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 1lgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQPNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNGAT NVLTVSLTYP N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 2.759 122.984 120.200 0.042 0.000 2.249 2 E HA 0.587 4.937 4.350 -0.000 0.000 0.280 2 E C -0.533 176.077 176.600 0.016 0.000 1.016 2 E CA -0.458 55.973 56.400 0.052 0.000 0.830 2 E CB 1.784 31.521 29.700 0.063 0.000 1.081 2 E HN 0.597 nan 8.360 nan 0.000 0.395 3 T N 1.521 116.097 114.554 0.037 0.000 3.293 3 T HA 0.282 4.632 4.350 -0.000 0.000 0.320 3 T C -0.691 174.043 174.700 0.057 0.000 0.995 3 T CA -0.748 61.378 62.100 0.043 0.000 1.041 3 T CB 1.261 70.158 68.868 0.049 0.000 1.058 3 T HN 0.536 nan 8.240 nan 0.000 0.453 4 T N 0.404 114.998 114.554 0.066 0.000 2.841 4 T HA 0.861 5.211 4.350 -0.000 0.000 0.283 4 T C -0.694 174.103 174.700 0.161 0.000 1.000 4 T CA -0.685 61.469 62.100 0.089 0.000 0.977 4 T CB 1.503 70.393 68.868 0.035 0.000 0.979 4 T HN 0.379 nan 8.240 nan 0.000 0.446 5 S N 2.368 118.199 115.700 0.217 0.000 2.566 5 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 5 S C -1.376 173.445 174.600 0.368 0.000 1.157 5 S CA -0.960 57.400 58.200 0.267 0.000 0.938 5 S CB 0.991 64.278 63.200 0.145 0.000 1.087 5 S HN 0.972 nan 8.310 nan 0.000 0.474 6 F N -0.248 119.789 119.950 0.145 0.000 2.601 6 F HA 0.890 5.417 4.527 -0.001 0.000 0.309 6 F C -0.723 175.084 175.800 0.013 0.000 1.089 6 F CA -1.096 56.952 58.000 0.080 0.000 0.940 6 F CB 1.415 40.463 39.000 0.080 0.000 1.273 6 F HN 0.468 nan 8.300 nan 0.000 0.450 7 S N 3.693 119.256 115.700 -0.228 0.000 2.789 7 S HA 0.699 5.169 4.470 -0.000 0.000 0.286 7 S C -1.148 173.323 174.600 -0.216 0.000 1.153 7 S CA -0.515 57.501 58.200 -0.307 0.000 1.084 7 S CB 0.450 63.550 63.200 -0.166 0.000 1.036 7 S HN 0.746 nan 8.310 nan 0.000 0.484 8 I N 2.922 123.319 120.570 -0.288 0.000 2.359 8 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 8 I C 0.716 176.594 176.117 -0.399 0.000 0.987 8 I CA -0.421 60.666 61.300 -0.354 0.000 1.225 8 I CB 2.048 39.746 38.000 -0.503 0.000 1.366 8 I HN 0.692 nan 8.210 nan 0.000 0.466 9 T N 4.039 118.392 114.554 -0.335 0.000 3.056 9 T HA 0.166 4.515 4.350 -0.000 0.000 0.243 9 T C 0.368 174.945 174.700 -0.205 0.000 0.995 9 T CA 0.452 62.423 62.100 -0.216 0.000 1.091 9 T CB 0.292 69.091 68.868 -0.114 0.000 0.990 9 T HN 0.418 nan 8.240 nan 0.000 0.464 10 K N 1.755 122.018 120.400 -0.227 0.000 2.626 10 K HA 0.341 4.660 4.320 -0.000 0.000 0.223 10 K C -1.454 175.102 176.600 -0.074 0.000 0.992 10 K CA -0.444 55.795 56.287 -0.079 0.000 1.024 10 K CB 0.791 33.282 32.500 -0.015 0.000 1.225 10 K HN 0.102 nan 8.250 nan 0.000 0.498 11 F N 2.069 122.050 119.950 0.051 0.000 2.526 11 F HA -0.001 4.526 4.527 -0.001 0.000 0.327 11 F C 1.601 177.441 175.800 0.066 0.000 1.271 11 F CA 0.075 58.121 58.000 0.077 0.000 0.992 11 F CB -0.541 38.522 39.000 0.104 0.000 1.284 11 F HN 0.534 nan 8.300 nan 0.000 0.635 12 G N 4.004 112.900 108.800 0.160 0.000 2.614 12 G HA2 0.101 4.061 3.960 -0.000 0.000 0.239 12 G HA3 0.101 4.061 3.960 -0.000 0.000 0.239 12 G C -1.187 173.787 174.900 0.123 0.000 1.240 12 G CA -1.031 44.138 45.100 0.115 0.000 0.842 12 G HN 0.388 nan 8.290 nan 0.000 0.584 13 P HA -0.133 nan 4.420 nan 0.000 0.221 13 P C 0.622 177.952 177.300 0.050 0.000 1.145 13 P CA 1.413 64.547 63.100 0.057 0.000 0.795 13 P CB 0.454 32.181 31.700 0.045 0.000 0.775 14 D N -0.970 119.473 120.400 0.071 0.000 2.269 14 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 14 D C 0.592 176.975 176.300 0.138 0.000 0.962 14 D CA 0.391 54.438 54.000 0.079 0.000 0.884 14 D CB -0.621 40.218 40.800 0.066 0.000 1.023 14 D HN -0.259 nan 8.370 nan 0.000 0.484 15 Q N -0.036 119.866 119.800 0.170 0.000 2.374 15 Q HA -0.167 4.173 4.340 -0.000 0.000 0.363 15 Q C -2.041 174.117 176.000 0.264 0.000 1.274 15 Q CA 0.276 56.229 55.803 0.250 0.000 1.135 15 Q CB -0.480 28.513 28.738 0.427 0.000 1.271 15 Q HN 0.269 nan 8.270 nan 0.000 0.304 16 P HA -0.092 nan 4.420 nan 0.000 0.218 16 P C 0.211 177.551 177.300 0.066 0.000 1.152 16 P CA 1.340 64.505 63.100 0.109 0.000 0.826 16 P CB -0.024 31.721 31.700 0.076 0.000 0.790 17 N N -0.053 118.662 118.700 0.025 0.000 2.581 17 N HA 0.046 4.786 4.740 -0.000 0.000 0.230 17 N C -0.267 175.172 175.510 -0.117 0.000 1.310 17 N CA 0.220 53.253 53.050 -0.029 0.000 0.886 17 N CB -0.314 38.114 38.487 -0.098 0.000 1.205 17 N HN 0.137 nan 8.380 nan 0.000 0.488 18 L N -0.133 121.038 121.223 -0.086 0.000 2.630 18 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 18 L C -1.098 175.625 176.870 -0.245 0.000 1.072 18 L CA -0.737 53.968 54.840 -0.225 0.000 0.885 18 L CB 2.308 44.101 42.059 -0.444 0.000 1.502 18 L HN 0.013 nan 8.230 nan 0.000 0.406 19 I N 0.510 120.869 120.570 -0.352 0.000 2.533 19 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 19 I C -1.499 174.404 176.117 -0.357 0.000 1.056 19 I CA -0.310 60.866 61.300 -0.208 0.000 1.057 19 I CB 1.855 39.812 38.000 -0.072 0.000 1.240 19 I HN 0.243 nan 8.210 nan 0.000 0.423 20 F N 4.686 124.671 119.950 0.059 0.000 2.444 20 F HA 0.481 5.007 4.527 -0.000 0.000 0.342 20 F C 0.063 175.897 175.800 0.057 0.000 1.121 20 F CA -0.509 57.529 58.000 0.064 0.000 0.997 20 F CB 1.685 40.734 39.000 0.083 0.000 1.130 20 F HN 0.359 nan 8.300 nan 0.000 0.454 21 Q N 2.095 122.015 119.800 0.200 0.000 2.389 21 Q HA 0.772 5.112 4.340 -0.000 0.000 0.277 21 Q C 0.038 176.107 176.000 0.115 0.000 1.082 21 Q CA -0.722 55.158 55.803 0.129 0.000 0.810 21 Q CB 2.713 31.494 28.738 0.072 0.000 1.374 21 Q HN 0.867 nan 8.270 nan 0.000 0.422 22 G N 2.543 111.395 108.800 0.087 0.000 2.728 22 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.269 22 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.269 22 G C -0.161 174.794 174.900 0.091 0.000 1.334 22 G CA 0.499 45.642 45.100 0.072 0.000 0.974 22 G HN 0.720 nan 8.290 nan 0.000 0.550 23 D N 1.443 121.912 120.400 0.116 0.000 2.589 23 D HA 0.348 4.987 4.640 -0.000 0.000 0.262 23 D C 1.645 178.094 176.300 0.248 0.000 1.410 23 D CA 0.888 54.975 54.000 0.144 0.000 1.044 23 D CB -1.001 39.887 40.800 0.147 0.000 1.016 23 D HN 1.571 nan 8.370 nan 0.000 0.349 24 G N 1.349 110.321 108.800 0.288 0.000 2.946 24 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.333 24 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.333 24 G C -0.729 174.355 174.900 0.306 0.000 0.155 24 G CA 1.208 46.480 45.100 0.286 0.000 1.247 24 G HN 0.421 nan 8.290 nan 0.000 0.506 25 Y N -1.681 118.517 120.300 -0.170 0.000 2.788 25 Y HA 0.781 5.331 4.550 -0.000 0.000 0.335 25 Y C 0.286 175.941 175.900 -0.409 0.000 1.287 25 Y CA -1.112 56.613 58.100 -0.625 0.000 1.068 25 Y CB 0.040 38.267 38.460 -0.388 0.000 1.340 25 Y HN 0.921 nan 8.280 nan 0.000 0.449 26 T N -1.494 112.821 114.554 -0.399 0.000 2.847 26 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 26 T C -0.094 174.552 174.700 -0.090 0.000 0.984 26 T CA 0.367 62.376 62.100 -0.152 0.000 0.988 26 T CB 1.993 70.880 68.868 0.032 0.000 1.040 26 T HN 1.056 nan 8.240 nan 0.000 0.528 27 T N -1.302 113.229 114.554 -0.038 0.000 2.611 27 T HA 0.284 4.634 4.350 -0.000 0.000 0.269 27 T C -1.054 173.669 174.700 0.038 0.000 1.032 27 T CA -0.770 61.335 62.100 0.007 0.000 1.178 27 T CB 0.488 69.319 68.868 -0.062 0.000 1.651 27 T HN 0.714 nan 8.240 nan 0.000 0.456 28 K N 2.298 122.719 120.400 0.033 0.000 1.916 28 K HA -0.057 4.262 4.320 -0.000 0.000 0.229 28 K C -0.185 176.452 176.600 0.061 0.000 1.141 28 K CA 0.847 57.159 56.287 0.042 0.000 1.235 28 K CB -1.004 31.514 32.500 0.030 0.000 1.022 28 K HN 0.649 nan 8.250 nan 0.000 0.309 29 E N 0.647 120.898 120.200 0.085 0.000 2.805 29 E HA -0.284 4.065 4.350 -0.000 0.000 0.266 29 E C -0.625 176.104 176.600 0.215 0.000 1.092 29 E CA 0.947 57.423 56.400 0.127 0.000 0.781 29 E CB -0.863 28.891 29.700 0.090 0.000 1.379 29 E HN 0.624 nan 8.360 nan 0.000 0.433 30 R N -0.279 120.322 120.500 0.169 0.000 2.698 30 R HA 0.556 4.896 4.340 -0.000 0.000 0.275 30 R C -0.476 175.752 176.300 -0.120 0.000 1.001 30 R CA -0.811 55.355 56.100 0.109 0.000 0.896 30 R CB 1.799 32.114 30.300 0.025 0.000 1.218 30 R HN 0.019 nan 8.270 nan 0.000 0.462 31 L N 2.183 123.089 121.223 -0.529 0.000 2.305 31 L HA 0.454 4.793 4.340 -0.000 0.000 0.281 31 L C -0.535 176.142 176.870 -0.320 0.000 1.085 31 L CA -0.038 54.500 54.840 -0.502 0.000 0.813 31 L CB 1.163 42.676 42.059 -0.910 0.000 1.157 31 L HN 0.771 nan 8.230 nan 0.000 0.436 32 T N 2.276 116.627 114.554 -0.338 0.000 2.829 32 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 32 T C 0.782 175.366 174.700 -0.193 0.000 0.999 32 T CA -0.845 61.061 62.100 -0.323 0.000 0.983 32 T CB 1.872 70.393 68.868 -0.579 0.000 0.968 32 T HN 0.546 nan 8.240 nan 0.000 0.446 33 L N 1.690 122.893 121.223 -0.033 0.000 2.347 33 L HA 0.287 4.627 4.340 -0.000 0.000 0.196 33 L C 1.187 178.104 176.870 0.078 0.000 1.072 33 L CA 0.178 55.048 54.840 0.051 0.000 0.817 33 L CB 0.019 42.127 42.059 0.082 0.000 1.029 33 L HN 0.892 nan 8.230 nan 0.000 0.478 34 T N -2.161 112.443 114.554 0.083 0.000 2.881 34 T HA 0.332 4.681 4.350 -0.000 0.000 0.290 34 T C -0.628 174.125 174.700 0.088 0.000 1.000 34 T CA -0.735 61.424 62.100 0.097 0.000 0.978 34 T CB 2.247 71.172 68.868 0.096 0.000 0.997 34 T HN -0.098 nan 8.240 nan 0.000 0.443 35 K N 2.624 123.091 120.400 0.112 0.000 2.250 35 K HA 0.501 4.821 4.320 -0.000 0.000 0.285 35 K C 1.048 177.692 176.600 0.073 0.000 1.097 35 K CA -0.543 55.807 56.287 0.104 0.000 0.913 35 K CB 0.138 32.733 32.500 0.157 0.000 1.179 35 K HN 0.926 nan 8.250 nan 0.000 0.462 36 A N 3.451 126.306 122.820 0.058 0.000 2.557 36 A HA -0.127 4.192 4.320 -0.000 0.000 0.245 36 A C 0.454 178.058 177.584 0.034 0.000 1.669 36 A CA 0.991 53.054 52.037 0.043 0.000 1.487 36 A CB -1.629 17.392 19.000 0.034 0.000 0.838 36 A HN 0.487 nan 8.150 nan 0.000 0.523 37 V N -2.881 117.054 119.914 0.035 0.000 3.240 37 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 37 V C 0.191 176.293 176.094 0.013 0.000 1.227 37 V CA -1.649 60.666 62.300 0.024 0.000 1.047 37 V CB 1.204 33.045 31.823 0.029 0.000 1.203 37 V HN 0.381 nan 8.190 nan 0.000 0.471 38 R N 0.977 121.481 120.500 0.008 0.000 2.265 38 R HA 0.499 4.839 4.340 -0.000 0.000 0.319 38 R C -0.084 176.220 176.300 0.006 0.000 1.006 38 R CA 0.014 56.112 56.100 -0.002 0.000 0.880 38 R CB 0.227 30.523 30.300 -0.005 0.000 1.077 38 R HN 0.914 nan 8.270 nan 0.000 0.454 39 N N 1.013 119.715 118.700 0.003 0.000 2.681 39 N HA -0.206 4.533 4.740 -0.000 0.000 0.259 39 N C -1.116 174.409 175.510 0.025 0.000 1.066 39 N CA 0.745 53.803 53.050 0.014 0.000 0.717 39 N CB -0.303 38.193 38.487 0.015 0.000 0.885 39 N HN 0.515 nan 8.380 nan 0.000 0.547 40 T N 0.293 114.867 114.554 0.033 0.000 2.909 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 40 T C -0.420 174.310 174.700 0.049 0.000 1.073 40 T CA -0.450 61.676 62.100 0.043 0.000 0.999 40 T CB 2.031 70.929 68.868 0.050 0.000 1.098 40 T HN -0.011 nan 8.240 nan 0.000 0.477 41 V N 2.683 122.627 119.914 0.050 0.000 2.483 41 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 41 V C 0.634 176.764 176.094 0.060 0.000 1.035 41 V CA -0.453 61.874 62.300 0.046 0.000 0.896 41 V CB 1.632 33.474 31.823 0.032 0.000 0.986 41 V HN 1.026 nan 8.190 nan 0.000 0.447 42 G N 4.828 113.662 108.800 0.057 0.000 2.707 42 G HA2 0.790 4.750 3.960 -0.000 0.000 0.299 42 G HA3 0.790 4.750 3.960 -0.000 0.000 0.299 42 G C -1.047 173.887 174.900 0.058 0.000 1.442 42 G CA -0.811 44.335 45.100 0.077 0.000 1.009 42 G HN 0.793 nan 8.290 nan 0.000 0.515 43 R N 0.567 121.119 120.500 0.086 0.000 2.594 43 R HA 0.780 5.119 4.340 -0.000 0.000 0.265 43 R C -1.359 174.996 176.300 0.093 0.000 1.070 43 R CA -1.076 55.077 56.100 0.088 0.000 0.909 43 R CB 1.653 32.012 30.300 0.099 0.000 1.243 43 R HN 0.951 nan 8.270 nan 0.000 0.455 44 A N 3.023 125.861 122.820 0.029 0.000 2.398 44 A HA 0.720 5.040 4.320 -0.000 0.000 0.301 44 A C -1.344 176.169 177.584 -0.118 0.000 1.041 44 A CA -0.917 51.048 52.037 -0.121 0.000 0.711 44 A CB 1.335 20.182 19.000 -0.255 0.000 1.240 44 A HN 0.616 nan 8.150 nan 0.000 0.420 45 L N 0.442 121.587 121.223 -0.130 0.000 2.482 45 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 45 L C -0.388 176.434 176.870 -0.080 0.000 0.967 45 L CA -0.888 53.894 54.840 -0.098 0.000 0.851 45 L CB 0.649 42.700 42.059 -0.014 0.000 1.242 45 L HN 0.602 nan 8.230 nan 0.000 0.404 46 Y N 2.192 122.331 120.300 -0.270 0.000 3.142 46 Y HA -0.144 4.406 4.550 -0.000 0.000 0.347 46 Y C 1.751 177.495 175.900 -0.259 0.000 1.269 46 Y CA 0.623 58.517 58.100 -0.345 0.000 1.560 46 Y CB 0.925 39.042 38.460 -0.570 0.000 1.220 46 Y HN 1.026 nan 8.280 nan 0.000 0.626 47 S N 1.440 117.297 115.700 0.262 0.000 2.383 47 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 47 S C 0.807 175.294 174.600 -0.188 0.000 1.026 47 S CA 0.857 59.055 58.200 -0.003 0.000 0.981 47 S CB -0.385 62.844 63.200 0.048 0.000 0.818 47 S HN 0.478 nan 8.310 nan 0.000 0.472 48 S N 4.249 119.677 115.700 -0.453 0.000 2.489 48 S HA 0.460 4.929 4.470 -0.000 0.000 0.277 48 S C -2.202 172.148 174.600 -0.416 0.000 1.230 48 S CA -1.076 56.877 58.200 -0.412 0.000 1.053 48 S CB 0.858 63.804 63.200 -0.424 0.000 0.955 48 S HN 0.463 nan 8.310 nan 0.000 0.488 49 P HA 0.324 nan 4.420 nan 0.000 0.275 49 P C -0.629 176.563 177.300 -0.179 0.000 1.227 49 P CA -0.485 62.493 63.100 -0.203 0.000 0.781 49 P CB 0.447 32.063 31.700 -0.141 0.000 0.906 50 I N 0.023 120.495 120.570 -0.162 0.000 2.525 50 I HA 0.547 4.717 4.170 -0.000 0.000 0.301 50 I C -0.026 176.077 176.117 -0.023 0.000 0.992 50 I CA -1.282 59.959 61.300 -0.097 0.000 1.162 50 I CB 1.592 39.515 38.000 -0.129 0.000 1.332 50 I HN 0.410 nan 8.210 nan 0.000 0.458 51 H N 4.494 123.502 119.070 -0.104 0.000 2.519 51 H HA 0.485 5.041 4.556 -0.001 0.000 0.316 51 H C -0.203 175.102 175.328 -0.038 0.000 1.065 51 H CA -0.989 54.993 56.048 -0.109 0.000 1.264 51 H CB 1.406 31.090 29.762 -0.130 0.000 1.413 51 H HN 0.517 nan 8.280 nan 0.000 0.465 52 I N 1.958 122.524 120.570 -0.007 0.000 2.188 52 I HA -0.081 4.089 4.170 -0.000 0.000 0.237 52 I C 1.000 177.253 176.117 0.226 0.000 1.073 52 I CA 0.717 62.080 61.300 0.104 0.000 1.359 52 I CB -0.633 37.506 38.000 0.232 0.000 1.083 52 I HN 0.705 nan 8.210 nan 0.000 0.412 53 W N 0.837 122.158 121.300 0.035 0.000 2.615 53 W HA 0.542 5.202 4.660 -0.000 0.000 0.423 53 W C -0.707 175.892 176.519 0.133 0.000 1.666 53 W CA -0.901 56.483 57.345 0.066 0.000 1.717 53 W CB -0.327 29.169 29.460 0.060 0.000 1.696 53 W HN -0.081 nan 8.180 nan 0.000 0.701 54 D N -0.350 120.285 120.400 0.392 0.000 2.620 54 D HA 0.211 4.851 4.640 -0.000 0.000 0.252 54 D C 0.927 177.372 176.300 0.242 0.000 1.207 54 D CA -0.328 53.808 54.000 0.226 0.000 0.884 54 D CB 1.989 42.906 40.800 0.195 0.000 1.262 54 D HN 0.302 nan 8.370 nan 0.000 0.552 55 S N 3.434 119.203 115.700 0.114 0.000 2.387 55 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 55 S C 1.698 176.364 174.600 0.110 0.000 1.026 55 S CA 0.518 58.806 58.200 0.147 0.000 0.972 55 S CB -0.036 63.175 63.200 0.018 0.000 0.814 55 S HN 0.493 nan 8.310 nan 0.000 0.477 56 K N 1.954 122.393 120.400 0.065 0.000 2.360 56 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 56 K C 0.138 176.779 176.600 0.069 0.000 1.046 56 K CA 1.572 57.889 56.287 0.051 0.000 0.940 56 K CB -0.168 32.351 32.500 0.030 0.000 0.748 56 K HN 0.687 nan 8.250 nan 0.000 0.465 57 T N -4.397 110.216 114.554 0.099 0.000 4.143 57 T HA 0.172 4.522 4.350 -0.000 0.000 0.306 57 T C 0.430 175.202 174.700 0.120 0.000 0.925 57 T CA -0.154 62.002 62.100 0.094 0.000 1.014 57 T CB 0.425 69.340 68.868 0.079 0.000 1.115 57 T HN 0.163 nan 8.240 nan 0.000 0.464 58 G N 2.199 111.094 108.800 0.159 0.000 2.477 58 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.310 58 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.310 58 G C -0.089 174.898 174.900 0.146 0.000 0.876 58 G CA 0.394 45.599 45.100 0.174 0.000 0.929 58 G HN 0.785 nan 8.290 nan 0.000 0.507 59 N N -0.620 118.189 118.700 0.181 0.000 2.426 59 N HA 0.450 5.190 4.740 -0.000 0.000 0.275 59 N C 0.511 176.146 175.510 0.210 0.000 1.019 59 N CA -0.534 52.606 53.050 0.151 0.000 0.941 59 N CB 1.772 40.333 38.487 0.123 0.000 1.123 59 N HN 0.193 nan 8.380 nan 0.000 0.486 60 V N 0.174 120.191 119.914 0.170 0.000 3.134 60 V HA 0.779 4.899 4.120 -0.000 0.000 0.313 60 V C 0.494 176.726 176.094 0.230 0.000 1.069 60 V CA -0.916 61.518 62.300 0.223 0.000 1.048 60 V CB 1.151 33.096 31.823 0.203 0.000 1.119 60 V HN 0.610 nan 8.190 nan 0.000 0.461 61 A N 1.433 124.427 122.820 0.290 0.000 2.294 61 A HA 0.711 5.030 4.320 -0.000 0.000 0.330 61 A C -0.165 177.638 177.584 0.364 0.000 1.133 61 A CA -0.825 51.373 52.037 0.267 0.000 0.836 61 A CB 0.473 19.603 19.000 0.216 0.000 1.190 61 A HN 0.870 nan 8.150 nan 0.000 0.492 62 N N 0.200 119.052 118.700 0.252 0.000 2.430 62 N HA 0.722 5.462 4.740 -0.000 0.000 0.292 62 N C -1.220 174.467 175.510 0.296 0.000 1.051 62 N CA 0.044 53.206 53.050 0.187 0.000 0.917 62 N CB 1.327 39.863 38.487 0.082 0.000 1.164 62 N HN 0.577 nan 8.380 nan 0.000 0.484 63 F N -0.594 119.468 119.950 0.187 0.000 2.650 63 F HA 0.637 5.164 4.527 -0.001 0.000 0.310 63 F C -1.479 174.424 175.800 0.171 0.000 1.112 63 F CA -1.088 57.011 58.000 0.165 0.000 0.986 63 F CB 0.592 39.691 39.000 0.165 0.000 1.285 63 F HN 0.146 nan 8.300 nan 0.000 0.440 64 V N 2.066 122.202 119.914 0.371 0.000 2.823 64 V HA 0.872 4.991 4.120 -0.000 0.000 0.312 64 V C -1.338 174.949 176.094 0.321 0.000 1.072 64 V CA -0.035 62.415 62.300 0.250 0.000 0.937 64 V CB 2.180 34.071 31.823 0.113 0.000 1.013 64 V HN 1.205 nan 8.190 nan 0.000 0.430 65 T N 3.828 118.551 114.554 0.281 0.000 2.952 65 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 65 T C -1.365 173.403 174.700 0.113 0.000 1.064 65 T CA -0.146 62.099 62.100 0.243 0.000 1.008 65 T CB 1.431 70.516 68.868 0.361 0.000 1.078 65 T HN 1.074 nan 8.240 nan 0.000 0.459 66 S N 3.855 119.609 115.700 0.090 0.000 2.571 66 S HA 0.899 5.368 4.470 -0.000 0.000 0.284 66 S C -1.512 173.155 174.600 0.112 0.000 1.128 66 S CA -0.683 57.499 58.200 -0.030 0.000 0.970 66 S CB 0.379 63.557 63.200 -0.036 0.000 1.039 66 S HN 0.680 nan 8.310 nan 0.000 0.485 67 F N 0.271 120.190 119.950 -0.052 0.000 2.672 67 F HA 0.591 5.117 4.527 -0.001 0.000 0.311 67 F C -0.583 175.237 175.800 0.034 0.000 1.113 67 F CA -0.905 57.089 58.000 -0.009 0.000 0.996 67 F CB 1.020 40.014 39.000 -0.010 0.000 1.286 67 F HN 0.369 nan 8.300 nan 0.000 0.441 68 T N 1.698 116.399 114.554 0.245 0.000 2.929 68 T HA 0.578 4.927 4.350 -0.000 0.000 0.331 68 T C -0.607 174.225 174.700 0.221 0.000 1.120 68 T CA -0.423 61.767 62.100 0.150 0.000 0.973 68 T CB -0.073 68.838 68.868 0.072 0.000 1.036 68 T HN 0.673 nan 8.240 nan 0.000 0.502 69 F N 2.208 122.138 119.950 -0.034 0.000 2.461 69 F HA 0.880 5.407 4.527 -0.000 0.000 0.332 69 F C -0.715 174.992 175.800 -0.154 0.000 1.073 69 F CA -2.072 55.850 58.000 -0.131 0.000 1.017 69 F CB 0.772 39.518 39.000 -0.424 0.000 1.301 69 F HN 0.436 nan 8.300 nan 0.000 0.492 70 V N -0.287 119.283 119.914 -0.572 0.000 2.891 70 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 70 V C -1.197 174.715 176.094 -0.303 0.000 1.171 70 V CA -1.048 60.937 62.300 -0.524 0.000 0.943 70 V CB 1.327 33.016 31.823 -0.223 0.000 1.037 70 V HN 0.901 nan 8.190 nan 0.000 0.427 71 I N 4.893 125.309 120.570 -0.258 0.000 2.464 71 I HA 0.416 4.586 4.170 -0.000 0.000 0.277 71 I C -0.895 175.196 176.117 -0.044 0.000 1.040 71 I CA -0.227 61.051 61.300 -0.037 0.000 1.153 71 I CB 1.319 39.372 38.000 0.087 0.000 1.274 71 I HN 0.870 nan 8.210 nan 0.000 0.469 72 D N 6.275 126.657 120.400 -0.030 0.000 2.349 72 D HA 0.567 5.207 4.640 -0.000 0.000 0.232 72 D C -0.659 175.638 176.300 -0.005 0.000 1.071 72 D CA -0.406 53.573 54.000 -0.035 0.000 0.832 72 D CB 2.551 43.325 40.800 -0.043 0.000 1.086 72 D HN 0.381 nan 8.370 nan 0.000 0.504 73 A N 3.660 126.477 122.820 -0.005 0.000 2.325 73 A HA 0.566 4.886 4.320 -0.000 0.000 0.333 73 A C -1.745 175.842 177.584 0.004 0.000 1.155 73 A CA -1.435 50.608 52.037 0.010 0.000 0.814 73 A CB 1.310 20.321 19.000 0.019 0.000 1.206 73 A HN 0.380 nan 8.150 nan 0.000 0.482 74 P HA -0.071 nan 4.420 nan 0.000 0.217 74 P C 0.042 177.350 177.300 0.014 0.000 1.150 74 P CA 1.305 64.411 63.100 0.009 0.000 0.832 74 P CB 0.232 31.939 31.700 0.013 0.000 0.787 75 N N -1.510 117.205 118.700 0.026 0.000 2.399 75 N HA 0.124 4.864 4.740 -0.000 0.000 0.280 75 N C 0.013 175.558 175.510 0.057 0.000 1.008 75 N CA -0.277 52.800 53.050 0.045 0.000 0.894 75 N CB 0.832 39.360 38.487 0.068 0.000 1.273 75 N HN -0.369 nan 8.380 nan 0.000 0.486 76 S N 3.103 118.836 115.700 0.055 0.000 2.803 76 S HA -0.020 4.449 4.470 -0.000 0.000 0.226 76 S C 0.179 174.849 174.600 0.116 0.000 0.962 76 S CA 0.306 58.535 58.200 0.049 0.000 0.968 76 S CB -0.491 62.719 63.200 0.017 0.000 0.786 76 S HN 0.650 nan 8.310 nan 0.000 0.527 77 Y N 0.517 120.819 120.300 0.003 0.000 2.728 77 Y HA 0.480 5.030 4.550 -0.000 0.000 0.256 77 Y C 0.146 176.070 175.900 0.041 0.000 1.112 77 Y CA -0.430 57.681 58.100 0.019 0.000 1.240 77 Y CB 0.612 39.079 38.460 0.010 0.000 1.337 77 Y HN 0.237 nan 8.280 nan 0.000 0.559 78 N N 1.457 120.197 118.700 0.066 0.000 2.620 78 N HA 0.193 4.932 4.740 -0.000 0.000 0.277 78 N C -0.950 174.564 175.510 0.007 0.000 1.726 78 N CA 0.198 53.267 53.050 0.031 0.000 0.840 78 N CB 1.318 39.857 38.487 0.086 0.000 1.379 78 N HN 0.036 nan 8.380 nan 0.000 0.506 79 V N -0.521 119.407 119.914 0.024 0.000 3.264 79 V HA 0.942 5.062 4.120 -0.000 0.000 0.304 79 V C 0.628 176.726 176.094 0.007 0.000 1.086 79 V CA -0.649 61.674 62.300 0.039 0.000 1.090 79 V CB 1.249 33.120 31.823 0.079 0.000 1.112 79 V HN 0.359 nan 8.190 nan 0.000 0.472 80 A N 0.357 123.189 122.820 0.020 0.000 2.602 80 A HA 0.433 4.752 4.320 -0.000 0.000 0.301 80 A C -0.140 177.467 177.584 0.039 0.000 0.972 80 A CA 0.196 52.214 52.037 -0.031 0.000 0.704 80 A CB 0.917 19.714 19.000 -0.339 0.000 1.264 80 A HN 0.829 nan 8.150 nan 0.000 0.410 81 D N 0.207 120.660 120.400 0.090 0.000 2.716 81 D HA 0.415 5.054 4.640 -0.000 0.000 0.273 81 D C 0.670 177.113 176.300 0.239 0.000 1.024 81 D CA 1.549 55.630 54.000 0.135 0.000 0.944 81 D CB 1.313 42.171 40.800 0.096 0.000 1.186 81 D HN 1.431 nan 8.370 nan 0.000 0.485 82 G N -0.097 108.844 108.800 0.235 0.000 2.489 82 G HA2 0.394 4.353 3.960 -0.000 0.000 0.291 82 G HA3 0.394 4.353 3.960 -0.000 0.000 0.291 82 G C -2.219 172.882 174.900 0.336 0.000 1.487 82 G CA -0.729 44.550 45.100 0.298 0.000 0.795 82 G HN 0.053 nan 8.290 nan 0.000 0.513 83 F N 0.811 120.904 119.950 0.239 0.000 2.529 83 F HA 0.813 5.339 4.527 -0.001 0.000 0.320 83 F C -0.381 175.550 175.800 0.219 0.000 1.118 83 F CA -0.297 57.838 58.000 0.226 0.000 0.915 83 F CB 2.632 41.798 39.000 0.277 0.000 1.161 83 F HN 0.533 nan 8.300 nan 0.000 0.445 84 T N 6.282 120.730 114.554 -0.177 0.000 2.956 84 T HA 0.329 4.679 4.350 -0.000 0.000 0.312 84 T C -1.944 172.735 174.700 -0.035 0.000 1.151 84 T CA -0.390 61.687 62.100 -0.039 0.000 1.024 84 T CB 1.294 70.106 68.868 -0.094 0.000 1.140 84 T HN 0.385 nan 8.240 nan 0.000 0.473 85 F N 5.829 125.731 119.950 -0.080 0.000 2.385 85 F HA 0.686 5.213 4.527 -0.000 0.000 0.360 85 F C -1.044 174.701 175.800 -0.090 0.000 1.122 85 F CA -2.203 55.725 58.000 -0.120 0.000 1.090 85 F CB -0.055 38.999 39.000 0.090 0.000 1.150 85 F HN 0.499 nan 8.300 nan 0.000 0.472 86 F N 6.054 125.802 119.950 -0.337 0.000 2.556 86 F HA 0.837 5.363 4.527 -0.001 0.000 0.327 86 F C -1.419 174.072 175.800 -0.515 0.000 1.059 86 F CA -1.759 56.007 58.000 -0.390 0.000 0.953 86 F CB 1.136 39.977 39.000 -0.266 0.000 1.227 86 F HN 0.186 nan 8.300 nan 0.000 0.478 87 I N 2.250 122.722 120.570 -0.163 0.000 2.466 87 I HA 0.813 4.982 4.170 -0.000 0.000 0.289 87 I C -0.581 175.564 176.117 0.047 0.000 1.026 87 I CA -0.946 60.229 61.300 -0.209 0.000 1.078 87 I CB 1.239 39.056 38.000 -0.305 0.000 1.249 87 I HN 1.028 nan 8.210 nan 0.000 0.429 88 A N 7.168 130.040 122.820 0.086 0.000 2.599 88 A HA 0.856 5.175 4.320 -0.000 0.000 0.290 88 A C -2.850 174.748 177.584 0.023 0.000 1.101 88 A CA -1.124 50.958 52.037 0.075 0.000 0.674 88 A CB 1.255 20.312 19.000 0.096 0.000 1.277 88 A HN 0.540 nan 8.150 nan 0.000 0.419 89 P HA 0.092 nan 4.420 nan 0.000 0.261 89 P C 1.295 178.580 177.300 -0.026 0.000 1.183 89 P CA 0.197 63.283 63.100 -0.022 0.000 0.761 89 P CB 0.470 32.155 31.700 -0.025 0.000 0.785 90 V N 2.944 122.832 119.914 -0.044 0.000 2.243 90 V HA -0.293 3.827 4.120 -0.000 0.000 0.258 90 V C 1.591 177.664 176.094 -0.035 0.000 1.073 90 V CA 2.384 64.654 62.300 -0.050 0.000 1.069 90 V CB -0.913 30.869 31.823 -0.068 0.000 0.681 90 V HN 0.718 nan 8.190 nan 0.000 0.457 91 D N 0.519 120.897 120.400 -0.037 0.000 2.745 91 D HA 0.010 4.650 4.640 -0.000 0.000 0.229 91 D C 0.200 176.481 176.300 -0.032 0.000 1.088 91 D CA 0.225 54.205 54.000 -0.032 0.000 1.054 91 D CB -0.175 40.604 40.800 -0.035 0.000 1.132 91 D HN 0.442 nan 8.370 nan 0.000 0.464 92 T N 0.987 115.526 114.554 -0.025 0.000 2.902 92 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 92 T C -0.528 174.141 174.700 -0.053 0.000 1.009 92 T CA -0.423 61.651 62.100 -0.044 0.000 1.051 92 T CB 1.343 70.189 68.868 -0.037 0.000 0.999 92 T HN 0.087 nan 8.240 nan 0.000 0.474 93 K N 3.365 123.714 120.400 -0.086 0.000 2.512 93 K HA 0.505 4.824 4.320 -0.000 0.000 0.263 93 K C -2.883 173.649 176.600 -0.114 0.000 0.966 93 K CA -2.097 54.145 56.287 -0.076 0.000 0.851 93 K CB 1.809 34.282 32.500 -0.045 0.000 1.395 93 K HN 0.275 nan 8.250 nan 0.000 0.440 94 P HA -0.141 nan 4.420 nan 0.000 0.253 94 P C -0.779 176.470 177.300 -0.084 0.000 1.159 94 P CA 0.573 63.616 63.100 -0.095 0.000 0.779 94 P CB 0.400 32.077 31.700 -0.039 0.000 0.745 95 Q N 1.587 121.320 119.800 -0.113 0.000 2.162 95 Q HA 0.236 4.576 4.340 -0.000 0.000 0.197 95 Q C 0.336 176.321 176.000 -0.025 0.000 1.013 95 Q CA -0.338 55.416 55.803 -0.080 0.000 1.040 95 Q CB -0.099 28.577 28.738 -0.103 0.000 1.114 95 Q HN 0.306 nan 8.270 nan 0.000 0.547 96 T N 1.225 115.778 114.554 -0.003 0.000 2.777 96 T HA 0.012 4.362 4.350 -0.000 0.000 0.273 96 T C 0.910 175.746 174.700 0.226 0.000 1.016 96 T CA 0.483 62.656 62.100 0.121 0.000 1.156 96 T CB -0.104 68.846 68.868 0.136 0.000 1.019 96 T HN 0.637 nan 8.240 nan 0.000 0.503 97 G N 2.449 111.352 108.800 0.172 0.000 2.679 97 G HA2 0.439 4.399 3.960 -0.000 0.000 0.158 97 G HA3 0.439 4.399 3.960 -0.000 0.000 0.158 97 G C 1.131 176.108 174.900 0.128 0.000 1.702 97 G CA 0.084 45.258 45.100 0.124 0.000 1.041 97 G HN 1.263 nan 8.290 nan 0.000 0.507 98 G N -0.597 108.243 108.800 0.067 0.000 2.652 98 G HA2 0.018 3.978 3.960 -0.000 0.000 0.318 98 G HA3 0.018 3.978 3.960 -0.000 0.000 0.318 98 G C 1.246 176.148 174.900 0.004 0.000 1.295 98 G CA 1.071 46.182 45.100 0.018 0.000 0.999 98 G HN 1.750 nan 8.290 nan 0.000 0.548 99 G N -1.383 107.379 108.800 -0.064 0.000 3.379 99 G HA2 0.394 4.354 3.960 -0.000 0.000 0.253 99 G HA3 0.394 4.354 3.960 -0.000 0.000 0.253 99 G C 0.631 175.524 174.900 -0.013 0.000 1.262 99 G CA 0.870 45.993 45.100 0.038 0.000 0.959 99 G HN 0.511 nan 8.290 nan 0.000 0.524 100 Y N -0.350 120.055 120.300 0.174 0.000 2.467 100 Y HA 0.298 4.847 4.550 -0.000 0.000 0.250 100 Y C 1.700 177.543 175.900 -0.094 0.000 1.155 100 Y CA -1.401 56.718 58.100 0.032 0.000 1.249 100 Y CB 0.097 38.561 38.460 0.006 0.000 1.146 100 Y HN 0.106 nan 8.280 nan 0.000 0.524 101 L N -0.685 120.576 121.223 0.062 0.000 4.367 101 L HA -0.332 4.008 4.340 -0.000 0.000 0.424 101 L C 1.341 178.162 176.870 -0.082 0.000 1.152 101 L CA 0.812 55.641 54.840 -0.018 0.000 0.974 101 L CB -2.232 39.783 42.059 -0.073 0.000 2.012 101 L HN 0.484 nan 8.230 nan 0.000 0.922 102 G N -0.823 107.961 108.800 -0.028 0.000 2.203 102 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 102 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 102 G C 0.590 175.359 174.900 -0.218 0.000 1.012 102 G CA 0.930 45.985 45.100 -0.075 0.000 0.749 102 G HN 0.864 nan 8.290 nan 0.000 0.512 103 V N -4.971 114.758 119.914 -0.309 0.000 3.473 103 V HA 0.623 4.743 4.120 -0.000 0.000 0.253 103 V C 1.118 177.122 176.094 -0.150 0.000 1.340 103 V CA 0.248 62.272 62.300 -0.460 0.000 1.103 103 V CB -0.306 31.062 31.823 -0.758 0.000 0.881 103 V HN 0.114 nan 8.190 nan 0.000 0.451 104 F N 1.305 121.139 119.950 -0.192 0.000 2.629 104 F HA 0.644 5.171 4.527 -0.000 0.000 0.386 104 F C 1.182 176.736 175.800 -0.410 0.000 1.135 104 F CA -1.845 55.991 58.000 -0.273 0.000 1.116 104 F CB 0.492 39.328 39.000 -0.272 0.000 1.426 104 F HN -0.120 nan 8.300 nan 0.000 0.501 105 N N -1.498 116.997 118.700 -0.343 0.000 1.952 105 N HA 0.001 4.741 4.740 -0.000 0.000 0.231 105 N C -0.673 174.419 175.510 -0.698 0.000 1.378 105 N CA 0.272 52.964 53.050 -0.596 0.000 0.828 105 N CB 1.583 39.894 38.487 -0.293 0.000 1.097 105 N HN 0.313 nan 8.380 nan 0.000 0.476 106 S N 0.789 116.170 115.700 -0.531 0.000 2.549 106 S HA 0.275 4.745 4.470 -0.000 0.000 0.280 106 S C 0.761 175.140 174.600 -0.369 0.000 1.109 106 S CA -0.631 57.346 58.200 -0.372 0.000 0.905 106 S CB 1.599 64.667 63.200 -0.220 0.000 1.081 106 S HN 0.077 nan 8.310 nan 0.000 0.477 107 K N 2.063 122.294 120.400 -0.282 0.000 2.057 107 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 107 K C -0.249 176.251 176.600 -0.167 0.000 1.050 107 K CA 0.862 56.968 56.287 -0.302 0.000 0.935 107 K CB -0.900 31.590 32.500 -0.018 0.000 0.715 107 K HN 0.527 nan 8.250 nan 0.000 0.439 108 D N 1.247 121.591 120.400 -0.093 0.000 2.399 108 D HA -0.035 4.605 4.640 -0.000 0.000 0.241 108 D C -0.385 175.882 176.300 -0.055 0.000 1.133 108 D CA -0.194 53.783 54.000 -0.038 0.000 0.890 108 D CB 0.211 41.005 40.800 -0.009 0.000 1.201 108 D HN 0.020 nan 8.370 nan 0.000 0.432 109 Y N 1.636 121.849 120.300 -0.146 0.000 2.721 109 Y HA 0.040 4.590 4.550 -0.000 0.000 0.329 109 Y C 0.008 175.807 175.900 -0.167 0.000 1.211 109 Y CA 0.059 58.054 58.100 -0.174 0.000 1.512 109 Y CB 0.275 38.660 38.460 -0.126 0.000 1.249 109 Y HN 0.131 nan 8.280 nan 0.000 0.549 110 D N 5.155 125.607 120.400 0.088 0.000 2.404 110 D HA 0.168 4.808 4.640 -0.000 0.000 0.267 110 D C 0.515 176.861 176.300 0.078 0.000 1.194 110 D CA -0.631 53.402 54.000 0.056 0.000 0.910 110 D CB 0.674 41.415 40.800 -0.099 0.000 1.090 110 D HN 0.500 nan 8.370 nan 0.000 0.511 111 K N 0.265 120.846 120.400 0.302 0.000 2.127 111 K HA -0.269 4.050 4.320 -0.000 0.000 0.212 111 K C 1.511 178.149 176.600 0.063 0.000 1.050 111 K CA 2.273 58.724 56.287 0.274 0.000 0.929 111 K CB -1.817 30.778 32.500 0.159 0.000 0.715 111 K HN 0.359 nan 8.250 nan 0.000 0.457 112 T N 0.566 115.128 114.554 0.014 0.000 2.685 112 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 112 T C 2.032 176.706 174.700 -0.043 0.000 1.034 112 T CA 1.959 64.048 62.100 -0.017 0.000 1.149 112 T CB -0.997 67.853 68.868 -0.030 0.000 0.860 112 T HN 0.533 nan 8.240 nan 0.000 0.449 113 S N 2.038 117.684 115.700 -0.089 0.000 2.372 113 S HA -0.292 4.178 4.470 -0.000 0.000 0.227 113 S C 1.132 175.689 174.600 -0.072 0.000 1.044 113 S CA 1.415 59.550 58.200 -0.109 0.000 1.050 113 S CB -0.867 62.206 63.200 -0.212 0.000 0.901 113 S HN 0.697 nan 8.310 nan 0.000 0.447 114 Q N 0.700 120.455 119.800 -0.075 0.000 2.470 114 Q HA -0.121 4.218 4.340 -0.000 0.000 0.294 114 Q C -1.044 174.945 176.000 -0.020 0.000 1.356 114 Q CA 0.818 56.603 55.803 -0.029 0.000 0.805 114 Q CB -2.396 26.347 28.738 0.008 0.000 1.157 114 Q HN 0.594 nan 8.270 nan 0.000 0.431 115 T N 0.285 114.813 114.554 -0.043 0.000 2.906 115 T HA 0.488 4.838 4.350 -0.000 0.000 0.302 115 T C -0.374 174.375 174.700 0.080 0.000 1.002 115 T CA -0.470 61.667 62.100 0.062 0.000 0.988 115 T CB 1.591 70.594 68.868 0.225 0.000 0.972 115 T HN 0.071 nan 8.240 nan 0.000 0.447 116 V N 3.177 123.114 119.914 0.038 0.000 2.394 116 V HA 0.895 5.015 4.120 -0.000 0.000 0.282 116 V C 0.055 176.169 176.094 0.033 0.000 1.031 116 V CA -0.340 61.976 62.300 0.026 0.000 0.881 116 V CB 1.231 33.031 31.823 -0.038 0.000 0.982 116 V HN 1.067 nan 8.190 nan 0.000 0.451 117 A N 4.236 127.098 122.820 0.071 0.000 2.587 117 A HA 0.834 5.153 4.320 -0.000 0.000 0.293 117 A C -1.196 176.378 177.584 -0.017 0.000 1.087 117 A CA -0.569 51.469 52.037 0.002 0.000 0.692 117 A CB 2.183 21.176 19.000 -0.011 0.000 1.291 117 A HN 1.025 nan 8.150 nan 0.000 0.407 118 V N 1.330 121.218 119.914 -0.042 0.000 2.370 118 V HA 0.666 4.785 4.120 -0.000 0.000 0.283 118 V C -0.351 175.522 176.094 -0.370 0.000 1.023 118 V CA -0.250 61.948 62.300 -0.170 0.000 0.857 118 V CB 1.187 32.942 31.823 -0.113 0.000 0.985 118 V HN 0.945 nan 8.190 nan 0.000 0.443 119 E N 6.418 126.353 120.200 -0.442 0.000 2.199 119 E HA 0.390 4.739 4.350 -0.000 0.000 0.269 119 E C -1.985 174.272 176.600 -0.571 0.000 0.899 119 E CA -0.635 55.518 56.400 -0.412 0.000 0.772 119 E CB 1.748 31.336 29.700 -0.186 0.000 1.155 119 E HN 0.622 nan 8.360 nan 0.000 0.408 120 F N 2.920 122.833 119.950 -0.061 0.000 2.311 120 F HA 0.265 4.792 4.527 -0.000 0.000 0.371 120 F C 0.111 175.936 175.800 0.041 0.000 1.083 120 F CA -0.926 56.961 58.000 -0.190 0.000 1.113 120 F CB 0.939 39.844 39.000 -0.158 0.000 1.349 120 F HN 0.355 nan 8.300 nan 0.000 0.470 121 D N 1.099 121.552 120.400 0.088 0.000 2.177 121 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 121 D C 0.477 177.013 176.300 0.394 0.000 1.063 121 D CA -0.238 53.867 54.000 0.176 0.000 0.867 121 D CB 1.334 42.112 40.800 -0.037 0.000 1.168 121 D HN 0.480 nan 8.370 nan 0.000 0.445 122 T N 0.650 115.452 114.554 0.415 0.000 3.331 122 T HA 0.327 4.677 4.350 -0.000 0.000 0.282 122 T C -0.401 174.547 174.700 0.413 0.000 1.010 122 T CA -0.664 61.682 62.100 0.410 0.000 0.928 122 T CB -0.609 68.474 68.868 0.358 0.000 1.154 122 T HN 0.213 nan 8.240 nan 0.000 0.516 123 F N 2.035 122.105 119.950 0.200 0.000 3.055 123 F HA 0.391 4.917 4.527 -0.000 0.000 0.358 123 F C -1.114 174.781 175.800 0.158 0.000 1.262 123 F CA -2.251 55.836 58.000 0.144 0.000 1.172 123 F CB 0.735 39.785 39.000 0.084 0.000 1.503 123 F HN 0.289 nan 8.300 nan 0.000 0.621 124 Y N 5.565 125.627 120.300 -0.398 0.000 2.702 124 Y HA 0.301 4.851 4.550 -0.001 0.000 0.336 124 Y C -0.701 174.768 175.900 -0.718 0.000 1.235 124 Y CA 0.562 58.428 58.100 -0.391 0.000 1.492 124 Y CB 0.477 38.761 38.460 -0.294 0.000 1.308 124 Y HN 0.630 nan 8.280 nan 0.000 0.589 125 N N 4.050 121.940 118.700 -1.350 0.000 2.576 125 N HA 0.185 4.924 4.740 -0.000 0.000 0.269 125 N C 0.307 174.912 175.510 -1.508 0.000 1.058 125 N CA -0.333 51.892 53.050 -1.375 0.000 0.860 125 N CB 1.697 39.368 38.487 -1.359 0.000 1.249 125 N HN 0.689 nan 8.380 nan 0.000 0.525 126 T N 0.455 114.217 114.554 -1.321 0.000 2.620 126 T HA -0.335 4.015 4.350 -0.000 0.000 0.267 126 T C 2.016 176.457 174.700 -0.433 0.000 1.044 126 T CA 2.124 63.827 62.100 -0.661 0.000 1.161 126 T CB -0.282 68.449 68.868 -0.228 0.000 0.862 126 T HN 0.656 nan 8.240 nan 0.000 0.438 127 A N 0.526 123.060 122.820 -0.477 0.000 2.084 127 A HA -0.064 4.255 4.320 -0.000 0.000 0.221 127 A C 1.608 179.233 177.584 0.069 0.000 1.161 127 A CA 1.722 53.639 52.037 -0.200 0.000 0.653 127 A CB -0.747 18.161 19.000 -0.153 0.000 0.802 127 A HN 0.963 nan 8.150 nan 0.000 0.457 128 W N -2.705 118.539 121.300 -0.093 0.000 0.946 128 W HA 0.483 5.143 4.660 -0.001 0.000 0.183 128 W C -1.214 175.292 176.519 -0.021 0.000 0.724 128 W CA -1.043 56.287 57.345 -0.026 0.000 1.066 128 W CB -0.344 29.134 29.460 0.031 0.000 0.789 128 W HN -0.117 nan 8.180 nan 0.000 0.380 129 D N 2.713 123.090 120.400 -0.038 0.000 2.340 129 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 129 D C -2.341 174.008 176.300 0.082 0.000 1.001 129 D CA -1.426 52.603 54.000 0.049 0.000 0.888 129 D CB 2.401 43.149 40.800 -0.088 0.000 1.310 129 D HN -0.286 nan 8.370 nan 0.000 0.474 130 P HA -0.053 nan 4.420 nan 0.000 0.257 130 P C -0.005 177.369 177.300 0.124 0.000 1.189 130 P CA 0.055 63.178 63.100 0.038 0.000 0.780 130 P CB 0.206 31.860 31.700 -0.078 0.000 0.772 131 S N 3.944 119.731 115.700 0.145 0.000 2.671 131 S HA 0.018 4.488 4.470 -0.000 0.000 0.331 131 S C 0.990 175.577 174.600 -0.023 0.000 1.182 131 S CA -0.065 58.219 58.200 0.140 0.000 1.276 131 S CB -1.545 61.720 63.200 0.108 0.000 1.360 131 S HN 0.694 nan 8.310 nan 0.000 0.563 132 N N 2.503 121.120 118.700 -0.139 0.000 1.973 132 N HA 0.007 4.746 4.740 -0.000 0.000 0.219 132 N C 1.004 176.353 175.510 -0.268 0.000 1.447 132 N CA 0.138 53.084 53.050 -0.173 0.000 0.825 132 N CB -0.662 37.777 38.487 -0.080 0.000 1.096 132 N HN 0.653 nan 8.380 nan 0.000 0.595 133 G N 2.220 110.711 108.800 -0.516 0.000 4.825 133 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.224 133 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.224 133 G C -0.211 174.661 174.900 -0.046 0.000 1.356 133 G CA 0.903 45.695 45.100 -0.513 0.000 0.966 133 G HN 0.497 nan 8.290 nan 0.000 0.690 134 D N 2.421 122.801 120.400 -0.033 0.000 6.321 134 D HA 0.012 4.651 4.640 -0.000 0.000 0.124 134 D C 1.299 177.759 176.300 0.268 0.000 1.040 134 D CA 1.109 55.157 54.000 0.079 0.000 0.707 134 D CB 0.100 40.932 40.800 0.054 0.000 1.390 134 D HN 0.730 nan 8.370 nan 0.000 0.789 135 R N 2.610 123.318 120.500 0.347 0.000 2.811 135 R HA 0.280 4.620 4.340 -0.000 0.000 0.265 135 R C 0.744 177.564 176.300 0.866 0.000 1.026 135 R CA 0.190 56.646 56.100 0.593 0.000 1.142 135 R CB 0.481 31.001 30.300 0.366 0.000 1.027 135 R HN 0.685 nan 8.270 nan 0.000 0.465 136 H N -1.092 118.372 119.070 0.656 0.000 2.917 136 H HA 0.336 4.892 4.556 -0.001 0.000 0.299 136 H C -0.984 174.410 175.328 0.111 0.000 1.418 136 H CA -0.941 55.387 56.048 0.467 0.000 1.138 136 H CB 0.484 30.408 29.762 0.271 0.000 1.830 136 H HN 0.399 nan 8.280 nan 0.000 0.514 137 I N 0.093 120.636 120.570 -0.044 0.000 2.707 137 I HA 0.749 4.919 4.170 -0.000 0.000 0.309 137 I C 0.622 176.674 176.117 -0.108 0.000 1.001 137 I CA -0.597 60.545 61.300 -0.263 0.000 1.129 137 I CB 1.953 39.802 38.000 -0.251 0.000 1.308 137 I HN 0.848 nan 8.210 nan 0.000 0.466 138 G N 3.763 112.447 108.800 -0.193 0.000 2.623 138 G HA2 0.586 4.546 3.960 -0.000 0.000 0.290 138 G HA3 0.586 4.546 3.960 -0.000 0.000 0.290 138 G C -1.494 173.346 174.900 -0.100 0.000 1.437 138 G CA -0.522 44.546 45.100 -0.054 0.000 0.798 138 G HN 0.330 nan 8.290 nan 0.000 0.488 139 I N 1.796 122.353 120.570 -0.022 0.000 2.405 139 I HA 0.334 4.504 4.170 -0.000 0.000 0.280 139 I C -0.980 175.154 176.117 0.028 0.000 1.027 139 I CA -0.930 60.363 61.300 -0.011 0.000 1.161 139 I CB 0.817 38.825 38.000 0.013 0.000 1.300 139 I HN 0.240 nan 8.210 nan 0.000 0.463 140 D N 4.447 124.879 120.400 0.055 0.000 2.312 140 D HA 0.502 5.142 4.640 -0.000 0.000 0.248 140 D C -0.218 176.150 176.300 0.113 0.000 1.086 140 D CA -0.057 54.039 54.000 0.160 0.000 0.948 140 D CB 2.766 43.783 40.800 0.362 0.000 1.162 140 D HN 0.290 nan 8.370 nan 0.000 0.446 141 V N 2.872 122.757 119.914 -0.048 0.000 2.795 141 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 141 V C -0.861 174.857 176.094 -0.625 0.000 1.130 141 V CA -0.605 61.556 62.300 -0.231 0.000 0.931 141 V CB 0.390 32.116 31.823 -0.162 0.000 1.062 141 V HN 0.606 nan 8.190 nan 0.000 0.476 142 N N 3.269 121.465 118.700 -0.841 0.000 2.678 142 N HA -0.174 4.565 4.740 -0.000 0.000 0.250 142 N C 0.664 175.504 175.510 -1.116 0.000 1.136 142 N CA 1.752 54.170 53.050 -1.054 0.000 0.757 142 N CB -1.110 36.783 38.487 -0.990 0.000 1.135 142 N HN 0.800 nan 8.380 nan 0.000 0.565 143 S N -1.371 113.643 115.700 -1.144 0.000 3.571 143 S HA 0.652 5.122 4.470 -0.000 0.000 0.175 143 S C 0.909 175.216 174.600 -0.488 0.000 0.907 143 S CA 0.405 58.198 58.200 -0.679 0.000 1.087 143 S CB 0.825 63.802 63.200 -0.372 0.000 1.471 143 S HN 0.163 nan 8.310 nan 0.000 0.877 144 I N -0.299 120.180 120.570 -0.153 0.000 4.907 144 I HA 0.122 4.291 4.170 -0.000 0.000 0.342 144 I C -0.810 175.271 176.117 -0.060 0.000 0.627 144 I CA 0.354 61.676 61.300 0.036 0.000 1.565 144 I CB -0.142 37.651 38.000 -0.345 0.000 3.239 144 I HN 0.197 nan 8.210 nan 0.000 1.004 145 K N 2.148 122.489 120.400 -0.098 0.000 2.292 145 K HA 0.499 4.818 4.320 -0.000 0.000 0.290 145 K C 0.273 176.908 176.600 0.058 0.000 1.083 145 K CA 0.066 56.392 56.287 0.065 0.000 0.918 145 K CB 0.614 33.163 32.500 0.081 0.000 1.089 145 K HN 0.259 nan 8.250 nan 0.000 0.473 146 S N 3.379 119.144 115.700 0.109 0.000 2.650 146 S HA -0.003 4.467 4.470 -0.000 0.000 0.251 146 S C 1.466 176.102 174.600 0.061 0.000 1.325 146 S CA -0.144 58.104 58.200 0.080 0.000 0.967 146 S CB 0.278 63.539 63.200 0.101 0.000 1.000 146 S HN 0.778 nan 8.310 nan 0.000 0.584 147 I N -2.236 118.364 120.570 0.049 0.000 4.070 147 I HA 0.428 4.598 4.170 -0.000 0.000 0.328 147 I C 0.117 176.266 176.117 0.054 0.000 1.298 147 I CA 0.142 61.469 61.300 0.046 0.000 1.173 147 I CB 0.198 38.219 38.000 0.035 0.000 1.051 147 I HN 0.291 nan 8.210 nan 0.000 0.409 148 N N 1.631 120.368 118.700 0.061 0.000 2.521 148 N HA 0.341 5.081 4.740 -0.000 0.000 0.269 148 N C -1.450 174.112 175.510 0.087 0.000 1.079 148 N CA 0.074 53.163 53.050 0.065 0.000 0.980 148 N CB 2.262 40.778 38.487 0.048 0.000 1.667 148 N HN 0.287 nan 8.380 nan 0.000 0.498 149 T N -0.091 114.532 114.554 0.115 0.000 2.971 149 T HA 0.510 4.860 4.350 -0.000 0.000 0.304 149 T C -1.135 173.662 174.700 0.163 0.000 1.038 149 T CA -0.848 61.367 62.100 0.191 0.000 1.007 149 T CB 2.018 71.088 68.868 0.338 0.000 1.055 149 T HN 0.311 nan 8.240 nan 0.000 0.451 150 K N 2.505 123.013 120.400 0.180 0.000 2.413 150 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 150 K C -0.315 176.446 176.600 0.268 0.000 0.946 150 K CA -0.468 55.920 56.287 0.167 0.000 0.823 150 K CB 2.046 34.617 32.500 0.118 0.000 1.109 150 K HN 0.774 nan 8.250 nan 0.000 0.427 151 S N 3.236 119.093 115.700 0.262 0.000 2.568 151 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 151 S C -0.472 174.409 174.600 0.469 0.000 1.338 151 S CA -0.076 58.338 58.200 0.358 0.000 1.045 151 S CB 0.129 63.456 63.200 0.212 0.000 0.873 151 S HN 0.658 nan 8.310 nan 0.000 0.516 152 W N 0.735 122.156 121.300 0.202 0.000 3.248 152 W HA 0.636 5.296 4.660 -0.000 0.000 0.311 152 W C -1.314 175.317 176.519 0.187 0.000 1.258 152 W CA -1.088 56.370 57.345 0.189 0.000 1.191 152 W CB 0.449 30.035 29.460 0.211 0.000 1.389 152 W HN 0.688 nan 8.180 nan 0.000 0.561 153 A N 5.078 127.748 122.820 -0.251 0.000 2.409 153 A HA 0.267 4.587 4.320 -0.000 0.000 0.267 153 A C 0.566 177.638 177.584 -0.854 0.000 1.127 153 A CA -0.354 51.420 52.037 -0.438 0.000 0.795 153 A CB 0.876 19.772 19.000 -0.173 0.000 1.061 153 A HN 1.074 nan 8.150 nan 0.000 0.502 154 L N 1.505 122.278 121.223 -0.749 0.000 2.017 154 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 154 L C 0.851 177.405 176.870 -0.526 0.000 1.073 154 L CA 1.352 55.799 54.840 -0.655 0.000 0.745 154 L CB -0.156 41.669 42.059 -0.390 0.000 0.894 154 L HN 0.853 nan 8.230 nan 0.000 0.432 155 Q N 0.404 119.900 119.800 -0.506 0.000 2.475 155 Q HA -0.252 4.088 4.340 -0.000 0.000 0.280 155 Q C -0.129 175.621 176.000 -0.416 0.000 1.234 155 Q CA 0.704 56.163 55.803 -0.574 0.000 0.873 155 Q CB -2.716 25.326 28.738 -1.159 0.000 1.256 155 Q HN 0.644 nan 8.270 nan 0.000 0.475 156 N N 0.662 119.200 118.700 -0.270 0.000 1.923 156 N HA -0.042 4.698 4.740 -0.000 0.000 0.305 156 N C 1.316 176.731 175.510 -0.158 0.000 1.339 156 N CA 2.495 55.442 53.050 -0.171 0.000 0.825 156 N CB -0.269 38.152 38.487 -0.109 0.000 1.095 156 N HN 0.605 nan 8.380 nan 0.000 0.498 157 G N 2.301 111.013 108.800 -0.147 0.000 2.254 157 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 157 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 157 G C 0.020 174.837 174.900 -0.138 0.000 1.003 157 G CA 0.351 45.377 45.100 -0.123 0.000 0.622 157 G HN 0.670 nan 8.290 nan 0.000 0.507 158 K N 1.496 121.783 120.400 -0.189 0.000 2.237 158 K HA 0.565 4.885 4.320 -0.000 0.000 0.270 158 K C 0.387 176.930 176.600 -0.095 0.000 1.015 158 K CA -0.375 55.818 56.287 -0.157 0.000 0.949 158 K CB 0.648 33.005 32.500 -0.238 0.000 0.976 158 K HN 0.263 nan 8.250 nan 0.000 0.472 159 E N 0.668 120.836 120.200 -0.053 0.000 2.408 159 E HA 0.309 4.658 4.350 -0.000 0.000 0.259 159 E C -0.833 175.784 176.600 0.027 0.000 1.110 159 E CA 0.186 56.553 56.400 -0.055 0.000 0.929 159 E CB 0.820 30.503 29.700 -0.028 0.000 0.971 159 E HN 0.555 nan 8.360 nan 0.000 0.438 160 A N 2.961 125.721 122.820 -0.101 0.000 2.385 160 A HA 0.324 4.644 4.320 -0.000 0.000 0.290 160 A C -0.975 176.529 177.584 -0.135 0.000 1.094 160 A CA -1.024 50.915 52.037 -0.163 0.000 0.729 160 A CB 0.481 19.210 19.000 -0.451 0.000 1.194 160 A HN 0.671 nan 8.150 nan 0.000 0.442 161 N N 2.338 120.966 118.700 -0.120 0.000 2.469 161 N HA 0.396 5.136 4.740 -0.000 0.000 0.239 161 N C -0.126 175.268 175.510 -0.193 0.000 1.053 161 N CA -0.255 52.726 53.050 -0.115 0.000 0.937 161 N CB 1.752 40.197 38.487 -0.069 0.000 1.163 161 N HN 0.542 nan 8.380 nan 0.000 0.509 162 V N 0.264 119.992 119.914 -0.310 0.000 2.975 162 V HA 0.815 4.934 4.120 -0.000 0.000 0.318 162 V C -0.155 175.648 176.094 -0.485 0.000 1.077 162 V CA -0.752 61.289 62.300 -0.431 0.000 1.000 162 V CB 1.735 33.182 31.823 -0.625 0.000 1.066 162 V HN 0.403 nan 8.190 nan 0.000 0.452 163 V N 3.870 123.578 119.914 -0.344 0.000 2.882 163 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 163 V C -1.274 174.764 176.094 -0.093 0.000 1.273 163 V CA -0.079 62.089 62.300 -0.220 0.000 0.949 163 V CB 1.737 33.487 31.823 -0.122 0.000 1.071 163 V HN 1.311 nan 8.190 nan 0.000 0.432 164 I N 5.326 125.903 120.570 0.012 0.000 2.534 164 I HA 0.966 5.136 4.170 -0.000 0.000 0.288 164 I C -0.772 175.421 176.117 0.126 0.000 1.077 164 I CA -0.349 61.013 61.300 0.105 0.000 1.051 164 I CB 1.935 40.070 38.000 0.225 0.000 1.234 164 I HN 0.875 nan 8.210 nan 0.000 0.425 165 A N 6.602 129.422 122.820 -0.000 0.000 2.359 165 A HA 0.655 4.975 4.320 -0.000 0.000 0.303 165 A C -1.364 176.068 177.584 -0.253 0.000 1.066 165 A CA -0.457 51.498 52.037 -0.137 0.000 0.730 165 A CB 0.979 19.936 19.000 -0.071 0.000 1.211 165 A HN 0.762 nan 8.150 nan 0.000 0.439 166 F N 2.590 122.049 119.950 -0.818 0.000 2.370 166 F HA 0.575 5.101 4.527 -0.001 0.000 0.319 166 F C 0.215 175.797 175.800 -0.363 0.000 1.129 166 F CA -0.514 57.113 58.000 -0.622 0.000 1.109 166 F CB 1.055 39.488 39.000 -0.946 0.000 1.262 166 F HN 0.536 nan 8.300 nan 0.000 0.534 167 N N 1.832 119.864 118.700 -1.113 0.000 2.443 167 N HA 0.266 5.006 4.740 -0.000 0.000 0.269 167 N C 0.588 175.591 175.510 -0.846 0.000 0.985 167 N CA 0.099 52.713 53.050 -0.727 0.000 0.921 167 N CB 1.610 39.802 38.487 -0.492 0.000 1.195 167 N HN 0.827 nan 8.380 nan 0.000 0.492 168 G N 2.520 111.152 108.800 -0.280 0.000 2.404 168 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 168 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 168 G C 1.235 176.083 174.900 -0.086 0.000 1.174 168 G CA 1.037 46.121 45.100 -0.028 0.000 0.780 168 G HN 0.661 nan 8.290 nan 0.000 0.537 169 A N 0.134 122.890 122.820 -0.107 0.000 1.902 169 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 169 A C 2.300 179.813 177.584 -0.119 0.000 1.181 169 A CA 2.351 54.337 52.037 -0.084 0.000 0.623 169 A CB -0.496 18.462 19.000 -0.070 0.000 0.818 169 A HN 0.306 nan 8.150 nan 0.000 0.443 170 T N -0.700 113.734 114.554 -0.200 0.000 3.069 170 T HA 0.148 4.497 4.350 -0.000 0.000 0.252 170 T C 0.425 174.968 174.700 -0.262 0.000 1.053 170 T CA -0.064 61.917 62.100 -0.199 0.000 0.964 170 T CB -0.260 68.497 68.868 -0.186 0.000 1.005 170 T HN 0.551 nan 8.240 nan 0.000 0.532 171 N N 1.375 119.837 118.700 -0.396 0.000 2.707 171 N HA -0.145 4.595 4.740 -0.000 0.000 0.253 171 N C -0.705 174.595 175.510 -0.350 0.000 0.998 171 N CA 0.350 53.186 53.050 -0.356 0.000 0.751 171 N CB -0.790 37.718 38.487 0.035 0.000 0.920 171 N HN 0.376 nan 8.380 nan 0.000 0.539 172 V N 1.539 121.042 119.914 -0.685 0.000 2.443 172 V HA 0.551 4.671 4.120 -0.000 0.000 0.293 172 V C -0.467 175.485 176.094 -0.236 0.000 1.021 172 V CA -0.925 61.201 62.300 -0.289 0.000 0.848 172 V CB 1.586 33.295 31.823 -0.190 0.000 0.998 172 V HN 0.213 nan 8.190 nan 0.000 0.424 173 L N 4.699 125.979 121.223 0.094 0.000 2.343 173 L HA 0.904 5.244 4.340 -0.000 0.000 0.275 173 L C -0.023 176.873 176.870 0.043 0.000 1.056 173 L CA 0.019 54.941 54.840 0.138 0.000 0.804 173 L CB 1.338 43.575 42.059 0.296 0.000 1.203 173 L HN 0.511 nan 8.230 nan 0.000 0.440 174 T N 2.559 117.123 114.554 0.017 0.000 2.879 174 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 174 T C -0.869 173.844 174.700 0.023 0.000 0.993 174 T CA -0.426 61.677 62.100 0.006 0.000 0.975 174 T CB 1.514 70.368 68.868 -0.023 0.000 0.981 174 T HN 0.806 nan 8.240 nan 0.000 0.439 175 V N 1.389 121.316 119.914 0.021 0.000 2.540 175 V HA 0.939 5.059 4.120 -0.000 0.000 0.302 175 V C -0.378 175.722 176.094 0.011 0.000 1.035 175 V CA -0.660 61.657 62.300 0.028 0.000 0.873 175 V CB 1.932 33.767 31.823 0.021 0.000 0.992 175 V HN 0.774 nan 8.190 nan 0.000 0.428 176 S N 5.126 120.823 115.700 -0.006 0.000 2.672 176 S HA 0.660 5.130 4.470 -0.000 0.000 0.291 176 S C -0.807 173.752 174.600 -0.067 0.000 1.145 176 S CA -0.458 57.726 58.200 -0.026 0.000 1.013 176 S CB 1.503 64.682 63.200 -0.035 0.000 1.017 176 S HN 1.046 nan 8.310 nan 0.000 0.487 177 L N 3.712 124.889 121.223 -0.076 0.000 2.294 177 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 177 L C -0.911 175.846 176.870 -0.188 0.000 1.015 177 L CA 0.128 54.859 54.840 -0.182 0.000 0.831 177 L CB 1.075 42.989 42.059 -0.241 0.000 1.217 177 L HN 0.538 nan 8.230 nan 0.000 0.420 178 T N 4.010 118.438 114.554 -0.210 0.000 2.786 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.283 178 T C -0.977 173.632 174.700 -0.152 0.000 0.992 178 T CA -0.096 61.921 62.100 -0.139 0.000 0.954 178 T CB 0.441 69.277 68.868 -0.053 0.000 0.934 178 T HN 0.242 nan 8.240 nan 0.000 0.440 179 Y N 3.786 124.106 120.300 0.034 0.000 2.504 179 Y HA 0.279 4.829 4.550 -0.000 0.000 0.351 179 Y C -1.816 174.079 175.900 -0.009 0.000 0.988 179 Y CA -2.769 55.331 58.100 0.000 0.000 1.239 179 Y CB 0.216 38.681 38.460 0.008 0.000 1.128 179 Y HN 0.496 nan 8.280 nan 0.000 0.525 180 P HA -0.234 nan 4.420 nan 0.000 0.088 180 P C -0.157 177.174 177.300 0.053 0.000 0.712 180 P CA 1.286 64.426 63.100 0.065 0.000 1.102 180 P CB -0.250 31.478 31.700 0.046 0.000 1.624 181 N N 0.000 118.733 118.700 0.055 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.075 53.050 0.041 0.000 0.885 181 N CB 0.000 38.506 38.487 0.031 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667