.125 119.800 -0.337 0.000 2.061 150 Q HA -0.233 4.072 4.340 -0.059 0.000 0.204 150 Q C 2.221 178.317 176.000 0.160 0.000 0.984 150 Q CA 2.203 58.071 55.803 0.109 0.000 0.846 150 Q CB -0.413 28.427 28.738 0.169 0.000 0.902 150 Q HN 0.607 nan 8.270 nan 0.000 0.421 151 E N -1.270 118.954 120.200 0.039 0.000 2.150 151 E HA -0.165 4.150 4.350 -0.059 0.000 0.193 151 E C 1.685 178.326 176.600 0.069 0.000 0.985 151 E CA 0.842 57.272 56.400 0.050 0.000 0.814 151 E CB -0.166 29.536 29.700 0.002 0.000 0.752 151 E HN 0.449 nan 8.360 nan 0.000 0.466 152 A N 0.673 123.527 122.820 0.056 0.000 1.898 152 A HA -0.168 4.117 4.320 -0.059 0.000 0.216 152 A C 1.937 179.623 177.584 0.170 0.000 1.181 152 A CA 1.121 53.207 52.037 0.083 0.000 0.620 152 A CB -0.799 18.235 19.000 0.056 0.000 0.819 152 A HN 0.461 nan 8.150 nan 0.000 0.442 153 F N 1.035 121.034 119.950 0.081 0.000 2.075 153 F HA -0.142 4.357 4.527 -0.046 0.000 0.297 153 F C 2.215 178.088 175.800 0.123 0.000 1.113 153 F CA 2.127 60.228 58.000 0.168 0.000 1.218 153 F CB -0.534 38.677 39.000 0.352 0.000 0.984 153 F HN 0.381 nan 8.300 nan 0.000 0.472 154 E N 0.340 120.625 120.200 0.142 0.000 2.058 154 E HA -0.245 4.069 4.350 -0.059 0.000 0.194 154 E C 2.345 178.920 176.600 -0.042 0.000 0.997 154 E CA 1.967 58.370 56.400 0.005 0.000 0.801 154 E CB -0.384 29.367 29.700 0.085 0.000 0.746 154 E HN 0.468 nan 8.360 nan 0.000 0.450 155 I N 1.246 121.817 120.570 0.001 0.000 2.361 155 I HA -0.248 3.887 4.170 -0.059 0.000 0.251 155 I C 2.611 178.699 176.117 -0.048 0.000 1.133 155 I CA 1.217 62.508 61.300 -0.016 0.000 1.413 155 I CB -0.373 37.630 38.000 0.004 0.000 1.073 155 I HN 0.144 nan 8.210 nan 0.000 0.424 156 S N 0.310 115.974 115.700 -0.061 0.000 2.436 156 S HA -0.091 4.344 4.470 -0.059 0.000 0.228 156 S C 2.110 176.628 174.600 -0.137 0.000 1.014 156 S CA 0.513 58.662 58.200 -0.086 0.000 0.950 156 S CB -0.138 63.037 63.200 -0.041 0.000 0.784 156 S HN 0.216 nan 8.310 nan 0.000 0.504 157 K N 1.017 121.276 120.400 -0.235 0.000 2.148 157 K HA 0.147 4.432 4.320 -0.059 0.000 0.204 157 K C 2.782 179.306 176.600 -0.127 0.000 1.050 157 K CA 1.383 57.528 56.287 -0.237 0.000 0.942 157 K CB -1.155 31.128 32.500 -0.362 0.000 0.724 157 K HN 0.841 nan 8.250 nan 0.000 0.446 158 K N 0.817 121.158 120.400 -0.099 0.000 2.137 158 K HA 0.092 4.376 4.320 -0.059 0.000 0.202 158 K C 1.816 178.388 176.600 -0.046 0.000 1.052 158 K CA 1.524 57.776 56.287 -0.058 0.000 0.961 158 K CB -0.121 32.354 32.500 -0.041 0.000 0.741 158 K HN 0.495 nan 8.250 nan 0.000 0.452 159 E N -1.336 118.833 120.200 -0.052 0.000 2.601 159 E HA 0.332 4.646 4.350 -0.059 0.000 0.219 159 E C -0.357 176.213 176.600 -0.051 0.000 0.964 159 E CA -0.222 56.152 56.400 -0.043 0.000 1.050 159 E CB 0.642 30.320 29.700 -0.037 0.000 1.068 159 E HN 0.489 nan 8.360 nan 0.000 0.496 160 M N 0.411 119.974 119.600 -0.061 0.000 2.662 160 M HA 0.348 4.792 4.480 -0.059 0.000 0.310 160 M C -0.362 175.940 176.300 0.004 0.000 1.204 160 M CA -0.743 54.524 55.300 -0.056 0.000 0.891 160 M CB 2.159 34.669 32.600 -0.150 0.000 1.732 160 M HN -0.185 nan 8.290 nan 0.000 0.467 161 Q N 1.223 121.061 119.800 0.063 0.000 2.354 161 Q HA 0.166 4.471 4.340 -0.059 0.000 0.244 161 Q C -1.665 174.378 176.000 0.072 0.000 0.969 161 Q CA -1.511 54.329 55.803 0.062 0.000 0.885 161 Q CB 0.955 29.741 28.738 0.080 0.000 1.241 161 Q HN 0.278 nan 8.270 nan 0.000 0.461 162 P HA -0.191 nan 4.420 nan 0.000 0.218 162 P C 0.729 178.059 177.300 0.050 0.000 1.146 162 P CA 1.589 64.712 63.100 0.037 0.000 0.820 162 P CB 0.143 31.852 31.700 0.015 0.000 0.778 163 T N -6.266 108.318 114.554 0.050 0.000 3.105 163 T HA 0.010 4.324 4.350 -0.059 0.000 0.253 163 T C 0.737 175.475 174.700 0.063 0.000 1.047 163 T CA -0.307 61.816 62.100 0.038 0.000 0.944 163 T CB -0.903 67.969 68.868 0.006 0.000 1.016 163 T HN 0.098 nan 8.240 nan 0.000 0.544 164 H N 3.776 122.860 119.070 0.024 0.000 3.070 164 H HA 0.100 4.621 4.556 -0.059 0.000 0.313 164 H C -1.447 173.908 175.328 0.045 0.000 0.997 164 H CA -1.377 54.691 56.048 0.033 0.000 1.438 164 H CB 1.551 31.333 29.762 0.033 0.000 1.455 164 H HN 0.104 nan 8.280 nan 0.000 0.575 165 P HA -0.165 nan 4.420 nan 0.000 0.217 165 P C 1.667 179.099 177.300 0.221 0.000 1.148 165 P CA 1.192 64.337 63.100 0.075 0.000 0.828 165 P CB 0.349 32.041 31.700 -0.014 0.000 0.783 166 I N -0.678 120.171 120.570 0.464 0.000 2.500 166 I HA -0.105 4.030 4.170 -0.059 0.000 0.252 166 I C 2.981 179.221 176.117 0.205 0.000 1.142 166 I CA 0.751 62.247 61.300 0.326 0.000 1.451 166 I CB -0.379 37.832 38.000 0.351 0.000 1.093 166 I HN -0.120 nan 8.210 nan 0.000 0.430 167 R N 0.933 121.559 120.500 0.210 0.000 2.073 167 R HA -0.160 4.145 4.340 -0.059 0.000 0.229 167 R C 2.304 178.707 176.300 0.172 0.000 1.120 167 R CA 1.269 57.456 56.100 0.144 0.000 0.967 167 R CB -0.101 30.261 30.300 0.103 0.000 0.862 167 R HN 0.158 nan 8.270 nan 0.000 0.436 168 L N 0.656 121.979 121.223 0.166 0.000 2.046 168 L HA -0.015 4.290 4.340 -0.059 0.000 0.208 168 L C 2.358 179.312 176.870 0.140 0.000 1.077 168 L CA 2.229 57.156 54.840 0.143 0.000 0.747 168 L CB -1.245 40.880 42.059 0.110 0.000 0.896 168 L HN 0.415 nan 8.230 nan 0.000 0.432 169 G N -0.929 107.948 108.800 0.128 0.000 2.422 169 G HA2 -0.274 3.651 3.960 -0.059 0.000 0.218 169 G HA3 -0.274 3.651 3.960 -0.059 0.000 0.218 169 G C 1.644 176.608 174.900 0.107 0.000 1.146 169 G CA 0.887 46.048 45.100 0.102 0.000 0.769 169 G HN 0.414 nan 8.290 nan 0.000 0.547 170 L N 1.109 122.412 121.223 0.133 0.000 2.083 170 L HA 0.206 4.511 4.340 -0.059 0.000 0.209 170 L C 2.909 179.894 176.870 0.191 0.000 1.083 170 L CA 2.186 57.118 54.840 0.153 0.000 0.752 170 L CB -0.496 41.679 42.059 0.193 0.000 0.899 170 L HN 0.189 nan 8.230 nan 0.000 0.433 171 A N -0.339 122.628 122.820 0.244 0.000 1.898 171 A HA -0.150 4.135 4.320 -0.059 0.000 0.216 171 A C 2.218 179.906 177.584 0.174 0.000 1.181 171 A CA 1.732 53.921 52.037 0.253 0.000 0.620 171 A CB -1.018 18.147 19.000 0.275 0.000 0.819 171 A HN 0.504 nan 8.150 nan 0.000 0.442 172 L N 0.650 121.960 121.223 0.146 0.000 1.989 172 L HA -0.203 4.102 4.340 -0.059 0.000 0.211 172 L C 1.743 178.687 176.870 0.123 0.000 1.071 172 L CA 2.597 57.513 54.840 0.126 0.000 0.749 172 L CB -0.890 41.226 42.059 0.094 0.000 0.890 172 L HN 0.361 nan 8.230 nan 0.000 0.431 173 N N -1.116 117.623 118.700 0.064 0.000 2.244 173 N HA -0.174 4.531 4.740 -0.059 0.000 0.183 173 N C 1.697 177.096 175.510 -0.187 0.000 1.016 173 N CA 1.061 54.106 53.050 -0.008 0.000 0.866 173 N CB -0.538 37.948 38.487 -0.001 0.000 0.980 173 N HN 0.341 nan 8.380 nan 0.000 0.430 174 F N 2.000 121.661 119.950 -0.482 0.000 2.186 174 F HA -0.055 4.434 4.527 -0.063 0.000 0.299 174 F C 2.389 178.126 175.800 -0.106 0.000 1.090 174 F CA 0.858 58.475 58.000 -0.638 0.000 1.307 174 F CB -0.826 37.896 39.000 -0.464 0.000 1.019 174 F HN 0.058 nan 8.300 nan 0.000 0.489 175 S N -0.568 115.247 115.700 0.193 0.000 2.383 175 S HA -0.121 4.314 4.470 -0.059 0.000 0.227 175 S C 2.170 176.937 174.600 0.280 0.000 1.026 175 S CA 1.307 59.654 58.200 0.246 0.000 0.981 175 S CB -1.157 62.234 63.200 0.319 0.000 0.818 175 S HN 0.119 nan 8.310 nan 0.000 0.472 176 V N 1.290 121.395 119.914 0.319 0.000 2.490 176 V HA -0.080 4.005 4.120 -0.059 0.000 0.250 176 V C 2.117 178.332 176.094 0.202 0.000 1.061 176 V CA 1.948 64.435 62.300 0.312 0.000 1.064 176 V CB -1.074 30.920 31.823 0.285 0.000 0.670 176 V HN 0.600 nan 8.190 nan 0.000 0.461 177 F N 0.029 119.990 119.950 0.017 0.000 2.134 177 F HA -0.189 4.323 4.527 -0.024 0.000 0.299 177 F C 2.179 177.956 175.800 -0.038 0.000 1.097 177 F CA 1.599 59.588 58.000 -0.019 0.000 1.264 177 F CB -0.423 38.523 39.000 -0.091 0.000 1.001 177 F HN 0.164 nan 8.300 nan 0.000 0.479 178 Y N -1.185 119.049 120.300 -0.110 0.000 2.200 178 Y HA -0.211 4.273 4.550 -0.110 0.000 0.290 178 Y C 2.407 178.093 175.900 -0.356 0.000 1.137 178 Y CA 2.095 60.025 58.100 -0.283 0.000 1.163 178 Y CB -1.246 37.085 38.460 -0.215 0.000 0.988 178 Y HN 0.227 nan 8.280 nan 0.000 0.518 179 Y N 0.316 120.417 120.300 -0.332 0.000 2.133 179 Y HA -0.213 4.317 4.550 -0.032 0.000 0.287 179 Y C 2.378 178.071 175.900 -0.344 0.000 1.134 179 Y CA 2.142 59.920 58.100 -0.537 0.000 1.133 179 Y CB -0.074 37.747 38.460 -1.064 0.000 0.987 179 Y HN 0.073 nan 8.280 nan 0.000 0.502 180 E N -0.900 119.241 120.200 -0.098 0.000 2.166 180 E HA -0.012 4.303 4.350 -0.059 0.000 0.192 180 E C 1.751 178.247 176.600 -0.174 0.000 0.967 180 E CA 0.909 57.272 56.400 -0.062 0.000 0.840 180 E CB 0.028 29.790 29.700 0.104 0.000 0.795 180 E HN 0.353 nan 8.360 nan 0.000 0.470 181 I N -0.182 120.205 120.570 -0.306 0.000 2.681 181 I HA -0.043 4.092 4.170 -0.059 0.000 0.247 181 I C 1.681 177.559 176.117 -0.399 0.000 1.091 181 I CA 0.473 61.560 61.300 -0.355 0.000 1.442 181 I CB -0.941 36.783 38.000 -0.461 0.000 1.219 181 I HN 0.154 nan 8.210 nan 0.000 0.451 182 L N 1.014 121.894 121.223 -0.571 0.000 2.465 182 L HA -0.002 4.303 4.340 -0.059 0.000 0.224 182 L C 0.206 176.925 176.870 -0.253 0.000 1.145 182 L CA 0.749 55.374 54.840 -0.358 0.000 0.834 182 L CB -1.626 40.248 42.059 -0.307 0.000 0.944 182 L HN 0.386 nan 8.230 nan 0.000 0.451 183 N N -1.155 117.356 118.700 -0.314 0.000 2.735 183 N HA -0.191 4.514 4.740 -0.059 0.000 0.248 183 N C -0.495 174.841 175.510 -0.291 0.000 1.083 183 N CA 0.931 53.778 53.050 -0.338 0.000 0.703 183 N CB -1.159 37.181 38.487 -0.245 0.000 1.005 183 N HN 0.190 nan 8.380 nan 0.000 0.550 184 S N -0.126 115.419 115.700 -0.258 0.000 2.252 184 S HA 0.237 4.672 4.470 -0.059 0.000 0.180 184 S C -1.407 173.051 174.600 -0.236 0.000 1.534 184 S CA -1.008 57.072 58.200 -0.200 0.000 1.141 184 S CB 1.325 64.454 63.200 -0.118 0.000 1.122 184 S HN 0.180 nan 8.310 nan 0.000 0.475 185 P HA -0.169 nan 4.420 nan 0.000 0.218 185 P C 1.149 178.398 177.300 -0.085 0.000 1.148 185 P CA 1.108 64.113 63.100 -0.157 0.000 0.822 185 P CB 0.461 32.100 31.700 -0.101 0.000 0.784 186 E N 0.105 120.242 120.200 -0.106 0.000 2.072 186 E HA -0.174 4.140 4.350 -0.059 0.000 0.190 186 E C 2.193 178.709 176.600 -0.140 0.000 0.982 186 E CA 0.976 57.324 56.400 -0.086 0.000 0.803 186 E CB -0.111 29.539 29.700 -0.083 0.000 0.755 186 E HN 0.058 nan 8.360 nan 0.000 0.453 187 K N 0.258 120.514 120.400 -0.240 0.000 2.155 187 K HA -0.051 4.234 4.320 -0.059 0.000 0.203 187 K C 1.804 178.154 176.600 -0.417 0.000 1.052 187 K CA 1.083 57.125 56.287 -0.408 0.000 0.948 187 K CB -0.071 32.026 32.500 -0.672 0.000 0.728 187 K HN 0.114 nan 8.250 nan 0.000 0.448 188 A N 0.493 123.142 122.820 -0.284 0.000 1.877 188 A HA -0.174 4.110 4.320 -0.059 0.000 0.216 188 A C 2.402 180.028 177.584 0.070 0.000 1.186 188 A CA 1.702 53.648 52.037 -0.150 0.000 0.620 188 A CB -1.134 17.642 19.000 -0.373 0.000 0.822 188 A HN 0.541 nan 8.150 nan 0.000 0.443 189 C N -0.343 119.017 119.300 0.100 0.000 2.432 189 C HA -0.094 4.331 4.460 -0.059 0.000 0.277 189 C C 3.496 178.532 174.990 0.076 0.000 1.249 189 C CA 1.494 60.625 59.018 0.188 0.000 1.725 189 C CB -1.193 26.637 27.740 0.151 0.000 2.028 189 C HN 0.803 nan 8.230 nan 0.000 0.477 190 S N 0.729 116.424 115.700 -0.009 0.000 2.356 190 S HA -0.188 4.247 4.470 -0.059 0.000 0.223 190 S C 1.901 176.496 174.600 -0.009 0.000 1.032 190 S CA 1.708 59.895 58.200 -0.021 0.000 1.005 190 S CB -0.854 62.310 63.200 -0.061 0.000 0.867 190 S HN 0.633 nan 8.310 nan 0.000 0.449 191 L N 1.114 122.293 121.223 -0.073 0.000 2.043 191 L HA -0.131 4.173 4.340 -0.059 0.000 0.212 191 L C 2.931 179.841 176.870 0.068 0.000 1.075 191 L CA 1.727 56.534 54.840 -0.055 0.000 0.752 191 L CB -0.779 41.139 42.059 -0.235 0.000 0.891 191 L HN 0.542 nan 8.230 nan 0.000 0.432 192 A N -0.858 122.029 122.820 0.111 0.000 1.872 192 A HA -0.208 4.077 4.320 -0.059 0.000 0.214 192 A C 2.367 180.031 177.584 0.134 0.000 1.187 192 A CA 1.509 53.631 52.037 0.142 0.000 0.614 192 A CB -0.511 18.581 19.000 0.154 0.000 0.826 192 A HN 0.326 nan 8.150 nan 0.000 0.442 193 K N -0.230 120.229 120.400 0.099 0.000 2.103 193 K HA -0.180 4.104 4.320 -0.059 0.000 0.207 193 K C 2.188 178.877 176.600 0.148 0.000 1.048 193 K CA 2.057 58.403 56.287 0.097 0.000 0.930 193 K CB -0.343 32.188 32.500 0.051 0.000 0.716 193 K HN 0.607 nan 8.250 nan 0.000 0.444 194 T N -1.427 113.203 114.554 0.127 0.000 2.942 194 T HA 0.050 4.364 4.350 -0.059 0.000 0.265 194 T C 1.905 176.695 174.700 0.150 0.000 1.062 194 T CA 1.057 63.234 62.100 0.129 0.000 1.139 194 T CB -0.019 68.912 68.868 0.105 0.000 0.883 194 T HN 0.213 nan 8.240 nan 0.000 0.468 195 A N 0.446 123.373 122.820 0.178 0.000 1.898 195 A HA 0.147 4.432 4.320 -0.059 0.000 0.216 195 A C 2.037 179.716 177.584 0.158 0.000 1.181 195 A CA 1.275 53.416 52.037 0.175 0.000 0.620 195 A CB -1.144 17.979 19.000 0.204 0.000 0.819 195 A HN 0.600 nan 8.150 nan 0.000 0.442 196 F N 1.154 121.134 119.950 0.050 0.000 2.102 196 F HA -0.182 4.310 4.527 -0.059 0.000 0.298 196 F C 1.753 177.570 175.800 0.028 0.000 1.105 196 F CA 2.130 60.148 58.000 0.030 0.000 1.239 196 F CB -0.059 38.948 39.000 0.011 0.000 0.991 196 F HN 0.222 nan 8.300 nan 0.000 0.474 197 D N 0.200 120.743 120.400 0.238 0.000 2.117 197 D HA -0.145 4.459 4.640 -0.059 0.000 0.198 197 D C 2.134 178.437 176.300 0.006 0.000 0.982 197 D CA 1.424 55.501 54.000 0.128 0.000 0.828 197 D CB -0.392 40.504 40.800 0.159 0.000 0.967 197 D HN 0.475 nan 8.370 nan 0.000 0.464 198 E N 0.385 120.598 120.200 0.021 0.000 2.150 198 E HA -0.055 4.260 4.350 -0.059 0.000 0.193 198 E C 2.010 178.588 176.600 -0.038 0.000 0.985 198 E CA 0.816 57.218 56.400 0.003 0.000 0.814 198 E CB 0.063 29.779 29.700 0.027 0.000 0.752 198 E HN 0.176 nan 8.360 nan 0.000 0.466 199 A N 1.084 123.858 122.820 -0.076 0.000 1.897 199 A HA -0.101 4.184 4.320 -0.059 0.000 0.215 199 A C 2.134 179.614 177.584 -0.172 0.000 1.181 199 A CA 0.641 52.614 52.037 -0.107 0.000 0.620 199 A CB -0.408 18.525 19.000 -0.112 0.000 0.821 199 A HN 0.223 nan 8.150 nan 0.000 0.443 200 I N -0.233 120.153 120.570 -0.306 0.000 2.567 200 I HA -0.164 3.971 4.170 -0.059 0.000 0.257 200 I C 2.150 178.179 176.117 -0.146 0.000 1.184 200 I CA 1.108 62.220 61.300 -0.314 0.000 1.451 200 I CB 0.070 37.773 38.000 -0.495 0.000 1.089 200 I HN 0.278 nan 8.210 nan 0.000 0.441 201 A N -0.407 122.355 122.820 -0.096 0.000 2.276 201 A HA 0.091 4.376 4.320 -0.059 0.000 0.212 201 A C 1.055 178.614 177.584 -0.041 0.000 1.230 201 A CA 0.409 52.417 52.037 -0.048 0.000 0.844 201 A CB -0.405 18.581 19.000 -0.023 0.000 0.860 201 A HN 0.571 nan 8.150 nan 0.000 0.486 202 E N -0.699 119.471 120.200 -0.051 0.000 3.586 202 E HA 0.118 4.433 4.350 -0.059 0.000 0.175 202 E C -0.079 176.499 176.600 -0.038 0.000 0.980 202 E CA -0.328 56.051 56.400 -0.035 0.000 1.391 202 E CB 0.375 30.061 29.700 -0.023 0.000 1.101 202 E HN 0.225 nan 8.360 nan 0.000 0.440 203 L N 1.281 122.474 121.223 -0.049 0.000 2.265 203 L HA -0.118 4.187 4.340 -0.059 0.000 0.215 203 L C 1.420 178.267 176.870 -0.037 0.000 1.117 203 L CA 2.008 56.821 54.840 -0.046 0.000 0.782 203 L CB -1.496 40.531 42.059 -0.054 0.000 0.914 203 L HN 0.384 nan 8.230 nan 0.000 0.441 204 D N -1.697 118.682 120.400 -0.034 0.000 1.998 204 D HA -0.011 4.594 4.640 -0.059 0.000 0.237 204 D C 1.374 177.661 176.300 -0.023 0.000 1.289 204 D CA 2.023 56.006 54.000 -0.030 0.000 0.939 204 D CB -0.483 40.304 40.800 -0.023 0.000 1.437 204 D HN 0.452 nan 8.370 nan 0.000 0.544 205 T N -2.942 111.602 114.554 -0.017 0.000 8.953 205 T HA -0.254 4.061 4.350 -0.059 0.000 0.377 205 T C 0.557 175.256 174.700 -0.002 0.000 1.724 205 T CA 1.709 63.805 62.100 -0.007 0.000 2.600 205 T CB -1.970 66.896 68.868 -0.004 0.000 2.851 205 T HN 0.665 nan 8.240 nan 0.000 1.242 206 L N 1.783 123.004 121.223 -0.003 0.000 2.456 206 L HA 0.593 4.898 4.340 -0.059 0.000 0.257 206 L C 1.094 177.978 176.870 0.022 0.000 1.162 206 L CA -0.108 54.743 54.840 0.019 0.000 0.808 206 L CB 1.274 43.362 42.059 0.050 0.000 1.136 206 L HN 0.540 nan 8.230 nan 0.000 0.466 207 S N -0.783 114.947 115.700 0.050 0.000 2.751 207 S HA 0.513 4.948 4.470 -0.059 0.000 0.310 207 S C 0.626 175.312 174.600 0.144 0.000 1.128 207 S CA -0.100 58.133 58.200 0.053 0.000 0.931 207 S CB 1.471 64.687 63.200 0.027 0.000 1.177 207 S HN 0.604 nan 8.310 nan 0.000 0.530 208 E N 0.581 120.855 120.200 0.124 0.000 2.152 208 E HA -0.104 4.210 4.350 -0.059 0.000 0.192 208 E C 1.783 178.489 176.600 0.178 0.000 0.983 208 E CA 1.359 57.887 56.400 0.212 0.000 0.818 208 E CB -0.958 28.810 29.700 0.112 0.000 0.758 208 E HN 0.828 nan 8.360 nan 0.000 0.467 209 E N 0.462 120.705 120.200 0.072 0.000 2.358 209 E HA -0.067 4.247 4.350 -0.059 0.000 0.195 209 E C 1.882 178.455 176.600 -0.045 0.000 1.010 209 E CA 1.560 57.963 56.400 0.005 0.000 0.856 209 E CB 0.122 29.817 29.700 -0.008 0.000 0.795 209 E HN 0.559 nan 8.360 nan 0.000 0.504 210 S N -0.309 115.380 115.700 -0.019 0.000 2.559 210 S HA -0.009 4.426 4.470 -0.059 0.000 0.226 210 S C 1.874 176.430 174.600 -0.074 0.000 1.030 210 S CA -0.122 58.031 58.200 -0.079 0.000 0.956 210 S CB -0.863 62.260 63.200 -0.128 0.000 0.900 210 S HN 0.415 nan 8.310 nan 0.000 0.510 211 Y N 2.083 122.357 120.300 -0.042 0.000 2.274 211 Y HA 0.166 4.681 4.550 -0.059 0.000 0.290 211 Y C 2.365 178.251 175.900 -0.022 0.000 1.145 211 Y CA 1.029 59.108 58.100 -0.034 0.000 1.203 211 Y CB -1.096 37.347 38.460 -0.029 0.000 0.984 211 Y HN 0.305 nan 8.280 nan 0.000 0.533 212 K N 0.957 120.842 120.400 -0.859 0.000 2.057 212 K HA -0.125 4.159 4.320 -0.059 0.000 0.206 212 K C 1.560 178.038 176.600 -0.203 0.000 1.050 212 K CA 1.826 57.798 56.287 -0.525 0.000 0.935 212 K CB -1.197 30.965 32.500 -0.564 0.000 0.715 212 K HN 0.537 nan 8.250 nan 0.000 0.439 213 D N 0.171 120.466 120.400 -0.175 0.000 2.117 213 D HA -0.052 4.552 4.640 -0.059 0.000 0.198 213 D C 2.172 178.452 176.300 -0.034 0.000 0.982 213 D CA 1.614 55.568 54.000 -0.078 0.000 0.828 213 D CB -0.198 40.566 40.800 -0.060 0.000 0.967 213 D HN 0.363 nan 8.370 nan 0.000 0.464 214 S N -0.018 115.663 115.700 -0.032 0.000 2.383 214 S HA -0.108 4.327 4.470 -0.059 0.000 0.227 214 S C 2.150 176.759 174.600 0.014 0.000 1.026 214 S CA 1.606 59.807 58.200 0.001 0.000 0.981 214 S CB -0.269 62.931 63.200 -0.000 0.000 0.818 214 S HN 0.500 nan 8.310 nan 0.000 0.472 215 T N 0.669 115.238 114.554 0.024 0.000 2.985 215 T HA 0.073 4.388 4.350 -0.059 0.000 0.266 215 T C 1.732 176.456 174.700 0.039 0.000 1.076 215 T CA 0.655 62.777 62.100 0.038 0.000 1.135 215 T CB -0.398 68.515 68.868 0.075 0.000 0.890 215 T HN 0.232 nan 8.240 nan 0.000 0.480 216 L N 1.036 122.271 121.223 0.021 0.000 2.056 216 L HA 0.259 4.564 4.340 -0.059 0.000 0.207 216 L C 2.211 179.102 176.870 0.034 0.000 1.078 216 L CA 1.291 56.144 54.840 0.021 0.000 0.749 216 L CB -0.694 41.366 42.059 0.001 0.000 0.901 216 L HN 0.270 nan 8.230 nan 0.000 0.433 217 I N -1.023 119.569 120.570 0.037 0.000 2.226 217 I HA -0.322 3.813 4.170 -0.059 0.000 0.245 217 I C 2.455 178.622 176.117 0.082 0.000 1.100 217 I CA 1.588 62.920 61.300 0.052 0.000 1.374 217 I CB -0.292 37.742 38.000 0.058 0.000 1.057 217 I HN 0.285 nan 8.210 nan 0.000 0.413 218 M N -0.161 119.495 119.600 0.094 0.000 2.080 218 M HA -0.280 4.165 4.480 -0.059 0.000 0.260 218 M C 2.388 178.850 176.300 0.271 0.000 1.068 218 M CA 1.929 57.338 55.300 0.181 0.000 1.109 218 M CB -0.472 32.145 32.600 0.028 0.000 1.342 218 M HN 0.220 nan 8.290 nan 0.000 0.405 219 Q N 0.274 120.171 119.800 0.162 0.000 2.112 219 Q HA -0.193 4.112 4.340 -0.059 0.000 0.206 219 Q C 2.001 178.014 176.000 0.022 0.000 0.987 219 Q CA 1.433 57.300 55.803 0.107 0.000 0.858 219 Q CB -0.381 28.393 28.738 0.059 0.000 0.905 219 Q HN 0.547 nan 8.270 nan 0.000 0.420 220 L N -0.063 121.165 121.223 0.009 0.000 2.156 220 L HA -0.156 4.149 4.340 -0.059 0.000 0.208 220 L C 2.244 179.049 176.870 -0.109 0.000 1.095 220 L CA 0.621 55.428 54.840 -0.055 0.000 0.770 220 L CB -0.394 41.646 42.059 -0.031 0.000 0.914 220 L HN 0.223 nan 8.230 nan 0.000 0.439 221 L N -0.286 120.920 121.223 -0.028 0.000 2.012 221 L HA -0.240 4.065 4.340 -0.059 0.000 0.210 221 L C 2.898 179.644 176.870 -0.207 0.000 1.073 221 L CA 1.410 56.215 54.840 -0.057 0.000 0.748 221 L CB -0.428 41.707 42.059 0.128 0.000 0.891 221 L HN 0.220 nan 8.230 nan 0.000 0.431 222 R N -0.004 120.371 120.500 -0.208 0.000 2.073 222 R HA -0.180 4.125 4.340 -0.059 0.000 0.234 222 R C 1.955 178.057 176.300 -0.330 0.000 1.134 222 R CA 1.847 57.715 56.100 -0.388 0.000 0.952 222 R CB -0.127 29.899 30.300 -0.457 0.000 0.850 222 R HN 0.314 nan 8.270 nan 0.000 0.433 223 D N -0.184 120.058 120.400 -0.263 0.000 2.144 223 D HA -0.145 4.460 4.640 -0.059 0.000 0.199 223 D C 1.406 177.453 176.300 -0.422 0.000 0.984 223 D CA 1.283 55.124 54.000 -0.264 0.000 0.834 223 D CB -0.379 40.307 40.800 -0.191 0.000 0.955 223 D HN 0.407 nan 8.370 nan 0.000 0.465 224 N N 0.032 118.371 118.700 -0.600 0.000 2.106 224 N HA -0.066 4.639 4.740 -0.059 0.000 0.188 224 N C 2.024 176.757 175.510 -1.295 0.000 1.029 224 N CA 0.324 52.672 53.050 -1.170 0.000 0.848 224 N CB -0.021 37.622 38.487 -1.407 0.000 1.007 224 N HN 0.067 nan 8.380 nan 0.000 0.423 225 L N 0.615 121.373 121.223 -0.775 0.000 2.013 225 L HA -0.239 4.066 4.340 -0.059 0.000 0.212 225 L C 2.377 179.073 176.870 -0.290 0.000 1.073 225 L CA 1.279 55.875 54.840 -0.407 0.000 0.753 225 L CB -0.692 41.198 42.059 -0.282 0.000 0.890 225 L HN 0.250 nan 8.230 nan 0.000 0.432 226 T N -0.210 114.161 114.554 -0.304 0.000 2.788 226 T HA -0.189 4.125 4.350 -0.059 0.000 0.268 226 T C 1.718 176.313 174.700 -0.175 0.000 1.044 226 T CA 1.435 63.415 62.100 -0.199 0.000 1.139 226 T CB -0.169 68.591 68.868 -0.180 0.000 0.867 226 T HN 0.160 nan 8.240 nan 0.000 0.454 227 L N -0.317 120.731 121.223 -0.291 0.000 2.109 227 L HA 0.089 4.394 4.340 -0.059 0.000 0.207 227 L C 1.642 178.494 176.870 -0.031 0.000 1.086 227 L CA 1.439 56.160 54.840 -0.199 0.000 0.760 227 L CB -0.593 41.290 42.059 -0.293 0.000 0.910 227 L HN 0.323 nan 8.230 nan 0.000 0.437 228 W N -0.536 120.645 121.300 -0.197 0.000 2.800 228 W HA 0.194 4.842 4.660 -0.020 0.000 0.249 228 W C 0.958 177.459 176.519 -0.030 0.000 1.294 228 W CA 0.271 57.512 57.345 -0.173 0.000 1.402 228 W CB -1.455 27.831 29.460 -0.290 0.000 1.126 228 W HN 0.094 nan 8.180 nan 0.000 0.652 229 T N 0.792 115.431 114.554 0.142 0.000 3.273 229 T HA 0.399 4.714 4.350 -0.059 0.000 0.242 229 T C -0.023 174.711 174.700 0.056 0.000 1.228 229 T CA 0.392 62.544 62.100 0.087 0.000 1.173 229 T CB 0.182 69.071 68.868 0.036 0.000 1.134 229 T HN -0.219 nan 8.240 nan 0.000 0.635 230 S N 0.000 115.750 115.700 0.083 0.000 2.498 230 S HA 0.000 4.435 4.470 -0.059 0.000 0.327 230 S CA 0.000 58.236 58.200 0.061 0.000 1.107 230 S CB 0.000 63.224 63.200 0.040 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517