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 2e2m_1_H DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.617 174.600 0.028 0.000 1.055 4 S CA 0.000 58.207 58.200 0.011 0.000 1.107 4 S CB 0.000 63.202 63.200 0.004 0.000 0.593 5 I N 0.920 121.517 120.570 0.045 0.000 2.823 5 I HA 0.699 4.865 4.170 -0.006 0.000 0.290 5 I C -2.411 173.754 176.117 0.079 0.000 1.091 5 I CA -1.676 59.684 61.300 0.101 0.000 1.365 5 I CB -0.433 37.653 38.000 0.143 0.000 1.427 5 I HN 0.173 nan 8.210 nan 0.000 0.583 6 P HA 0.370 nan 4.420 nan 0.000 0.281 6 P C -0.597 176.773 177.300 0.116 0.000 1.252 6 P CA -0.302 62.840 63.100 0.070 0.000 0.778 6 P CB 0.643 32.356 31.700 0.022 0.000 0.895 7 L N 2.766 124.032 121.223 0.073 0.000 2.476 7 L HA 0.237 4.574 4.340 -0.006 0.000 0.255 7 L C 0.998 177.917 176.870 0.081 0.000 1.218 7 L CA -0.664 54.218 54.840 0.069 0.000 0.819 7 L CB 0.016 42.098 42.059 0.038 0.000 1.119 7 L HN 0.269 nan 8.230 nan 0.000 0.485 8 I N 0.902 121.515 120.570 0.071 0.000 2.648 8 I HA 0.096 4.263 4.170 -0.006 0.000 0.284 8 I C 1.225 177.366 176.117 0.041 0.000 1.153 8 I CA 1.122 62.461 61.300 0.064 0.000 1.426 8 I CB 0.446 38.478 38.000 0.053 0.000 1.381 8 I HN 0.899 nan 8.210 nan 0.000 0.571 9 G N 3.979 112.799 108.800 0.033 0.000 2.258 9 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.233 9 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.233 9 G C 0.249 175.159 174.900 0.017 0.000 1.006 9 G CA -0.156 44.953 45.100 0.016 0.000 0.620 9 G HN 0.628 nan 8.290 nan 0.000 0.511 10 E N 0.807 121.025 120.200 0.031 0.000 2.366 10 E HA 0.472 4.819 4.350 -0.006 0.000 0.266 10 E C 0.720 177.344 176.600 0.040 0.000 1.051 10 E CA -0.790 55.627 56.400 0.029 0.000 0.884 10 E CB 0.463 30.180 29.700 0.029 0.000 1.006 10 E HN 0.343 nan 8.360 nan 0.000 0.417 11 R N 2.932 123.452 120.500 0.033 0.000 2.543 11 R HA 0.042 4.378 4.340 -0.006 0.000 0.277 11 R C -0.473 175.878 176.300 0.085 0.000 1.074 11 R CA -0.314 55.821 56.100 0.058 0.000 1.076 11 R CB 0.366 30.691 30.300 0.042 0.000 0.993 11 R HN 0.428 nan 8.270 nan 0.000 0.459 12 F N 6.135 126.080 119.950 -0.009 0.000 2.578 12 F HA 0.162 4.685 4.527 -0.006 0.000 0.381 12 F C -1.717 174.078 175.800 -0.007 0.000 1.069 12 F CA -1.624 56.371 58.000 -0.009 0.000 1.231 12 F CB 0.540 39.569 39.000 0.049 0.000 1.086 12 F HN 0.469 nan 8.300 nan 0.000 0.564 13 P HA -0.047 nan 4.420 nan 0.000 0.264 13 P C -1.061 176.132 177.300 -0.177 0.000 1.193 13 P CA 0.138 63.031 63.100 -0.345 0.000 0.763 13 P CB 0.453 31.873 31.700 -0.466 0.000 0.810 14 E N 4.163 124.327 120.200 -0.059 0.000 2.351 14 E HA 0.280 4.626 4.350 -0.006 0.000 0.266 14 E C -0.158 176.428 176.600 -0.023 0.000 1.031 14 E CA 0.360 56.760 56.400 0.000 0.000 0.911 14 E CB -0.229 29.472 29.700 0.002 0.000 0.986 14 E HN 0.356 nan 8.360 nan 0.000 0.446 15 M N 1.470 121.074 119.600 0.006 0.000 2.603 15 M HA 0.500 4.976 4.480 -0.006 0.000 0.275 15 M C -1.275 175.023 176.300 -0.002 0.000 1.226 15 M CA -0.909 54.385 55.300 -0.010 0.000 0.870 15 M CB 1.947 34.529 32.600 -0.029 0.000 1.716 15 M HN 0.210 nan 8.290 nan 0.000 0.482 16 E N 1.974 122.164 120.200 -0.018 0.000 2.155 16 E HA 0.639 4.985 4.350 -0.006 0.000 0.264 16 E C -1.374 175.205 176.600 -0.035 0.000 0.886 16 E CA -0.885 55.496 56.400 -0.032 0.000 0.752 16 E CB 2.065 31.745 29.700 -0.033 0.000 1.133 16 E HN 0.646 nan 8.360 nan 0.000 0.414 17 V N 1.019 120.903 119.914 -0.049 0.000 2.815 17 V HA 0.651 4.767 4.120 -0.006 0.000 0.314 17 V C -0.135 175.921 176.094 -0.063 0.000 1.064 17 V CA -0.756 61.518 62.300 -0.044 0.000 0.952 17 V CB 1.847 33.651 31.823 -0.031 0.000 1.020 17 V HN 0.573 nan 8.190 nan 0.000 0.439 18 T N 3.190 117.713 114.554 -0.051 0.000 2.744 18 T HA 0.620 4.966 4.350 -0.006 0.000 0.291 18 T C 0.287 174.953 174.700 -0.056 0.000 0.957 18 T CA -0.004 62.057 62.100 -0.065 0.000 1.002 18 T CB 0.812 69.637 68.868 -0.072 0.000 0.919 18 T HN 1.202 nan 8.240 nan 0.000 0.468 19 T N -1.204 113.314 114.554 -0.060 0.000 2.940 19 T HA 0.398 4.745 4.350 -0.006 0.000 0.288 19 T C 0.557 175.257 174.700 0.001 0.000 1.045 19 T CA -0.972 61.114 62.100 -0.024 0.000 1.018 19 T CB 1.373 70.205 68.868 -0.060 0.000 1.151 19 T HN 0.434 nan 8.240 nan 0.000 0.529 20 D N -1.153 119.292 120.400 0.075 0.000 2.358 20 D HA -0.053 4.583 4.640 -0.006 0.000 0.241 20 D C 0.868 177.291 176.300 0.205 0.000 1.094 20 D CA 0.531 54.596 54.000 0.108 0.000 0.907 20 D CB -0.559 40.336 40.800 0.157 0.000 0.893 20 D HN 0.832 nan 8.370 nan 0.000 0.528 21 H N -1.215 117.817 119.070 -0.063 0.000 2.986 21 H HA 0.423 4.975 4.556 -0.006 0.000 0.267 21 H C 1.014 176.295 175.328 -0.078 0.000 1.072 21 H CA -0.034 55.976 56.048 -0.063 0.000 1.202 21 H CB 1.405 31.133 29.762 -0.056 0.000 1.535 21 H HN 0.304 nan 8.280 nan 0.000 0.522 22 G N 0.696 109.508 108.800 0.020 0.000 2.293 22 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.282 22 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.282 22 G C -1.613 173.242 174.900 -0.075 0.000 1.299 22 G CA -0.639 44.437 45.100 -0.039 0.000 1.018 22 G HN 0.015 nan 8.290 nan 0.000 0.478 23 V N 1.279 121.140 119.914 -0.089 0.000 2.370 23 V HA 0.691 4.807 4.120 -0.006 0.000 0.283 23 V C 0.496 176.498 176.094 -0.153 0.000 1.023 23 V CA -0.096 62.141 62.300 -0.104 0.000 0.857 23 V CB 0.699 32.479 31.823 -0.073 0.000 0.985 23 V HN 1.005 nan 8.190 nan 0.000 0.443 24 I N 1.613 122.059 120.570 -0.206 0.000 2.828 24 I HA 0.687 4.854 4.170 -0.006 0.000 0.302 24 I C -0.692 175.304 176.117 -0.202 0.000 1.101 24 I CA -1.089 60.030 61.300 -0.302 0.000 1.031 24 I CB 2.153 39.742 38.000 -0.685 0.000 1.231 24 I HN 0.428 nan 8.210 nan 0.000 0.427 25 K N 4.927 125.235 120.400 -0.152 0.000 2.211 25 K HA 0.632 4.949 4.320 -0.006 0.000 0.275 25 K C -1.384 175.167 176.600 -0.081 0.000 1.024 25 K CA -0.542 55.696 56.287 -0.082 0.000 0.887 25 K CB 1.129 33.604 32.500 -0.041 0.000 1.084 25 K HN 0.671 nan 8.250 nan 0.000 0.463 26 L N 6.593 127.800 121.223 -0.027 0.000 2.322 26 L HA 0.402 4.738 4.340 -0.006 0.000 0.279 26 L C -1.691 175.282 176.870 0.172 0.000 1.036 26 L CA -2.104 52.751 54.840 0.025 0.000 0.807 26 L CB 1.692 43.824 42.059 0.122 0.000 1.226 26 L HN 0.618 nan 8.230 nan 0.000 0.433 27 P HA 0.063 nan 4.420 nan 0.000 0.262 27 P C 0.282 177.611 177.300 0.047 0.000 1.304 27 P CA 0.034 63.206 63.100 0.121 0.000 0.859 27 P CB 0.307 32.204 31.700 0.329 0.000 1.310 28 D N -0.045 120.369 120.400 0.024 0.000 2.133 28 D HA -0.235 4.401 4.640 -0.006 0.000 0.192 28 D C 1.761 178.020 176.300 -0.069 0.000 1.001 28 D CA 1.546 55.542 54.000 -0.006 0.000 0.844 28 D CB -1.014 39.781 40.800 -0.007 0.000 0.944 28 D HN 0.307 nan 8.370 nan 0.000 0.447 29 H N -0.749 118.155 119.070 -0.278 0.000 2.357 29 H HA -0.191 4.361 4.556 -0.005 0.000 0.296 29 H C 1.609 176.643 175.328 -0.491 0.000 1.108 29 H CA 1.835 57.606 56.048 -0.463 0.000 1.273 29 H CB -0.224 29.093 29.762 -0.742 0.000 1.367 29 H HN 0.303 nan 8.280 nan 0.000 0.498 30 Y N -2.044 118.178 120.300 -0.130 0.000 2.436 30 Y HA 0.026 4.572 4.550 -0.006 0.000 0.288 30 Y C 2.620 178.504 175.900 -0.028 0.000 1.112 30 Y CA 0.490 58.535 58.100 -0.092 0.000 1.220 30 Y CB 0.015 38.456 38.460 -0.031 0.000 1.073 30 Y HN 0.002 nan 8.280 nan 0.000 0.552 31 V N -0.436 119.549 119.914 0.117 0.000 2.332 31 V HA -0.317 3.800 4.120 -0.006 0.000 0.248 31 V C 2.195 178.301 176.094 0.019 0.000 1.055 31 V CA 2.246 64.588 62.300 0.070 0.000 1.038 31 V CB -0.886 30.971 31.823 0.056 0.000 0.651 31 V HN 0.370 nan 8.190 nan 0.000 0.450 32 S N -0.225 115.455 115.700 -0.033 0.000 2.374 32 S HA -0.327 4.140 4.470 -0.006 0.000 0.227 32 S C 1.866 176.439 174.600 -0.046 0.000 1.037 32 S CA 1.885 60.051 58.200 -0.057 0.000 1.024 32 S CB -0.381 62.749 63.200 -0.117 0.000 0.861 32 S HN 0.739 nan 8.310 nan 0.000 0.456 33 Q N -0.086 119.683 119.800 -0.051 0.000 2.451 33 Q HA 0.256 4.592 4.340 -0.006 0.000 0.206 33 Q C 1.263 177.290 176.000 0.044 0.000 0.947 33 Q CA 0.335 56.128 55.803 -0.015 0.000 0.937 33 Q CB 0.078 28.802 28.738 -0.024 0.000 1.025 33 Q HN 0.614 nan 8.270 nan 0.000 0.511 34 G N 1.624 110.461 108.800 0.062 0.000 2.221 34 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.265 34 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.265 34 G C -0.210 174.785 174.900 0.158 0.000 1.041 34 G CA 0.084 45.239 45.100 0.093 0.000 0.807 34 G HN 0.018 nan 8.290 nan 0.000 0.502 35 K N -1.082 119.433 120.400 0.191 0.000 2.118 35 K HA 0.516 4.833 4.320 -0.006 0.000 0.254 35 K C 0.149 176.950 176.600 0.335 0.000 0.961 35 K CA -0.868 55.581 56.287 0.270 0.000 0.876 35 K CB 1.042 33.693 32.500 0.252 0.000 1.077 35 K HN 0.148 nan 8.250 nan 0.000 0.440 36 W N 2.063 123.400 121.300 0.062 0.000 2.183 36 W HA 0.304 4.961 4.660 -0.006 0.000 0.348 36 W C 0.376 176.885 176.519 -0.017 0.000 1.257 36 W CA -0.082 57.267 57.345 0.006 0.000 1.324 36 W CB 0.153 29.594 29.460 -0.032 0.000 1.144 36 W HN 0.452 nan 8.180 nan 0.000 0.622 37 F N -0.539 119.356 119.950 -0.091 0.000 2.608 37 F HA 0.727 5.250 4.527 -0.006 0.000 0.309 37 F C -1.673 173.962 175.800 -0.275 0.000 1.103 37 F CA -1.578 56.185 58.000 -0.395 0.000 0.954 37 F CB 0.576 38.960 39.000 -1.027 0.000 1.267 37 F HN -0.042 nan 8.300 nan 0.000 0.444 38 V N 4.863 124.639 119.914 -0.230 0.000 2.370 38 V HA 0.433 4.549 4.120 -0.006 0.000 0.283 38 V C -0.542 175.423 176.094 -0.215 0.000 1.023 38 V CA -0.655 61.519 62.300 -0.210 0.000 0.857 38 V CB 1.497 33.240 31.823 -0.134 0.000 0.985 38 V HN 0.884 nan 8.190 nan 0.000 0.443 39 L N 7.035 128.180 121.223 -0.130 0.000 2.296 39 L HA 0.714 5.050 4.340 -0.006 0.000 0.286 39 L C -1.104 175.732 176.870 -0.057 0.000 1.023 39 L CA -0.423 54.314 54.840 -0.171 0.000 0.812 39 L CB 0.955 43.061 42.059 0.079 0.000 1.223 39 L HN 0.679 nan 8.230 nan 0.000 0.421 40 F N 1.699 121.580 119.950 -0.116 0.000 2.529 40 F HA 0.712 5.236 4.527 -0.006 0.000 0.320 40 F C -0.272 175.471 175.800 -0.095 0.000 1.118 40 F CA -0.815 57.107 58.000 -0.130 0.000 0.915 40 F CB 1.215 40.086 39.000 -0.216 0.000 1.161 40 F HN 0.206 nan 8.300 nan 0.000 0.445 41 S N 2.190 117.886 115.700 -0.008 0.000 2.608 41 S HA 0.563 5.029 4.470 -0.006 0.000 0.291 41 S C -1.056 173.393 174.600 -0.253 0.000 1.146 41 S CA -0.706 57.489 58.200 -0.008 0.000 1.043 41 S CB 0.880 64.141 63.200 0.102 0.000 1.037 41 S HN 0.666 nan 8.310 nan 0.000 0.520 42 H N 0.415 119.623 119.070 0.230 0.000 2.806 42 H HA 0.258 4.810 4.556 -0.006 0.000 0.367 42 H C -2.304 173.110 175.328 0.143 0.000 1.136 42 H CA -1.735 54.434 56.048 0.201 0.000 1.178 42 H CB 1.792 31.703 29.762 0.249 0.000 1.718 42 H HN 0.278 nan 8.280 nan 0.000 0.540 43 P HA -0.024 nan 4.420 nan 0.000 0.216 43 P C -0.107 177.242 177.300 0.082 0.000 1.153 43 P CA 1.270 64.450 63.100 0.134 0.000 0.848 43 P CB 0.692 32.474 31.700 0.137 0.000 0.787 44 A N -1.878 120.964 122.820 0.037 0.000 2.601 44 A HA 0.475 4.791 4.320 -0.006 0.000 0.291 44 A C -1.495 175.862 177.584 -0.379 0.000 1.075 44 A CA -0.653 51.332 52.037 -0.087 0.000 0.671 44 A CB 0.385 19.334 19.000 -0.084 0.000 1.277 44 A HN -0.211 nan 8.150 nan 0.000 0.417 45 D N -0.468 119.602 120.400 -0.551 0.000 2.383 45 D HA 0.561 5.198 4.640 -0.006 0.000 0.248 45 D C 0.123 175.708 176.300 -1.192 0.000 1.170 45 D CA 0.210 53.349 54.000 -1.435 0.000 0.977 45 D CB -0.104 40.219 40.800 -0.794 0.000 1.120 45 D HN 0.513 nan 8.370 nan 0.000 0.481 46 F N -1.357 117.397 119.950 -1.994 0.000 3.067 46 F HA -0.236 4.288 4.527 -0.005 0.000 0.279 46 F C 0.400 175.865 175.800 -0.558 0.000 0.945 46 F CA 0.509 57.910 58.000 -0.998 0.000 0.948 46 F CB -2.164 36.448 39.000 -0.647 0.000 0.898 46 F HN 0.113 nan 8.300 nan 0.000 0.746 47 T N -2.056 112.275 114.554 -0.372 0.000 2.823 47 T HA 0.483 4.830 4.350 -0.006 0.000 0.279 47 T C -1.096 173.594 174.700 -0.017 0.000 0.998 47 T CA -1.714 60.302 62.100 -0.140 0.000 0.994 47 T CB 2.543 71.342 68.868 -0.114 0.000 0.960 47 T HN -0.138 nan 8.240 nan 0.000 0.448 48 P HA -0.036 nan 4.420 nan 0.000 0.216 48 P C 0.927 178.257 177.300 0.049 0.000 1.153 48 P CA 0.407 63.524 63.100 0.028 0.000 0.848 48 P CB -0.082 31.629 31.700 0.017 0.000 0.787 52 T N 1.493 116.085 114.554 0.065 0.000 2.759 52 T HA -0.078 4.269 4.350 -0.006 0.000 0.269 52 T C 1.560 176.312 174.700 0.086 0.000 1.042 52 T CA 1.887 64.035 62.100 0.080 0.000 1.140 52 T CB -0.350 68.552 68.868 0.058 0.000 0.864 52 T HN 0.465 nan 8.240 nan 0.000 0.455 53 E N -0.011 120.249 120.200 0.101 0.000 2.106 53 E HA -0.007 4.340 4.350 -0.006 0.000 0.192 53 E C 1.890 178.715 176.600 0.374 0.000 0.984 53 E CA 0.866 57.355 56.400 0.149 0.000 0.806 53 E CB -0.224 29.613 29.700 0.228 0.000 0.750 53 E HN 0.424 nan 8.360 nan 0.000 0.458 54 F N 0.477 120.509 119.950 0.137 0.000 2.095 54 F HA -0.186 4.337 4.527 -0.006 0.000 0.298 54 F C 2.295 178.216 175.800 0.201 0.000 1.104 54 F CA 0.718 58.844 58.000 0.210 0.000 1.232 54 F CB -0.909 38.045 39.000 -0.078 0.000 0.987 54 F HN -0.111 nan 8.300 nan 0.000 0.475 55 V N -1.408 118.681 119.914 0.292 0.000 2.427 55 V HA -0.236 3.880 4.120 -0.006 0.000 0.248 55 V C 2.542 178.726 176.094 0.151 0.000 1.051 55 V CA 1.777 64.183 62.300 0.177 0.000 1.048 55 V CB -0.871 31.029 31.823 0.128 0.000 0.666 55 V HN 0.364 nan 8.190 nan 0.000 0.456 56 S N -0.517 115.245 115.700 0.103 0.000 2.356 56 S HA -0.173 4.293 4.470 -0.006 0.000 0.223 56 S C 1.889 176.485 174.600 -0.007 0.000 1.032 56 S CA 1.714 59.906 58.200 -0.013 0.000 1.005 56 S CB -0.395 62.716 63.200 -0.149 0.000 0.867 56 S HN 0.530 nan 8.310 nan 0.000 0.449 57 F N 1.587 121.574 119.950 0.063 0.000 2.102 57 F HA -0.010 4.513 4.527 -0.006 0.000 0.298 57 F C 2.638 178.591 175.800 0.255 0.000 1.105 57 F CA 0.986 59.025 58.000 0.064 0.000 1.239 57 F CB -0.518 38.331 39.000 -0.252 0.000 0.991 57 F HN 0.288 nan 8.300 nan 0.000 0.474 58 A N -0.134 122.979 122.820 0.488 0.000 1.933 58 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 58 A C 2.207 179.955 177.584 0.273 0.000 1.175 58 A CA 1.282 53.536 52.037 0.360 0.000 0.628 58 A CB -0.590 18.506 19.000 0.161 0.000 0.814 58 A HN 0.263 nan 8.150 nan 0.000 0.444 59 R N -0.884 119.739 120.500 0.206 0.000 2.148 59 R HA 0.017 4.354 4.340 -0.006 0.000 0.227 59 R C 1.240 177.645 176.300 0.174 0.000 1.103 59 R CA 1.021 57.213 56.100 0.153 0.000 0.983 59 R CB -0.082 30.275 30.300 0.095 0.000 0.874 59 R HN 0.425 nan 8.270 nan 0.000 0.451 60 R N -0.808 119.828 120.500 0.227 0.000 2.507 60 R HA 0.026 4.362 4.340 -0.006 0.000 0.298 60 R C 0.970 177.501 176.300 0.385 0.000 0.999 60 R CA -0.199 56.025 56.100 0.206 0.000 1.082 60 R CB 0.215 30.574 30.300 0.098 0.000 1.246 60 R HN 0.215 nan 8.270 nan 0.000 0.553 61 Y N 1.551 122.039 120.300 0.313 0.000 2.181 61 Y HA -0.241 4.305 4.550 -0.006 0.000 0.288 61 Y C 2.034 178.094 175.900 0.266 0.000 1.146 61 Y CA 1.788 60.094 58.100 0.343 0.000 1.164 61 Y CB 0.239 38.856 38.460 0.262 0.000 0.982 61 Y HN -0.030 nan 8.280 nan 0.000 0.515 62 E N 0.424 120.738 120.200 0.190 0.000 2.106 62 E HA -0.170 4.176 4.350 -0.006 0.000 0.192 62 E C 1.801 178.395 176.600 -0.011 0.000 0.984 62 E CA 1.570 58.002 56.400 0.054 0.000 0.806 62 E CB -0.292 29.485 29.700 0.129 0.000 0.750 62 E HN 0.539 nan 8.360 nan 0.000 0.458 63 D N -0.688 119.710 120.400 -0.004 0.000 2.117 63 D HA -0.161 4.475 4.640 -0.006 0.000 0.197 63 D C 1.746 177.940 176.300 -0.177 0.000 0.987 63 D CA 0.927 54.873 54.000 -0.089 0.000 0.829 63 D CB -0.265 40.430 40.800 -0.175 0.000 0.961 63 D HN 0.262 nan 8.370 nan 0.000 0.460 64 F N 1.274 121.152 119.950 -0.120 0.000 2.186 64 F HA -0.137 4.387 4.527 -0.005 0.000 0.299 64 F C 2.728 178.423 175.800 -0.175 0.000 1.090 64 F CA 0.762 58.672 58.000 -0.149 0.000 1.307 64 F CB 0.005 38.933 39.000 -0.120 0.000 1.019 64 F HN -0.150 nan 8.300 nan 0.000 0.489 65 Q N -0.064 119.689 119.800 -0.078 0.000 2.167 65 Q HA -0.144 4.192 4.340 -0.006 0.000 0.202 65 Q C 2.212 178.183 176.000 -0.048 0.000 0.970 65 Q CA 0.977 56.709 55.803 -0.120 0.000 0.855 65 Q CB -0.466 28.120 28.738 -0.255 0.000 0.911 65 Q HN 0.412 nan 8.270 nan 0.000 0.438 66 R N 0.270 120.745 120.500 -0.042 0.000 2.189 66 R HA 0.022 4.359 4.340 -0.006 0.000 0.218 66 R C 1.900 178.183 176.300 -0.028 0.000 1.074 66 R CA 0.434 56.521 56.100 -0.022 0.000 0.991 66 R CB 0.104 30.397 30.300 -0.012 0.000 0.883 66 R HN 0.186 nan 8.270 nan 0.000 0.457 67 L N -1.178 120.016 121.223 -0.049 0.000 2.529 67 L HA 0.226 4.563 4.340 -0.006 0.000 0.223 67 L C 0.969 177.788 176.870 -0.085 0.000 1.113 67 L CA 0.523 55.310 54.840 -0.089 0.000 0.861 67 L CB 0.458 42.427 42.059 -0.151 0.000 1.012 67 L HN 0.478 nan 8.230 nan 0.000 0.461 68 G N 0.753 109.541 108.800 -0.020 0.000 2.142 68 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.225 68 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.225 68 G C -0.164 174.789 174.900 0.088 0.000 1.015 68 G CA -0.108 45.015 45.100 0.038 0.000 0.716 68 G HN 0.078 nan 8.290 nan 0.000 0.508 69 V N 0.883 120.843 119.914 0.077 0.000 2.384 69 V HA 0.502 4.618 4.120 -0.006 0.000 0.287 69 V C -0.116 176.010 176.094 0.054 0.000 1.020 69 V CA -1.043 61.334 62.300 0.128 0.000 0.850 69 V CB 1.680 33.634 31.823 0.218 0.000 0.987 69 V HN 0.248 nan 8.190 nan 0.000 0.436 70 D N 3.628 124.028 120.400 -0.001 0.000 2.340 70 D HA 0.654 5.291 4.640 -0.006 0.000 0.251 70 D C -0.326 175.837 176.300 -0.228 0.000 1.080 70 D CA -0.123 53.837 54.000 -0.066 0.000 0.971 70 D CB 1.801 42.596 40.800 -0.009 0.000 1.137 70 D HN 0.310 nan 8.370 nan 0.000 0.475 71 L N 1.088 122.187 121.223 -0.207 0.000 2.362 71 L HA 0.644 4.981 4.340 -0.006 0.000 0.271 71 L C -0.423 176.193 176.870 -0.423 0.000 1.002 71 L CA -0.846 53.741 54.840 -0.422 0.000 0.818 71 L CB 2.122 43.844 42.059 -0.562 0.000 1.298 71 L HN 0.214 nan 8.230 nan 0.000 0.420 72 I N 0.847 120.984 120.570 -0.722 0.000 2.649 72 I HA 0.573 4.740 4.170 -0.006 0.000 0.289 72 I C -0.214 175.249 176.117 -1.090 0.000 1.222 72 I CA -0.114 60.817 61.300 -0.615 0.000 1.046 72 I CB 1.778 39.594 38.000 -0.306 0.000 1.272 72 I HN 0.629 nan 8.210 nan 0.000 0.425 73 G N 6.927 115.248 108.800 -0.798 0.000 2.502 73 G HA2 0.589 4.546 3.960 -0.006 0.000 0.305 73 G HA3 0.589 4.546 3.960 -0.006 0.000 0.305 73 G C -1.519 173.293 174.900 -0.146 0.000 1.190 73 G CA -0.498 44.228 45.100 -0.624 0.000 0.933 73 G HN 0.462 nan 8.290 nan 0.000 0.503 74 L N 0.635 121.922 121.223 0.107 0.000 2.476 74 L HA 0.719 5.056 4.340 -0.006 0.000 0.269 74 L C -0.936 176.133 176.870 0.331 0.000 0.965 74 L CA -0.491 54.459 54.840 0.184 0.000 0.845 74 L CB 1.381 43.514 42.059 0.124 0.000 1.259 74 L HN 0.602 nan 8.230 nan 0.000 0.403 75 S N 3.222 119.123 115.700 0.335 0.000 2.546 75 S HA 0.597 5.063 4.470 -0.006 0.000 0.274 75 S C -0.732 174.060 174.600 0.321 0.000 1.121 75 S CA -0.403 57.998 58.200 0.335 0.000 0.887 75 S CB 1.910 65.274 63.200 0.274 0.000 1.094 75 S HN 0.358 nan 8.310 nan 0.000 0.474 76 V N 4.767 124.813 119.914 0.220 0.000 2.055 76 V HA 0.408 4.525 4.120 -0.006 0.000 0.248 76 V C -0.307 175.877 176.094 0.150 0.000 1.476 76 V CA 0.182 62.575 62.300 0.154 0.000 1.417 76 V CB -1.092 30.788 31.823 0.095 0.000 1.465 76 V HN 0.703 nan 8.190 nan 0.000 0.502 77 D N 0.298 120.827 120.400 0.214 0.000 2.653 77 D HA 0.271 4.907 4.640 -0.006 0.000 0.258 77 D C -0.286 176.002 176.300 -0.021 0.000 1.252 77 D CA -0.303 53.795 54.000 0.162 0.000 0.777 77 D CB 2.413 43.363 40.800 0.250 0.000 1.339 77 D HN 0.410 nan 8.370 nan 0.000 0.422 78 S N -0.702 114.988 115.700 -0.017 0.000 2.584 78 S HA 0.077 4.543 4.470 -0.006 0.000 0.270 78 S C 1.307 175.709 174.600 -0.330 0.000 1.346 78 S CA -0.562 57.591 58.200 -0.080 0.000 1.018 78 S CB 1.373 64.672 63.200 0.164 0.000 0.899 78 S HN 0.327 nan 8.310 nan 0.000 0.542 79 V N 1.906 121.563 119.914 -0.428 0.000 2.490 79 V HA -0.107 4.009 4.120 -0.006 0.000 0.250 79 V C 1.699 177.614 176.094 -0.298 0.000 1.061 79 V CA 1.823 63.821 62.300 -0.502 0.000 1.064 79 V CB -1.128 30.384 31.823 -0.518 0.000 0.670 79 V HN 0.854 nan 8.190 nan 0.000 0.461 80 F N 0.062 120.017 119.950 0.008 0.000 2.134 80 F HA -0.128 4.397 4.527 -0.003 0.000 0.299 80 F C 2.887 178.780 175.800 0.155 0.000 1.097 80 F CA 1.680 59.726 58.000 0.076 0.000 1.264 80 F CB -1.117 37.917 39.000 0.057 0.000 1.001 80 F HN 0.145 nan 8.300 nan 0.000 0.479 81 S N -0.850 115.057 115.700 0.346 0.000 2.382 81 S HA -0.203 4.263 4.470 -0.006 0.000 0.228 81 S C 1.992 176.868 174.600 0.461 0.000 1.027 81 S CA 1.284 59.723 58.200 0.397 0.000 0.991 81 S CB -0.402 63.000 63.200 0.336 0.000 0.823 81 S HN 0.353 nan 8.310 nan 0.000 0.469 82 H N 1.378 120.593 119.070 0.241 0.000 2.352 82 H HA 0.002 4.555 4.556 -0.006 0.000 0.299 82 H C 2.007 177.473 175.328 0.231 0.000 1.097 82 H CA 1.703 57.919 56.048 0.281 0.000 1.311 82 H CB -0.635 29.244 29.762 0.195 0.000 1.377 82 H HN 0.440 nan 8.280 nan 0.000 0.504 83 I N 0.102 120.859 120.570 0.312 0.000 2.252 83 I HA -0.194 3.972 4.170 -0.006 0.000 0.245 83 I C 2.223 178.488 176.117 0.246 0.000 1.102 83 I CA 0.945 62.373 61.300 0.214 0.000 1.385 83 I CB -0.144 37.952 38.000 0.160 0.000 1.064 83 I HN 0.040 nan 8.210 nan 0.000 0.414 84 K N 0.037 120.633 120.400 0.327 0.000 2.147 84 K HA -0.215 4.101 4.320 -0.006 0.000 0.205 84 K C 1.806 178.683 176.600 0.462 0.000 1.049 84 K CA 1.186 57.719 56.287 0.410 0.000 0.936 84 K CB -0.487 32.306 32.500 0.489 0.000 0.722 84 K HN 0.414 nan 8.250 nan 0.000 0.446 85 W N 2.345 123.621 121.300 -0.039 0.000 2.379 85 W HA -0.093 4.564 4.660 -0.004 0.000 0.307 85 W C 1.710 178.203 176.519 -0.045 0.000 1.200 85 W CA 1.155 58.218 57.345 -0.470 0.000 1.297 85 W CB -0.268 28.764 29.460 -0.713 0.000 1.140 85 W HN -0.025 nan 8.180 nan 0.000 0.507 86 K N -0.086 120.359 120.400 0.076 0.000 2.148 86 K HA -0.161 4.156 4.320 -0.006 0.000 0.204 86 K C 1.946 178.586 176.600 0.067 0.000 1.050 86 K CA 1.505 57.772 56.287 -0.033 0.000 0.942 86 K CB -0.234 32.227 32.500 -0.064 0.000 0.724 86 K HN 0.188 nan 8.250 nan 0.000 0.446 87 E N -0.474 119.826 120.200 0.166 0.000 2.106 87 E HA -0.207 4.139 4.350 -0.006 0.000 0.192 87 E C 1.664 178.421 176.600 0.261 0.000 0.984 87 E CA 0.980 57.491 56.400 0.184 0.000 0.806 87 E CB -0.060 29.770 29.700 0.215 0.000 0.750 87 E HN 0.404 nan 8.360 nan 0.000 0.458 88 W N 1.342 122.762 121.300 0.201 0.000 2.381 88 W HA -0.121 4.536 4.660 -0.005 0.000 0.301 88 W C 1.822 178.490 176.519 0.249 0.000 1.205 88 W CA 1.215 58.738 57.345 0.298 0.000 1.285 88 W CB -0.081 29.584 29.460 0.342 0.000 1.133 88 W HN -0.065 nan 8.180 nan 0.000 0.521 89 I N 0.378 121.214 120.570 0.442 0.000 2.179 89 I HA -0.306 3.860 4.170 -0.006 0.000 0.242 89 I C 2.407 178.535 176.117 0.018 0.000 1.088 89 I CA 1.997 63.441 61.300 0.239 0.000 1.357 89 I CB -0.834 37.246 38.000 0.134 0.000 1.051 89 I HN 0.075 nan 8.210 nan 0.000 0.409 90 E N 1.196 121.399 120.200 0.006 0.000 2.110 90 E HA -0.275 4.071 4.350 -0.006 0.000 0.193 90 E C 2.386 178.932 176.600 -0.089 0.000 0.988 90 E CA 1.194 57.569 56.400 -0.042 0.000 0.804 90 E CB 0.030 29.708 29.700 -0.035 0.000 0.745 90 E HN 0.295 nan 8.360 nan 0.000 0.458 91 R N -0.819 119.612 120.500 -0.116 0.000 2.062 91 R HA -0.096 4.240 4.340 -0.006 0.000 0.229 91 R C 2.153 178.208 176.300 -0.407 0.000 1.128 91 R CA 1.544 57.499 56.100 -0.241 0.000 0.960 91 R CB -0.062 30.089 30.300 -0.249 0.000 0.855 91 R HN 0.369 nan 8.270 nan 0.000 0.432 92 H N -0.960 117.804 119.070 -0.509 0.000 2.486 92 H HA 0.093 4.645 4.556 -0.006 0.000 0.287 92 H C 1.897 177.025 175.328 -0.334 0.000 1.010 92 H CA 1.108 56.813 56.048 -0.570 0.000 1.324 92 H CB 0.534 29.566 29.762 -1.217 0.000 1.446 92 H HN 0.232 nan 8.280 nan 0.000 0.537 93 I N -0.487 119.995 120.570 -0.148 0.000 3.462 93 I HA 0.088 4.254 4.170 -0.006 0.000 0.290 93 I C 1.360 177.455 176.117 -0.038 0.000 1.236 93 I CA 0.591 61.870 61.300 -0.035 0.000 1.418 93 I CB 0.605 38.631 38.000 0.044 0.000 1.102 93 I HN 0.272 nan 8.210 nan 0.000 0.441 94 G N 2.000 110.760 108.800 -0.067 0.000 2.160 94 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.244 94 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.244 94 G C -0.053 174.825 174.900 -0.036 0.000 1.022 94 G CA 0.060 45.125 45.100 -0.058 0.000 0.741 94 G HN 0.178 nan 8.290 nan 0.000 0.508 95 V N 0.256 120.154 119.914 -0.028 0.000 2.482 95 V HA 0.509 4.625 4.120 -0.006 0.000 0.295 95 V C 0.665 176.729 176.094 -0.049 0.000 1.026 95 V CA -1.072 61.215 62.300 -0.022 0.000 0.856 95 V CB 1.660 33.488 31.823 0.009 0.000 1.001 95 V HN 0.487 nan 8.190 nan 0.000 0.424 96 R N 4.475 124.932 120.500 -0.071 0.000 2.491 96 R HA 0.368 4.704 4.340 -0.006 0.000 0.283 96 R C -0.610 175.577 176.300 -0.188 0.000 1.072 96 R CA -0.460 55.571 56.100 -0.116 0.000 1.048 96 R CB 0.556 30.788 30.300 -0.112 0.000 0.983 96 R HN 0.577 nan 8.270 nan 0.000 0.450 97 I N 8.333 128.736 120.570 -0.278 0.000 2.282 97 I HA 0.177 4.343 4.170 -0.006 0.000 0.290 97 I C -1.551 174.228 176.117 -0.564 0.000 1.090 97 I CA -2.591 58.391 61.300 -0.530 0.000 1.231 97 I CB 0.985 38.568 38.000 -0.695 0.000 1.434 97 I HN 0.598 nan 8.210 nan 0.000 0.487 98 P HA -0.034 nan 4.420 nan 0.000 0.227 98 P C 0.359 177.526 177.300 -0.221 0.000 1.161 98 P CA 0.615 63.479 63.100 -0.394 0.000 0.788 98 P CB 0.079 31.366 31.700 -0.689 0.000 0.822 99 F N 1.083 120.922 119.950 -0.185 0.000 2.371 99 F HA 0.682 5.205 4.527 -0.006 0.000 0.329 99 F C -2.524 173.020 175.800 -0.427 0.000 1.107 99 F CA -3.790 54.086 58.000 -0.207 0.000 1.137 99 F CB -0.990 37.921 39.000 -0.148 0.000 1.214 99 F HN -0.251 nan 8.300 nan 0.000 0.536 100 P HA 0.376 nan 4.420 nan 0.000 0.277 100 P C -0.848 176.344 177.300 -0.180 0.000 1.240 100 P CA -0.153 62.553 63.100 -0.656 0.000 0.798 100 P CB 1.695 32.962 31.700 -0.721 0.000 0.979 101 I N 2.247 122.765 120.570 -0.087 0.000 2.436 101 I HA 0.358 4.525 4.170 -0.006 0.000 0.289 101 I C 0.587 176.797 176.117 0.155 0.000 1.010 101 I CA -1.138 60.179 61.300 0.029 0.000 1.098 101 I CB 1.565 39.581 38.000 0.025 0.000 1.266 101 I HN 0.144 nan 8.210 nan 0.000 0.434 102 I N 5.304 125.943 120.570 0.115 0.000 2.587 102 I HA 0.137 4.304 4.170 -0.006 0.000 0.284 102 I C 0.879 177.159 176.117 0.272 0.000 1.134 102 I CA 0.144 61.519 61.300 0.126 0.000 1.410 102 I CB 0.730 38.769 38.000 0.066 0.000 1.392 102 I HN 0.667 nan 8.210 nan 0.000 0.545 103 A N 5.169 128.049 122.820 0.101 0.000 2.395 103 A HA 0.184 4.501 4.320 -0.006 0.000 0.286 103 A C -0.002 177.586 177.584 0.007 0.000 1.193 103 A CA -0.148 51.837 52.037 -0.087 0.000 0.852 103 A CB -0.061 18.771 19.000 -0.280 0.000 1.118 103 A HN 0.709 nan 8.150 nan 0.000 0.524 104 D N 3.617 124.062 120.400 0.075 0.000 2.749 104 D HA 0.301 4.938 4.640 -0.006 0.000 0.338 104 D C -2.532 173.802 176.300 0.058 0.000 1.236 104 D CA -1.597 52.445 54.000 0.070 0.000 0.845 104 D CB 0.878 41.743 40.800 0.108 0.000 1.080 104 D HN 0.309 nan 8.370 nan 0.000 0.497 105 P HA 0.106 nan 4.420 nan 0.000 0.274 105 P C 0.154 177.470 177.300 0.026 0.000 1.231 105 P CA 0.205 63.322 63.100 0.029 0.000 0.790 105 P CB 1.340 33.053 31.700 0.022 0.000 0.951 106 Q N 0.715 120.530 119.800 0.025 0.000 2.325 106 Q HA -0.223 4.113 4.340 -0.006 0.000 0.153 106 Q C 1.042 177.056 176.000 0.023 0.000 0.593 106 Q CA 1.263 57.077 55.803 0.020 0.000 1.337 106 Q CB -2.332 26.415 28.738 0.015 0.000 1.265 106 Q HN 0.927 nan 8.270 nan 0.000 0.987 107 G N -0.191 108.629 108.800 0.033 0.000 2.225 107 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.267 107 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.267 107 G C 0.464 175.384 174.900 0.033 0.000 1.024 107 G CA 1.208 46.333 45.100 0.042 0.000 0.784 107 G HN 0.402 nan 8.290 nan 0.000 0.507 108 T N -0.135 114.433 114.554 0.023 0.000 2.674 108 T HA -0.139 4.207 4.350 -0.006 0.000 0.265 108 T C 2.755 177.459 174.700 0.007 0.000 1.039 108 T CA 2.698 64.805 62.100 0.011 0.000 1.150 108 T CB -0.425 68.445 68.868 0.004 0.000 0.864 108 T HN 1.188 nan 8.240 nan 0.000 0.427 109 V N 0.399 120.320 119.914 0.011 0.000 2.719 109 V HA 0.222 4.338 4.120 -0.006 0.000 0.252 109 V C 2.622 178.723 176.094 0.013 0.000 1.065 109 V CA 1.029 63.329 62.300 -0.001 0.000 1.086 109 V CB -1.448 30.379 31.823 0.008 0.000 0.700 109 V HN 0.433 nan 8.190 nan 0.000 0.467 110 A N 0.461 123.310 122.820 0.048 0.000 1.897 110 A HA -0.082 4.234 4.320 -0.006 0.000 0.215 110 A C 2.493 180.119 177.584 0.070 0.000 1.181 110 A CA 1.672 53.757 52.037 0.081 0.000 0.620 110 A CB -0.586 18.473 19.000 0.098 0.000 0.821 110 A HN 0.486 nan 8.150 nan 0.000 0.443 111 R N -0.977 119.549 120.500 0.044 0.000 2.092 111 R HA -0.126 4.211 4.340 -0.006 0.000 0.231 111 R C 2.404 178.713 176.300 0.015 0.000 1.119 111 R CA 1.481 57.601 56.100 0.033 0.000 0.970 111 R CB -0.146 30.167 30.300 0.021 0.000 0.864 111 R HN 0.398 nan 8.270 nan 0.000 0.440 112 R N 0.784 121.279 120.500 -0.009 0.000 2.081 112 R HA -0.053 4.284 4.340 -0.006 0.000 0.235 112 R C 1.924 178.185 176.300 -0.064 0.000 1.131 112 R CA 1.490 57.562 56.100 -0.045 0.000 0.960 112 R CB -0.575 29.681 30.300 -0.073 0.000 0.856 112 R HN 0.240 nan 8.270 nan 0.000 0.436 113 L N -0.762 120.426 121.223 -0.059 0.000 2.478 113 L HA 0.209 4.545 4.340 -0.006 0.000 0.223 113 L C 0.770 177.713 176.870 0.121 0.000 1.140 113 L CA 0.591 55.399 54.840 -0.054 0.000 0.842 113 L CB -0.094 41.894 42.059 -0.119 0.000 0.953 113 L HN 0.584 nan 8.230 nan 0.000 0.452 114 G N 0.228 109.091 108.800 0.105 0.000 2.414 114 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.256 114 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.256 114 G C 0.276 175.281 174.900 0.175 0.000 1.128 114 G CA -0.015 45.156 45.100 0.119 0.000 0.944 114 G HN 0.287 nan 8.290 nan 0.000 0.500 115 L N -1.492 119.835 121.223 0.173 0.000 2.749 115 L HA 0.459 4.796 4.340 -0.006 0.000 0.242 115 L C 1.649 178.601 176.870 0.137 0.000 1.103 115 L CA -0.086 54.877 54.840 0.204 0.000 0.906 115 L CB 0.132 42.334 42.059 0.239 0.000 1.228 115 L HN 0.292 nan 8.230 nan 0.000 0.517 119 E N 0.366 120.571 120.200 0.008 0.000 2.405 119 E HA 0.529 4.876 4.350 -0.006 0.000 0.253 119 E C 1.012 177.610 176.600 -0.004 0.000 1.257 119 E CA 0.625 57.026 56.400 0.001 0.000 0.960 119 E CB 0.401 30.101 29.700 -0.000 0.000 1.077 119 E HN 1.675 nan 8.360 nan 0.000 0.512 120 S N -1.921 113.768 115.700 -0.018 0.000 2.981 120 S HA -0.312 4.155 4.470 -0.006 0.000 0.274 120 S C 0.812 175.372 174.600 -0.067 0.000 1.297 120 S CA 1.038 59.219 58.200 -0.033 0.000 1.266 120 S CB -1.417 61.780 63.200 -0.005 0.000 1.542 120 S HN 0.655 nan 8.310 nan 0.000 0.674 121 A N 0.825 123.612 122.820 -0.055 0.000 2.478 121 A HA 0.417 4.733 4.320 -0.006 0.000 0.210 121 A C 2.198 179.671 177.584 -0.185 0.000 1.728 121 A CA 2.128 54.130 52.037 -0.059 0.000 0.622 121 A CB -1.551 17.458 19.000 0.016 0.000 1.231 121 A HN 2.066 nan 8.150 nan 0.000 0.497 122 T N -2.655 111.854 114.554 -0.075 0.000 10.479 122 T HA -0.459 3.888 4.350 -0.006 0.000 0.411 122 T C 1.140 175.846 174.700 0.009 0.000 1.504 122 T CA 2.840 64.911 62.100 -0.048 0.000 2.475 122 T CB -2.315 66.505 68.868 -0.080 0.000 2.895 122 T HN 0.754 nan 8.240 nan 0.000 1.096 123 H N 1.863 120.968 119.070 0.057 0.000 2.352 123 H HA -0.018 4.534 4.556 -0.005 0.000 0.299 123 H C 2.903 178.277 175.328 0.076 0.000 1.097 123 H CA 2.054 58.138 56.048 0.059 0.000 1.311 123 H CB -0.331 29.458 29.762 0.046 0.000 1.377 123 H HN 0.870 nan 8.280 nan 0.000 0.504 124 T N -0.994 113.678 114.554 0.196 0.000 2.995 124 T HA -0.031 4.316 4.350 -0.006 0.000 0.269 124 T C 1.140 175.942 174.700 0.171 0.000 1.091 124 T CA 0.336 62.534 62.100 0.163 0.000 1.128 124 T CB -0.530 68.415 68.868 0.128 0.000 0.891 124 T HN -0.015 nan 8.240 nan 0.000 0.492 125 V N 3.026 123.029 119.914 0.149 0.000 2.220 125 V HA 0.244 4.360 4.120 -0.006 0.000 0.236 125 V C 0.765 176.941 176.094 0.137 0.000 1.314 125 V CA 0.167 62.556 62.300 0.148 0.000 1.349 125 V CB -1.564 30.335 31.823 0.126 0.000 1.428 125 V HN 0.451 nan 8.190 nan 0.000 0.495 126 R N 1.758 122.336 120.500 0.130 0.000 3.405 126 R HA 0.787 5.124 4.340 -0.006 0.000 0.194 126 R C 0.417 176.676 176.300 -0.069 0.000 1.259 126 R CA -0.458 55.669 56.100 0.045 0.000 0.805 126 R CB 0.655 31.002 30.300 0.078 0.000 1.390 126 R HN 0.679 nan 8.270 nan 0.000 0.447 127 G N 0.407 109.072 108.800 -0.224 0.000 2.705 127 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.686 127 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.686 127 G C -1.069 173.551 174.900 -0.466 0.000 1.285 127 G CA -0.673 43.998 45.100 -0.715 0.000 0.800 127 G HN 0.315 nan 8.290 nan 0.000 0.611 128 V N 1.006 120.588 119.914 -0.552 0.000 2.540 128 V HA 0.735 4.852 4.120 -0.006 0.000 0.302 128 V C -0.301 175.534 176.094 -0.431 0.000 1.035 128 V CA -0.735 61.410 62.300 -0.257 0.000 0.873 128 V CB 1.765 33.553 31.823 -0.058 0.000 0.992 128 V HN 0.676 nan 8.190 nan 0.000 0.428 129 F N 4.339 124.257 119.950 -0.052 0.000 2.375 129 F HA 0.594 5.117 4.527 -0.006 0.000 0.361 129 F C 0.168 175.865 175.800 -0.172 0.000 1.117 129 F CA -0.432 57.534 58.000 -0.057 0.000 1.037 129 F CB 1.332 40.358 39.000 0.043 0.000 1.192 129 F HN 0.275 nan 8.300 nan 0.000 0.452 130 I N 4.961 125.539 120.570 0.014 0.000 2.297 130 I HA 0.362 4.528 4.170 -0.006 0.000 0.291 130 I C -0.814 175.205 176.117 -0.163 0.000 1.033 130 I CA -0.647 60.629 61.300 -0.039 0.000 1.253 130 I CB 0.838 38.900 38.000 0.104 0.000 1.396 130 I HN 0.189 nan 8.210 nan 0.000 0.476 131 V N 5.249 124.874 119.914 -0.481 0.000 2.487 131 V HA 0.251 4.367 4.120 -0.006 0.000 0.298 131 V C -0.264 175.367 176.094 -0.773 0.000 1.028 131 V CA -0.923 60.967 62.300 -0.683 0.000 0.860 131 V CB 1.670 32.772 31.823 -1.202 0.000 0.991 131 V HN 0.760 nan 8.190 nan 0.000 0.427 132 D N 4.363 124.168 120.400 -0.992 0.000 2.393 132 D HA 0.330 4.966 4.640 -0.006 0.000 0.246 132 D C 1.257 177.022 176.300 -0.891 0.000 1.275 132 D CA 0.060 53.014 54.000 -1.744 0.000 0.979 132 D CB 1.026 40.827 40.800 -1.664 0.000 1.101 132 D HN 0.509 nan 8.370 nan 0.000 0.505 133 A N -0.478 121.865 122.820 -0.795 0.000 2.121 133 A HA -0.110 4.206 4.320 -0.006 0.000 0.218 133 A C 1.910 179.425 177.584 -0.116 0.000 1.154 133 A CA 0.753 52.663 52.037 -0.211 0.000 0.679 133 A CB -0.527 18.474 19.000 0.002 0.000 0.795 133 A HN 0.520 nan 8.150 nan 0.000 0.458 134 R N -1.231 119.163 120.500 -0.177 0.000 2.317 134 R HA 0.225 4.561 4.340 -0.006 0.000 0.208 134 R C 1.110 177.377 176.300 -0.056 0.000 0.914 134 R CA 0.470 56.518 56.100 -0.087 0.000 1.060 134 R CB -0.015 30.234 30.300 -0.084 0.000 1.015 134 R HN 0.605 nan 8.270 nan 0.000 0.498 135 G N 0.912 109.671 108.800 -0.068 0.000 2.137 135 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.237 135 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.237 135 G C -0.036 174.871 174.900 0.012 0.000 1.002 135 G CA -0.054 45.063 45.100 0.027 0.000 0.702 135 G HN 0.148 nan 8.290 nan 0.000 0.515 136 V N 1.568 121.418 119.914 -0.106 0.000 2.398 136 V HA 0.475 4.591 4.120 -0.006 0.000 0.286 136 V C 1.093 177.118 176.094 -0.115 0.000 1.026 136 V CA -0.881 61.373 62.300 -0.077 0.000 0.868 136 V CB 1.634 33.402 31.823 -0.091 0.000 0.982 136 V HN 0.323 nan 8.190 nan 0.000 0.443 137 I N 6.271 126.846 120.570 0.008 0.000 2.662 137 I HA 0.117 4.284 4.170 -0.006 0.000 0.285 137 I C 1.282 177.405 176.117 0.010 0.000 1.161 137 I CA 0.189 61.519 61.300 0.051 0.000 1.415 137 I CB 0.398 38.523 38.000 0.208 0.000 1.385 137 I HN 0.637 nan 8.210 nan 0.000 0.552 138 R N 3.333 123.826 120.500 -0.013 0.000 2.257 138 R HA 0.267 4.603 4.340 -0.006 0.000 0.195 138 R C -0.095 176.242 176.300 0.062 0.000 0.921 138 R CA 0.490 56.598 56.100 0.014 0.000 1.069 138 R CB 0.451 30.756 30.300 0.008 0.000 1.115 138 R HN 0.518 nan 8.270 nan 0.000 0.571 139 T N 1.154 115.750 114.554 0.070 0.000 3.032 139 T HA 0.545 4.891 4.350 -0.006 0.000 0.312 139 T C -0.652 174.066 174.700 0.030 0.000 1.078 139 T CA -0.474 61.664 62.100 0.065 0.000 1.028 139 T CB 2.461 71.377 68.868 0.080 0.000 1.091 139 T HN -0.128 nan 8.240 nan 0.000 0.457 140 M N 3.410 123.018 119.600 0.015 0.000 2.321 140 M HA 0.601 5.078 4.480 -0.006 0.000 0.315 140 M C -1.395 174.891 176.300 -0.024 0.000 1.052 140 M CA -0.608 54.635 55.300 -0.094 0.000 0.936 140 M CB 1.895 34.487 32.600 -0.014 0.000 1.639 140 M HN 0.330 nan 8.290 nan 0.000 0.433 141 L N 3.183 124.310 121.223 -0.160 0.000 2.381 141 L HA 0.509 4.845 4.340 -0.006 0.000 0.274 141 L C -1.580 175.212 176.870 -0.131 0.000 0.988 141 L CA -0.619 54.223 54.840 0.004 0.000 0.824 141 L CB 1.622 43.763 42.059 0.137 0.000 1.263 141 L HN 0.594 nan 8.230 nan 0.000 0.410 142 Y N 2.357 122.666 120.300 0.015 0.000 2.842 142 Y HA 0.412 4.958 4.550 -0.006 0.000 0.334 142 Y C -0.631 175.275 175.900 0.010 0.000 1.019 142 Y CA -0.591 57.520 58.100 0.018 0.000 1.258 142 Y CB 0.585 39.023 38.460 -0.036 0.000 1.106 142 Y HN 0.329 nan 8.280 nan 0.000 0.545 143 Y N 4.379 124.708 120.300 0.049 0.000 2.299 143 Y HA 0.357 4.903 4.550 -0.006 0.000 0.326 143 Y C -1.782 174.155 175.900 0.063 0.000 1.164 143 Y CA -2.582 55.547 58.100 0.047 0.000 1.234 143 Y CB 0.601 39.072 38.460 0.020 0.000 1.219 143 Y HN 0.374 nan 8.280 nan 0.000 0.497 144 P HA 0.042 nan 4.420 nan 0.000 0.274 144 P C 0.414 177.796 177.300 0.138 0.000 1.256 144 P CA -0.321 62.857 63.100 0.130 0.000 0.795 144 P CB 0.740 32.485 31.700 0.075 0.000 1.038 145 M N -0.159 119.506 119.600 0.109 0.000 2.374 145 M HA -0.081 4.395 4.480 -0.006 0.000 0.264 145 M C 1.303 177.653 176.300 0.082 0.000 1.067 145 M CA 1.648 57.012 55.300 0.107 0.000 1.103 145 M CB -0.797 31.869 32.600 0.110 0.000 1.402 145 M HN 0.217 nan 8.290 nan 0.000 0.444 146 E N 1.403 121.640 120.200 0.061 0.000 2.476 146 E HA 0.124 4.471 4.350 -0.006 0.000 0.191 146 E C 0.061 176.701 176.600 0.066 0.000 1.064 146 E CA 0.134 56.561 56.400 0.046 0.000 0.866 146 E CB 0.089 29.801 29.700 0.019 0.000 0.952 146 E HN 0.630 nan 8.360 nan 0.000 0.492 147 L N 1.219 122.504 121.223 0.103 0.000 2.404 147 L HA 0.488 4.825 4.340 -0.006 0.000 0.272 147 L C -0.166 176.782 176.870 0.130 0.000 0.980 147 L CA -0.818 54.104 54.840 0.137 0.000 0.836 147 L CB 1.807 43.989 42.059 0.205 0.000 1.238 147 L HN 0.045 nan 8.230 nan 0.000 0.408 148 G N 4.064 112.903 108.800 0.065 0.000 2.378 148 G HA2 0.292 4.249 3.960 -0.006 0.000 0.255 148 G HA3 0.292 4.249 3.960 -0.006 0.000 0.255 148 G C -0.075 174.744 174.900 -0.135 0.000 1.270 148 G CA -0.405 44.687 45.100 -0.014 0.000 0.876 148 G HN 0.642 nan 8.290 nan 0.000 0.521 149 R N 0.348 120.639 120.500 -0.349 0.000 2.738 149 R HA 0.144 4.481 4.340 -0.006 0.000 0.268 149 R C -0.226 175.819 176.300 -0.425 0.000 1.062 149 R CA -0.560 55.091 56.100 -0.748 0.000 1.158 149 R CB 0.691 30.542 30.300 -0.749 0.000 1.046 149 R HN 0.382 nan 8.270 nan 0.000 0.493 150 L N 3.123 124.123 121.223 -0.372 0.000 2.288 150 L HA 0.099 4.435 4.340 -0.006 0.000 0.283 150 L C 0.616 177.345 176.870 -0.235 0.000 1.072 150 L CA 0.099 54.824 54.840 -0.192 0.000 0.862 150 L CB 1.327 43.358 42.059 -0.048 0.000 1.245 150 L HN 0.511 nan 8.230 nan 0.000 0.432 151 V N 3.248 122.972 119.914 -0.317 0.000 2.626 151 V HA -0.154 3.963 4.120 -0.006 0.000 0.252 151 V C 1.556 177.497 176.094 -0.255 0.000 1.067 151 V CA 1.525 63.576 62.300 -0.416 0.000 1.081 151 V CB -0.583 30.825 31.823 -0.693 0.000 0.686 151 V HN 0.758 nan 8.190 nan 0.000 0.468 152 D N -0.072 120.210 120.400 -0.197 0.000 2.264 152 D HA -0.158 4.478 4.640 -0.006 0.000 0.208 152 D C 2.117 178.334 176.300 -0.140 0.000 0.966 152 D CA 1.024 54.919 54.000 -0.175 0.000 0.864 152 D CB 0.203 40.961 40.800 -0.072 0.000 0.933 152 D HN 0.497 nan 8.370 nan 0.000 0.499 153 E N 1.179 121.328 120.200 -0.084 0.000 2.107 153 E HA -0.085 4.261 4.350 -0.006 0.000 0.191 153 E C 2.098 178.681 176.600 -0.029 0.000 0.982 153 E CA 0.543 56.928 56.400 -0.025 0.000 0.809 153 E CB -0.271 29.442 29.700 0.022 0.000 0.756 153 E HN 0.247 nan 8.360 nan 0.000 0.459 154 I N 0.266 120.819 120.570 -0.029 0.000 2.208 154 I HA -0.284 3.882 4.170 -0.006 0.000 0.245 154 I C 2.307 178.396 176.117 -0.046 0.000 1.097 154 I CA 0.989 62.319 61.300 0.051 0.000 1.363 154 I CB -0.293 37.829 38.000 0.204 0.000 1.051 154 I HN 0.143 nan 8.210 nan 0.000 0.413 155 L N 0.104 121.144 121.223 -0.305 0.000 2.083 155 L HA -0.218 4.119 4.340 -0.006 0.000 0.209 155 L C 2.785 179.359 176.870 -0.492 0.000 1.083 155 L CA 1.315 55.719 54.840 -0.727 0.000 0.752 155 L CB -0.529 40.689 42.059 -1.401 0.000 0.899 155 L HN 0.206 nan 8.230 nan 0.000 0.433 156 R N 0.501 120.870 120.500 -0.218 0.000 2.081 156 R HA -0.158 4.179 4.340 -0.006 0.000 0.235 156 R C 2.311 178.645 176.300 0.058 0.000 1.131 156 R CA 1.444 57.584 56.100 0.067 0.000 0.960 156 R CB -0.228 30.146 30.300 0.123 0.000 0.856 156 R HN 0.291 nan 8.270 nan 0.000 0.436 157 I N 0.696 121.274 120.570 0.012 0.000 2.099 157 I HA -0.304 3.862 4.170 -0.006 0.000 0.239 157 I C 2.436 178.536 176.117 -0.028 0.000 1.066 157 I CA 1.630 62.946 61.300 0.026 0.000 1.324 157 I CB -0.404 37.630 38.000 0.056 0.000 1.037 157 I HN 0.117 nan 8.210 nan 0.000 0.401 158 V N -0.499 119.356 119.914 -0.099 0.000 2.332 158 V HA -0.272 3.844 4.120 -0.006 0.000 0.248 158 V C 2.510 178.395 176.094 -0.349 0.000 1.055 158 V CA 2.135 64.244 62.300 -0.319 0.000 1.038 158 V CB -1.005 30.598 31.823 -0.367 0.000 0.651 158 V HN 0.310 nan 8.190 nan 0.000 0.450 159 K N 1.900 122.198 120.400 -0.170 0.000 2.057 159 K HA 0.013 4.329 4.320 -0.006 0.000 0.207 159 K C 2.121 178.686 176.600 -0.058 0.000 1.049 159 K CA 1.991 58.243 56.287 -0.057 0.000 0.931 159 K CB -1.005 31.598 32.500 0.172 0.000 0.714 159 K HN 0.543 nan 8.250 nan 0.000 0.440 160 A N 0.188 122.984 122.820 -0.041 0.000 1.898 160 A HA -0.067 4.249 4.320 -0.006 0.000 0.216 160 A C 2.046 179.514 177.584 -0.194 0.000 1.181 160 A CA 1.306 53.224 52.037 -0.199 0.000 0.620 160 A CB -0.580 18.346 19.000 -0.123 0.000 0.819 160 A HN 0.307 nan 8.150 nan 0.000 0.442 161 L N -0.226 120.933 121.223 -0.107 0.000 2.109 161 L HA -0.038 4.299 4.340 -0.006 0.000 0.207 161 L C 2.222 179.094 176.870 0.003 0.000 1.086 161 L CA 1.823 56.658 54.840 -0.009 0.000 0.760 161 L CB -0.562 41.579 42.059 0.137 0.000 0.910 161 L HN 0.329 nan 8.230 nan 0.000 0.437 162 K N -1.073 119.239 120.400 -0.145 0.000 2.148 162 K HA -0.082 4.235 4.320 -0.006 0.000 0.204 162 K C 2.043 178.608 176.600 -0.058 0.000 1.050 162 K CA 0.929 57.151 56.287 -0.108 0.000 0.942 162 K CB -0.108 32.213 32.500 -0.298 0.000 0.724 162 K HN 0.267 nan 8.250 nan 0.000 0.446 163 L N -0.098 121.062 121.223 -0.104 0.000 2.156 163 L HA -0.074 4.263 4.340 -0.006 0.000 0.208 163 L C 2.410 179.212 176.870 -0.113 0.000 1.095 163 L CA 0.982 55.758 54.840 -0.107 0.000 0.770 163 L CB -0.475 41.481 42.059 -0.172 0.000 0.914 163 L HN 0.310 nan 8.230 nan 0.000 0.439 164 G N -0.391 108.334 108.800 -0.125 0.000 2.402 164 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.216 164 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.216 164 G C 1.079 175.962 174.900 -0.030 0.000 1.162 164 G CA 0.799 45.840 45.100 -0.098 0.000 0.777 164 G HN 0.284 nan 8.290 nan 0.000 0.539 165 D N 0.270 120.681 120.400 0.019 0.000 2.097 165 D HA -0.075 4.561 4.640 -0.006 0.000 0.197 165 D C 2.700 179.021 176.300 0.035 0.000 0.984 165 D CA 1.377 55.407 54.000 0.050 0.000 0.826 165 D CB -0.514 40.356 40.800 0.117 0.000 0.973 165 D HN 0.280 nan 8.370 nan 0.000 0.460 166 S N -0.384 115.333 115.700 0.029 0.000 2.356 166 S HA -0.107 4.359 4.470 -0.006 0.000 0.223 166 S C 1.520 176.128 174.600 0.015 0.000 1.032 166 S CA 0.737 58.952 58.200 0.025 0.000 1.005 166 S CB -0.060 63.151 63.200 0.019 0.000 0.867 166 S HN 0.040 nan 8.310 nan 0.000 0.449 167 L N 1.316 122.537 121.223 -0.003 0.000 2.607 167 L HA 0.416 4.753 4.340 -0.006 0.000 0.228 167 L C 0.660 177.527 176.870 -0.006 0.000 1.123 167 L CA 0.515 55.355 54.840 -0.001 0.000 0.890 167 L CB -0.658 41.394 42.059 -0.012 0.000 1.103 167 L HN 0.268 nan 8.230 nan 0.000 0.468 168 K N 0.517 120.912 120.400 -0.009 0.000 3.244 168 K HA -0.189 4.127 4.320 -0.006 0.000 0.270 168 K C -0.270 176.309 176.600 -0.035 0.000 1.016 168 K CA 0.357 56.638 56.287 -0.010 0.000 0.754 168 K CB -0.972 31.532 32.500 0.008 0.000 1.326 168 K HN 0.146 nan 8.250 nan 0.000 0.465 169 R N -0.323 120.141 120.500 -0.060 0.000 2.744 169 R HA 0.622 4.959 4.340 -0.006 0.000 0.279 169 R C -0.413 175.821 176.300 -0.110 0.000 0.977 169 R CA -0.545 55.501 56.100 -0.091 0.000 0.906 169 R CB 1.913 32.147 30.300 -0.109 0.000 1.197 169 R HN 0.250 nan 8.270 nan 0.000 0.463 170 A N 1.765 124.516 122.820 -0.115 0.000 2.310 170 A HA 0.542 4.858 4.320 -0.006 0.000 0.299 170 A C -0.239 177.241 177.584 -0.174 0.000 1.147 170 A CA -0.527 51.436 52.037 -0.123 0.000 0.818 170 A CB 0.837 19.774 19.000 -0.105 0.000 1.096 170 A HN 0.347 nan 8.150 nan 0.000 0.495 171 V N 4.611 124.412 119.914 -0.188 0.000 2.394 171 V HA 0.383 4.499 4.120 -0.006 0.000 0.282 171 V C -1.758 174.257 176.094 -0.131 0.000 1.031 171 V CA -1.148 60.993 62.300 -0.264 0.000 0.881 171 V CB 1.032 32.654 31.823 -0.334 0.000 0.982 171 V HN 0.931 nan 8.190 nan 0.000 0.451 172 P HA 0.328 nan 4.420 nan 0.000 0.274 172 P C -0.371 176.972 177.300 0.072 0.000 1.246 172 P CA -0.345 62.755 63.100 0.000 0.000 0.795 172 P CB 0.829 32.548 31.700 0.032 0.000 1.006 173 A N 1.355 124.206 122.820 0.051 0.000 2.511 173 A HA 0.139 4.455 4.320 -0.006 0.000 0.242 173 A C 0.683 178.319 177.584 0.086 0.000 1.069 173 A CA 0.393 52.467 52.037 0.062 0.000 0.763 173 A CB -0.806 18.217 19.000 0.039 0.000 1.001 173 A HN 0.716 nan 8.150 nan 0.000 0.498 174 D N -0.830 119.625 120.400 0.092 0.000 3.028 174 D HA -0.173 4.463 4.640 -0.006 0.000 0.207 174 D C -0.206 176.154 176.300 0.099 0.000 1.100 174 D CA 1.526 55.571 54.000 0.074 0.000 0.995 174 D CB -1.927 38.889 40.800 0.028 0.000 1.108 174 D HN 0.800 nan 8.370 nan 0.000 0.421 175 W N 3.007 124.295 121.300 -0.020 0.000 2.314 175 W HA 0.181 4.838 4.660 -0.006 0.000 0.339 175 W C -1.451 175.060 176.519 -0.012 0.000 1.293 175 W CA -0.542 56.790 57.345 -0.021 0.000 1.288 175 W CB 0.580 30.027 29.460 -0.021 0.000 1.186 175 W HN -0.099 nan 8.180 nan 0.000 0.566 176 P HA 0.054 nan 4.420 nan 0.000 0.253 176 P C -0.523 176.418 177.300 -0.599 0.000 1.459 176 P CA 0.515 62.730 63.100 -1.475 0.000 0.908 176 P CB 0.265 30.974 31.700 -1.650 0.000 1.470 177 N N 0.565 119.090 118.700 -0.293 0.000 2.535 177 N HA 0.053 4.790 4.740 -0.006 0.000 0.294 177 N C -0.031 175.431 175.510 -0.080 0.000 1.408 177 N CA -0.183 52.768 53.050 -0.165 0.000 0.927 177 N CB -0.178 38.230 38.487 -0.133 0.000 1.276 177 N HN 0.226 nan 8.380 nan 0.000 0.505 178 N N 1.174 119.844 118.700 -0.049 0.000 2.454 178 N HA -0.034 4.703 4.740 -0.006 0.000 0.254 178 N C 0.661 176.144 175.510 -0.045 0.000 1.228 178 N CA 0.426 53.467 53.050 -0.014 0.000 0.900 178 N CB 1.138 39.636 38.487 0.018 0.000 1.089 178 N HN 0.239 nan 8.380 nan 0.000 0.449 179 E N 2.891 123.068 120.200 -0.037 0.000 2.208 179 E HA -0.095 4.252 4.350 -0.006 0.000 0.193 179 E C 1.388 177.947 176.600 -0.068 0.000 0.988 179 E CA 0.895 57.268 56.400 -0.045 0.000 0.828 179 E CB 0.312 29.994 29.700 -0.031 0.000 0.763 179 E HN 0.681 nan 8.360 nan 0.000 0.478 180 I N 0.635 121.149 120.570 -0.094 0.000 2.512 180 I HA -0.042 4.124 4.170 -0.006 0.000 0.247 180 I C 2.394 178.365 176.117 -0.244 0.000 1.094 180 I CA 0.767 61.968 61.300 -0.165 0.000 1.427 180 I CB 0.046 37.932 38.000 -0.190 0.000 1.149 180 I HN 0.054 nan 8.210 nan 0.000 0.438 181 I N -2.265 118.138 120.570 -0.278 0.000 4.240 181 I HA 0.560 4.727 4.170 -0.006 0.000 0.331 181 I C 1.242 177.280 176.117 -0.132 0.000 1.381 181 I CA 0.192 61.266 61.300 -0.378 0.000 1.136 181 I CB 0.431 37.868 38.000 -0.939 0.000 1.137 181 I HN 0.279 nan 8.210 nan 0.000 0.411 182 G N 3.879 112.631 108.800 -0.079 0.000 2.601 182 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.306 182 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.306 182 G C 0.678 175.550 174.900 -0.047 0.000 1.172 182 G CA 0.766 45.831 45.100 -0.057 0.000 0.966 182 G HN 0.743 nan 8.290 nan 0.000 0.542 183 E N 1.704 121.889 120.200 -0.026 0.000 2.474 183 E HA 0.416 4.763 4.350 -0.006 0.000 0.195 183 E C 1.254 178.104 176.600 0.417 0.000 1.039 183 E CA 0.290 56.698 56.400 0.012 0.000 0.881 183 E CB 0.100 29.743 29.700 -0.095 0.000 0.970 183 E HN 0.891 nan 8.360 nan 0.000 0.486 184 G N 1.500 110.469 108.800 0.282 0.000 2.544 184 G HA2 0.372 4.328 3.960 -0.006 0.000 0.242 184 G HA3 0.372 4.328 3.960 -0.006 0.000 0.242 184 G C -0.508 174.550 174.900 0.264 0.000 1.247 184 G CA -0.411 44.874 45.100 0.309 0.000 0.840 184 G HN 0.119 nan 8.290 nan 0.000 0.578 185 L N 1.030 122.380 121.223 0.211 0.000 2.346 185 L HA 0.446 4.783 4.340 -0.006 0.000 0.274 185 L C 0.001 176.910 176.870 0.065 0.000 1.007 185 L CA -0.849 54.011 54.840 0.033 0.000 0.818 185 L CB 2.205 44.223 42.059 -0.068 0.000 1.284 185 L HN 0.350 nan 8.230 nan 0.000 0.424 186 I N 2.443 122.993 120.570 -0.035 0.000 2.441 186 I HA 0.132 4.298 4.170 -0.006 0.000 0.287 186 I C -0.027 176.029 176.117 -0.101 0.000 1.049 186 I CA -0.530 60.740 61.300 -0.050 0.000 1.381 186 I CB 1.454 39.354 38.000 -0.167 0.000 1.409 186 I HN 0.212 nan 8.210 nan 0.000 0.523 187 V N 8.519 128.345 119.914 -0.147 0.000 2.508 187 V HA 0.116 4.232 4.120 -0.006 0.000 0.281 187 V C -2.003 174.017 176.094 -0.124 0.000 1.041 187 V CA -1.466 60.699 62.300 -0.224 0.000 1.016 187 V CB 0.261 31.779 31.823 -0.508 0.000 0.984 187 V HN 0.605 nan 8.190 nan 0.000 0.478 188 P HA 0.110 nan 4.420 nan 0.000 0.260 188 P C -2.265 175.047 177.300 0.021 0.000 1.185 188 P CA -0.646 62.438 63.100 -0.027 0.000 0.763 188 P CB -0.266 31.428 31.700 -0.011 0.000 0.776 189 P HA 0.152 nan 4.420 nan 0.000 0.269 189 P C -2.496 174.928 177.300 0.207 0.000 1.209 189 P CA -1.234 61.957 63.100 0.152 0.000 0.776 189 P CB -0.638 31.164 31.700 0.170 0.000 0.876 190 P HA 0.069 nan 4.420 nan 0.000 0.268 190 P C 0.947 178.402 177.300 0.259 0.000 1.204 190 P CA 0.149 63.408 63.100 0.265 0.000 0.768 190 P CB 0.088 31.972 31.700 0.306 0.000 0.842 191 T N -2.196 112.446 114.554 0.147 0.000 3.060 191 T HA 0.121 4.467 4.350 -0.006 0.000 0.249 191 T C 0.681 175.414 174.700 0.056 0.000 1.079 191 T CA 0.283 62.449 62.100 0.109 0.000 1.013 191 T CB -0.429 68.484 68.868 0.075 0.000 0.975 191 T HN 0.536 nan 8.240 nan 0.000 0.518 192 T N -1.357 113.216 114.554 0.031 0.000 2.916 192 T HA 0.511 4.857 4.350 -0.006 0.000 0.292 192 T C 0.491 175.141 174.700 -0.084 0.000 1.064 192 T CA -0.818 61.269 62.100 -0.022 0.000 1.011 192 T CB 2.460 71.322 68.868 -0.010 0.000 1.152 192 T HN 0.022 nan 8.240 nan 0.000 0.510 193 E N 0.128 120.255 120.200 -0.122 0.000 2.107 193 E HA -0.094 4.253 4.350 -0.006 0.000 0.191 193 E C 1.152 177.684 176.600 -0.113 0.000 0.982 193 E CA 0.849 57.141 56.400 -0.180 0.000 0.809 193 E CB 0.044 29.646 29.700 -0.163 0.000 0.756 193 E HN 0.610 nan 8.360 nan 0.000 0.459 194 D N 0.521 120.884 120.400 -0.062 0.000 2.310 194 D HA -0.103 4.533 4.640 -0.006 0.000 0.212 194 D C 1.664 177.958 176.300 -0.010 0.000 0.965 194 D CA 0.864 54.844 54.000 -0.033 0.000 0.879 194 D CB 0.126 40.914 40.800 -0.020 0.000 0.921 194 D HN 0.253 nan 8.370 nan 0.000 0.510 195 Q N -0.221 119.578 119.800 -0.001 0.000 2.250 195 Q HA 0.122 4.458 4.340 -0.006 0.000 0.200 195 Q C 2.109 178.148 176.000 0.064 0.000 0.941 195 Q CA 0.660 56.487 55.803 0.040 0.000 0.872 195 Q CB 0.223 28.998 28.738 0.061 0.000 0.965 195 Q HN 0.142 nan 8.270 nan 0.000 0.480 196 A N 1.154 123.984 122.820 0.017 0.000 1.898 196 A HA -0.153 4.163 4.320 -0.006 0.000 0.216 196 A C 1.998 179.601 177.584 0.032 0.000 1.181 196 A CA 1.079 53.137 52.037 0.034 0.000 0.620 196 A CB -0.307 18.523 19.000 -0.284 0.000 0.819 196 A HN 0.138 nan 8.150 nan 0.000 0.442 197 R N -0.642 119.842 120.500 -0.027 0.000 2.075 197 R HA -0.070 4.267 4.340 -0.006 0.000 0.232 197 R C 2.411 178.724 176.300 0.021 0.000 1.126 197 R CA 1.222 57.316 56.100 -0.010 0.000 0.963 197 R CB -0.321 29.960 30.300 -0.032 0.000 0.858 197 R HN 0.486 nan 8.270 nan 0.000 0.435 198 A N 0.809 123.645 122.820 0.025 0.000 1.898 198 A HA -0.206 4.110 4.320 -0.006 0.000 0.216 198 A C 2.076 179.689 177.584 0.049 0.000 1.181 198 A CA 1.540 53.595 52.037 0.030 0.000 0.620 198 A CB -0.459 18.559 19.000 0.030 0.000 0.819 198 A HN 0.252 nan 8.150 nan 0.000 0.442 199 R N -0.733 119.821 120.500 0.090 0.000 2.096 199 R HA -0.129 4.207 4.340 -0.006 0.000 0.240 199 R C 2.028 178.391 176.300 0.104 0.000 1.139 199 R CA 2.227 58.407 56.100 0.133 0.000 0.952 199 R CB -0.421 30.004 30.300 0.209 0.000 0.854 199 R HN 0.408 nan 8.270 nan 0.000 0.436 200 M N 0.279 119.941 119.600 0.104 0.000 2.229 200 M HA -0.087 4.389 4.480 -0.006 0.000 0.264 200 M C 1.768 178.088 176.300 0.034 0.000 1.063 200 M CA 1.602 56.950 55.300 0.079 0.000 1.114 200 M CB -0.618 32.041 32.600 0.098 0.000 1.387 200 M HN 0.282 nan 8.290 nan 0.000 0.420 201 E N 0.005 120.219 120.200 0.023 0.000 2.216 201 E HA -0.092 4.255 4.350 -0.006 0.000 0.192 201 E C 2.061 178.650 176.600 -0.018 0.000 0.988 201 E CA 1.244 57.645 56.400 0.002 0.000 0.834 201 E CB 0.091 29.792 29.700 0.002 0.000 0.772 201 E HN 0.537 nan 8.360 nan 0.000 0.479 202 S N -0.089 115.596 115.700 -0.025 0.000 2.383 202 S HA -0.072 4.394 4.470 -0.006 0.000 0.227 202 S C 1.923 176.461 174.600 -0.103 0.000 1.026 202 S CA 0.735 58.894 58.200 -0.068 0.000 0.981 202 S CB -0.577 62.570 63.200 -0.089 0.000 0.818 202 S HN 0.340 nan 8.310 nan 0.000 0.472 203 G N 2.049 110.796 108.800 -0.090 0.000 2.296 203 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.282 203 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.282 203 G C 0.667 175.467 174.900 -0.167 0.000 1.014 203 G CA 0.830 45.870 45.100 -0.101 0.000 0.812 203 G HN 0.880 nan 8.290 nan 0.000 0.508 204 Q N -1.773 117.850 119.800 -0.295 0.000 2.302 204 Q HA 0.212 4.549 4.340 -0.006 0.000 0.202 204 Q C 0.757 176.491 176.000 -0.443 0.000 0.936 204 Q CA 0.478 56.022 55.803 -0.432 0.000 0.886 204 Q CB 0.199 28.547 28.738 -0.649 0.000 0.986 204 Q HN 0.632 nan 8.270 nan 0.000 0.487 205 Y N 0.844 121.075 120.300 -0.115 0.000 2.528 205 Y HA 0.460 5.006 4.550 -0.006 0.000 0.335 205 Y C 0.039 175.745 175.900 -0.324 0.000 1.093 205 Y CA -1.613 56.369 58.100 -0.197 0.000 1.134 205 Y CB 1.161 39.524 38.460 -0.161 0.000 1.253 205 Y HN -0.197 nan 8.280 nan 0.000 0.478 206 R N 1.604 121.870 120.500 -0.390 0.000 2.449 206 R HA 0.241 4.577 4.340 -0.006 0.000 0.296 206 R C -0.459 175.290 176.300 -0.918 0.000 1.047 206 R CA -0.076 55.566 56.100 -0.763 0.000 1.018 206 R CB 0.338 29.894 30.300 -1.240 0.000 0.962 206 R HN 0.764 nan 8.270 nan 0.000 0.428 207 S N 2.032 117.412 115.700 -0.532 0.000 2.568 207 S HA 0.411 4.878 4.470 -0.006 0.000 0.293 207 S C -0.139 174.375 174.600 -0.143 0.000 1.089 207 S CA -0.929 57.112 58.200 -0.265 0.000 0.945 207 S CB 1.907 65.050 63.200 -0.095 0.000 1.077 207 S HN 0.459 nan 8.310 nan 0.000 0.485 208 L N 0.720 121.910 121.223 -0.055 0.000 2.685 208 L HA 0.584 4.920 4.340 -0.006 0.000 0.235 208 L C -0.166 176.536 176.870 -0.280 0.000 1.070 208 L CA 0.989 55.717 54.840 -0.185 0.000 0.888 208 L CB 0.242 42.020 42.059 -0.468 0.000 1.203 208 L HN 0.941 nan 8.230 nan 0.000 0.499 209 D N -3.068 117.121 120.400 -0.351 0.000 2.713 209 D HA 0.050 4.686 4.640 -0.006 0.000 0.306 209 D C 0.368 176.497 176.300 -0.285 0.000 1.299 209 D CA -0.205 53.556 54.000 -0.399 0.000 0.823 209 D CB 0.142 40.436 40.800 -0.843 0.000 1.353 209 D HN 0.001 nan 8.370 nan 0.000 0.447 210 W N 1.071 122.340 121.300 -0.051 0.000 2.350 210 W HA -0.069 4.587 4.660 -0.006 0.000 0.289 210 W C 1.321 177.915 176.519 0.125 0.000 1.215 210 W CA 0.833 58.219 57.345 0.069 0.000 1.236 210 W CB -0.971 28.575 29.460 0.142 0.000 1.130 210 W HN 0.527 nan 8.180 nan 0.000 0.541 211 W N -1.289 119.654 121.300 -0.595 0.000 3.077 211 W HA 0.284 4.940 4.660 -0.006 0.000 0.266 211 W C -0.190 176.230 176.519 -0.166 0.000 1.300 211 W CA -0.608 56.433 57.345 -0.507 0.000 1.586 211 W CB -1.498 27.309 29.460 -1.090 0.000 1.103 211 W HN -0.184 nan 8.180 nan 0.000 0.652 212 F N 2.562 122.081 119.950 -0.718 0.000 2.366 212 F HA 0.452 4.976 4.527 -0.006 0.000 0.357 212 F C -0.748 174.988 175.800 -0.107 0.000 1.107 212 F CA -0.357 57.357 58.000 -0.478 0.000 1.208 212 F CB 0.228 38.673 39.000 -0.926 0.000 1.464 212 F HN -0.308 nan 8.300 nan 0.000 0.501 213 C N 3.126 122.547 119.300 0.202 0.000 2.563 213 C HA 0.722 5.178 4.460 -0.006 0.000 0.314 213 C C -0.937 174.170 174.990 0.196 0.000 1.199 213 C CA -0.846 58.268 59.018 0.161 0.000 1.564 213 C CB 0.444 28.194 27.740 0.016 0.000 2.173 213 C HN 0.956 nan 8.230 nan 0.000 0.485 214 W N 2.271 123.558 121.300 -0.021 0.000 3.025 214 W HA 0.775 5.432 4.660 -0.006 0.000 0.343 214 W C -1.468 175.072 176.519 0.036 0.000 1.246 214 W CA -0.591 56.726 57.345 -0.046 0.000 1.178 214 W CB 0.642 30.131 29.460 0.047 0.000 1.463 214 W HN 0.665 nan 8.180 nan 0.000 0.578 215 D N -0.687 119.838 120.400 0.209 0.000 2.812 215 D HA 0.480 5.116 4.640 -0.006 0.000 0.318 215 D C -0.905 175.560 176.300 0.276 0.000 1.234 215 D CA -0.548 53.561 54.000 0.181 0.000 0.989 215 D CB 1.128 42.039 40.800 0.185 0.000 1.442 215 D HN 0.496 nan 8.370 nan 0.000 0.537 216 T N -2.249 112.428 114.554 0.206 0.000 3.331 216 T HA 0.493 4.840 4.350 -0.006 0.000 0.381 216 T C -2.003 172.782 174.700 0.141 0.000 1.656 216 T CA -0.999 61.218 62.100 0.194 0.000 1.453 216 T CB 0.776 69.752 68.868 0.181 0.000 1.066 216 T HN 0.257 nan 8.240 nan 0.000 0.655 217 P HA 0.351 nan 4.420 nan 0.000 0.252 217 P C 0.572 177.927 177.300 0.092 0.000 1.218 217 P CA -0.136 63.022 63.100 0.097 0.000 0.807 217 P CB 0.085 31.834 31.700 0.082 0.000 1.072 218 A N 1.098 123.992 122.820 0.123 0.000 2.425 218 A HA 0.436 4.752 4.320 -0.006 0.000 0.249 218 A C 0.804 178.456 177.584 0.112 0.000 1.084 218 A CA -0.120 51.998 52.037 0.136 0.000 0.781 218 A CB -0.084 19.064 19.000 0.246 0.000 1.019 218 A HN 0.306 nan 8.150 nan 0.000 0.490 219 S N 1.862 117.613 115.700 0.085 0.000 2.600 219 S HA 0.229 4.696 4.470 -0.006 0.000 0.265 219 S C 1.080 175.708 174.600 0.046 0.000 1.325 219 S CA -0.244 57.990 58.200 0.055 0.000 1.002 219 S CB 0.788 64.010 63.200 0.038 0.000 0.921 219 S HN 0.764 nan 8.310 nan 0.000 0.554 220 R N 0.306 120.819 120.500 0.021 0.000 2.189 220 R HA -0.104 4.232 4.340 -0.006 0.000 0.223 220 R C 0.712 176.999 176.300 -0.022 0.000 1.092 220 R CA 1.756 57.854 56.100 -0.004 0.000 0.989 220 R CB -0.527 29.767 30.300 -0.010 0.000 0.876 220 R HN 0.803 nan 8.270 nan 0.000 0.457 221 D N 0.019 120.412 120.400 -0.013 0.000 2.123 221 D HA -0.123 4.514 4.640 -0.006 0.000 0.200 221 D C 1.342 177.625 176.300 -0.029 0.000 0.976 221 D CA 1.068 55.051 54.000 -0.028 0.000 0.831 221 D CB -0.114 40.676 40.800 -0.017 0.000 0.974 221 D HN 0.140 nan 8.370 nan 0.000 0.469 222 D N 0.208 120.616 120.400 0.014 0.000 2.117 222 D HA -0.097 4.539 4.640 -0.006 0.000 0.197 222 D C 2.237 178.574 176.300 0.061 0.000 0.987 222 D CA 0.626 54.661 54.000 0.058 0.000 0.829 222 D CB -0.212 40.658 40.800 0.117 0.000 0.961 222 D HN 0.095 nan 8.370 nan 0.000 0.460 223 V N 1.085 121.011 119.914 0.021 0.000 2.307 223 V HA -0.185 3.932 4.120 -0.006 0.000 0.245 223 V C 2.238 178.196 176.094 -0.228 0.000 1.045 223 V CA 1.532 63.751 62.300 -0.134 0.000 1.024 223 V CB -0.454 31.294 31.823 -0.125 0.000 0.651 223 V HN 0.140 nan 8.190 nan 0.000 0.449 224 E N -0.302 119.798 120.200 -0.166 0.000 2.204 224 E HA -0.222 4.125 4.350 -0.006 0.000 0.194 224 E C 2.218 178.664 176.600 -0.257 0.000 0.989 224 E CA 0.929 57.216 56.400 -0.189 0.000 0.824 224 E CB -0.026 29.593 29.700 -0.134 0.000 0.756 224 E HN 0.665 nan 8.360 nan 0.000 0.477 225 E N 0.447 120.490 120.200 -0.262 0.000 2.077 225 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 225 E C 1.947 178.079 176.600 -0.781 0.000 0.989 225 E CA 0.981 57.122 56.400 -0.431 0.000 0.800 225 E CB 0.002 29.549 29.700 -0.255 0.000 0.746 225 E HN 0.233 nan 8.360 nan 0.000 0.452 226 A N 0.863 123.422 122.820 -0.436 0.000 1.929 226 A HA -0.089 4.228 4.320 -0.006 0.000 0.216 226 A C 2.107 179.513 177.584 -0.296 0.000 1.176 226 A CA 0.939 52.801 52.037 -0.291 0.000 0.628 226 A CB -0.274 18.660 19.000 -0.111 0.000 0.816 226 A HN 0.117 nan 8.150 nan 0.000 0.444 227 R N -0.687 119.619 120.500 -0.324 0.000 2.115 227 R HA -0.019 4.318 4.340 -0.006 0.000 0.230 227 R C 2.357 178.533 176.300 -0.208 0.000 1.111 227 R CA 1.085 57.041 56.100 -0.239 0.000 0.976 227 R CB -0.211 29.953 30.300 -0.225 0.000 0.870 227 R HN 0.479 nan 8.270 nan 0.000 0.445 228 R N -0.456 119.865 120.500 -0.297 0.000 2.096 228 R HA -0.157 4.180 4.340 -0.006 0.000 0.235 228 R C 1.979 178.197 176.300 -0.136 0.000 1.127 228 R CA 1.602 57.558 56.100 -0.240 0.000 0.968 228 R CB -0.281 29.839 30.300 -0.300 0.000 0.861 228 R HN 0.398 nan 8.270 nan 0.000 0.440 229 Y N 0.708 120.952 120.300 -0.093 0.000 2.114 229 Y HA -0.215 4.331 4.550 -0.006 0.000 0.284 229 Y C 2.370 178.220 175.900 -0.083 0.000 1.143 229 Y CA 0.603 58.644 58.100 -0.099 0.000 1.135 229 Y CB -0.280 38.115 38.460 -0.109 0.000 0.980 229 Y HN -0.025 nan 8.280 nan 0.000 0.499 230 L N -0.209 121.060 121.223 0.077 0.000 2.093 230 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 230 L C 2.654 179.519 176.870 -0.009 0.000 1.085 230 L CA 1.162 56.013 54.840 0.019 0.000 0.755 230 L CB -0.502 41.549 42.059 -0.012 0.000 0.904 230 L HN 0.171 nan 8.230 nan 0.000 0.435 231 R N 0.544 121.025 120.500 -0.031 0.000 2.073 231 R HA -0.214 4.123 4.340 -0.006 0.000 0.234 231 R C 2.525 178.814 176.300 -0.019 0.000 1.134 231 R CA 1.759 57.837 56.100 -0.036 0.000 0.952 231 R CB -0.185 30.081 30.300 -0.056 0.000 0.850 231 R HN 0.209 nan 8.270 nan 0.000 0.433 232 R N 0.084 120.579 120.500 -0.009 0.000 2.091 232 R HA -0.150 4.187 4.340 -0.006 0.000 0.238 232 R C 2.065 178.362 176.300 -0.003 0.000 1.136 232 R CA 1.718 57.818 56.100 -0.000 0.000 0.959 232 R CB -0.359 29.951 30.300 0.017 0.000 0.856 232 R HN 0.313 nan 8.270 nan 0.000 0.437 233 A N 0.488 123.306 122.820 -0.003 0.000 1.933 233 A HA -0.100 4.217 4.320 -0.006 0.000 0.218 233 A C 2.321 179.899 177.584 -0.009 0.000 1.175 233 A CA 1.745 53.776 52.037 -0.011 0.000 0.628 233 A CB -0.710 18.284 19.000 -0.009 0.000 0.814 233 A HN 0.568 nan 8.150 nan 0.000 0.444 234 A N -0.793 122.022 122.820 -0.008 0.000 1.970 234 A HA 0.097 4.414 4.320 -0.006 0.000 0.216 234 A C 0.821 178.400 177.584 -0.007 0.000 1.170 234 A CA 0.342 52.374 52.037 -0.008 0.000 0.645 234 A CB -0.110 18.882 19.000 -0.013 0.000 0.816 234 A HN 0.389 nan 8.150 nan 0.000 0.447 235 E N 0.887 121.082 120.200 -0.008 0.000 2.290 235 E HA 0.197 4.543 4.350 -0.006 0.000 0.277 235 E C -0.306 176.294 176.600 0.000 0.000 1.035 235 E CA -0.231 56.166 56.400 -0.005 0.000 0.873 235 E CB 1.000 30.695 29.700 -0.007 0.000 1.029 235 E HN 0.309 nan 8.360 nan 0.000 0.419 236 K N 4.983 125.385 120.400 0.004 0.000 2.412 236 K HA 0.101 4.418 4.320 -0.006 0.000 0.284 236 K C -2.113 174.494 176.600 0.013 0.000 1.046 236 K CA -1.048 55.245 56.287 0.010 0.000 0.999 236 K CB 0.194 32.702 32.500 0.012 0.000 0.941 236 K HN 0.158 nan 8.250 nan 0.000 0.474 237 P HA 0.079 nan 4.420 nan 0.000 0.271 237 P C -1.078 176.235 177.300 0.021 0.000 1.220 237 P CA -0.380 62.731 63.100 0.019 0.000 0.768 237 P CB 1.157 32.872 31.700 0.025 0.000 0.848 238 A N 3.826 126.654 122.820 0.014 0.000 2.454 238 A HA 0.289 4.605 4.320 -0.006 0.000 0.260 238 A C 0.426 178.017 177.584 0.011 0.000 1.106 238 A CA -0.135 51.908 52.037 0.012 0.000 0.780 238 A CB -0.402 18.601 19.000 0.005 0.000 1.044 238 A HN 0.699 nan 8.150 nan 0.000 0.498 239 K N 1.621 122.028 120.400 0.011 0.000 6.826 239 K HA -0.117 4.200 4.320 -0.006 0.000 0.788 239 K C -0.983 175.624 176.600 0.012 0.000 2.287 239 K CA 0.111 56.397 56.287 -0.001 0.000 1.704 239 K CB -0.979 31.513 32.500 -0.014 0.000 2.053 239 K HN 0.717 nan 8.250 nan 0.000 0.296 240 L N 4.886 126.122 121.223 0.021 0.000 2.469 240 L HA 0.239 4.576 4.340 -0.006 0.000 0.253 240 L C 1.854 178.736 176.870 0.019 0.000 1.143 240 L CA -0.779 54.104 54.840 0.073 0.000 0.804 240 L CB 0.365 42.562 42.059 0.230 0.000 1.214 240 L HN 0.619 nan 8.230 nan 0.000 0.476 241 L N -0.342 120.930 121.223 0.081 0.000 2.477 241 L HA -0.089 4.247 4.340 -0.006 0.000 0.220 241 L C 2.030 178.937 176.870 0.062 0.000 1.106 241 L CA 0.345 55.215 54.840 0.050 0.000 0.851 241 L CB -0.198 41.904 42.059 0.071 0.000 0.994 241 L HN 0.700 nan 8.230 nan 0.000 0.462 242 Y N 1.040 121.361 120.300 0.034 0.000 2.263 242 Y HA -0.177 4.370 4.550 -0.006 0.000 0.292 242 Y C 2.233 178.150 175.900 0.028 0.000 1.130 242 Y CA 1.285 59.409 58.100 0.041 0.000 1.179 242 Y CB -0.637 37.854 38.460 0.051 0.000 0.998 242 Y HN 0.287 nan 8.280 nan 0.000 0.532 243 E N 0.499 120.094 120.200 -1.010 0.000 2.208 243 E HA -0.134 4.212 4.350 -0.006 0.000 0.193 243 E C 1.697 178.096 176.600 -0.334 0.000 0.988 243 E CA 1.146 57.038 56.400 -0.846 0.000 0.828 243 E CB -0.418 28.779 29.700 -0.838 0.000 0.763 243 E HN 0.659 nan 8.360 nan 0.000 0.478 244 E N 1.350 121.417 120.200 -0.221 0.000 2.204 244 E HA -0.055 4.291 4.350 -0.006 0.000 0.195 244 E C 0.971 177.514 176.600 -0.094 0.000 0.990 244 E CA 0.478 56.805 56.400 -0.121 0.000 0.821 244 E CB -0.018 29.635 29.700 -0.079 0.000 0.750 244 E HN 0.350 nan 8.360 nan 0.000 0.477 245 A N 0.000 122.768 122.820 -0.086 0.000 2.254 245 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 245 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 245 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486