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 2c1j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE GAEKKQQMAR 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 D N 2.827 123.220 120.400 -0.012 0.000 2.506 2 D HA 0.315 4.956 4.640 0.001 0.000 0.272 2 D C 0.330 176.621 176.300 -0.015 0.000 1.214 2 D CA -0.385 53.607 54.000 -0.013 0.000 1.067 2 D CB 1.426 42.220 40.800 -0.010 0.000 1.117 2 D HN 0.533 nan 8.370 nan 0.000 0.578 3 K N -0.118 120.273 120.400 -0.016 0.000 2.026 3 K HA -0.133 4.188 4.320 0.001 0.000 0.208 3 K C 1.593 178.186 176.600 -0.012 0.000 1.048 3 K CA 1.079 57.356 56.287 -0.017 0.000 0.929 3 K CB -0.517 31.973 32.500 -0.017 0.000 0.713 3 K HN 0.405 nan 8.250 nan 0.000 0.439 4 N N 1.209 119.903 118.700 -0.009 0.000 2.223 4 N HA -0.129 4.612 4.740 0.001 0.000 0.185 4 N C 1.660 177.166 175.510 -0.007 0.000 1.016 4 N CA 0.929 53.975 53.050 -0.006 0.000 0.863 4 N CB 0.023 38.507 38.487 -0.005 0.000 0.983 4 N HN 0.386 nan 8.380 nan 0.000 0.429 5 E N 0.612 120.807 120.200 -0.008 0.000 2.072 5 E HA -0.039 4.312 4.350 0.001 0.000 0.190 5 E C 2.095 178.689 176.600 -0.010 0.000 0.982 5 E CA 0.400 56.795 56.400 -0.009 0.000 0.803 5 E CB 0.000 29.695 29.700 -0.009 0.000 0.755 5 E HN 0.275 nan 8.360 nan 0.000 0.453 6 L N 0.570 121.786 121.223 -0.012 0.000 2.046 6 L HA -0.189 4.152 4.340 0.001 0.000 0.208 6 L C 2.468 179.333 176.870 -0.009 0.000 1.077 6 L CA 0.717 55.549 54.840 -0.013 0.000 0.747 6 L CB -0.338 41.711 42.059 -0.017 0.000 0.896 6 L HN 0.031 nan 8.230 nan 0.000 0.432 7 V N -0.736 119.175 119.914 -0.006 0.000 2.287 7 V HA -0.302 3.819 4.120 0.001 0.000 0.248 7 V C 2.563 178.658 176.094 0.001 0.000 1.053 7 V CA 1.608 63.908 62.300 0.000 0.000 1.027 7 V CB -0.591 31.233 31.823 0.001 0.000 0.646 7 V HN 0.485 nan 8.190 nan 0.000 0.447 8 Q N -0.158 119.640 119.800 -0.003 0.000 2.084 8 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 8 Q C 2.330 178.325 176.000 -0.009 0.000 0.978 8 Q CA 1.198 56.998 55.803 -0.004 0.000 0.844 8 Q CB -0.489 28.245 28.738 -0.005 0.000 0.898 8 Q HN 0.493 nan 8.270 nan 0.000 0.426 9 K N 0.519 120.913 120.400 -0.011 0.000 2.147 9 K HA -0.062 4.258 4.320 0.001 0.000 0.205 9 K C 1.836 178.424 176.600 -0.020 0.000 1.049 9 K CA 1.085 57.362 56.287 -0.017 0.000 0.936 9 K CB 0.028 32.517 32.500 -0.017 0.000 0.722 9 K HN 0.153 nan 8.250 nan 0.000 0.446 10 A N 1.163 123.976 122.820 -0.012 0.000 1.930 10 A HA -0.101 4.219 4.320 0.001 0.000 0.215 10 A C 1.936 179.517 177.584 -0.004 0.000 1.176 10 A CA 1.155 53.188 52.037 -0.007 0.000 0.632 10 A CB -0.169 18.836 19.000 0.008 0.000 0.819 10 A HN 0.247 nan 8.150 nan 0.000 0.445 11 K N -0.201 120.199 120.400 0.001 0.000 2.211 11 K HA 0.031 4.351 4.320 0.001 0.000 0.203 11 K C 1.750 178.343 176.600 -0.011 0.000 1.050 11 K CA 0.929 57.219 56.287 0.005 0.000 0.945 11 K CB -0.280 32.224 32.500 0.007 0.000 0.732 11 K HN 0.444 nan 8.250 nan 0.000 0.451 12 L N 0.425 121.634 121.223 -0.023 0.000 2.007 12 L HA -0.107 4.233 4.340 0.001 0.000 0.205 12 L C 2.654 179.485 176.870 -0.066 0.000 1.073 12 L CA 1.014 55.832 54.840 -0.036 0.000 0.744 12 L CB -0.804 41.235 42.059 -0.033 0.000 0.898 12 L HN 0.155 nan 8.230 nan 0.000 0.435 13 A N 0.350 123.125 122.820 -0.075 0.000 1.915 13 A HA -0.355 3.966 4.320 0.001 0.000 0.220 13 A C 2.215 179.671 177.584 -0.214 0.000 1.198 13 A CA 2.505 54.465 52.037 -0.129 0.000 0.647 13 A CB -0.814 18.123 19.000 -0.105 0.000 0.825 13 A HN 0.576 nan 8.150 nan 0.000 0.456 14 E N -1.164 118.956 120.200 -0.133 0.000 2.038 14 E HA -0.285 4.066 4.350 0.001 0.000 0.195 14 E C 2.148 178.673 176.600 -0.125 0.000 1.000 14 E CA 1.445 57.775 56.400 -0.117 0.000 0.803 14 E CB -0.206 29.527 29.700 0.056 0.000 0.750 14 E HN 0.566 nan 8.360 nan 0.000 0.448 15 Q N 0.055 119.813 119.800 -0.069 0.000 2.112 15 Q HA -0.167 4.174 4.340 0.001 0.000 0.206 15 Q C 2.049 177.996 176.000 -0.089 0.000 0.987 15 Q CA 1.732 57.502 55.803 -0.055 0.000 0.858 15 Q CB -0.604 28.113 28.738 -0.035 0.000 0.905 15 Q HN 0.434 nan 8.270 nan 0.000 0.420 16 A N 0.590 123.334 122.820 -0.126 0.000 2.235 16 A HA -0.059 4.262 4.320 0.001 0.000 0.208 16 A C 0.077 177.546 177.584 -0.192 0.000 1.172 16 A CA 0.404 52.363 52.037 -0.130 0.000 0.786 16 A CB -0.283 18.648 19.000 -0.116 0.000 0.804 16 A HN 0.477 nan 8.150 nan 0.000 0.479 17 E N -0.812 119.199 120.200 -0.317 0.000 2.252 17 E HA -0.213 4.137 4.350 0.001 0.000 0.218 17 E C -0.632 175.631 176.600 -0.562 0.000 1.253 17 E CA 0.526 56.622 56.400 -0.507 0.000 0.705 17 E CB -1.570 28.044 29.700 -0.143 0.000 1.172 17 E HN 0.712 nan 8.360 nan 0.000 0.369 18 R N 0.769 120.873 120.500 -0.660 0.000 2.513 18 R HA 0.224 4.565 4.340 0.001 0.000 0.283 18 R C -0.181 175.928 176.300 -0.318 0.000 1.535 18 R CA -0.377 55.513 56.100 -0.349 0.000 1.315 18 R CB 0.416 30.596 30.300 -0.201 0.000 1.163 18 R HN 0.125 nan 8.270 nan 0.000 0.573 19 Y N 0.189 120.464 120.300 -0.041 0.000 2.448 19 Y HA -0.050 4.501 4.550 0.001 0.000 0.289 19 Y C 1.630 177.464 175.900 -0.110 0.000 1.114 19 Y CA 0.602 58.661 58.100 -0.067 0.000 1.235 19 Y CB 0.330 38.757 38.460 -0.054 0.000 1.045 19 Y HN 0.384 nan 8.280 nan 0.000 0.554 20 D N 0.312 120.738 120.400 0.045 0.000 2.117 20 D HA -0.165 4.476 4.640 0.001 0.000 0.197 20 D C 1.398 177.669 176.300 -0.048 0.000 0.987 20 D CA 1.578 55.566 54.000 -0.021 0.000 0.829 20 D CB -0.203 40.596 40.800 -0.002 0.000 0.961 20 D HN 0.327 nan 8.370 nan 0.000 0.460 21 D N -0.078 120.294 120.400 -0.046 0.000 2.123 21 D HA -0.084 4.557 4.640 0.001 0.000 0.200 21 D C 2.030 178.297 176.300 -0.055 0.000 0.976 21 D CA 0.399 54.368 54.000 -0.052 0.000 0.831 21 D CB -0.292 40.473 40.800 -0.059 0.000 0.974 21 D HN 0.156 nan 8.370 nan 0.000 0.469 22 M N 0.346 119.913 119.600 -0.055 0.000 2.108 22 M HA -0.184 4.297 4.480 0.001 0.000 0.261 22 M C 1.874 178.146 176.300 -0.047 0.000 1.066 22 M CA 1.592 56.876 55.300 -0.028 0.000 1.107 22 M CB 0.081 32.704 32.600 0.038 0.000 1.356 22 M HN 0.029 nan 8.290 nan 0.000 0.406 23 A N 0.568 123.318 122.820 -0.117 0.000 1.824 23 A HA -0.074 4.247 4.320 0.001 0.000 0.215 23 A C 2.368 179.864 177.584 -0.146 0.000 1.209 23 A CA 2.190 54.048 52.037 -0.298 0.000 0.614 23 A CB -1.613 17.041 19.000 -0.578 0.000 0.852 23 A HN 0.652 nan 8.150 nan 0.000 0.447 24 A N -1.129 121.635 122.820 -0.093 0.000 1.971 24 A HA -0.296 4.025 4.320 0.001 0.000 0.222 24 A C 2.320 179.896 177.584 -0.013 0.000 1.182 24 A CA 2.118 54.142 52.037 -0.022 0.000 0.649 24 A CB -1.570 17.419 19.000 -0.017 0.000 0.818 24 A HN 0.660 nan 8.150 nan 0.000 0.458 25 C N -1.236 118.050 119.300 -0.024 0.000 2.413 25 C HA -0.185 4.275 4.460 0.001 0.000 0.278 25 C C 2.910 177.895 174.990 -0.008 0.000 1.224 25 C CA 1.634 60.642 59.018 -0.017 0.000 1.732 25 C CB -0.977 26.753 27.740 -0.017 0.000 2.050 25 C HN 0.641 nan 8.230 nan 0.000 0.463 26 M N 0.700 120.306 119.600 0.009 0.000 2.159 26 M HA -0.113 4.368 4.480 0.001 0.000 0.263 26 M C 2.059 178.372 176.300 0.021 0.000 1.063 26 M CA 1.361 56.678 55.300 0.029 0.000 1.110 26 M CB -1.624 31.022 32.600 0.076 0.000 1.374 26 M HN 0.475 nan 8.290 nan 0.000 0.411 27 K N 0.414 120.851 120.400 0.062 0.000 2.044 27 K HA -0.162 4.159 4.320 0.001 0.000 0.210 27 K C 1.961 178.521 176.600 -0.067 0.000 1.049 27 K CA 1.978 58.291 56.287 0.043 0.000 0.927 27 K CB 0.126 32.689 32.500 0.104 0.000 0.713 27 K HN 0.261 nan 8.250 nan 0.000 0.443 28 S N 0.690 116.359 115.700 -0.052 0.000 2.380 28 S HA -0.180 4.291 4.470 0.001 0.000 0.217 28 S C 2.048 176.577 174.600 -0.118 0.000 1.036 28 S CA 1.584 59.736 58.200 -0.080 0.000 1.050 28 S CB -0.732 62.440 63.200 -0.047 0.000 1.016 28 S HN 0.179 nan 8.310 nan 0.000 0.419 29 V N 2.322 122.186 119.914 -0.083 0.000 2.243 29 V HA -0.366 3.755 4.120 0.001 0.000 0.258 29 V C 2.602 178.598 176.094 -0.164 0.000 1.073 29 V CA 2.618 64.864 62.300 -0.090 0.000 1.069 29 V CB -1.907 29.885 31.823 -0.051 0.000 0.681 29 V HN 0.642 nan 8.190 nan 0.000 0.457 30 T N -0.915 113.516 114.554 -0.205 0.000 2.699 30 T HA -0.279 4.072 4.350 0.001 0.000 0.268 30 T C 1.709 175.952 174.700 -0.760 0.000 1.036 30 T CA 1.875 63.761 62.100 -0.356 0.000 1.147 30 T CB -0.413 68.271 68.868 -0.306 0.000 0.862 30 T HN 0.632 nan 8.240 nan 0.000 0.446 31 E N 0.865 120.618 120.200 -0.745 0.000 2.338 31 E HA -0.098 4.252 4.350 0.001 0.000 0.197 31 E C 2.310 178.651 176.600 -0.432 0.000 1.007 31 E CA 0.543 56.411 56.400 -0.887 0.000 0.849 31 E CB -0.105 29.364 29.700 -0.385 0.000 0.774 31 E HN 0.594 nan 8.360 nan 0.000 0.506 32 Q N -1.088 118.550 119.800 -0.270 0.000 2.436 32 Q HA -0.030 4.311 4.340 0.001 0.000 0.209 32 Q C 1.408 177.377 176.000 -0.050 0.000 0.965 32 Q CA 0.696 56.432 55.803 -0.111 0.000 0.910 32 Q CB 0.457 29.147 28.738 -0.080 0.000 0.980 32 Q HN 0.429 nan 8.270 nan 0.000 0.491 33 G N 0.393 109.150 108.800 -0.072 0.000 2.349 33 G HA2 -0.288 3.672 3.960 0.001 0.000 0.213 33 G HA3 -0.288 3.672 3.960 0.001 0.000 0.213 33 G C 0.324 175.262 174.900 0.063 0.000 1.044 33 G CA -0.252 44.903 45.100 0.092 0.000 0.633 33 G HN 0.561 nan 8.290 nan 0.000 0.506 34 A N 1.027 123.856 122.820 0.014 0.000 2.498 34 A HA 0.488 4.809 4.320 0.001 0.000 0.239 34 A C 0.596 178.193 177.584 0.021 0.000 1.068 34 A CA 0.771 52.819 52.037 0.019 0.000 0.766 34 A CB 0.163 19.166 19.000 0.005 0.000 1.003 34 A HN 0.571 nan 8.150 nan 0.000 0.497 35 E N 1.130 121.352 120.200 0.038 0.000 2.413 35 E HA 0.146 4.496 4.350 0.001 0.000 0.263 35 E C -0.506 176.123 176.600 0.048 0.000 1.015 35 E CA 0.031 56.464 56.400 0.055 0.000 0.916 35 E CB 0.274 30.013 29.700 0.066 0.000 0.947 35 E HN 0.544 nan 8.360 nan 0.000 0.440 36 L N 2.964 124.231 121.223 0.073 0.000 2.417 36 L HA 0.101 4.442 4.340 0.001 0.000 0.268 36 L C 0.918 177.816 176.870 0.046 0.000 1.158 36 L CA -0.398 54.478 54.840 0.062 0.000 0.819 36 L CB 0.981 43.098 42.059 0.096 0.000 1.112 36 L HN 0.565 nan 8.230 nan 0.000 0.458 37 S N 1.277 116.986 115.700 0.016 0.000 2.645 37 S HA 0.160 4.631 4.470 0.001 0.000 0.266 37 S C 0.905 175.484 174.600 -0.035 0.000 1.258 37 S CA -0.786 57.411 58.200 -0.005 0.000 0.990 37 S CB 1.013 64.211 63.200 -0.004 0.000 0.967 37 S HN 0.600 nan 8.310 nan 0.000 0.556 38 N N 1.207 119.875 118.700 -0.053 0.000 2.069 38 N HA -0.192 4.548 4.740 0.001 0.000 0.191 38 N C 1.685 177.151 175.510 -0.074 0.000 1.031 38 N CA 1.753 54.747 53.050 -0.094 0.000 0.852 38 N CB -0.581 37.865 38.487 -0.068 0.000 1.018 38 N HN 0.886 nan 8.380 nan 0.000 0.423 39 E N 1.219 121.400 120.200 -0.032 0.000 2.058 39 E HA -0.202 4.149 4.350 0.001 0.000 0.194 39 E C 1.459 178.058 176.600 -0.001 0.000 0.997 39 E CA 1.232 57.626 56.400 -0.010 0.000 0.801 39 E CB 0.070 29.770 29.700 0.000 0.000 0.746 39 E HN 0.428 nan 8.360 nan 0.000 0.450 40 E N 0.080 120.279 120.200 -0.001 0.000 2.150 40 E HA -0.183 4.168 4.350 0.001 0.000 0.193 40 E C 2.277 178.896 176.600 0.031 0.000 0.985 40 E CA 0.510 56.919 56.400 0.016 0.000 0.814 40 E CB -0.157 29.551 29.700 0.013 0.000 0.752 40 E HN 0.168 nan 8.360 nan 0.000 0.466 41 R N 1.019 121.517 120.500 -0.003 0.000 2.096 41 R HA -0.143 4.198 4.340 0.001 0.000 0.235 41 R C 1.440 177.750 176.300 0.016 0.000 1.127 41 R CA 1.499 57.589 56.100 -0.016 0.000 0.968 41 R CB 0.028 30.169 30.300 -0.264 0.000 0.861 41 R HN 0.105 nan 8.270 nan 0.000 0.440 42 N N 0.565 119.265 118.700 -0.000 0.000 2.250 42 N HA -0.051 4.690 4.740 0.001 0.000 0.181 42 N C 1.821 177.413 175.510 0.138 0.000 1.017 42 N CA 0.770 53.877 53.050 0.095 0.000 0.866 42 N CB -0.228 38.297 38.487 0.064 0.000 0.985 42 N HN 0.182 nan 8.380 nan 0.000 0.429 43 L N 0.271 121.555 121.223 0.101 0.000 2.081 43 L HA -0.177 4.164 4.340 0.001 0.000 0.212 43 L C 2.177 179.133 176.870 0.144 0.000 1.080 43 L CA 0.948 55.852 54.840 0.108 0.000 0.754 43 L CB -0.425 41.678 42.059 0.074 0.000 0.893 43 L HN 0.187 nan 8.230 nan 0.000 0.433 44 L N -1.185 120.142 121.223 0.174 0.000 2.068 44 L HA -0.134 4.207 4.340 0.001 0.000 0.204 44 L C 2.776 179.846 176.870 0.332 0.000 1.076 44 L CA 1.647 56.634 54.840 0.246 0.000 0.753 44 L CB -0.326 41.871 42.059 0.231 0.000 0.910 44 L HN 0.159 nan 8.230 nan 0.000 0.439 45 S N -0.899 115.014 115.700 0.357 0.000 2.374 45 S HA -0.205 4.266 4.470 0.001 0.000 0.227 45 S C 1.893 176.668 174.600 0.292 0.000 1.037 45 S CA 1.964 60.404 58.200 0.400 0.000 1.024 45 S CB -0.513 63.013 63.200 0.543 0.000 0.861 45 S HN 0.339 nan 8.310 nan 0.000 0.456 46 V N 2.128 122.170 119.914 0.215 0.000 2.283 46 V HA -0.056 4.065 4.120 0.001 0.000 0.243 46 V C 2.925 179.058 176.094 0.065 0.000 1.039 46 V CA 1.592 63.967 62.300 0.125 0.000 1.016 46 V CB -1.565 30.329 31.823 0.118 0.000 0.650 46 V HN 0.639 nan 8.190 nan 0.000 0.449 47 A N -0.655 122.230 122.820 0.107 0.000 1.881 47 A HA -0.327 3.994 4.320 0.001 0.000 0.219 47 A C 2.096 179.632 177.584 -0.080 0.000 1.215 47 A CA 2.685 54.739 52.037 0.028 0.000 0.648 47 A CB -0.999 17.974 19.000 -0.046 0.000 0.832 47 A HN 0.588 nan 8.150 nan 0.000 0.455 48 Y N -0.364 119.999 120.300 0.105 0.000 2.286 48 Y HA -0.096 4.455 4.550 0.002 0.000 0.293 48 Y C 2.402 178.402 175.900 0.166 0.000 1.124 48 Y CA 1.584 59.761 58.100 0.129 0.000 1.178 48 Y CB -0.183 38.339 38.460 0.103 0.000 1.010 48 Y HN 0.335 nan 8.280 nan 0.000 0.536 49 K N 0.524 121.102 120.400 0.297 0.000 2.034 49 K HA -0.276 4.045 4.320 0.001 0.000 0.214 49 K C 1.653 178.235 176.600 -0.030 0.000 1.051 49 K CA 2.054 58.426 56.287 0.143 0.000 0.931 49 K CB -0.322 32.233 32.500 0.092 0.000 0.715 49 K HN 0.363 nan 8.250 nan 0.000 0.446 50 N N 0.311 118.902 118.700 -0.181 0.000 2.142 50 N HA -0.125 4.615 4.740 0.001 0.000 0.186 50 N C 1.979 177.373 175.510 -0.193 0.000 1.023 50 N CA 1.237 54.059 53.050 -0.381 0.000 0.852 50 N CB -0.149 37.656 38.487 -1.137 0.000 0.998 50 N HN 0.036 nan 8.380 nan 0.000 0.424 51 V N 1.118 120.977 119.914 -0.091 0.000 2.255 51 V HA -0.171 3.950 4.120 0.001 0.000 0.247 51 V C 2.445 178.560 176.094 0.035 0.000 1.051 51 V CA 1.299 63.599 62.300 -0.000 0.000 1.018 51 V CB -0.606 31.201 31.823 -0.026 0.000 0.641 51 V HN 0.081 nan 8.190 nan 0.000 0.445 52 V N 0.641 120.608 119.914 0.088 0.000 2.343 52 V HA -0.169 3.952 4.120 0.001 0.000 0.247 52 V C 2.516 178.557 176.094 -0.088 0.000 1.051 52 V CA 2.350 64.677 62.300 0.046 0.000 1.036 52 V CB -0.849 31.061 31.823 0.146 0.000 0.654 52 V HN 0.610 nan 8.190 nan 0.000 0.451 53 G N -0.807 107.919 108.800 -0.124 0.000 2.440 53 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 53 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 53 G C 1.761 176.610 174.900 -0.084 0.000 1.154 53 G CA 1.072 46.081 45.100 -0.151 0.000 0.767 53 G HN 0.706 nan 8.290 nan 0.000 0.552 54 A N 0.780 123.571 122.820 -0.048 0.000 1.933 54 A HA -0.023 4.297 4.320 0.001 0.000 0.218 54 A C 2.479 180.066 177.584 0.004 0.000 1.175 54 A CA 1.642 53.674 52.037 -0.008 0.000 0.628 54 A CB -0.294 18.716 19.000 0.017 0.000 0.814 54 A HN 0.419 nan 8.150 nan 0.000 0.444 55 R N -0.896 119.603 120.500 -0.002 0.000 2.100 55 R HA 0.032 4.373 4.340 0.001 0.000 0.220 55 R C 2.325 178.651 176.300 0.044 0.000 1.091 55 R CA 0.986 57.098 56.100 0.019 0.000 0.986 55 R CB -0.283 30.028 30.300 0.018 0.000 0.888 55 R HN 0.448 nan 8.270 nan 0.000 0.444 56 R N 0.503 120.987 120.500 -0.027 0.000 2.105 56 R HA -0.112 4.229 4.340 0.001 0.000 0.239 56 R C 2.481 178.835 176.300 0.091 0.000 1.135 56 R CA 1.576 57.664 56.100 -0.019 0.000 0.967 56 R CB -0.344 29.848 30.300 -0.179 0.000 0.861 56 R HN 0.106 nan 8.270 nan 0.000 0.442 57 S N 0.280 116.004 115.700 0.040 0.000 2.349 57 S HA -0.153 4.318 4.470 0.001 0.000 0.216 57 S C 1.954 176.603 174.600 0.083 0.000 1.033 57 S CA 1.783 60.017 58.200 0.056 0.000 1.021 57 S CB -0.219 62.995 63.200 0.022 0.000 0.968 57 S HN 0.318 nan 8.310 nan 0.000 0.426 58 S N 0.366 116.103 115.700 0.062 0.000 2.380 58 S HA -0.218 4.253 4.470 0.001 0.000 0.229 58 S C 1.272 175.897 174.600 0.041 0.000 1.043 58 S CA 1.703 59.924 58.200 0.036 0.000 1.038 58 S CB -0.818 62.384 63.200 0.002 0.000 0.872 58 S HN 0.745 nan 8.310 nan 0.000 0.456 59 W N 2.428 123.680 121.300 -0.079 0.000 2.315 59 W HA -0.159 4.502 4.660 0.001 0.000 0.323 59 W C 2.576 179.072 176.519 -0.037 0.000 1.233 59 W CA 1.637 58.941 57.345 -0.069 0.000 1.267 59 W CB -0.389 29.037 29.460 -0.057 0.000 1.160 59 W HN 0.112 nan 8.180 nan 0.000 0.474 60 R N -0.481 120.229 120.500 0.350 0.000 2.096 60 R HA -0.233 4.108 4.340 0.001 0.000 0.240 60 R C 2.030 178.296 176.300 -0.056 0.000 1.139 60 R CA 2.312 58.530 56.100 0.197 0.000 0.952 60 R CB -1.183 29.251 30.300 0.225 0.000 0.854 60 R HN 0.172 nan 8.270 nan 0.000 0.436 61 V N 0.159 120.058 119.914 -0.025 0.000 2.233 61 V HA -0.257 3.864 4.120 0.001 0.000 0.247 61 V C 2.338 178.372 176.094 -0.100 0.000 1.050 61 V CA 1.877 64.152 62.300 -0.042 0.000 1.010 61 V CB -0.314 31.507 31.823 -0.003 0.000 0.637 61 V HN 0.168 nan 8.190 nan 0.000 0.444 62 V N -0.835 118.993 119.914 -0.143 0.000 2.295 62 V HA -0.272 3.849 4.120 0.001 0.000 0.246 62 V C 2.646 178.574 176.094 -0.276 0.000 1.049 62 V CA 2.329 64.532 62.300 -0.163 0.000 1.024 62 V CB -0.748 30.979 31.823 -0.160 0.000 0.648 62 V HN 0.593 nan 8.190 nan 0.000 0.447 63 S N -0.348 115.029 115.700 -0.538 0.000 2.389 63 S HA -0.285 4.186 4.470 0.001 0.000 0.231 63 S C 2.137 176.541 174.600 -0.327 0.000 1.052 63 S CA 2.243 60.054 58.200 -0.649 0.000 1.053 63 S CB -0.423 62.010 63.200 -1.279 0.000 0.886 63 S HN 0.614 nan 8.310 nan 0.000 0.456 64 S N -0.677 114.884 115.700 -0.231 0.000 2.607 64 S HA 0.219 4.690 4.470 0.001 0.000 0.224 64 S C 1.358 175.908 174.600 -0.082 0.000 0.969 64 S CA 0.161 58.291 58.200 -0.118 0.000 0.927 64 S CB -0.301 62.857 63.200 -0.071 0.000 0.772 64 S HN 0.572 nan 8.310 nan 0.000 0.533 65 I N 0.144 120.658 120.570 -0.092 0.000 3.526 65 I HA 0.104 4.274 4.170 0.001 0.000 0.294 65 I C 2.305 178.389 176.117 -0.055 0.000 1.229 65 I CA 0.232 61.499 61.300 -0.056 0.000 1.408 65 I CB -0.034 37.944 38.000 -0.037 0.000 1.127 65 I HN 0.268 nan 8.210 nan 0.000 0.439 66 E N 0.719 120.870 120.200 -0.081 0.000 2.070 66 E HA -0.320 4.030 4.350 0.001 0.000 0.197 66 E C 2.066 178.637 176.600 -0.049 0.000 1.004 66 E CA 1.623 57.982 56.400 -0.067 0.000 0.805 66 E CB 0.037 29.679 29.700 -0.096 0.000 0.744 66 E HN 0.388 nan 8.360 nan 0.000 0.451 67 Q N 0.604 120.371 119.800 -0.054 0.000 2.020 67 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 67 Q C 2.070 178.056 176.000 -0.024 0.000 0.982 67 Q CA 1.297 57.080 55.803 -0.034 0.000 0.838 67 Q CB -0.040 28.678 28.738 -0.033 0.000 0.899 67 Q HN 0.004 nan 8.270 nan 0.000 0.423 68 K N -0.109 120.276 120.400 -0.026 0.000 2.074 68 K HA -0.103 4.218 4.320 0.001 0.000 0.209 68 K C 1.921 178.512 176.600 -0.015 0.000 1.048 68 K CA 1.839 58.115 56.287 -0.018 0.000 0.926 68 K CB -0.963 31.527 32.500 -0.018 0.000 0.713 68 K HN 0.517 nan 8.250 nan 0.000 0.444 69 T N -0.949 113.594 114.554 -0.018 0.000 3.252 69 T HA 0.039 4.389 4.350 0.001 0.000 0.250 69 T C 0.471 175.163 174.700 -0.012 0.000 1.123 69 T CA -0.311 61.780 62.100 -0.014 0.000 1.006 69 T CB -0.176 68.683 68.868 -0.015 0.000 0.992 69 T HN 0.074 nan 8.240 nan 0.000 0.547 70 E N 1.135 121.328 120.200 -0.012 0.000 2.694 70 E HA 0.306 4.657 4.350 0.001 0.000 0.250 70 E C 1.469 178.065 176.600 -0.007 0.000 0.963 70 E CA 1.413 57.807 56.400 -0.009 0.000 0.949 70 E CB -0.730 28.965 29.700 -0.008 0.000 0.911 70 E HN 0.445 nan 8.360 nan 0.000 0.500 71 G N 2.844 111.641 108.800 -0.005 0.000 2.279 71 G HA2 -0.269 3.692 3.960 0.001 0.000 0.223 71 G HA3 -0.269 3.692 3.960 0.001 0.000 0.223 71 G C 0.310 175.207 174.900 -0.005 0.000 1.015 71 G CA -0.028 45.070 45.100 -0.004 0.000 0.621 71 G HN 1.078 nan 8.290 nan 0.000 0.506 72 A N 0.869 123.685 122.820 -0.006 0.000 2.621 72 A HA 0.711 5.032 4.320 0.001 0.000 0.329 72 A C 0.963 178.543 177.584 -0.006 0.000 1.458 72 A CA 1.076 53.110 52.037 -0.006 0.000 1.052 72 A CB 0.346 19.341 19.000 -0.008 0.000 1.142 72 A HN 0.520 nan 8.150 nan 0.000 0.523 73 E N 2.417 122.615 120.200 -0.005 0.000 2.058 73 E HA -0.255 4.095 4.350 0.001 0.000 0.194 73 E C 1.552 178.150 176.600 -0.004 0.000 0.997 73 E CA 1.865 58.263 56.400 -0.003 0.000 0.801 73 E CB 0.050 29.749 29.700 -0.002 0.000 0.746 73 E HN 0.710 nan 8.360 nan 0.000 0.450 74 K N 0.223 120.620 120.400 -0.005 0.000 2.167 74 K HA -0.048 4.273 4.320 0.001 0.000 0.203 74 K C 2.095 178.690 176.600 -0.008 0.000 1.052 74 K CA 0.892 57.176 56.287 -0.006 0.000 0.956 74 K CB 0.190 32.687 32.500 -0.006 0.000 0.735 74 K HN -0.041 nan 8.250 nan 0.000 0.451 75 K N 0.199 120.594 120.400 -0.009 0.000 2.057 75 K HA -0.183 4.138 4.320 0.001 0.000 0.207 75 K C 2.206 178.801 176.600 -0.009 0.000 1.049 75 K CA 1.493 57.774 56.287 -0.011 0.000 0.931 75 K CB 0.004 32.497 32.500 -0.011 0.000 0.714 75 K HN 0.184 nan 8.250 nan 0.000 0.440 76 Q N 0.798 120.593 119.800 -0.008 0.000 2.167 76 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 76 Q C 2.164 178.162 176.000 -0.003 0.000 0.970 76 Q CA 1.194 56.992 55.803 -0.008 0.000 0.855 76 Q CB 0.180 28.913 28.738 -0.009 0.000 0.911 76 Q HN 0.314 nan 8.270 nan 0.000 0.438 77 Q N -0.280 119.520 119.800 0.000 0.000 2.124 77 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 77 Q C 1.941 177.948 176.000 0.012 0.000 0.977 77 Q CA 1.409 57.216 55.803 0.006 0.000 0.850 77 Q CB 0.061 28.802 28.738 0.005 0.000 0.901 77 Q HN 0.330 nan 8.270 nan 0.000 0.429 78 M N -0.194 119.410 119.600 0.007 0.000 2.086 78 M HA -0.129 4.352 4.480 0.001 0.000 0.261 78 M C 1.949 178.271 176.300 0.037 0.000 1.067 78 M CA 1.792 57.097 55.300 0.008 0.000 1.116 78 M CB -0.410 32.181 32.600 -0.016 0.000 1.348 78 M HN 0.287 nan 8.290 nan 0.000 0.407 79 A N -0.533 122.305 122.820 0.029 0.000 1.858 79 A HA -0.223 4.098 4.320 0.001 0.000 0.216 79 A C 2.288 179.895 177.584 0.038 0.000 1.190 79 A CA 2.058 54.121 52.037 0.043 0.000 0.617 79 A CB -0.809 18.191 19.000 -0.001 0.000 0.827 79 A HN 0.514 nan 8.150 nan 0.000 0.443 80 R N -0.135 120.374 120.500 0.014 0.000 2.103 80 R HA -0.208 4.133 4.340 0.001 0.000 0.242 80 R C 2.070 178.395 176.300 0.041 0.000 1.142 80 R CA 2.027 58.133 56.100 0.011 0.000 0.960 80 R CB -0.291 30.015 30.300 0.011 0.000 0.858 80 R HN 0.732 nan 8.270 nan 0.000 0.439 81 E N -0.992 119.246 120.200 0.064 0.000 2.072 81 E HA -0.223 4.128 4.350 0.001 0.000 0.191 81 E C 1.779 178.466 176.600 0.144 0.000 0.985 81 E CA 1.116 57.567 56.400 0.086 0.000 0.801 81 E CB -0.220 29.523 29.700 0.072 0.000 0.750 81 E HN 0.347 nan 8.360 nan 0.000 0.452 82 Y N 1.979 122.276 120.300 -0.005 0.000 2.200 82 Y HA -0.167 4.384 4.550 0.001 0.000 0.290 82 Y C 2.402 178.302 175.900 0.000 0.000 1.137 82 Y CA 1.489 59.587 58.100 -0.002 0.000 1.163 82 Y CB -0.219 38.232 38.460 -0.015 0.000 0.988 82 Y HN -0.149 nan 8.280 nan 0.000 0.518 83 R N 0.527 121.013 120.500 -0.023 0.000 2.103 83 R HA -0.233 4.108 4.340 0.001 0.000 0.234 83 R C 2.125 178.429 176.300 0.007 0.000 1.132 83 R CA 2.388 58.416 56.100 -0.120 0.000 0.925 83 R CB -0.428 29.769 30.300 -0.172 0.000 0.842 83 R HN 0.433 nan 8.270 nan 0.000 0.430 84 E N 0.305 120.537 120.200 0.052 0.000 2.114 84 E HA -0.292 4.059 4.350 0.001 0.000 0.199 84 E C 2.072 178.714 176.600 0.069 0.000 1.008 84 E CA 1.761 58.212 56.400 0.085 0.000 0.810 84 E CB -0.150 29.593 29.700 0.072 0.000 0.739 84 E HN 0.366 nan 8.360 nan 0.000 0.456 85 K N 0.970 121.398 120.400 0.047 0.000 2.009 85 K HA -0.206 4.115 4.320 0.001 0.000 0.210 85 K C 2.132 178.730 176.600 -0.002 0.000 1.049 85 K CA 1.560 57.869 56.287 0.036 0.000 0.929 85 K CB -0.178 32.373 32.500 0.084 0.000 0.714 85 K HN 0.047 nan 8.250 nan 0.000 0.440 86 I N 1.187 121.710 120.570 -0.079 0.000 2.163 86 I HA -0.274 3.897 4.170 0.001 0.000 0.243 86 I C 2.413 178.582 176.117 0.087 0.000 1.085 86 I CA 1.478 62.757 61.300 -0.035 0.000 1.347 86 I CB -0.278 37.675 38.000 -0.078 0.000 1.044 86 I HN 0.314 nan 8.210 nan 0.000 0.408 87 E N 0.260 120.565 120.200 0.174 0.000 2.085 87 E HA -0.219 4.132 4.350 0.001 0.000 0.194 87 E C 2.118 178.756 176.600 0.063 0.000 0.994 87 E CA 2.068 58.561 56.400 0.154 0.000 0.801 87 E CB -0.114 29.719 29.700 0.223 0.000 0.743 87 E HN 0.518 nan 8.360 nan 0.000 0.453 88 T N 0.782 115.373 114.554 0.062 0.000 2.529 88 T HA -0.250 4.101 4.350 0.001 0.000 0.261 88 T C 1.631 176.352 174.700 0.034 0.000 1.110 88 T CA 1.594 63.719 62.100 0.043 0.000 1.192 88 T CB -0.517 68.377 68.868 0.043 0.000 0.864 88 T HN 0.253 nan 8.240 nan 0.000 0.407 89 E N 0.365 120.586 120.200 0.035 0.000 2.110 89 E HA -0.244 4.107 4.350 0.001 0.000 0.225 89 E C 2.183 178.803 176.600 0.034 0.000 1.063 89 E CA 1.724 58.145 56.400 0.035 0.000 0.906 89 E CB -0.504 29.214 29.700 0.030 0.000 0.795 89 E HN 0.291 nan 8.360 nan 0.000 0.479 90 L N 0.428 121.667 121.223 0.026 0.000 2.103 90 L HA -0.311 4.030 4.340 0.001 0.000 0.215 90 L C 2.615 179.493 176.870 0.015 0.000 1.080 90 L CA 1.566 56.413 54.840 0.011 0.000 0.764 90 L CB -0.122 41.912 42.059 -0.042 0.000 0.890 90 L HN 0.128 nan 8.230 nan 0.000 0.435 91 R N -0.677 119.826 120.500 0.005 0.000 2.090 91 R HA -0.125 4.216 4.340 0.001 0.000 0.228 91 R C 1.865 178.165 176.300 -0.000 0.000 1.110 91 R CA 1.421 57.520 56.100 -0.002 0.000 0.973 91 R CB -0.296 30.002 30.300 -0.002 0.000 0.869 91 R HN 0.524 nan 8.270 nan 0.000 0.440 92 D N 0.938 121.347 120.400 0.014 0.000 2.078 92 D HA -0.179 4.462 4.640 0.001 0.000 0.193 92 D C 1.960 178.272 176.300 0.020 0.000 0.990 92 D CA 1.145 55.154 54.000 0.014 0.000 0.827 92 D CB -0.485 40.332 40.800 0.028 0.000 0.975 92 D HN 0.133 nan 8.370 nan 0.000 0.451 93 I N 1.265 121.869 120.570 0.058 0.000 2.113 93 I HA -0.372 3.799 4.170 0.001 0.000 0.242 93 I C 2.734 178.872 176.117 0.035 0.000 1.057 93 I CA 1.335 62.698 61.300 0.105 0.000 1.314 93 I CB -0.378 37.719 38.000 0.162 0.000 1.022 93 I HN 0.078 nan 8.210 nan 0.000 0.408 94 C N 0.231 119.559 119.300 0.046 0.000 2.436 94 C HA -0.159 4.302 4.460 0.001 0.000 0.277 94 C C 2.623 177.518 174.990 -0.159 0.000 1.241 94 C CA 0.903 59.922 59.018 0.003 0.000 1.721 94 C CB -1.555 26.209 27.740 0.040 0.000 2.043 94 C HN 0.557 nan 8.230 nan 0.000 0.472 95 N N 1.290 119.915 118.700 -0.125 0.000 2.005 95 N HA -0.156 4.585 4.740 0.001 0.000 0.199 95 N C 1.128 176.544 175.510 -0.157 0.000 1.054 95 N CA 1.839 54.806 53.050 -0.138 0.000 0.864 95 N CB -1.074 37.366 38.487 -0.078 0.000 1.063 95 N HN 0.487 nan 8.380 nan 0.000 0.428 96 D N 0.162 120.489 120.400 -0.122 0.000 2.984 96 D HA -0.209 4.431 4.640 0.001 0.000 0.266 96 D C 1.976 178.098 176.300 -0.297 0.000 1.083 96 D CA 2.162 56.072 54.000 -0.150 0.000 0.985 96 D CB -0.625 40.117 40.800 -0.096 0.000 1.137 96 D HN 0.026 nan 8.370 nan 0.000 0.495 97 V N 0.041 119.638 119.914 -0.527 0.000 2.250 97 V HA -0.280 3.841 4.120 0.001 0.000 0.250 97 V C 2.690 178.497 176.094 -0.478 0.000 1.060 97 V CA 1.980 63.832 62.300 -0.747 0.000 1.030 97 V CB -0.626 30.461 31.823 -1.227 0.000 0.643 97 V HN 0.295 nan 8.190 nan 0.000 0.445 98 L N -0.282 120.703 121.223 -0.397 0.000 2.046 98 L HA -0.176 4.164 4.340 0.001 0.000 0.208 98 L C 2.648 179.406 176.870 -0.187 0.000 1.077 98 L CA 1.919 56.586 54.840 -0.287 0.000 0.747 98 L CB -0.593 41.248 42.059 -0.364 0.000 0.896 98 L HN 0.333 nan 8.230 nan 0.000 0.432 99 S N -0.583 115.018 115.700 -0.166 0.000 2.453 99 S HA -0.069 4.402 4.470 0.001 0.000 0.231 99 S C 1.781 176.344 174.600 -0.061 0.000 1.005 99 S CA 0.561 58.700 58.200 -0.101 0.000 0.949 99 S CB -0.018 63.138 63.200 -0.074 0.000 0.774 99 S HN 0.173 nan 8.310 nan 0.000 0.510 100 L N 1.131 122.310 121.223 -0.074 0.000 2.240 100 L HA 0.292 4.633 4.340 0.001 0.000 0.211 100 L C 1.806 178.689 176.870 0.021 0.000 1.106 100 L CA 1.291 56.162 54.840 0.052 0.000 0.793 100 L CB -0.649 41.364 42.059 -0.078 0.000 0.927 100 L HN 0.332 nan 8.230 nan 0.000 0.446 101 L N -1.342 119.818 121.223 -0.106 0.000 2.179 101 L HA -0.079 4.261 4.340 0.001 0.000 0.208 101 L C 2.413 179.223 176.870 -0.100 0.000 1.096 101 L CA 0.520 55.288 54.840 -0.121 0.000 0.779 101 L CB -0.382 41.611 42.059 -0.109 0.000 0.922 101 L HN 0.174 nan 8.230 nan 0.000 0.443 102 E N 0.483 120.620 120.200 -0.105 0.000 2.028 102 E HA -0.139 4.212 4.350 0.001 0.000 0.190 102 E C 2.153 178.635 176.600 -0.197 0.000 0.984 102 E CA 0.943 57.272 56.400 -0.118 0.000 0.800 102 E CB -0.057 29.584 29.700 -0.100 0.000 0.758 102 E HN 0.376 nan 8.360 nan 0.000 0.448 103 K N 0.084 120.286 120.400 -0.330 0.000 1.985 103 K HA -0.083 4.238 4.320 0.001 0.000 0.210 103 K C 2.306 178.551 176.600 -0.591 0.000 1.047 103 K CA 1.310 57.196 56.287 -0.668 0.000 0.932 103 K CB -0.580 31.024 32.500 -1.493 0.000 0.716 103 K HN 0.144 nan 8.250 nan 0.000 0.439 104 F N 0.584 120.466 119.950 -0.113 0.000 2.403 104 F HA 0.136 4.664 4.527 0.002 0.000 0.263 104 F C 2.509 178.202 175.800 -0.177 0.000 1.020 104 F CA -0.243 57.681 58.000 -0.127 0.000 1.091 104 F CB -0.972 37.949 39.000 -0.131 0.000 1.141 104 F HN -0.234 nan 8.300 nan 0.000 0.633 105 L N 0.664 121.828 121.223 -0.099 0.000 1.971 105 L HA -0.267 4.073 4.340 0.001 0.000 0.215 105 L C 2.339 179.077 176.870 -0.221 0.000 1.072 105 L CA 1.680 56.226 54.840 -0.491 0.000 0.758 105 L CB -0.903 40.477 42.059 -1.131 0.000 0.889 105 L HN 0.209 nan 8.230 nan 0.000 0.433 106 I N -0.359 120.156 120.570 -0.092 0.000 2.076 106 I HA -0.220 3.950 4.170 0.001 0.000 0.237 106 I C -0.251 175.894 176.117 0.047 0.000 1.059 106 I CA 1.525 62.857 61.300 0.052 0.000 1.317 106 I CB -1.678 36.338 38.000 0.027 0.000 1.037 106 I HN 0.212 nan 8.210 nan 0.000 0.398 107 P HA -0.122 nan 4.420 nan 0.000 0.221 107 P C 0.691 178.004 177.300 0.022 0.000 1.145 107 P CA 1.483 64.581 63.100 -0.003 0.000 0.795 107 P CB -0.244 31.430 31.700 -0.043 0.000 0.775 108 N N -0.777 117.946 118.700 0.039 0.000 2.336 108 N HA 0.132 4.873 4.740 0.001 0.000 0.189 108 N C 0.225 175.795 175.510 0.100 0.000 1.113 108 N CA -0.298 52.789 53.050 0.063 0.000 0.858 108 N CB 0.076 38.603 38.487 0.067 0.000 0.970 108 N HN 0.034 nan 8.380 nan 0.000 0.471 109 A N 1.442 124.341 122.820 0.131 0.000 2.666 109 A HA 0.117 4.437 4.320 0.001 0.000 0.301 109 A C 1.264 178.899 177.584 0.085 0.000 1.470 109 A CA -0.353 51.777 52.037 0.155 0.000 1.159 109 A CB -0.184 18.939 19.000 0.205 0.000 1.116 109 A HN 0.287 nan 8.150 nan 0.000 0.548 110 S N 1.720 117.461 115.700 0.069 0.000 2.561 110 S HA 0.013 4.484 4.470 0.001 0.000 0.225 110 S C 0.518 175.138 174.600 0.032 0.000 0.977 110 S CA 0.352 58.578 58.200 0.043 0.000 0.926 110 S CB -0.230 62.992 63.200 0.037 0.000 0.769 110 S HN 0.771 nan 8.310 nan 0.000 0.533 111 Q N -0.679 119.142 119.800 0.034 0.000 2.397 111 Q HA 0.735 5.076 4.340 0.001 0.000 0.275 111 Q C 0.586 176.591 176.000 0.010 0.000 1.090 111 Q CA -0.474 55.339 55.803 0.016 0.000 0.809 111 Q CB 1.850 30.593 28.738 0.008 0.000 1.362 111 Q HN 0.101 nan 8.270 nan 0.000 0.431 112 A N 1.326 124.144 122.820 -0.003 0.000 1.917 112 A HA -0.276 4.045 4.320 0.001 0.000 0.219 112 A C 1.871 179.435 177.584 -0.033 0.000 1.182 112 A CA 2.156 54.184 52.037 -0.015 0.000 0.633 112 A CB -0.443 18.541 19.000 -0.026 0.000 0.819 112 A HN 0.935 nan 8.150 nan 0.000 0.448 113 E N -0.111 120.060 120.200 -0.049 0.000 2.038 113 E HA -0.183 4.168 4.350 0.001 0.000 0.195 113 E C 2.259 178.814 176.600 -0.074 0.000 1.000 113 E CA 1.528 57.885 56.400 -0.071 0.000 0.803 113 E CB -0.161 29.514 29.700 -0.042 0.000 0.750 113 E HN 0.555 nan 8.360 nan 0.000 0.448 114 S N 0.616 116.253 115.700 -0.105 0.000 2.369 114 S HA -0.235 4.236 4.470 0.001 0.000 0.225 114 S C 1.867 176.409 174.600 -0.097 0.000 1.043 114 S CA 1.813 59.887 58.200 -0.210 0.000 1.074 114 S CB -0.309 62.869 63.200 -0.037 0.000 0.962 114 S HN 0.174 nan 8.310 nan 0.000 0.433 115 K N 0.849 121.271 120.400 0.037 0.000 2.001 115 K HA -0.099 4.222 4.320 0.001 0.000 0.214 115 K C 1.962 178.606 176.600 0.074 0.000 1.050 115 K CA 1.544 57.887 56.287 0.093 0.000 0.934 115 K CB -0.747 31.790 32.500 0.062 0.000 0.718 115 K HN 0.143 nan 8.250 nan 0.000 0.443 116 V N 0.760 120.692 119.914 0.031 0.000 2.231 116 V HA -0.292 3.829 4.120 0.001 0.000 0.250 116 V C 2.033 178.155 176.094 0.046 0.000 1.058 116 V CA 2.249 64.566 62.300 0.029 0.000 1.022 116 V CB -0.632 31.186 31.823 -0.009 0.000 0.640 116 V HN 0.335 nan 8.190 nan 0.000 0.445 117 F N 0.112 119.983 119.950 -0.132 0.000 2.027 117 F HA -0.294 4.233 4.527 0.001 0.000 0.297 117 F C 2.316 178.075 175.800 -0.069 0.000 1.129 117 F CA 2.256 60.160 58.000 -0.160 0.000 1.195 117 F CB -0.533 38.241 39.000 -0.375 0.000 0.960 117 F HN 0.191 nan 8.300 nan 0.000 0.485 118 Y N 0.141 120.642 120.300 0.336 0.000 2.352 118 Y HA -0.122 4.428 4.550 0.001 0.000 0.292 118 Y C 2.238 178.154 175.900 0.027 0.000 1.136 118 Y CA 0.923 59.138 58.100 0.192 0.000 1.227 118 Y CB -1.073 37.495 38.460 0.180 0.000 0.991 118 Y HN 0.138 nan 8.280 nan 0.000 0.545 119 L N -0.213 121.091 121.223 0.135 0.000 2.131 119 L HA -0.149 4.192 4.340 0.001 0.000 0.206 119 L C 2.534 179.354 176.870 -0.083 0.000 1.087 119 L CA 1.211 56.060 54.840 0.015 0.000 0.767 119 L CB -0.402 41.662 42.059 0.007 0.000 0.917 119 L HN 0.085 nan 8.230 nan 0.000 0.441 120 K N 0.516 120.878 120.400 -0.063 0.000 2.026 120 K HA -0.234 4.087 4.320 0.001 0.000 0.208 120 K C 2.245 178.760 176.600 -0.142 0.000 1.048 120 K CA 1.592 57.839 56.287 -0.067 0.000 0.929 120 K CB -0.101 32.362 32.500 -0.061 0.000 0.713 120 K HN 0.122 nan 8.250 nan 0.000 0.439 121 M N 1.204 120.730 119.600 -0.122 0.000 2.106 121 M HA -0.245 4.236 4.480 0.001 0.000 0.259 121 M C 2.233 178.551 176.300 0.029 0.000 1.068 121 M CA 1.789 57.089 55.300 0.000 0.000 1.100 121 M CB -0.109 32.546 32.600 0.092 0.000 1.351 121 M HN 0.105 nan 8.290 nan 0.000 0.404 122 K N -0.536 119.834 120.400 -0.050 0.000 2.009 122 K HA -0.170 4.150 4.320 0.001 0.000 0.210 122 K C 1.859 178.335 176.600 -0.207 0.000 1.049 122 K CA 1.799 58.048 56.287 -0.063 0.000 0.929 122 K CB -0.600 31.872 32.500 -0.047 0.000 0.714 122 K HN 0.506 nan 8.250 nan 0.000 0.440 123 G N 1.087 109.536 108.800 -0.586 0.000 2.446 123 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 123 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 123 G C 1.063 175.305 174.900 -1.095 0.000 1.168 123 G CA 1.253 45.517 45.100 -1.393 0.000 0.771 123 G HN 0.355 nan 8.290 nan 0.000 0.551 124 D N -0.062 119.933 120.400 -0.675 0.000 2.116 124 D HA -0.124 4.517 4.640 0.001 0.000 0.193 124 D C 2.145 177.824 176.300 -1.034 0.000 0.998 124 D CA 1.044 54.649 54.000 -0.658 0.000 0.836 124 D CB -0.345 40.147 40.800 -0.513 0.000 0.951 124 D HN 0.452 nan 8.370 nan 0.000 0.449 125 Y N -0.839 119.133 120.300 -0.546 0.000 2.337 125 Y HA -0.107 4.444 4.550 0.001 0.000 0.293 125 Y C 2.171 177.872 175.900 -0.332 0.000 1.123 125 Y CA 0.620 58.478 58.100 -0.403 0.000 1.201 125 Y CB -0.375 37.936 38.460 -0.247 0.000 1.011 125 Y HN 0.041 nan 8.280 nan 0.000 0.545 126 Y N -0.456 119.734 120.300 -0.183 0.000 2.224 126 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 126 Y C 2.647 178.476 175.900 -0.117 0.000 1.146 126 Y CA 1.284 59.302 58.100 -0.137 0.000 1.182 126 Y CB -0.323 38.032 38.460 -0.175 0.000 0.983 126 Y HN -0.070 nan 8.280 nan 0.000 0.524 127 R N -0.540 119.923 120.500 -0.061 0.000 2.103 127 R HA -0.234 4.107 4.340 0.001 0.000 0.242 127 R C 1.754 178.087 176.300 0.056 0.000 1.142 127 R CA 1.850 57.969 56.100 0.032 0.000 0.960 127 R CB -0.532 29.758 30.300 -0.017 0.000 0.858 127 R HN 0.362 nan 8.270 nan 0.000 0.439 128 Y N 0.344 120.611 120.300 -0.054 0.000 2.352 128 Y HA -0.109 4.442 4.550 0.002 0.000 0.292 128 Y C 2.159 177.979 175.900 -0.133 0.000 1.136 128 Y CA 0.552 58.579 58.100 -0.123 0.000 1.227 128 Y CB -0.509 37.842 38.460 -0.181 0.000 0.991 128 Y HN 0.045 nan 8.280 nan 0.000 0.545 129 L N -1.097 120.162 121.223 0.060 0.000 2.179 129 L HA -0.083 4.258 4.340 0.001 0.000 0.208 129 L C 2.531 179.398 176.870 -0.006 0.000 1.096 129 L CA 0.865 55.706 54.840 0.002 0.000 0.779 129 L CB -0.598 41.471 42.059 0.018 0.000 0.922 129 L HN 0.136 nan 8.230 nan 0.000 0.443 130 A N -0.145 122.698 122.820 0.037 0.000 2.015 130 A HA -0.172 4.149 4.320 0.001 0.000 0.219 130 A C 2.064 179.628 177.584 -0.032 0.000 1.163 130 A CA 1.130 53.182 52.037 0.025 0.000 0.646 130 A CB -0.314 18.727 19.000 0.067 0.000 0.806 130 A HN 0.425 nan 8.150 nan 0.000 0.448 131 E N -0.888 119.272 120.200 -0.067 0.000 2.333 131 E HA -0.057 4.294 4.350 0.001 0.000 0.198 131 E C 0.992 177.405 176.600 -0.310 0.000 1.007 131 E CA 1.085 57.390 56.400 -0.159 0.000 0.845 131 E CB 0.043 29.616 29.700 -0.211 0.000 0.766 131 E HN 0.407 nan 8.360 nan 0.000 0.507 132 V N -0.334 119.412 119.914 -0.280 0.000 3.485 132 V HA 0.224 4.344 4.120 0.001 0.000 0.280 132 V C 0.297 176.343 176.094 -0.081 0.000 1.495 132 V CA 0.204 62.300 62.300 -0.339 0.000 1.018 132 V CB 0.952 32.456 31.823 -0.530 0.000 0.818 132 V HN 0.122 nan 8.190 nan 0.000 0.436 133 A N -0.174 122.621 122.820 -0.041 0.000 2.322 133 A HA 0.779 5.100 4.320 0.001 0.000 0.269 133 A C 0.822 178.424 177.584 0.030 0.000 1.094 133 A CA 0.829 52.871 52.037 0.009 0.000 0.807 133 A CB 0.940 19.950 19.000 0.017 0.000 1.047 133 A HN 1.142 nan 8.150 nan 0.000 0.487 134 A N 0.224 123.068 122.820 0.040 0.000 2.425 134 A HA 0.485 4.806 4.320 0.001 0.000 0.219 134 A C 1.406 179.011 177.584 0.036 0.000 2.870 134 A CA 0.789 52.851 52.037 0.041 0.000 1.554 134 A CB -1.115 17.905 19.000 0.034 0.000 0.261 134 A HN 2.916 nan 8.150 nan 0.000 0.535 135 G N -0.044 108.773 108.800 0.029 0.000 3.396 135 G HA2 0.325 4.286 3.960 0.001 0.000 0.682 135 G HA3 0.325 4.286 3.960 0.001 0.000 0.682 135 G C 0.136 175.049 174.900 0.020 0.000 0.924 135 G CA 0.613 45.727 45.100 0.023 0.000 0.770 135 G HN 1.328 nan 8.290 nan 0.000 0.484 136 D N 0.997 121.407 120.400 0.016 0.000 3.562 136 D HA -0.205 4.436 4.640 0.001 0.000 0.214 136 D C 1.199 177.508 176.300 0.015 0.000 1.107 136 D CA 1.833 55.841 54.000 0.014 0.000 2.251 136 D CB -1.298 39.510 40.800 0.014 0.000 1.226 136 D HN 0.569 nan 8.370 nan 0.000 0.493 137 D N 1.522 121.934 120.400 0.020 0.000 2.144 137 D HA -0.099 4.542 4.640 0.001 0.000 0.199 137 D C 1.860 178.177 176.300 0.029 0.000 0.984 137 D CA 1.093 55.108 54.000 0.026 0.000 0.834 137 D CB -0.193 40.626 40.800 0.031 0.000 0.955 137 D HN 0.415 nan 8.370 nan 0.000 0.465 138 K N 1.237 121.652 120.400 0.025 0.000 2.020 138 K HA -0.214 4.107 4.320 0.001 0.000 0.212 138 K C 2.016 178.629 176.600 0.021 0.000 1.050 138 K CA 1.404 57.705 56.287 0.024 0.000 0.929 138 K CB 0.036 32.545 32.500 0.015 0.000 0.714 138 K HN -0.033 nan 8.250 nan 0.000 0.443 139 K N -0.763 119.644 120.400 0.012 0.000 2.059 139 K HA -0.193 4.128 4.320 0.001 0.000 0.212 139 K C 2.141 178.742 176.600 0.003 0.000 1.050 139 K CA 1.744 58.036 56.287 0.008 0.000 0.927 139 K CB -0.400 32.102 32.500 0.004 0.000 0.714 139 K HN 0.403 nan 8.250 nan 0.000 0.447 140 G N 1.394 110.194 108.800 -0.000 0.000 2.404 140 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 140 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 140 G C 1.512 176.382 174.900 -0.050 0.000 1.174 140 G CA 1.109 46.196 45.100 -0.021 0.000 0.780 140 G HN 0.407 nan 8.290 nan 0.000 0.537 141 I N -0.913 119.657 120.570 -0.001 0.000 3.059 141 I HA 0.149 4.320 4.170 0.001 0.000 0.270 141 I C 2.221 178.340 176.117 0.003 0.000 1.238 141 I CA 0.444 61.753 61.300 0.016 0.000 1.478 141 I CB -0.220 37.897 38.000 0.195 0.000 1.097 141 I HN -0.037 nan 8.210 nan 0.000 0.455 142 V N 1.497 121.437 119.914 0.044 0.000 2.358 142 V HA -0.212 3.909 4.120 0.001 0.000 0.246 142 V C 2.247 178.407 176.094 0.110 0.000 1.047 142 V CA 2.195 64.575 62.300 0.133 0.000 1.035 142 V CB -0.831 31.046 31.823 0.090 0.000 0.658 142 V HN 0.432 nan 8.190 nan 0.000 0.452 143 D N -0.684 119.711 120.400 -0.009 0.000 2.117 143 D HA -0.174 4.467 4.640 0.001 0.000 0.198 143 D C 2.209 178.384 176.300 -0.209 0.000 0.982 143 D CA 1.203 55.167 54.000 -0.060 0.000 0.828 143 D CB -0.112 40.655 40.800 -0.054 0.000 0.967 143 D HN 0.448 nan 8.370 nan 0.000 0.464 144 Q N 0.165 119.750 119.800 -0.358 0.000 2.124 144 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 144 Q C 2.165 177.745 176.000 -0.701 0.000 0.977 144 Q CA 1.178 56.600 55.803 -0.635 0.000 0.850 144 Q CB -0.029 28.056 28.738 -1.088 0.000 0.901 144 Q HN 0.017 nan 8.270 nan 0.000 0.429 145 S N -0.186 115.169 115.700 -0.575 0.000 2.356 145 S HA -0.255 4.216 4.470 0.001 0.000 0.223 145 S C 1.856 175.987 174.600 -0.782 0.000 1.032 145 S CA 1.681 59.550 58.200 -0.551 0.000 1.005 145 S CB -0.177 62.894 63.200 -0.216 0.000 0.867 145 S HN 0.476 nan 8.310 nan 0.000 0.449 146 Q N 0.117 119.568 119.800 -0.582 0.000 2.084 146 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 146 Q C 2.187 177.960 176.000 -0.378 0.000 0.978 146 Q CA 1.804 57.284 55.803 -0.539 0.000 0.844 146 Q CB -0.127 28.553 28.738 -0.097 0.000 0.898 146 Q HN 0.622 nan 8.270 nan 0.000 0.426 147 Q N -0.579 119.048 119.800 -0.288 0.000 2.123 147 Q HA -0.047 4.294 4.340 0.001 0.000 0.199 147 Q C 2.039 177.906 176.000 -0.221 0.000 0.966 147 Q CA 1.050 56.739 55.803 -0.189 0.000 0.845 147 Q CB -0.102 28.551 28.738 -0.141 0.000 0.907 147 Q HN 0.476 nan 8.270 nan 0.000 0.439 148 A N 0.354 122.977 122.820 -0.328 0.000 1.865 148 A HA -0.237 4.084 4.320 0.001 0.000 0.217 148 A C 1.700 179.091 177.584 -0.321 0.000 1.191 148 A CA 1.496 53.347 52.037 -0.310 0.000 0.623 148 A CB -0.990 17.784 19.000 -0.376 0.000 0.826 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 Y N -0.327 119.612 120.300 -0.603 0.000 2.114 149 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 149 Y C 2.751 178.299 175.900 -0.587 0.000 1.165 149 Y CA 1.770 59.309 58.100 -0.934 0.000 1.148 149 Y CB -1.019 36.202 38.460 -2.065 0.000 0.972 149 Y HN 0.418 nan 8.280 nan 0.000 0.504 150 Q N 0.537 120.222 119.800 -0.191 0.000 2.014 150 Q HA -0.241 4.100 4.340 0.001 0.000 0.207 150 Q C 2.297 178.420 176.000 0.205 0.000 0.993 150 Q CA 2.275 58.203 55.803 0.209 0.000 0.850 150 Q CB -0.524 28.310 28.738 0.160 0.000 0.916 150 Q HN 0.594 nan 8.270 nan 0.000 0.417 151 E N -1.068 119.174 120.200 0.071 0.000 2.049 151 E HA -0.249 4.102 4.350 0.001 0.000 0.198 151 E C 1.778 178.432 176.600 0.090 0.000 1.007 151 E CA 1.356 57.794 56.400 0.063 0.000 0.809 151 E CB -0.337 29.368 29.700 0.009 0.000 0.749 151 E HN 0.426 nan 8.360 nan 0.000 0.450 152 A N 0.411 123.278 122.820 0.077 0.000 1.883 152 A HA -0.211 4.110 4.320 0.001 0.000 0.217 152 A C 2.068 179.759 177.584 0.178 0.000 1.186 152 A CA 1.568 53.662 52.037 0.095 0.000 0.624 152 A CB -0.998 18.045 19.000 0.071 0.000 0.822 152 A HN 0.526 nan 8.150 nan 0.000 0.444 153 F N 0.782 120.802 119.950 0.117 0.000 2.171 153 F HA -0.136 4.391 4.527 0.001 0.000 0.300 153 F C 2.165 178.036 175.800 0.119 0.000 1.090 153 F CA 2.139 60.249 58.000 0.183 0.000 1.293 153 F CB -0.245 38.992 39.000 0.395 0.000 1.013 153 F HN 0.374 nan 8.300 nan 0.000 0.486 154 E N 0.334 120.635 120.200 0.168 0.000 2.047 154 E HA -0.176 4.175 4.350 0.001 0.000 0.191 154 E C 2.299 178.880 176.600 -0.032 0.000 0.987 154 E CA 1.717 58.135 56.400 0.030 0.000 0.799 154 E CB -0.243 29.513 29.700 0.095 0.000 0.752 154 E HN 0.440 nan 8.360 nan 0.000 0.449 155 I N 1.351 121.922 120.570 0.003 0.000 2.454 155 I HA -0.241 3.930 4.170 0.001 0.000 0.254 155 I C 2.511 178.596 176.117 -0.053 0.000 1.156 155 I CA 1.057 62.347 61.300 -0.017 0.000 1.433 155 I CB -0.585 37.416 38.000 0.001 0.000 1.082 155 I HN 0.143 nan 8.210 nan 0.000 0.432 156 S N 1.122 116.778 115.700 -0.073 0.000 2.357 156 S HA -0.144 4.327 4.470 0.001 0.000 0.221 156 S C 2.016 176.529 174.600 -0.144 0.000 1.031 156 S CA 0.637 58.773 58.200 -0.107 0.000 0.982 156 S CB -0.345 62.805 63.200 -0.084 0.000 0.853 156 S HN 0.343 nan 8.310 nan 0.000 0.458 157 K N 1.381 121.647 120.400 -0.224 0.000 2.097 157 K HA -0.037 4.283 4.320 0.001 0.000 0.206 157 K C 2.321 178.849 176.600 -0.120 0.000 1.049 157 K CA 1.423 57.581 56.287 -0.214 0.000 0.933 157 K CB -0.143 32.162 32.500 -0.325 0.000 0.717 157 K HN 0.511 nan 8.250 nan 0.000 0.442 158 K N 0.778 121.121 120.400 -0.094 0.000 2.025 158 K HA -0.133 4.187 4.320 0.001 0.000 0.207 158 K C 1.459 178.031 176.600 -0.046 0.000 1.049 158 K CA 1.436 57.689 56.287 -0.056 0.000 0.933 158 K CB 0.275 32.752 32.500 -0.038 0.000 0.714 158 K HN -0.017 nan 8.250 nan 0.000 0.438 159 E N -0.368 119.800 120.200 -0.053 0.000 2.364 159 E HA 0.113 4.464 4.350 0.001 0.000 0.196 159 E C 0.272 176.845 176.600 -0.044 0.000 0.990 159 E CA 0.423 56.797 56.400 -0.043 0.000 0.886 159 E CB 0.476 30.149 29.700 -0.045 0.000 0.866 159 E HN 0.342 nan 8.360 nan 0.000 0.493 160 M N 1.287 120.851 119.600 -0.060 0.000 2.528 160 M HA 0.215 4.696 4.480 0.001 0.000 0.321 160 M C -0.059 176.240 176.300 -0.003 0.000 1.153 160 M CA -0.703 54.571 55.300 -0.045 0.000 0.951 160 M CB 2.271 34.788 32.600 -0.138 0.000 1.705 160 M HN -0.284 nan 8.290 nan 0.000 0.451 161 Q N 2.677 122.506 119.800 0.049 0.000 2.395 161 Q HA 0.096 4.437 4.340 0.001 0.000 0.271 161 Q C -1.617 174.414 176.000 0.051 0.000 1.026 161 Q CA -1.067 54.763 55.803 0.045 0.000 0.900 161 Q CB 0.254 29.027 28.738 0.059 0.000 1.266 161 Q HN 0.401 nan 8.270 nan 0.000 0.430 162 P HA -0.163 nan 4.420 nan 0.000 0.218 162 P C 0.906 178.230 177.300 0.040 0.000 1.146 162 P CA 1.679 64.793 63.100 0.023 0.000 0.813 162 P CB -0.008 31.694 31.700 0.003 0.000 0.778 163 T N -5.514 109.064 114.554 0.040 0.000 3.163 163 T HA 0.043 4.394 4.350 0.001 0.000 0.252 163 T C 0.477 175.212 174.700 0.059 0.000 1.056 163 T CA -0.414 61.704 62.100 0.030 0.000 0.947 163 T CB -1.318 67.551 68.868 0.002 0.000 1.016 163 T HN 0.168 nan 8.240 nan 0.000 0.554 164 H N 3.043 122.122 119.070 0.015 0.000 2.848 164 H HA 0.191 4.748 4.556 0.002 0.000 0.317 164 H C -1.301 174.051 175.328 0.040 0.000 1.046 164 H CA -1.663 54.402 56.048 0.028 0.000 1.470 164 H CB 1.226 31.004 29.762 0.026 0.000 1.483 164 H HN -0.067 nan 8.280 nan 0.000 0.548 165 P HA -0.189 nan 4.420 nan 0.000 0.218 165 P C 1.239 178.695 177.300 0.259 0.000 1.148 165 P CA 1.324 64.496 63.100 0.120 0.000 0.822 165 P CB 0.293 32.006 31.700 0.021 0.000 0.784 166 I N -0.763 120.127 120.570 0.534 0.000 2.353 166 I HA -0.128 4.043 4.170 0.001 0.000 0.248 166 I C 2.950 179.172 176.117 0.176 0.000 1.119 166 I CA 0.984 62.468 61.300 0.308 0.000 1.417 166 I CB -0.414 37.741 38.000 0.259 0.000 1.078 166 I HN -0.137 nan 8.210 nan 0.000 0.421 167 R N 1.101 121.704 120.500 0.171 0.000 2.073 167 R HA -0.079 4.262 4.340 0.001 0.000 0.229 167 R C 2.373 178.759 176.300 0.144 0.000 1.120 167 R CA 1.101 57.266 56.100 0.107 0.000 0.967 167 R CB -0.057 30.279 30.300 0.060 0.000 0.862 167 R HN 0.295 nan 8.270 nan 0.000 0.436 168 L N -0.547 120.763 121.223 0.146 0.000 1.989 168 L HA -0.138 4.203 4.340 0.001 0.000 0.211 168 L C 2.531 179.478 176.870 0.128 0.000 1.071 168 L CA 1.603 56.520 54.840 0.128 0.000 0.749 168 L CB -1.001 41.117 42.059 0.100 0.000 0.890 168 L HN 0.437 nan 8.230 nan 0.000 0.431 169 G N 0.583 109.456 108.800 0.121 0.000 2.545 169 G HA2 -0.356 3.605 3.960 0.001 0.000 0.217 169 G HA3 -0.356 3.605 3.960 0.001 0.000 0.217 169 G C 1.559 176.517 174.900 0.097 0.000 1.218 169 G CA 1.179 46.339 45.100 0.099 0.000 0.787 169 G HN 0.296 nan 8.290 nan 0.000 0.571 170 L N 1.535 122.823 121.223 0.109 0.000 2.021 170 L HA -0.088 4.252 4.340 0.001 0.000 0.215 170 L C 3.041 180.000 176.870 0.148 0.000 1.074 170 L CA 2.703 57.616 54.840 0.121 0.000 0.760 170 L CB -0.844 41.319 42.059 0.174 0.000 0.889 170 L HN 0.283 nan 8.230 nan 0.000 0.433 171 A N -0.537 122.416 122.820 0.221 0.000 1.865 171 A HA -0.238 4.083 4.320 0.001 0.000 0.217 171 A C 2.285 179.958 177.584 0.149 0.000 1.191 171 A CA 2.088 54.264 52.037 0.231 0.000 0.623 171 A CB -1.205 17.950 19.000 0.257 0.000 0.826 171 A HN 0.544 nan 8.150 nan 0.000 0.444 172 L N 0.465 121.765 121.223 0.129 0.000 1.997 172 L HA -0.265 4.076 4.340 0.001 0.000 0.216 172 L C 1.977 178.915 176.870 0.114 0.000 1.074 172 L CA 2.715 57.623 54.840 0.113 0.000 0.763 172 L CB -0.765 41.345 42.059 0.085 0.000 0.890 172 L HN 0.416 nan 8.230 nan 0.000 0.434 173 N N -1.143 117.592 118.700 0.059 0.000 2.106 173 N HA -0.191 4.550 4.740 0.001 0.000 0.188 173 N C 1.769 177.211 175.510 -0.114 0.000 1.029 173 N CA 1.349 54.407 53.050 0.013 0.000 0.848 173 N CB -0.741 37.748 38.487 0.004 0.000 1.007 173 N HN 0.299 nan 8.380 nan 0.000 0.423 174 F N 1.881 121.472 119.950 -0.600 0.000 2.115 174 F HA -0.198 4.329 4.527 0.001 0.000 0.300 174 F C 2.626 178.310 175.800 -0.193 0.000 1.092 174 F CA 0.961 58.498 58.000 -0.772 0.000 1.245 174 F CB -1.018 37.581 39.000 -0.668 0.000 0.995 174 F HN 0.002 nan 8.300 nan 0.000 0.481 175 S N -0.272 115.523 115.700 0.159 0.000 2.365 175 S HA -0.182 4.289 4.470 0.001 0.000 0.221 175 S C 2.306 177.090 174.600 0.307 0.000 1.037 175 S CA 1.978 60.323 58.200 0.241 0.000 1.060 175 S CB -0.840 62.533 63.200 0.288 0.000 0.974 175 S HN 0.151 nan 8.310 nan 0.000 0.427 176 V N 1.691 121.818 119.914 0.356 0.000 2.317 176 V HA -0.203 3.918 4.120 0.001 0.000 0.251 176 V C 2.033 178.280 176.094 0.256 0.000 1.065 176 V CA 2.416 64.934 62.300 0.363 0.000 1.049 176 V CB -1.033 30.987 31.823 0.329 0.000 0.651 176 V HN 0.638 nan 8.190 nan 0.000 0.450 177 F N -0.023 119.980 119.950 0.088 0.000 2.065 177 F HA -0.269 4.258 4.527 0.001 0.000 0.298 177 F C 2.264 178.078 175.800 0.024 0.000 1.112 177 F CA 1.980 60.012 58.000 0.054 0.000 1.212 177 F CB -0.510 38.508 39.000 0.030 0.000 0.975 177 F HN 0.153 nan 8.300 nan 0.000 0.476 178 Y N -0.950 119.452 120.300 0.170 0.000 2.128 178 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 178 Y C 2.407 178.182 175.900 -0.207 0.000 1.154 178 Y CA 2.095 60.163 58.100 -0.053 0.000 1.149 178 Y CB -1.427 36.996 38.460 -0.062 0.000 0.976 178 Y HN 0.258 nan 8.280 nan 0.000 0.505 179 Y N 0.633 120.833 120.300 -0.167 0.000 2.070 179 Y HA -0.239 4.312 4.550 0.002 0.000 0.279 179 Y C 2.392 178.117 175.900 -0.291 0.000 1.134 179 Y CA 2.217 60.065 58.100 -0.420 0.000 1.113 179 Y CB -0.387 37.487 38.460 -0.977 0.000 0.981 179 Y HN 0.127 nan 8.280 nan 0.000 0.487 180 E N -0.867 119.365 120.200 0.053 0.000 2.158 180 E HA -0.110 4.241 4.350 0.001 0.000 0.191 180 E C 1.820 178.347 176.600 -0.121 0.000 0.982 180 E CA 0.837 57.255 56.400 0.030 0.000 0.823 180 E CB 0.143 29.919 29.700 0.127 0.000 0.766 180 E HN 0.406 nan 8.360 nan 0.000 0.468 181 I N -0.013 120.397 120.570 -0.267 0.000 2.726 181 I HA -0.099 4.072 4.170 0.001 0.000 0.243 181 I C 1.908 177.792 176.117 -0.388 0.000 1.082 181 I CA 0.535 61.601 61.300 -0.390 0.000 1.447 181 I CB -0.897 36.680 38.000 -0.705 0.000 1.250 181 I HN 0.115 nan 8.210 nan 0.000 0.453 182 L N 1.028 121.954 121.223 -0.496 0.000 2.551 182 L HA 0.002 4.342 4.340 0.001 0.000 0.228 182 L C 0.300 177.060 176.870 -0.183 0.000 1.153 182 L CA 0.555 55.239 54.840 -0.260 0.000 0.851 182 L CB -1.877 40.115 42.059 -0.111 0.000 0.959 182 L HN 0.437 nan 8.230 nan 0.000 0.451 183 N N -0.603 117.948 118.700 -0.249 0.000 2.671 183 N HA -0.245 4.496 4.740 0.001 0.000 0.261 183 N C -0.264 175.067 175.510 -0.298 0.000 1.053 183 N CA 0.827 53.697 53.050 -0.299 0.000 0.732 183 N CB -0.705 37.650 38.487 -0.219 0.000 0.887 183 N HN 0.155 nan 8.380 nan 0.000 0.546 184 S N 0.451 115.955 115.700 -0.328 0.000 2.293 184 S HA 0.446 4.917 4.470 0.001 0.000 0.154 184 S C -1.903 172.500 174.600 -0.328 0.000 1.602 184 S CA -1.191 56.851 58.200 -0.264 0.000 1.260 184 S CB 0.883 63.997 63.200 -0.144 0.000 1.270 184 S HN 0.150 nan 8.310 nan 0.000 0.416 185 P HA -0.158 nan 4.420 nan 0.000 0.216 185 P C 1.359 178.581 177.300 -0.128 0.000 1.153 185 P CA 1.191 64.081 63.100 -0.350 0.000 0.848 185 P CB 0.105 31.617 31.700 -0.314 0.000 0.787 186 E N 0.486 120.606 120.200 -0.132 0.000 2.070 186 E HA -0.272 4.078 4.350 0.001 0.000 0.197 186 E C 1.996 178.522 176.600 -0.123 0.000 1.004 186 E CA 1.443 57.786 56.400 -0.095 0.000 0.805 186 E CB -0.783 28.853 29.700 -0.106 0.000 0.744 186 E HN 0.089 nan 8.360 nan 0.000 0.451 187 K N 0.742 121.009 120.400 -0.222 0.000 2.057 187 K HA -0.039 4.282 4.320 0.001 0.000 0.206 187 K C 2.180 178.625 176.600 -0.258 0.000 1.050 187 K CA 1.301 57.378 56.287 -0.350 0.000 0.935 187 K CB -0.349 31.740 32.500 -0.686 0.000 0.715 187 K HN 0.257 nan 8.250 nan 0.000 0.439 188 A N 0.507 123.232 122.820 -0.159 0.000 1.851 188 A HA -0.242 4.079 4.320 0.001 0.000 0.216 188 A C 2.442 180.107 177.584 0.135 0.000 1.195 188 A CA 1.955 53.994 52.037 0.003 0.000 0.622 188 A CB -1.294 17.657 19.000 -0.082 0.000 0.831 188 A HN 0.536 nan 8.150 nan 0.000 0.444 189 C N -0.312 119.084 119.300 0.160 0.000 2.398 189 C HA -0.139 4.322 4.460 0.001 0.000 0.276 189 C C 3.482 178.529 174.990 0.094 0.000 1.222 189 C CA 1.634 60.772 59.018 0.200 0.000 1.746 189 C CB -1.388 26.451 27.740 0.166 0.000 2.039 189 C HN 0.819 nan 8.230 nan 0.000 0.470 190 S N 0.757 116.468 115.700 0.018 0.000 2.351 190 S HA -0.219 4.252 4.470 0.001 0.000 0.220 190 S C 1.818 176.427 174.600 0.016 0.000 1.035 190 S CA 1.909 60.106 58.200 -0.004 0.000 1.031 190 S CB -0.768 62.397 63.200 -0.058 0.000 0.928 190 S HN 0.452 nan 8.310 nan 0.000 0.433 191 L N 1.774 122.982 121.223 -0.025 0.000 2.043 191 L HA -0.034 4.306 4.340 0.001 0.000 0.212 191 L C 2.868 179.793 176.870 0.091 0.000 1.075 191 L CA 2.023 56.856 54.840 -0.011 0.000 0.752 191 L CB -0.948 41.035 42.059 -0.127 0.000 0.891 191 L HN 0.524 nan 8.230 nan 0.000 0.432 192 A N -1.561 121.332 122.820 0.122 0.000 1.970 192 A HA -0.173 4.148 4.320 0.001 0.000 0.216 192 A C 2.371 180.046 177.584 0.151 0.000 1.170 192 A CA 1.357 53.486 52.037 0.154 0.000 0.645 192 A CB -0.428 18.678 19.000 0.176 0.000 0.816 192 A HN 0.383 nan 8.150 nan 0.000 0.447 193 K N -0.531 119.937 120.400 0.114 0.000 2.211 193 K HA -0.098 4.223 4.320 0.001 0.000 0.203 193 K C 1.784 178.481 176.600 0.162 0.000 1.050 193 K CA 1.615 57.966 56.287 0.108 0.000 0.945 193 K CB -0.140 32.393 32.500 0.055 0.000 0.732 193 K HN 0.479 nan 8.250 nan 0.000 0.451 194 T N 0.547 115.185 114.554 0.141 0.000 2.668 194 T HA -0.074 4.277 4.350 0.001 0.000 0.258 194 T C 1.872 176.668 174.700 0.160 0.000 1.051 194 T CA 1.256 63.438 62.100 0.138 0.000 1.155 194 T CB -0.385 68.561 68.868 0.130 0.000 0.864 194 T HN 0.348 nan 8.240 nan 0.000 0.413 195 A N 1.179 124.108 122.820 0.182 0.000 1.927 195 A HA -0.164 4.157 4.320 0.001 0.000 0.220 195 A C 2.048 179.729 177.584 0.161 0.000 1.185 195 A CA 1.957 54.097 52.037 0.172 0.000 0.639 195 A CB -1.109 18.010 19.000 0.198 0.000 0.820 195 A HN 0.493 nan 8.150 nan 0.000 0.451 196 F N 0.963 120.946 119.950 0.055 0.000 2.060 196 F HA -0.140 4.387 4.527 0.001 0.000 0.295 196 F C 1.798 177.617 175.800 0.032 0.000 1.120 196 F CA 2.190 60.212 58.000 0.037 0.000 1.205 196 F CB -0.300 38.714 39.000 0.024 0.000 0.986 196 F HN 0.229 nan 8.300 nan 0.000 0.470 197 D N 0.201 120.802 120.400 0.335 0.000 2.178 197 D HA -0.150 4.491 4.640 0.001 0.000 0.201 197 D C 2.086 178.413 176.300 0.044 0.000 0.980 197 D CA 1.375 55.502 54.000 0.212 0.000 0.842 197 D CB -0.328 40.601 40.800 0.215 0.000 0.948 197 D HN 0.505 nan 8.370 nan 0.000 0.472 198 E N -0.156 120.067 120.200 0.038 0.000 2.216 198 E HA 0.018 4.369 4.350 0.001 0.000 0.192 198 E C 1.914 178.491 176.600 -0.038 0.000 0.988 198 E CA 0.620 57.025 56.400 0.008 0.000 0.834 198 E CB 0.142 29.857 29.700 0.026 0.000 0.772 198 E HN 0.197 nan 8.360 nan 0.000 0.479 199 A N 0.760 123.527 122.820 -0.088 0.000 1.935 199 A HA -0.064 4.256 4.320 0.001 0.000 0.214 199 A C 2.049 179.519 177.584 -0.190 0.000 1.178 199 A CA 0.418 52.379 52.037 -0.126 0.000 0.640 199 A CB -0.216 18.699 19.000 -0.142 0.000 0.825 199 A HN 0.152 nan 8.150 nan 0.000 0.447 200 I N 0.182 120.563 120.570 -0.314 0.000 2.361 200 I HA -0.202 3.969 4.170 0.001 0.000 0.251 200 I C 2.511 178.557 176.117 -0.119 0.000 1.133 200 I CA 1.276 62.404 61.300 -0.286 0.000 1.413 200 I CB -0.100 37.678 38.000 -0.371 0.000 1.073 200 I HN 0.290 nan 8.210 nan 0.000 0.424 201 A N -1.240 121.534 122.820 -0.075 0.000 2.168 201 A HA -0.087 4.234 4.320 0.001 0.000 0.215 201 A C 1.726 179.293 177.584 -0.029 0.000 1.152 201 A CA 1.082 53.100 52.037 -0.031 0.000 0.716 201 A CB -0.387 18.607 19.000 -0.011 0.000 0.794 201 A HN 0.519 nan 8.150 nan 0.000 0.465 202 E N -0.557 119.618 120.200 -0.041 0.000 3.729 202 E HA 0.327 4.678 4.350 0.001 0.000 0.195 202 E C 0.440 177.023 176.600 -0.028 0.000 1.005 202 E CA -0.136 56.248 56.400 -0.027 0.000 1.356 202 E CB 0.136 29.823 29.700 -0.021 0.000 1.138 202 E HN 0.484 nan 8.360 nan 0.000 0.450 203 L N 0.520 121.724 121.223 -0.032 0.000 2.191 203 L HA -0.170 4.170 4.340 0.001 0.000 0.212 203 L C 1.585 178.449 176.870 -0.010 0.000 1.103 203 L CA 1.720 56.545 54.840 -0.025 0.000 0.769 203 L CB -0.310 41.734 42.059 -0.026 0.000 0.908 203 L HN 0.331 nan 8.230 nan 0.000 0.438 204 D N -2.017 118.375 120.400 -0.012 0.000 2.392 204 D HA -0.149 4.492 4.640 0.001 0.000 0.228 204 D C 1.361 177.652 176.300 -0.014 0.000 1.003 204 D CA 0.976 54.968 54.000 -0.013 0.000 0.917 204 D CB -0.248 40.544 40.800 -0.013 0.000 0.890 204 D HN 0.260 nan 8.370 nan 0.000 0.532 205 T N -2.033 112.515 114.554 -0.010 0.000 3.223 205 T HA 0.220 4.571 4.350 0.001 0.000 0.259 205 T C 0.404 175.100 174.700 -0.006 0.000 1.015 205 T CA -0.608 61.487 62.100 -0.007 0.000 0.908 205 T CB -0.513 68.355 68.868 -0.000 0.000 1.054 205 T HN 0.092 nan 8.240 nan 0.000 0.567 206 L N 3.570 124.790 121.223 -0.006 0.000 2.282 206 L HA 0.361 4.702 4.340 0.001 0.000 0.287 206 L C 0.837 177.693 176.870 -0.023 0.000 1.075 206 L CA -0.702 54.143 54.840 0.008 0.000 0.839 206 L CB 0.528 42.624 42.059 0.061 0.000 1.219 206 L HN 0.385 nan 8.230 nan 0.000 0.434 207 S N 0.978 116.663 115.700 -0.025 0.000 2.563 207 S HA -0.036 4.435 4.470 0.001 0.000 0.284 207 S C 1.000 175.573 174.600 -0.044 0.000 1.331 207 S CA -0.299 57.877 58.200 -0.040 0.000 1.047 207 S CB 1.151 64.331 63.200 -0.034 0.000 0.859 207 S HN 0.737 nan 8.310 nan 0.000 0.514 208 E N 1.256 121.407 120.200 -0.081 0.000 2.106 208 E HA -0.184 4.167 4.350 0.001 0.000 0.192 208 E C 1.998 178.607 176.600 0.014 0.000 0.984 208 E CA 1.245 57.564 56.400 -0.135 0.000 0.806 208 E CB -0.178 29.418 29.700 -0.173 0.000 0.750 208 E HN 0.951 nan 8.360 nan 0.000 0.458 209 E N -0.001 120.209 120.200 0.017 0.000 2.501 209 E HA -0.153 4.197 4.350 0.001 0.000 0.203 209 E C 0.916 177.554 176.600 0.063 0.000 1.072 209 E CA 1.368 57.792 56.400 0.041 0.000 0.885 209 E CB 0.071 29.776 29.700 0.007 0.000 0.813 209 E HN 0.223 nan 8.360 nan 0.000 0.556 210 S N -1.033 114.724 115.700 0.095 0.000 2.800 210 S HA 0.008 4.479 4.470 0.001 0.000 0.266 210 S C 1.330 175.997 174.600 0.112 0.000 1.029 210 S CA -0.176 58.061 58.200 0.061 0.000 1.302 210 S CB -1.218 61.954 63.200 -0.048 0.000 1.212 210 S HN 0.501 nan 8.310 nan 0.000 0.683 211 Y N 2.417 122.692 120.300 -0.041 0.000 2.315 211 Y HA 0.108 4.659 4.550 0.002 0.000 0.288 211 Y C 1.832 177.718 175.900 -0.024 0.000 1.154 211 Y CA 1.102 59.181 58.100 -0.035 0.000 1.229 211 Y CB -0.375 38.067 38.460 -0.030 0.000 0.980 211 Y HN 0.094 nan 8.280 nan 0.000 0.540 212 K N 0.947 121.106 120.400 -0.402 0.000 2.001 212 K HA -0.121 4.200 4.320 0.001 0.000 0.208 212 K C 1.415 177.915 176.600 -0.167 0.000 1.048 212 K CA 2.111 58.162 56.287 -0.394 0.000 0.932 212 K CB -0.199 32.127 32.500 -0.290 0.000 0.715 212 K HN 0.437 nan 8.250 nan 0.000 0.437 213 D N -0.004 120.348 120.400 -0.080 0.000 2.087 213 D HA -0.150 4.491 4.640 0.001 0.000 0.192 213 D C 1.891 178.179 176.300 -0.019 0.000 0.993 213 D CA 1.608 55.590 54.000 -0.029 0.000 0.828 213 D CB -0.287 40.513 40.800 -0.000 0.000 0.968 213 D HN -0.027 nan 8.370 nan 0.000 0.448 214 S N -0.026 115.664 115.700 -0.017 0.000 2.378 214 S HA -0.268 4.202 4.470 0.001 0.000 0.229 214 S C 2.142 176.729 174.600 -0.022 0.000 1.052 214 S CA 1.784 59.979 58.200 -0.008 0.000 1.084 214 S CB -0.843 62.353 63.200 -0.006 0.000 0.950 214 S HN 0.304 nan 8.310 nan 0.000 0.440 215 T N 2.513 117.038 114.554 -0.050 0.000 2.607 215 T HA -0.124 4.227 4.350 0.001 0.000 0.267 215 T C 1.756 176.435 174.700 -0.036 0.000 1.049 215 T CA 1.485 63.548 62.100 -0.061 0.000 1.162 215 T CB -0.581 68.215 68.868 -0.119 0.000 0.863 215 T HN 0.153 nan 8.240 nan 0.000 0.424 216 L N 1.188 122.384 121.223 -0.044 0.000 1.997 216 L HA -0.074 4.267 4.340 0.001 0.000 0.216 216 L C 2.247 179.121 176.870 0.007 0.000 1.074 216 L CA 1.718 56.545 54.840 -0.022 0.000 0.763 216 L CB -1.130 40.914 42.059 -0.026 0.000 0.890 216 L HN 0.375 nan 8.230 nan 0.000 0.434 217 I N -1.440 119.141 120.570 0.017 0.000 2.361 217 I HA -0.349 3.822 4.170 0.001 0.000 0.251 217 I C 2.517 178.673 176.117 0.065 0.000 1.133 217 I CA 1.295 62.619 61.300 0.040 0.000 1.413 217 I CB -0.242 37.789 38.000 0.051 0.000 1.073 217 I HN 0.323 nan 8.210 nan 0.000 0.424 218 M N -0.206 119.430 119.600 0.060 0.000 2.117 218 M HA -0.261 4.220 4.480 0.001 0.000 0.262 218 M C 2.369 178.801 176.300 0.220 0.000 1.065 218 M CA 1.941 57.312 55.300 0.118 0.000 1.114 218 M CB -0.217 32.372 32.600 -0.018 0.000 1.361 218 M HN 0.201 nan 8.290 nan 0.000 0.408 219 Q N -0.071 119.802 119.800 0.121 0.000 2.084 219 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 219 Q C 2.030 178.050 176.000 0.034 0.000 0.978 219 Q CA 1.276 57.135 55.803 0.093 0.000 0.844 219 Q CB -0.194 28.567 28.738 0.039 0.000 0.898 219 Q HN 0.525 nan 8.270 nan 0.000 0.426 220 L N 0.211 121.444 121.223 0.017 0.000 2.012 220 L HA -0.237 4.104 4.340 0.001 0.000 0.210 220 L C 2.335 179.169 176.870 -0.059 0.000 1.073 220 L CA 1.071 55.893 54.840 -0.030 0.000 0.748 220 L CB -0.602 41.449 42.059 -0.013 0.000 0.891 220 L HN 0.281 nan 8.230 nan 0.000 0.431 221 L N -0.319 120.913 121.223 0.015 0.000 1.989 221 L HA -0.248 4.093 4.340 0.001 0.000 0.211 221 L C 2.865 179.677 176.870 -0.096 0.000 1.071 221 L CA 1.523 56.369 54.840 0.010 0.000 0.749 221 L CB -0.504 41.647 42.059 0.153 0.000 0.890 221 L HN 0.224 nan 8.230 nan 0.000 0.431 222 R N -0.111 120.330 120.500 -0.098 0.000 2.152 222 R HA -0.182 4.159 4.340 0.001 0.000 0.232 222 R C 1.806 177.955 176.300 -0.252 0.000 1.117 222 R CA 1.559 57.474 56.100 -0.309 0.000 0.981 222 R CB -0.152 29.867 30.300 -0.467 0.000 0.870 222 R HN 0.341 nan 8.270 nan 0.000 0.451 223 D N 0.398 120.677 120.400 -0.202 0.000 2.087 223 D HA -0.158 4.483 4.640 0.001 0.000 0.192 223 D C 1.485 177.562 176.300 -0.372 0.000 0.993 223 D CA 1.246 55.108 54.000 -0.231 0.000 0.828 223 D CB -0.524 40.164 40.800 -0.186 0.000 0.968 223 D HN 0.204 nan 8.370 nan 0.000 0.448 224 N N 0.471 118.866 118.700 -0.508 0.000 2.060 224 N HA -0.150 4.591 4.740 0.001 0.000 0.195 224 N C 1.811 176.795 175.510 -0.877 0.000 1.028 224 N CA 0.490 52.935 53.050 -1.009 0.000 0.861 224 N CB -0.505 37.255 38.487 -1.212 0.000 1.029 224 N HN 0.129 nan 8.380 nan 0.000 0.428 225 L N 1.152 122.116 121.223 -0.432 0.000 1.990 225 L HA -0.167 4.174 4.340 0.001 0.000 0.213 225 L C 2.182 178.952 176.870 -0.166 0.000 1.072 225 L CA 1.755 56.481 54.840 -0.189 0.000 0.755 225 L CB -1.925 40.034 42.059 -0.166 0.000 0.889 225 L HN 0.254 nan 8.230 nan 0.000 0.432 226 T N 0.182 114.610 114.554 -0.209 0.000 2.665 226 T HA -0.251 4.100 4.350 0.001 0.000 0.268 226 T C 1.939 176.558 174.700 -0.135 0.000 1.035 226 T CA 1.714 63.723 62.100 -0.151 0.000 1.151 226 T CB -0.485 68.292 68.868 -0.152 0.000 0.862 226 T HN 0.216 nan 8.240 nan 0.000 0.438 227 L N -0.581 120.499 121.223 -0.238 0.000 2.072 227 L HA 0.070 4.410 4.340 0.001 0.000 0.205 227 L C 2.039 178.887 176.870 -0.037 0.000 1.079 227 L CA 1.406 56.127 54.840 -0.198 0.000 0.752 227 L CB -0.467 41.389 42.059 -0.337 0.000 0.906 227 L HN 0.276 nan 8.230 nan 0.000 0.436 228 W N -0.102 121.131 121.300 -0.111 0.000 2.584 228 W HA 0.015 4.676 4.660 0.002 0.000 0.264 228 W C 2.651 179.176 176.519 0.011 0.000 1.264 228 W CA 1.425 58.721 57.345 -0.081 0.000 1.306 228 W CB -1.512 27.869 29.460 -0.132 0.000 1.110 228 W HN 0.421 nan 8.180 nan 0.000 0.606 229 T N -2.609 112.058 114.554 0.190 0.000 2.937 229 T HA 0.148 4.499 4.350 0.001 0.000 0.260 229 T C 1.663 176.408 174.700 0.075 0.000 1.051 229 T CA 0.843 63.010 62.100 0.112 0.000 1.141 229 T CB -0.821 68.084 68.868 0.062 0.000 0.879 229 T HN 0.006 nan 8.240 nan 0.000 0.459 230 S N 0.000 115.731 115.700 0.052 0.000 2.498 230 S HA 0.000 4.471 4.470 0.001 0.000 0.327 230 S CA 0.000 58.219 58.200 0.032 0.000 1.107 230 S CB 0.000 63.209 63.200 0.015 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517