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 3h7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.861 3.960 -0.165 0.000 0.244 1 G C 0.000 174.833 174.900 -0.112 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 S N 0.144 115.722 115.700 -0.204 0.000 2.592 2 S HA 0.669 5.040 4.470 -0.165 0.000 0.271 2 S C -0.516 173.774 174.600 -0.517 0.000 1.326 2 S CA -0.324 57.746 58.200 -0.215 0.000 1.024 2 S CB 0.556 63.687 63.200 -0.116 0.000 0.921 2 S HN 0.528 nan 8.310 nan 0.000 0.527 3 H N -0.046 118.997 119.070 -0.046 0.000 2.985 3 H HA 0.638 5.093 4.556 -0.169 0.000 0.360 3 H C -0.577 174.734 175.328 -0.028 0.000 1.221 3 H CA -0.654 55.358 56.048 -0.061 0.000 1.121 3 H CB 1.958 31.614 29.762 -0.176 0.000 1.854 3 H HN 0.708 nan 8.280 nan 0.000 0.551 4 S N 0.891 116.691 115.700 0.166 0.000 2.588 4 S HA 0.630 5.001 4.470 -0.165 0.000 0.275 4 S C -0.794 173.921 174.600 0.193 0.000 1.130 4 S CA -0.942 57.359 58.200 0.168 0.000 0.855 4 S CB 2.761 66.085 63.200 0.207 0.000 1.116 4 S HN 0.613 nan 8.310 nan 0.000 0.472 5 M N 1.847 121.566 119.600 0.197 0.000 2.395 5 M HA 0.658 5.039 4.480 -0.165 0.000 0.307 5 M C -1.484 174.942 176.300 0.211 0.000 1.091 5 M CA -0.355 55.083 55.300 0.230 0.000 0.919 5 M CB 1.779 34.523 32.600 0.240 0.000 1.662 5 M HN 0.922 nan 8.290 nan 0.000 0.440 6 R N 2.769 123.361 120.500 0.152 0.000 2.584 6 R HA 0.480 4.721 4.340 -0.165 0.000 0.276 6 R C -2.170 173.984 176.300 -0.244 0.000 1.046 6 R CA -0.558 55.555 56.100 0.021 0.000 0.906 6 R CB 2.187 32.531 30.300 0.074 0.000 1.215 6 R HN 0.634 nan 8.270 nan 0.000 0.449 7 Y N 2.119 122.196 120.300 -0.370 0.000 2.377 7 Y HA 0.493 4.947 4.550 -0.160 0.000 0.339 7 Y C -0.559 174.722 175.900 -1.032 0.000 1.011 7 Y CA -0.493 57.231 58.100 -0.627 0.000 1.093 7 Y CB 1.283 39.280 38.460 -0.771 0.000 1.201 7 Y HN 0.378 nan 8.280 nan 0.000 0.455 8 F N 3.669 123.250 119.950 -0.614 0.000 2.518 8 F HA 0.572 5.090 4.527 -0.014 0.000 0.323 8 F C -1.199 174.188 175.800 -0.688 0.000 1.129 8 F CA -1.095 56.641 58.000 -0.440 0.000 0.920 8 F CB 1.054 39.959 39.000 -0.159 0.000 1.160 8 F HN 0.200 nan 8.300 nan 0.000 0.440 9 F N 0.768 120.734 119.950 0.027 0.000 2.529 9 F HA 0.634 5.073 4.527 -0.147 0.000 0.320 9 F C -0.079 175.600 175.800 -0.201 0.000 1.118 9 F CA -0.898 56.974 58.000 -0.213 0.000 0.915 9 F CB 2.339 41.236 39.000 -0.172 0.000 1.161 9 F HN 0.200 nan 8.300 nan 0.000 0.445 10 T N 1.634 116.083 114.554 -0.175 0.000 2.812 10 T HA 0.545 4.795 4.350 -0.165 0.000 0.282 10 T C -0.799 173.883 174.700 -0.029 0.000 0.990 10 T CA -0.924 61.144 62.100 -0.053 0.000 0.960 10 T CB 1.302 70.142 68.868 -0.047 0.000 0.948 10 T HN 0.559 nan 8.240 nan 0.000 0.438 11 S N 1.842 117.637 115.700 0.159 0.000 2.473 11 S HA 0.767 5.138 4.470 -0.165 0.000 0.307 11 S C -0.614 174.108 174.600 0.204 0.000 1.094 11 S CA -0.828 57.540 58.200 0.280 0.000 1.070 11 S CB 1.477 64.953 63.200 0.460 0.000 1.019 11 S HN 0.441 nan 8.310 nan 0.000 0.480 12 V N 3.014 123.028 119.914 0.167 0.000 2.443 12 V HA 0.515 4.535 4.120 -0.165 0.000 0.293 12 V C 0.380 176.546 176.094 0.120 0.000 1.021 12 V CA -0.755 61.618 62.300 0.123 0.000 0.848 12 V CB 1.651 33.516 31.823 0.070 0.000 0.998 12 V HN 1.102 nan 8.190 nan 0.000 0.424 13 S N 5.463 121.241 115.700 0.130 0.000 2.572 13 S HA 0.496 4.866 4.470 -0.165 0.000 0.279 13 S C 0.005 174.642 174.600 0.063 0.000 1.341 13 S CA -0.543 57.723 58.200 0.110 0.000 1.043 13 S CB 0.592 63.879 63.200 0.145 0.000 0.887 13 S HN 0.720 nan 8.310 nan 0.000 0.516 14 R N 1.708 122.240 120.500 0.054 0.000 2.639 14 R HA 0.305 4.545 4.340 -0.165 0.000 0.273 14 R C -3.118 173.201 176.300 0.031 0.000 1.732 14 R CA -1.532 54.587 56.100 0.032 0.000 1.586 14 R CB 1.087 31.405 30.300 0.031 0.000 1.263 14 R HN 0.459 nan 8.270 nan 0.000 0.615 15 P HA 0.048 nan 4.420 nan 0.000 0.266 15 P C 0.838 178.150 177.300 0.020 0.000 1.215 15 P CA 0.792 63.911 63.100 0.031 0.000 0.763 15 P CB 0.988 32.708 31.700 0.034 0.000 0.806 16 G N 3.566 112.378 108.800 0.020 0.000 2.179 16 G HA2 -0.317 3.544 3.960 -0.165 0.000 0.260 16 G HA3 -0.317 3.544 3.960 -0.165 0.000 0.260 16 G C 0.675 175.583 174.900 0.012 0.000 0.977 16 G CA -0.187 44.922 45.100 0.015 0.000 0.641 16 G HN 0.566 nan 8.290 nan 0.000 0.533 17 R N -0.148 120.361 120.500 0.015 0.000 2.690 17 R HA 0.497 4.738 4.340 -0.165 0.000 0.419 17 R C 1.252 177.563 176.300 0.017 0.000 1.090 17 R CA 0.472 56.580 56.100 0.013 0.000 1.064 17 R CB 0.610 30.916 30.300 0.010 0.000 1.391 17 R HN 1.403 nan 8.270 nan 0.000 0.586 18 G N 1.012 109.824 108.800 0.020 0.000 2.484 18 G HA2 -0.229 3.632 3.960 -0.165 0.000 0.225 18 G HA3 -0.229 3.632 3.960 -0.165 0.000 0.225 18 G C -0.695 174.225 174.900 0.033 0.000 1.250 18 G CA -0.797 44.317 45.100 0.023 0.000 0.926 18 G HN 0.166 nan 8.290 nan 0.000 0.581 19 E N 1.815 122.038 120.200 0.037 0.000 2.408 19 E HA 0.359 4.610 4.350 -0.165 0.000 0.259 19 E C -1.939 174.701 176.600 0.067 0.000 1.110 19 E CA -0.931 55.499 56.400 0.050 0.000 0.929 19 E CB 0.142 29.873 29.700 0.052 0.000 0.971 19 E HN 0.287 nan 8.360 nan 0.000 0.438 20 P HA 0.084 nan 4.420 nan 0.000 0.271 20 P C -0.165 177.218 177.300 0.138 0.000 1.218 20 P CA -0.236 62.933 63.100 0.114 0.000 0.780 20 P CB 0.456 32.242 31.700 0.144 0.000 0.901 21 R N 2.313 122.890 120.500 0.128 0.000 2.491 21 R HA 0.388 4.629 4.340 -0.165 0.000 0.283 21 R C -1.359 175.080 176.300 0.232 0.000 1.072 21 R CA 0.140 56.318 56.100 0.130 0.000 1.048 21 R CB -0.769 29.575 30.300 0.073 0.000 0.983 21 R HN 0.411 nan 8.270 nan 0.000 0.450 22 F N 5.464 125.464 119.950 0.083 0.000 2.539 22 F HA 0.562 4.998 4.527 -0.152 0.000 0.318 22 F C -1.232 174.652 175.800 0.139 0.000 1.135 22 F CA -0.985 57.092 58.000 0.129 0.000 0.915 22 F CB 1.204 40.317 39.000 0.189 0.000 1.176 22 F HN 0.409 nan 8.300 nan 0.000 0.440 23 I N 5.473 125.786 120.570 -0.428 0.000 2.466 23 I HA 0.688 4.759 4.170 -0.165 0.000 0.289 23 I C -0.851 174.977 176.117 -0.482 0.000 1.026 23 I CA -0.910 60.213 61.300 -0.295 0.000 1.078 23 I CB 1.900 39.804 38.000 -0.161 0.000 1.249 23 I HN 0.750 nan 8.210 nan 0.000 0.429 24 A N 6.276 128.973 122.820 -0.206 0.000 2.355 24 A HA 0.886 5.106 4.320 -0.165 0.000 0.317 24 A C -0.786 176.733 177.584 -0.109 0.000 1.094 24 A CA -0.575 51.361 52.037 -0.167 0.000 0.764 24 A CB 1.756 20.836 19.000 0.133 0.000 1.230 24 A HN 0.597 nan 8.150 nan 0.000 0.448 25 V N -0.347 119.476 119.914 -0.153 0.000 2.876 25 V HA 0.997 5.018 4.120 -0.165 0.000 0.312 25 V C 0.035 176.080 176.094 -0.081 0.000 1.085 25 V CA -0.075 62.152 62.300 -0.122 0.000 0.945 25 V CB 1.522 33.284 31.823 -0.103 0.000 1.017 25 V HN 1.495 nan 8.190 nan 0.000 0.428 26 G N 1.921 110.528 108.800 -0.322 0.000 2.495 26 G HA2 0.728 4.588 3.960 -0.165 0.000 0.318 26 G HA3 0.728 4.588 3.960 -0.165 0.000 0.318 26 G C -2.046 172.610 174.900 -0.407 0.000 1.257 26 G CA -0.705 44.087 45.100 -0.514 0.000 0.962 26 G HN 0.724 nan 8.290 nan 0.000 0.483 27 Y N 0.076 120.461 120.300 0.141 0.000 2.477 27 Y HA 0.518 5.024 4.550 -0.073 0.000 0.347 27 Y C -0.179 176.023 175.900 0.502 0.000 0.981 27 Y CA -0.764 57.581 58.100 0.407 0.000 1.033 27 Y CB 2.945 41.603 38.460 0.331 0.000 1.245 27 Y HN 0.384 nan 8.280 nan 0.000 0.455 28 V N 4.242 124.529 119.914 0.621 0.000 2.384 28 V HA 0.282 4.303 4.120 -0.165 0.000 0.287 28 V C -0.189 176.146 176.094 0.402 0.000 1.020 28 V CA -0.766 61.757 62.300 0.372 0.000 0.850 28 V CB 1.037 32.953 31.823 0.155 0.000 0.987 28 V HN 0.985 nan 8.190 nan 0.000 0.436 29 D N 3.293 123.892 120.400 0.330 0.000 3.740 29 D HA -0.254 4.287 4.640 -0.165 0.000 0.147 29 D C 0.583 177.081 176.300 0.329 0.000 0.885 29 D CA 1.937 56.109 54.000 0.287 0.000 1.051 29 D CB -0.305 40.680 40.800 0.308 0.000 0.480 29 D HN 0.720 nan 8.370 nan 0.000 0.469 30 D N 0.693 121.321 120.400 0.380 0.000 2.358 30 D HA 0.130 4.670 4.640 -0.165 0.000 0.224 30 D C -0.228 176.507 176.300 0.725 0.000 1.123 30 D CA 0.406 54.675 54.000 0.448 0.000 0.833 30 D CB 0.215 41.171 40.800 0.261 0.000 0.946 30 D HN 0.061 nan 8.370 nan 0.000 0.505 31 T N 0.951 115.922 114.554 0.694 0.000 2.770 31 T HA 0.167 4.418 4.350 -0.165 0.000 0.283 31 T C 0.045 174.995 174.700 0.418 0.000 0.988 31 T CA -0.524 61.902 62.100 0.543 0.000 0.957 31 T CB 2.457 71.603 68.868 0.462 0.000 0.930 31 T HN -0.050 nan 8.240 nan 0.000 0.443 32 Q N 2.331 122.172 119.800 0.068 0.000 2.332 32 Q HA 0.283 4.523 4.340 -0.165 0.000 0.263 32 Q C -0.113 175.820 176.000 -0.112 0.000 0.979 32 Q CA -0.096 55.434 55.803 -0.455 0.000 0.885 32 Q CB 0.358 28.734 28.738 -0.603 0.000 1.218 32 Q HN 0.827 nan 8.270 nan 0.000 0.405 33 F N 2.057 121.824 119.950 -0.305 0.000 2.819 33 F HA 0.298 4.721 4.527 -0.173 0.000 0.325 33 F C -0.471 175.198 175.800 -0.217 0.000 1.041 33 F CA -0.439 57.344 58.000 -0.361 0.000 1.184 33 F CB 0.299 38.959 39.000 -0.567 0.000 1.019 33 F HN 0.164 nan 8.300 nan 0.000 0.590 34 V N 0.673 120.155 119.914 -0.719 0.000 3.007 34 V HA 0.866 4.886 4.120 -0.165 0.000 0.311 34 V C -0.837 175.108 176.094 -0.249 0.000 1.120 34 V CA -1.210 60.880 62.300 -0.351 0.000 0.980 34 V CB 1.850 33.519 31.823 -0.257 0.000 1.033 34 V HN 0.548 nan 8.190 nan 0.000 0.429 35 R N 1.874 122.320 120.500 -0.090 0.000 2.774 35 R HA 0.876 5.116 4.340 -0.165 0.000 0.272 35 R C -1.938 174.431 176.300 0.116 0.000 1.000 35 R CA -0.638 55.436 56.100 -0.043 0.000 0.906 35 R CB 2.132 32.376 30.300 -0.094 0.000 1.227 35 R HN 0.824 nan 8.270 nan 0.000 0.468 36 F N 1.164 121.089 119.950 -0.041 0.000 2.569 36 F HA 0.490 4.914 4.527 -0.170 0.000 0.312 36 F C -1.731 174.071 175.800 0.004 0.000 1.109 36 F CA -0.730 57.279 58.000 0.014 0.000 0.919 36 F CB 2.434 41.492 39.000 0.096 0.000 1.211 36 F HN 0.773 nan 8.300 nan 0.000 0.446 37 D N 2.256 122.296 120.400 -0.599 0.000 2.757 37 D HA 0.241 4.781 4.640 -0.165 0.000 0.249 37 D C 0.320 176.211 176.300 -0.681 0.000 1.168 37 D CA -0.158 53.578 54.000 -0.439 0.000 0.870 37 D CB 2.154 42.809 40.800 -0.241 0.000 1.411 37 D HN 0.464 nan 8.370 nan 0.000 0.525 38 S N 2.300 117.797 115.700 -0.338 0.000 2.447 38 S HA -0.114 4.257 4.470 -0.165 0.000 0.233 38 S C 0.948 175.469 174.600 -0.132 0.000 1.006 38 S CA 0.654 58.748 58.200 -0.176 0.000 0.957 38 S CB 0.074 63.364 63.200 0.150 0.000 0.773 38 S HN 0.425 nan 8.310 nan 0.000 0.507 39 D N 1.879 122.204 120.400 -0.124 0.000 2.350 39 D HA 0.434 4.975 4.640 -0.165 0.000 0.213 39 D C 0.853 177.088 176.300 -0.109 0.000 1.031 39 D CA 0.419 54.369 54.000 -0.084 0.000 0.861 39 D CB 0.147 40.914 40.800 -0.055 0.000 0.926 39 D HN 0.574 nan 8.370 nan 0.000 0.520 40 A N 0.247 122.964 122.820 -0.171 0.000 2.313 40 A HA 0.554 4.775 4.320 -0.165 0.000 0.261 40 A C 1.510 179.019 177.584 -0.126 0.000 1.090 40 A CA 0.308 52.253 52.037 -0.154 0.000 0.807 40 A CB 0.614 19.501 19.000 -0.189 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.281 123.044 122.820 -0.094 0.000 1.929 41 A HA -0.003 4.218 4.320 -0.165 0.000 0.216 41 A C 2.381 179.931 177.584 -0.057 0.000 1.176 41 A CA 2.144 54.142 52.037 -0.065 0.000 0.628 41 A CB -1.015 17.953 19.000 -0.054 0.000 0.816 41 A HN 1.601 nan 8.150 nan 0.000 0.444 42 S N -1.962 113.696 115.700 -0.070 0.000 2.406 42 S HA -0.128 4.242 4.470 -0.165 0.000 0.228 42 S C 0.903 175.503 174.600 -0.000 0.000 1.020 42 S CA 1.134 59.309 58.200 -0.041 0.000 0.965 42 S CB -0.222 62.946 63.200 -0.054 0.000 0.798 42 S HN 0.514 nan 8.310 nan 0.000 0.488 43 Q N 0.278 120.070 119.800 -0.014 0.000 2.494 43 Q HA -0.125 4.116 4.340 -0.165 0.000 0.266 43 Q C -0.744 175.448 176.000 0.320 0.000 1.053 43 Q CA 0.970 56.847 55.803 0.123 0.000 1.029 43 Q CB -1.464 27.345 28.738 0.119 0.000 1.423 43 Q HN 0.690 nan 8.270 nan 0.000 0.516 44 R N -0.352 120.304 120.500 0.259 0.000 2.807 44 R HA 0.565 4.806 4.340 -0.165 0.000 0.276 44 R C 0.321 176.859 176.300 0.397 0.000 0.979 44 R CA -1.304 54.959 56.100 0.272 0.000 0.928 44 R CB 0.913 31.273 30.300 0.101 0.000 1.191 44 R HN 0.137 nan 8.270 nan 0.000 0.471 45 M N 1.582 121.393 119.600 0.352 0.000 2.249 45 M HA 0.043 4.423 4.480 -0.165 0.000 0.340 45 M C -0.516 175.884 176.300 0.167 0.000 1.166 45 M CA 1.319 56.815 55.300 0.327 0.000 1.115 45 M CB 0.352 33.129 32.600 0.295 0.000 1.606 45 M HN 0.403 nan 8.290 nan 0.000 0.448 46 E N 5.790 126.021 120.200 0.053 0.000 2.317 46 E HA 0.499 4.749 4.350 -0.165 0.000 0.270 46 E C -2.586 173.882 176.600 -0.220 0.000 0.885 46 E CA -2.136 54.126 56.400 -0.230 0.000 0.760 46 E CB 1.626 31.226 29.700 -0.167 0.000 1.227 46 E HN 0.469 nan 8.360 nan 0.000 0.434 47 P HA 0.119 nan 4.420 nan 0.000 0.271 47 P C -0.247 176.958 177.300 -0.158 0.000 1.216 47 P CA -0.243 62.761 63.100 -0.159 0.000 0.776 47 P CB 0.967 32.535 31.700 -0.220 0.000 0.881 48 R N 0.779 121.185 120.500 -0.157 0.000 2.549 48 R HA 0.478 4.719 4.340 -0.165 0.000 0.344 48 R C 0.145 176.326 176.300 -0.199 0.000 0.979 48 R CA -0.269 55.725 56.100 -0.177 0.000 1.140 48 R CB 0.717 30.903 30.300 -0.190 0.000 1.377 48 R HN 0.548 nan 8.270 nan 0.000 0.541 49 A N 1.396 124.035 122.820 -0.300 0.000 2.475 49 A HA 0.618 4.839 4.320 -0.165 0.000 0.301 49 A C -2.137 175.183 177.584 -0.440 0.000 1.059 49 A CA -1.251 50.531 52.037 -0.425 0.000 0.710 49 A CB 1.953 20.459 19.000 -0.822 0.000 1.288 49 A HN -0.181 nan 8.150 nan 0.000 0.408 50 P HA -0.083 nan 4.420 nan 0.000 0.222 50 P C 1.239 178.518 177.300 -0.035 0.000 1.153 50 P CA 1.055 64.094 63.100 -0.100 0.000 0.798 50 P CB -0.105 31.598 31.700 0.005 0.000 0.796 51 W N -0.536 120.783 121.300 0.033 0.000 2.595 51 W HA 0.078 4.632 4.660 -0.176 0.000 0.257 51 W C 1.250 177.791 176.519 0.036 0.000 1.267 51 W CA -0.143 57.217 57.345 0.024 0.000 1.300 51 W CB -1.337 28.120 29.460 -0.005 0.000 1.120 51 W HN -0.136 nan 8.180 nan 0.000 0.618 52 I N 1.694 122.126 120.570 -0.229 0.000 3.427 52 I HA -0.051 4.020 4.170 -0.165 0.000 0.288 52 I C 2.133 178.383 176.117 0.222 0.000 1.249 52 I CA 0.832 62.087 61.300 -0.074 0.000 1.421 52 I CB -0.259 37.565 38.000 -0.294 0.000 1.086 52 I HN -0.133 nan 8.210 nan 0.000 0.448 53 E N 0.097 120.393 120.200 0.161 0.000 2.331 53 E HA -0.225 4.026 4.350 -0.165 0.000 0.199 53 E C 1.306 178.053 176.600 0.246 0.000 1.008 53 E CA 0.566 57.095 56.400 0.214 0.000 0.843 53 E CB -0.098 29.636 29.700 0.058 0.000 0.761 53 E HN 0.532 nan 8.360 nan 0.000 0.507 54 Q N 0.383 120.299 119.800 0.193 0.000 2.444 54 Q HA -0.045 4.195 4.340 -0.165 0.000 0.206 54 Q C 1.503 177.595 176.000 0.153 0.000 0.948 54 Q CA 0.469 56.368 55.803 0.161 0.000 0.946 54 Q CB 0.246 29.063 28.738 0.132 0.000 1.027 54 Q HN 0.323 nan 8.270 nan 0.000 0.513 55 E N 0.462 120.753 120.200 0.151 0.000 2.106 55 E HA -0.009 4.241 4.350 -0.165 0.000 0.192 55 E C 0.770 177.427 176.600 0.095 0.000 0.984 55 E CA 1.043 57.431 56.400 -0.020 0.000 0.806 55 E CB 0.054 29.425 29.700 -0.547 0.000 0.750 55 E HN 0.373 nan 8.360 nan 0.000 0.458 56 G N 0.627 109.591 108.800 0.273 0.000 2.662 56 G HA2 -0.156 3.704 3.960 -0.165 0.000 0.686 56 G HA3 -0.156 3.704 3.960 -0.165 0.000 0.686 56 G C -2.129 172.980 174.900 0.350 0.000 1.271 56 G CA -0.246 45.025 45.100 0.284 0.000 0.816 56 G HN -0.086 nan 8.290 nan 0.000 0.608 57 P HA -0.064 nan 4.420 nan 0.000 0.218 57 P C 1.403 178.838 177.300 0.226 0.000 1.149 57 P CA 1.401 64.679 63.100 0.296 0.000 0.817 57 P CB 0.163 31.982 31.700 0.198 0.000 0.785 58 E N -0.483 119.821 120.200 0.174 0.000 2.058 58 E HA -0.213 4.038 4.350 -0.165 0.000 0.194 58 E C 2.073 178.736 176.600 0.106 0.000 0.997 58 E CA 1.226 57.704 56.400 0.130 0.000 0.801 58 E CB -0.986 28.792 29.700 0.130 0.000 0.746 58 E HN 0.236 nan 8.360 nan 0.000 0.450 59 Y N -0.415 119.862 120.300 -0.039 0.000 2.070 59 Y HA -0.260 4.189 4.550 -0.169 0.000 0.280 59 Y C 2.244 178.001 175.900 -0.238 0.000 1.148 59 Y CA 2.377 60.354 58.100 -0.205 0.000 1.125 59 Y CB -0.817 37.413 38.460 -0.383 0.000 0.975 59 Y HN 0.072 nan 8.280 nan 0.000 0.492 60 W N 0.689 122.111 121.300 0.203 0.000 2.358 60 W HA -0.190 4.367 4.660 -0.171 0.000 0.303 60 W C 2.198 178.706 176.519 -0.018 0.000 1.208 60 W CA 1.013 58.406 57.345 0.080 0.000 1.274 60 W CB -0.461 29.084 29.460 0.143 0.000 1.138 60 W HN 0.076 nan 8.180 nan 0.000 0.515 61 D N -0.477 120.043 120.400 0.201 0.000 2.097 61 D HA -0.139 4.402 4.640 -0.165 0.000 0.195 61 D C 2.393 178.694 176.300 0.001 0.000 0.989 61 D CA 1.881 55.940 54.000 0.099 0.000 0.827 61 D CB -1.151 39.701 40.800 0.085 0.000 0.966 61 D HN 0.208 nan 8.370 nan 0.000 0.456 62 G N 0.735 109.496 108.800 -0.065 0.000 2.408 62 G HA2 -0.213 3.647 3.960 -0.165 0.000 0.217 62 G HA3 -0.213 3.647 3.960 -0.165 0.000 0.217 62 G C 1.517 176.290 174.900 -0.212 0.000 1.150 62 G CA 0.420 45.440 45.100 -0.134 0.000 0.776 62 G HN 0.130 nan 8.290 nan 0.000 0.542 63 E N 0.583 120.592 120.200 -0.319 0.000 2.106 63 E HA -0.066 4.185 4.350 -0.165 0.000 0.192 63 E C 2.749 179.240 176.600 -0.182 0.000 0.984 63 E CA 1.135 57.340 56.400 -0.326 0.000 0.806 63 E CB -0.778 28.640 29.700 -0.470 0.000 0.750 63 E HN 0.311 nan 8.360 nan 0.000 0.458 64 T N 1.232 115.743 114.554 -0.072 0.000 2.708 64 T HA -0.145 4.106 4.350 -0.165 0.000 0.266 64 T C 1.935 176.555 174.700 -0.134 0.000 1.037 64 T CA 1.188 63.252 62.100 -0.061 0.000 1.146 64 T CB -0.082 68.821 68.868 0.059 0.000 0.865 64 T HN 0.118 nan 8.240 nan 0.000 0.435 65 R N 0.963 121.405 120.500 -0.097 0.000 2.091 65 R HA -0.095 4.146 4.340 -0.165 0.000 0.238 65 R C 2.338 178.560 176.300 -0.129 0.000 1.136 65 R CA 1.482 57.525 56.100 -0.095 0.000 0.959 65 R CB -0.053 30.206 30.300 -0.069 0.000 0.856 65 R HN 0.356 nan 8.270 nan 0.000 0.437 66 K N -0.463 119.846 120.400 -0.153 0.000 2.062 66 K HA -0.055 4.165 4.320 -0.165 0.000 0.205 66 K C 1.968 178.461 176.600 -0.178 0.000 1.051 66 K CA 0.943 57.152 56.287 -0.131 0.000 0.941 66 K CB -0.138 32.271 32.500 -0.152 0.000 0.719 66 K HN 0.031 nan 8.250 nan 0.000 0.440 67 V N 1.843 121.556 119.914 -0.335 0.000 2.515 67 V HA -0.227 3.793 4.120 -0.165 0.000 0.250 67 V C 1.724 177.522 176.094 -0.493 0.000 1.058 67 V CA 1.760 63.790 62.300 -0.449 0.000 1.064 67 V CB -0.165 31.369 31.823 -0.481 0.000 0.675 67 V HN 0.235 nan 8.190 nan 0.000 0.461 68 K N -0.175 119.946 120.400 -0.465 0.000 2.155 68 K HA 0.015 4.236 4.320 -0.165 0.000 0.203 68 K C 2.195 178.656 176.600 -0.233 0.000 1.052 68 K CA 1.236 57.311 56.287 -0.354 0.000 0.948 68 K CB -0.322 32.059 32.500 -0.199 0.000 0.728 68 K HN 0.538 nan 8.250 nan 0.000 0.448 69 A N 0.705 123.429 122.820 -0.160 0.000 1.930 69 A HA -0.164 4.056 4.320 -0.165 0.000 0.217 69 A C 1.596 179.109 177.584 -0.118 0.000 1.175 69 A CA 1.387 53.357 52.037 -0.111 0.000 0.627 69 A CB -0.612 18.344 19.000 -0.073 0.000 0.815 69 A HN 0.236 nan 8.150 nan 0.000 0.443 70 H N -0.621 118.274 119.070 -0.291 0.000 2.319 70 H HA -0.093 4.364 4.556 -0.166 0.000 0.299 70 H C 2.635 177.621 175.328 -0.571 0.000 1.092 70 H CA 1.681 57.540 56.048 -0.316 0.000 1.302 70 H CB -0.397 29.167 29.762 -0.330 0.000 1.373 70 H HN 0.475 nan 8.280 nan 0.000 0.497 71 S N -0.328 114.846 115.700 -0.878 0.000 2.374 71 S HA -0.218 4.153 4.470 -0.165 0.000 0.227 71 S C 2.034 176.374 174.600 -0.433 0.000 1.037 71 S CA 1.371 58.858 58.200 -1.188 0.000 1.024 71 S CB -0.044 62.743 63.200 -0.689 0.000 0.861 71 S HN 0.368 nan 8.310 nan 0.000 0.456 72 Q N 0.374 120.024 119.800 -0.250 0.000 2.119 72 Q HA -0.021 4.220 4.340 -0.165 0.000 0.201 72 Q C 2.389 178.336 176.000 -0.089 0.000 0.972 72 Q CA 1.629 57.356 55.803 -0.126 0.000 0.847 72 Q CB -1.411 27.268 28.738 -0.098 0.000 0.903 72 Q HN 0.578 nan 8.270 nan 0.000 0.433 73 T N 0.785 115.283 114.554 -0.093 0.000 2.684 73 T HA -0.147 4.104 4.350 -0.165 0.000 0.267 73 T C 1.639 176.303 174.700 -0.059 0.000 1.036 73 T CA 1.304 63.355 62.100 -0.081 0.000 1.148 73 T CB -0.299 68.503 68.868 -0.109 0.000 0.863 73 T HN 0.422 nan 8.240 nan 0.000 0.436 74 H N 0.531 119.559 119.070 -0.071 0.000 2.387 74 H HA 0.039 4.497 4.556 -0.163 0.000 0.299 74 H C 2.697 178.044 175.328 0.033 0.000 1.090 74 H CA 1.170 57.240 56.048 0.037 0.000 1.332 74 H CB -0.044 29.790 29.762 0.120 0.000 1.386 74 H HN 0.225 nan 8.280 nan 0.000 0.516 75 R N 0.946 121.501 120.500 0.091 0.000 2.096 75 R HA -0.130 4.111 4.340 -0.165 0.000 0.240 75 R C 2.222 178.527 176.300 0.010 0.000 1.139 75 R CA 1.588 57.718 56.100 0.050 0.000 0.952 75 R CB -0.129 30.180 30.300 0.015 0.000 0.854 75 R HN 0.072 nan 8.270 nan 0.000 0.436 76 V N 1.131 121.030 119.914 -0.025 0.000 2.453 76 V HA -0.184 3.836 4.120 -0.165 0.000 0.247 76 V C 1.675 177.714 176.094 -0.092 0.000 1.048 76 V CA 1.829 64.094 62.300 -0.058 0.000 1.049 76 V CB -0.479 31.303 31.823 -0.067 0.000 0.672 76 V HN 0.317 nan 8.190 nan 0.000 0.457 77 D N 0.434 120.781 120.400 -0.088 0.000 2.123 77 D HA -0.165 4.376 4.640 -0.165 0.000 0.196 77 D C 2.146 178.355 176.300 -0.151 0.000 0.992 77 D CA 1.279 55.201 54.000 -0.130 0.000 0.833 77 D CB -0.327 40.425 40.800 -0.080 0.000 0.954 77 D HN 0.323 nan 8.370 nan 0.000 0.455 78 L N 0.439 121.637 121.223 -0.043 0.000 2.013 78 L HA -0.154 4.087 4.340 -0.165 0.000 0.212 78 L C 2.572 179.403 176.870 -0.065 0.000 1.073 78 L CA 1.653 56.492 54.840 -0.002 0.000 0.753 78 L CB -0.728 41.391 42.059 0.100 0.000 0.890 78 L HN 0.118 nan 8.230 nan 0.000 0.432 79 G N -1.244 107.511 108.800 -0.074 0.000 2.418 79 G HA2 -0.224 3.637 3.960 -0.165 0.000 0.217 79 G HA3 -0.224 3.637 3.960 -0.165 0.000 0.217 79 G C 1.553 176.330 174.900 -0.205 0.000 1.158 79 G CA 1.220 46.261 45.100 -0.098 0.000 0.771 79 G HN 0.317 nan 8.290 nan 0.000 0.545 80 T N 1.439 115.812 114.554 -0.301 0.000 2.708 80 T HA -0.060 4.191 4.350 -0.165 0.000 0.266 80 T C 2.437 176.641 174.700 -0.826 0.000 1.037 80 T CA 1.045 62.818 62.100 -0.545 0.000 1.146 80 T CB -0.251 68.272 68.868 -0.575 0.000 0.865 80 T HN 0.131 nan 8.240 nan 0.000 0.435 81 L N 0.348 121.169 121.223 -0.670 0.000 2.083 81 L HA -0.033 4.208 4.340 -0.165 0.000 0.209 81 L C 2.879 179.611 176.870 -0.230 0.000 1.083 81 L CA 1.233 55.723 54.840 -0.584 0.000 0.752 81 L CB -0.431 41.059 42.059 -0.949 0.000 0.899 81 L HN 0.125 nan 8.230 nan 0.000 0.433 82 R N -0.019 120.369 120.500 -0.187 0.000 2.091 82 R HA -0.171 4.070 4.340 -0.165 0.000 0.238 82 R C 2.247 178.536 176.300 -0.018 0.000 1.136 82 R CA 1.580 57.649 56.100 -0.051 0.000 0.959 82 R CB -0.578 29.698 30.300 -0.039 0.000 0.856 82 R HN 0.450 nan 8.270 nan 0.000 0.437 83 G N -0.378 108.361 108.800 -0.102 0.000 2.418 83 G HA2 -0.262 3.599 3.960 -0.165 0.000 0.217 83 G HA3 -0.262 3.599 3.960 -0.165 0.000 0.217 83 G C 0.988 175.896 174.900 0.012 0.000 1.158 83 G CA 0.613 45.673 45.100 -0.066 0.000 0.771 83 G HN 0.295 nan 8.290 nan 0.000 0.545 84 Y N -0.252 119.964 120.300 -0.140 0.000 2.224 84 Y HA -0.017 4.433 4.550 -0.166 0.000 0.289 84 Y C 2.015 177.709 175.900 -0.344 0.000 1.146 84 Y CA 0.074 58.006 58.100 -0.280 0.000 1.182 84 Y CB -0.742 37.462 38.460 -0.427 0.000 0.983 84 Y HN 0.315 nan 8.280 nan 0.000 0.524 85 Y N -0.316 120.067 120.300 0.138 0.000 2.493 85 Y HA 0.141 4.592 4.550 -0.164 0.000 0.275 85 Y C 0.879 176.822 175.900 0.072 0.000 1.183 85 Y CA -0.405 57.763 58.100 0.113 0.000 1.258 85 Y CB -0.497 38.056 38.460 0.156 0.000 1.108 85 Y HN 0.048 nan 8.280 nan 0.000 0.521 86 N N 1.605 120.393 118.700 0.146 0.000 2.714 86 N HA -0.244 4.397 4.740 -0.165 0.000 0.252 86 N C -0.734 174.841 175.510 0.108 0.000 1.014 86 N CA 0.610 53.720 53.050 0.099 0.000 0.735 86 N CB -0.784 37.749 38.487 0.076 0.000 0.924 86 N HN 0.501 nan 8.380 nan 0.000 0.540 87 Q N -0.437 119.430 119.800 0.113 0.000 2.221 87 Q HA 0.476 4.717 4.340 -0.165 0.000 0.242 87 Q C 0.483 176.547 176.000 0.106 0.000 0.940 87 Q CA -0.467 55.404 55.803 0.113 0.000 0.896 87 Q CB 1.025 29.806 28.738 0.072 0.000 1.226 87 Q HN 0.503 nan 8.270 nan 0.000 0.463 88 S N -0.307 115.469 115.700 0.126 0.000 2.614 88 S HA 0.064 4.435 4.470 -0.165 0.000 0.265 88 S C 0.685 175.357 174.600 0.120 0.000 1.303 88 S CA -0.607 57.654 58.200 0.101 0.000 1.000 88 S CB 1.154 64.403 63.200 0.082 0.000 0.935 88 S HN 0.777 nan 8.310 nan 0.000 0.551 89 E N 0.464 120.714 120.200 0.084 0.000 2.274 89 E HA -0.027 4.224 4.350 -0.165 0.000 0.194 89 E C 2.068 178.716 176.600 0.080 0.000 0.996 89 E CA 0.678 57.127 56.400 0.081 0.000 0.840 89 E CB -0.363 29.368 29.700 0.052 0.000 0.772 89 E HN 0.819 nan 8.360 nan 0.000 0.491 90 A N 0.897 123.757 122.820 0.067 0.000 1.930 90 A HA 0.011 4.232 4.320 -0.165 0.000 0.217 90 A C 1.435 179.032 177.584 0.021 0.000 1.175 90 A CA 1.207 53.269 52.037 0.041 0.000 0.627 90 A CB -0.504 18.514 19.000 0.030 0.000 0.815 90 A HN 0.265 nan 8.150 nan 0.000 0.443 91 G N -0.942 107.873 108.800 0.026 0.000 2.476 91 G HA2 0.424 4.285 3.960 -0.165 0.000 0.286 91 G HA3 0.424 4.285 3.960 -0.165 0.000 0.286 91 G C -0.169 174.593 174.900 -0.230 0.000 1.177 91 G CA 0.367 45.398 45.100 -0.114 0.000 0.870 91 G HN 0.286 nan 8.290 nan 0.000 0.528 92 S N 0.182 115.689 115.700 -0.322 0.000 2.475 92 S HA 0.471 4.842 4.470 -0.165 0.000 0.281 92 S C -0.333 173.982 174.600 -0.475 0.000 1.198 92 S CA -0.763 57.291 58.200 -0.243 0.000 1.063 92 S CB 0.061 63.185 63.200 -0.126 0.000 0.972 92 S HN 0.571 nan 8.310 nan 0.000 0.486 93 H N 2.118 121.206 119.070 0.030 0.000 2.797 93 H HA 0.523 4.979 4.556 -0.167 0.000 0.362 93 H C -0.561 174.792 175.328 0.042 0.000 1.183 93 H CA -0.642 55.405 56.048 -0.003 0.000 1.197 93 H CB 1.866 31.672 29.762 0.073 0.000 1.835 93 H HN 0.503 nan 8.280 nan 0.000 0.567 94 T N 1.575 116.207 114.554 0.129 0.000 2.881 94 T HA 0.335 4.586 4.350 -0.165 0.000 0.290 94 T C -0.323 174.501 174.700 0.207 0.000 1.000 94 T CA -0.571 61.604 62.100 0.125 0.000 0.978 94 T CB 1.716 70.608 68.868 0.040 0.000 0.997 94 T HN 0.158 nan 8.240 nan 0.000 0.443 95 V N 3.652 123.702 119.914 0.227 0.000 2.581 95 V HA 0.538 4.558 4.120 -0.165 0.000 0.303 95 V C -0.462 175.680 176.094 0.080 0.000 1.041 95 V CA -0.646 61.755 62.300 0.169 0.000 0.907 95 V CB 1.941 33.879 31.823 0.191 0.000 0.994 95 V HN 0.838 nan 8.190 nan 0.000 0.442 96 Q N 3.386 123.167 119.800 -0.030 0.000 2.397 96 Q HA 0.673 4.914 4.340 -0.165 0.000 0.275 96 Q C -0.902 175.091 176.000 -0.012 0.000 1.090 96 Q CA -0.752 55.075 55.803 0.040 0.000 0.809 96 Q CB 3.234 32.023 28.738 0.085 0.000 1.362 96 Q HN 0.629 nan 8.270 nan 0.000 0.431 97 R N 2.200 122.802 120.500 0.169 0.000 2.673 97 R HA 0.636 4.877 4.340 -0.165 0.000 0.281 97 R C -1.741 174.730 176.300 0.284 0.000 0.991 97 R CA -0.588 55.669 56.100 0.262 0.000 0.896 97 R CB 1.755 32.336 30.300 0.469 0.000 1.201 97 R HN 0.635 nan 8.270 nan 0.000 0.457 98 M N 4.960 124.655 119.600 0.158 0.000 2.378 98 M HA 0.340 4.720 4.480 -0.165 0.000 0.289 98 M C -2.093 174.278 176.300 0.119 0.000 1.136 98 M CA -0.607 54.671 55.300 -0.036 0.000 0.917 98 M CB 1.925 34.428 32.600 -0.161 0.000 1.669 98 M HN 0.737 nan 8.290 nan 0.000 0.461 99 Y N 1.640 122.038 120.300 0.163 0.000 2.644 99 Y HA 0.967 5.424 4.550 -0.154 0.000 0.338 99 Y C -0.371 175.712 175.900 0.304 0.000 1.119 99 Y CA -0.358 57.923 58.100 0.302 0.000 1.060 99 Y CB 1.157 39.859 38.460 0.405 0.000 1.294 99 Y HN 0.935 nan 8.280 nan 0.000 0.472 100 G N -0.768 108.273 108.800 0.401 0.000 2.344 100 G HA2 0.467 4.328 3.960 -0.165 0.000 0.282 100 G HA3 0.467 4.328 3.960 -0.165 0.000 0.282 100 G C -1.647 172.988 174.900 -0.441 0.000 1.281 100 G CA -0.392 44.816 45.100 0.181 0.000 0.877 100 G HN 1.702 nan 8.290 nan 0.000 0.494 101 c N -0.990 117.433 118.600 -0.295 0.000 3.170 101 c HA 0.873 5.344 4.570 -0.165 0.000 0.319 101 c C -1.551 172.498 174.090 -0.069 0.000 1.260 101 c CA -1.228 54.938 56.329 -0.271 0.000 1.374 101 c CB 1.624 44.142 42.510 0.012 0.000 1.739 101 c HN 0.786 nan 8.230 nan 0.000 0.479 102 D N 1.168 121.527 120.400 -0.069 0.000 2.252 102 D HA 0.628 5.168 4.640 -0.165 0.000 0.245 102 D C -0.109 176.123 176.300 -0.113 0.000 1.009 102 D CA -0.131 53.860 54.000 -0.015 0.000 0.870 102 D CB 2.150 42.969 40.800 0.032 0.000 1.251 102 D HN 0.931 nan 8.370 nan 0.000 0.460 103 V N -1.378 118.504 119.914 -0.053 0.000 2.769 103 V HA 0.933 4.954 4.120 -0.165 0.000 0.312 103 V C 0.638 176.729 176.094 -0.005 0.000 1.058 103 V CA -0.598 61.679 62.300 -0.039 0.000 0.952 103 V CB 1.445 33.249 31.823 -0.032 0.000 1.019 103 V HN 0.520 nan 8.190 nan 0.000 0.445 104 G N 1.601 110.417 108.800 0.028 0.000 2.509 104 G HA2 0.389 4.249 3.960 -0.165 0.000 0.269 104 G HA3 0.389 4.249 3.960 -0.165 0.000 0.269 104 G C 0.932 175.917 174.900 0.141 0.000 1.416 104 G CA 0.086 45.212 45.100 0.044 0.000 1.052 104 G HN 1.501 nan 8.290 nan 0.000 0.542 105 S N -0.781 114.991 115.700 0.120 0.000 2.562 105 S HA -0.056 4.315 4.470 -0.165 0.000 0.221 105 S C 1.302 176.016 174.600 0.190 0.000 0.975 105 S CA 1.228 59.533 58.200 0.175 0.000 0.918 105 S CB -0.007 63.242 63.200 0.081 0.000 0.772 105 S HN 0.603 nan 8.310 nan 0.000 0.531 106 D N -0.697 119.797 120.400 0.158 0.000 2.349 106 D HA -0.084 4.457 4.640 -0.165 0.000 0.224 106 D C -0.013 176.434 176.300 0.244 0.000 1.029 106 D CA -0.209 53.865 54.000 0.124 0.000 0.879 106 D CB -0.809 40.039 40.800 0.080 0.000 0.906 106 D HN 0.404 nan 8.370 nan 0.000 0.528 107 W N 0.856 122.178 121.300 0.036 0.000 3.520 107 W HA -0.246 4.318 4.660 -0.160 0.000 0.305 107 W C -0.252 176.291 176.519 0.039 0.000 1.150 107 W CA -0.332 57.038 57.345 0.043 0.000 0.656 107 W CB -2.413 27.061 29.460 0.023 0.000 2.198 107 W HN 0.088 nan 8.180 nan 0.000 1.417 108 R N 0.179 120.810 120.500 0.218 0.000 2.486 108 R HA 0.424 4.665 4.340 -0.165 0.000 0.286 108 R C 0.299 176.681 176.300 0.138 0.000 0.999 108 R CA -1.255 54.946 56.100 0.168 0.000 0.993 108 R CB 0.505 30.889 30.300 0.140 0.000 1.084 108 R HN -0.137 nan 8.270 nan 0.000 0.487 109 F N 2.795 122.763 119.950 0.031 0.000 2.460 109 F HA -0.203 4.225 4.527 -0.165 0.000 0.413 109 F C 0.556 176.372 175.800 0.026 0.000 0.967 109 F CA 0.422 58.429 58.000 0.013 0.000 1.122 109 F CB 0.372 39.369 39.000 -0.005 0.000 0.927 109 F HN 0.457 nan 8.300 nan 0.000 0.527 110 L N 5.745 126.503 121.223 -0.776 0.000 2.435 110 L HA 0.419 4.660 4.340 -0.165 0.000 0.195 110 L C 0.305 176.687 176.870 -0.814 0.000 1.072 110 L CA 0.833 55.335 54.840 -0.563 0.000 0.833 110 L CB -0.188 41.714 42.059 -0.261 0.000 1.081 110 L HN 0.686 nan 8.230 nan 0.000 0.485 111 R N -1.300 118.656 120.500 -0.907 0.000 2.740 111 R HA 0.604 4.845 4.340 -0.165 0.000 0.273 111 R C -1.297 174.809 176.300 -0.323 0.000 0.998 111 R CA -0.307 55.538 56.100 -0.425 0.000 0.900 111 R CB 1.792 32.073 30.300 -0.032 0.000 1.223 111 R HN 0.252 nan 8.270 nan 0.000 0.466 112 G N 1.976 110.825 108.800 0.082 0.000 2.620 112 G HA2 0.621 4.481 3.960 -0.165 0.000 0.301 112 G HA3 0.621 4.481 3.960 -0.165 0.000 0.301 112 G C -1.922 173.061 174.900 0.139 0.000 1.347 112 G CA -0.537 44.629 45.100 0.108 0.000 0.971 112 G HN 0.489 nan 8.290 nan 0.000 0.488 113 Y N -0.435 120.029 120.300 0.274 0.000 2.571 113 Y HA 0.803 5.254 4.550 -0.164 0.000 0.341 113 Y C -0.823 175.318 175.900 0.402 0.000 1.076 113 Y CA -1.535 56.728 58.100 0.271 0.000 1.029 113 Y CB 2.144 40.722 38.460 0.198 0.000 1.308 113 Y HN 0.680 nan 8.280 nan 0.000 0.461 114 H N 2.305 121.665 119.070 0.483 0.000 3.179 114 H HA 0.332 4.792 4.556 -0.160 0.000 0.331 114 H C -1.936 173.712 175.328 0.533 0.000 1.013 114 H CA -0.503 55.860 56.048 0.525 0.000 1.430 114 H CB 1.958 32.001 29.762 0.469 0.000 1.895 114 H HN 1.015 nan 8.280 nan 0.000 0.468 115 Q N 4.038 124.019 119.800 0.302 0.000 2.501 115 Q HA 0.405 4.646 4.340 -0.165 0.000 0.288 115 Q C -1.877 174.374 176.000 0.417 0.000 1.051 115 Q CA -1.238 54.826 55.803 0.434 0.000 0.788 115 Q CB 3.247 32.192 28.738 0.346 0.000 1.469 115 Q HN 0.457 nan 8.270 nan 0.000 0.416 116 Y N -0.172 120.348 120.300 0.368 0.000 2.470 116 Y HA 0.699 5.153 4.550 -0.160 0.000 0.341 116 Y C -1.832 174.288 175.900 0.366 0.000 1.021 116 Y CA -0.394 57.934 58.100 0.380 0.000 1.025 116 Y CB 2.376 41.127 38.460 0.484 0.000 1.266 116 Y HN 0.979 nan 8.280 nan 0.000 0.448 117 A N 4.355 127.379 122.820 0.340 0.000 2.401 117 A HA 0.684 4.905 4.320 -0.165 0.000 0.310 117 A C -2.573 175.209 177.584 0.329 0.000 1.075 117 A CA -0.600 51.647 52.037 0.349 0.000 0.746 117 A CB 1.170 20.293 19.000 0.206 0.000 1.277 117 A HN 0.661 nan 8.150 nan 0.000 0.425 118 Y N 1.364 121.782 120.300 0.198 0.000 2.331 118 Y HA 0.437 4.887 4.550 -0.167 0.000 0.334 118 Y C -0.296 175.633 175.900 0.048 0.000 0.960 118 Y CA -1.049 57.102 58.100 0.085 0.000 1.130 118 Y CB 1.005 39.480 38.460 0.025 0.000 1.164 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.498 124.720 120.400 -0.296 0.000 2.723 119 D HA -0.173 4.368 4.640 -0.165 0.000 0.236 119 D C 1.157 177.393 176.300 -0.107 0.000 1.138 119 D CA 1.857 55.679 54.000 -0.296 0.000 0.676 119 D CB -1.180 39.304 40.800 -0.526 0.000 1.069 119 D HN 1.250 nan 8.370 nan 0.000 0.430 120 G N -0.255 108.535 108.800 -0.017 0.000 2.168 120 G HA2 -0.363 3.498 3.960 -0.165 0.000 0.263 120 G HA3 -0.363 3.498 3.960 -0.165 0.000 0.263 120 G C 0.257 175.187 174.900 0.049 0.000 0.977 120 G CA 1.158 46.270 45.100 0.020 0.000 0.659 120 G HN 0.761 nan 8.290 nan 0.000 0.533 121 K N -0.132 120.314 120.400 0.076 0.000 2.340 121 K HA 0.634 4.855 4.320 -0.165 0.000 0.244 121 K C -1.050 175.665 176.600 0.191 0.000 0.973 121 K CA -1.153 55.200 56.287 0.110 0.000 0.828 121 K CB 1.739 34.289 32.500 0.083 0.000 1.226 121 K HN -0.117 nan 8.250 nan 0.000 0.437 122 D N 1.368 121.878 120.400 0.184 0.000 2.533 122 D HA -0.075 4.466 4.640 -0.165 0.000 0.236 122 D C -0.204 176.279 176.300 0.306 0.000 1.137 122 D CA 0.535 54.676 54.000 0.234 0.000 0.867 122 D CB 0.285 41.188 40.800 0.172 0.000 1.170 122 D HN 0.608 nan 8.370 nan 0.000 0.474 123 Y N 2.883 123.338 120.300 0.257 0.000 2.583 123 Y HA 0.370 4.819 4.550 -0.167 0.000 0.270 123 Y C 0.213 176.201 175.900 0.147 0.000 1.113 123 Y CA 0.044 58.288 58.100 0.239 0.000 1.307 123 Y CB 0.617 39.295 38.460 0.364 0.000 1.369 123 Y HN 0.423 nan 8.280 nan 0.000 0.506 124 I N 0.725 121.454 120.570 0.265 0.000 2.802 124 I HA 0.693 4.764 4.170 -0.165 0.000 0.298 124 I C -1.745 174.635 176.117 0.439 0.000 1.176 124 I CA -1.034 60.357 61.300 0.152 0.000 1.025 124 I CB 2.106 40.006 38.000 -0.166 0.000 1.243 124 I HN 0.192 nan 8.210 nan 0.000 0.424 125 A N 5.774 128.892 122.820 0.498 0.000 2.515 125 A HA 0.665 4.885 4.320 -0.165 0.000 0.298 125 A C -1.830 176.121 177.584 0.612 0.000 1.059 125 A CA -0.544 51.840 52.037 0.578 0.000 0.698 125 A CB 1.652 20.872 19.000 0.367 0.000 1.289 125 A HN 0.650 nan 8.150 nan 0.000 0.404 126 L N 1.379 122.894 121.223 0.487 0.000 2.380 126 L HA 0.386 4.627 4.340 -0.165 0.000 0.273 126 L C 0.436 177.329 176.870 0.039 0.000 1.138 126 L CA 0.293 55.108 54.840 -0.041 0.000 0.832 126 L CB 0.306 42.261 42.059 -0.173 0.000 1.124 126 L HN 0.706 nan 8.230 nan 0.000 0.454 127 K N 3.275 123.638 120.400 -0.062 0.000 2.180 127 K HA 0.053 4.273 4.320 -0.165 0.000 0.251 127 K C 0.926 177.541 176.600 0.025 0.000 1.014 127 K CA -0.315 55.978 56.287 0.011 0.000 0.913 127 K CB 0.507 33.003 32.500 -0.007 0.000 1.008 127 K HN 0.666 nan 8.250 nan 0.000 0.490 128 E N 1.479 121.713 120.200 0.058 0.000 2.097 128 E HA -0.245 4.005 4.350 -0.165 0.000 0.196 128 E C 1.122 177.763 176.600 0.068 0.000 1.000 128 E CA 1.932 58.378 56.400 0.077 0.000 0.804 128 E CB 0.022 29.762 29.700 0.066 0.000 0.740 128 E HN 0.615 nan 8.360 nan 0.000 0.454 129 D N 0.081 120.502 120.400 0.034 0.000 2.378 129 D HA -0.167 4.374 4.640 -0.165 0.000 0.222 129 D C 1.187 177.486 176.300 -0.001 0.000 0.980 129 D CA 0.378 54.393 54.000 0.024 0.000 0.907 129 D CB -0.533 40.272 40.800 0.009 0.000 0.899 129 D HN 0.331 nan 8.370 nan 0.000 0.527 130 L N -2.000 119.204 121.223 -0.032 0.000 4.179 130 L HA -0.308 3.933 4.340 -0.165 0.000 0.418 130 L C 1.286 178.057 176.870 -0.165 0.000 1.168 130 L CA 0.852 55.634 54.840 -0.097 0.000 0.972 130 L CB -1.946 40.098 42.059 -0.025 0.000 2.005 130 L HN 0.120 nan 8.230 nan 0.000 0.935 131 R N -0.841 119.562 120.500 -0.161 0.000 2.369 131 R HA 0.234 4.474 4.340 -0.165 0.000 0.210 131 R C 0.875 177.056 176.300 -0.198 0.000 0.881 131 R CA 0.782 56.798 56.100 -0.141 0.000 1.031 131 R CB 0.766 31.032 30.300 -0.057 0.000 1.184 131 R HN 0.546 nan 8.270 nan 0.000 0.581 132 S N -1.161 114.387 115.700 -0.254 0.000 2.740 132 S HA 0.582 4.953 4.470 -0.165 0.000 0.300 132 S C -1.312 173.084 174.600 -0.340 0.000 1.147 132 S CA -0.965 57.115 58.200 -0.199 0.000 0.871 132 S CB 1.324 64.516 63.200 -0.014 0.000 1.173 132 S HN 0.170 nan 8.310 nan 0.000 0.510 133 W N -0.109 121.248 121.300 0.095 0.000 2.864 133 W HA 0.603 5.161 4.660 -0.169 0.000 0.343 133 W C -0.740 175.814 176.519 0.060 0.000 1.109 133 W CA -0.564 56.843 57.345 0.104 0.000 1.192 133 W CB 2.138 31.664 29.460 0.110 0.000 1.426 133 W HN 0.556 nan 8.180 nan 0.000 0.529 134 T N 2.423 117.164 114.554 0.312 0.000 2.772 134 T HA 0.644 4.895 4.350 -0.165 0.000 0.288 134 T C -0.427 174.340 174.700 0.112 0.000 0.994 134 T CA -0.443 61.759 62.100 0.171 0.000 0.951 134 T CB 0.801 69.755 68.868 0.145 0.000 0.933 134 T HN 0.475 nan 8.240 nan 0.000 0.447 135 A N 2.285 125.110 122.820 0.008 0.000 2.288 135 A HA 0.806 5.027 4.320 -0.165 0.000 0.320 135 A C 1.109 178.624 177.584 -0.116 0.000 1.217 135 A CA -0.573 51.383 52.037 -0.135 0.000 0.840 135 A CB 0.693 19.548 19.000 -0.242 0.000 1.179 135 A HN 0.924 nan 8.150 nan 0.000 0.504 136 A N 2.658 125.403 122.820 -0.125 0.000 1.821 136 A HA 0.128 4.349 4.320 -0.165 0.000 0.215 136 A C 0.811 178.358 177.584 -0.060 0.000 1.214 136 A CA 1.546 53.556 52.037 -0.046 0.000 0.608 136 A CB -0.649 18.365 19.000 0.023 0.000 0.862 136 A HN 0.730 nan 8.150 nan 0.000 0.448 137 D N -1.976 118.377 120.400 -0.078 0.000 2.447 137 D HA 0.326 4.866 4.640 -0.165 0.000 0.265 137 D C 0.897 177.120 176.300 -0.129 0.000 1.250 137 D CA -0.291 53.690 54.000 -0.031 0.000 1.046 137 D CB 0.169 41.037 40.800 0.113 0.000 1.095 137 D HN 0.134 nan 8.370 nan 0.000 0.555 138 M N 0.489 120.024 119.600 -0.108 0.000 2.200 138 M HA 0.034 4.415 4.480 -0.165 0.000 0.265 138 M C 1.642 177.763 176.300 -0.298 0.000 1.066 138 M CA 1.256 56.451 55.300 -0.175 0.000 1.127 138 M CB -0.648 31.879 32.600 -0.122 0.000 1.379 138 M HN 0.463 nan 8.290 nan 0.000 0.420 139 A N -0.345 122.280 122.820 -0.325 0.000 1.940 139 A HA -0.018 4.203 4.320 -0.165 0.000 0.219 139 A C 2.253 179.517 177.584 -0.534 0.000 1.176 139 A CA 1.920 53.652 52.037 -0.509 0.000 0.631 139 A CB -1.317 17.287 19.000 -0.660 0.000 0.814 139 A HN 0.583 nan 8.150 nan 0.000 0.446 140 A N -1.285 121.200 122.820 -0.558 0.000 2.168 140 A HA -0.036 4.184 4.320 -0.165 0.000 0.215 140 A C 1.931 179.093 177.584 -0.704 0.000 1.152 140 A CA 1.177 52.661 52.037 -0.922 0.000 0.716 140 A CB -0.260 18.042 19.000 -1.163 0.000 0.794 140 A HN 0.508 nan 8.150 nan 0.000 0.465 141 Q N -0.661 118.782 119.800 -0.596 0.000 2.245 141 Q HA -0.067 4.174 4.340 -0.165 0.000 0.201 141 Q C 1.905 177.356 176.000 -0.914 0.000 0.955 141 Q CA 1.703 57.084 55.803 -0.704 0.000 0.870 141 Q CB -0.996 27.389 28.738 -0.589 0.000 0.945 141 Q HN 0.597 nan 8.270 nan 0.000 0.461 142 T N 1.059 115.196 114.554 -0.695 0.000 2.746 142 T HA -0.105 4.146 4.350 -0.165 0.000 0.267 142 T C 1.862 176.260 174.700 -0.503 0.000 1.039 142 T CA 1.838 63.602 62.100 -0.560 0.000 1.142 142 T CB -0.190 68.275 68.868 -0.672 0.000 0.866 142 T HN 0.330 nan 8.240 nan 0.000 0.444 143 T N 1.593 115.783 114.554 -0.607 0.000 2.674 143 T HA -0.075 4.176 4.350 -0.165 0.000 0.265 143 T C 1.967 176.111 174.700 -0.927 0.000 1.039 143 T CA 1.286 62.917 62.100 -0.781 0.000 1.150 143 T CB -0.208 68.167 68.868 -0.822 0.000 0.864 143 T HN 0.385 nan 8.240 nan 0.000 0.427 144 K N 0.318 120.258 120.400 -0.766 0.000 2.034 144 K HA -0.230 3.991 4.320 -0.165 0.000 0.214 144 K C 2.109 178.585 176.600 -0.207 0.000 1.051 144 K CA 1.885 57.868 56.287 -0.507 0.000 0.931 144 K CB -0.245 32.045 32.500 -0.351 0.000 0.715 144 K HN 0.615 nan 8.250 nan 0.000 0.446 145 H N -0.443 118.490 119.070 -0.229 0.000 2.353 145 H HA -0.070 4.387 4.556 -0.165 0.000 0.300 145 H C 2.177 177.437 175.328 -0.113 0.000 1.090 145 H CA 1.254 57.220 56.048 -0.136 0.000 1.327 145 H CB 0.122 29.802 29.762 -0.136 0.000 1.383 145 H HN 0.172 nan 8.280 nan 0.000 0.508 146 K N 0.191 120.570 120.400 -0.036 0.000 2.044 146 K HA -0.204 4.017 4.320 -0.165 0.000 0.210 146 K C 1.740 178.416 176.600 0.127 0.000 1.049 146 K CA 1.567 57.855 56.287 0.002 0.000 0.927 146 K CB -0.050 32.425 32.500 -0.042 0.000 0.713 146 K HN 0.330 nan 8.250 nan 0.000 0.443 147 W N 1.299 122.459 121.300 -0.233 0.000 2.467 147 W HA -0.021 4.538 4.660 -0.169 0.000 0.275 147 W C 1.673 178.133 176.519 -0.099 0.000 1.239 147 W CA 0.484 57.664 57.345 -0.275 0.000 1.266 147 W CB -0.461 28.604 29.460 -0.659 0.000 1.112 147 W HN 0.215 nan 8.180 nan 0.000 0.576 148 E N -0.226 120.075 120.200 0.168 0.000 2.107 148 E HA -0.082 4.169 4.350 -0.165 0.000 0.191 148 E C 2.319 178.873 176.600 -0.076 0.000 0.982 148 E CA 1.273 57.765 56.400 0.153 0.000 0.809 148 E CB -0.247 29.551 29.700 0.163 0.000 0.756 148 E HN 0.097 nan 8.360 nan 0.000 0.459 149 A N 1.002 123.759 122.820 -0.106 0.000 1.968 149 A HA 0.066 4.287 4.320 -0.165 0.000 0.217 149 A C 2.161 179.514 177.584 -0.386 0.000 1.169 149 A CA 1.274 53.175 52.037 -0.226 0.000 0.638 149 A CB -0.149 18.793 19.000 -0.098 0.000 0.812 149 A HN 0.239 nan 8.150 nan 0.000 0.446 150 A N -1.474 121.212 122.820 -0.224 0.000 2.307 150 A HA 0.266 4.487 4.320 -0.165 0.000 0.218 150 A C 0.455 177.982 177.584 -0.094 0.000 1.228 150 A CA 0.152 52.098 52.037 -0.151 0.000 0.857 150 A CB -0.606 18.358 19.000 -0.061 0.000 0.897 150 A HN 0.573 nan 8.150 nan 0.000 0.495 151 H N -1.408 117.701 119.070 0.065 0.000 2.604 151 H HA -0.135 4.321 4.556 -0.166 0.000 0.321 151 H C 1.128 176.488 175.328 0.054 0.000 1.132 151 H CA 0.663 56.754 56.048 0.071 0.000 1.129 151 H CB -2.068 27.714 29.762 0.033 0.000 1.526 151 H HN 0.294 nan 8.280 nan 0.000 0.415 152 V N -0.276 119.722 119.914 0.139 0.000 2.548 152 V HA -0.205 3.816 4.120 -0.165 0.000 0.249 152 V C 2.579 178.762 176.094 0.148 0.000 1.055 152 V CA 1.907 64.227 62.300 0.035 0.000 1.065 152 V CB -0.463 31.215 31.823 -0.242 0.000 0.681 152 V HN 0.710 nan 8.190 nan 0.000 0.462 153 A N -0.085 122.912 122.820 0.294 0.000 1.930 153 A HA -0.210 4.010 4.320 -0.165 0.000 0.217 153 A C 2.116 179.693 177.584 -0.010 0.000 1.175 153 A CA 1.764 53.832 52.037 0.053 0.000 0.627 153 A CB -0.431 18.470 19.000 -0.164 0.000 0.815 153 A HN 0.527 nan 8.150 nan 0.000 0.443 154 E N -0.096 120.127 120.200 0.039 0.000 2.070 154 E HA -0.238 4.013 4.350 -0.165 0.000 0.197 154 E C 2.251 178.844 176.600 -0.012 0.000 1.004 154 E CA 1.926 58.329 56.400 0.006 0.000 0.805 154 E CB -0.232 29.481 29.700 0.022 0.000 0.744 154 E HN 0.761 nan 8.360 nan 0.000 0.451 155 Q N -0.178 119.620 119.800 -0.003 0.000 2.049 155 Q HA -0.049 4.191 4.340 -0.165 0.000 0.198 155 Q C 2.300 178.284 176.000 -0.027 0.000 0.971 155 Q CA 0.819 56.606 55.803 -0.025 0.000 0.833 155 Q CB -0.102 28.607 28.738 -0.049 0.000 0.896 155 Q HN 0.278 nan 8.270 nan 0.000 0.434 156 L N 0.519 121.716 121.223 -0.043 0.000 2.042 156 L HA -0.244 3.997 4.340 -0.165 0.000 0.210 156 L C 2.665 179.548 176.870 0.022 0.000 1.076 156 L CA 1.284 56.108 54.840 -0.026 0.000 0.749 156 L CB -0.220 41.801 42.059 -0.064 0.000 0.893 156 L HN 0.229 nan 8.230 nan 0.000 0.432 157 R N -0.295 120.186 120.500 -0.033 0.000 2.073 157 R HA -0.207 4.033 4.340 -0.165 0.000 0.234 157 R C 2.266 178.505 176.300 -0.102 0.000 1.134 157 R CA 1.501 57.556 56.100 -0.073 0.000 0.952 157 R CB -0.302 29.943 30.300 -0.092 0.000 0.850 157 R HN 0.420 nan 8.270 nan 0.000 0.433 158 A N 0.259 123.042 122.820 -0.061 0.000 1.917 158 A HA -0.268 3.952 4.320 -0.165 0.000 0.219 158 A C 2.037 179.612 177.584 -0.015 0.000 1.182 158 A CA 1.704 53.711 52.037 -0.050 0.000 0.633 158 A CB -1.000 17.989 19.000 -0.019 0.000 0.819 158 A HN 0.666 nan 8.150 nan 0.000 0.448 159 Y N 0.411 120.667 120.300 -0.074 0.000 2.114 159 Y HA -0.144 4.305 4.550 -0.169 0.000 0.284 159 Y C 1.954 177.843 175.900 -0.018 0.000 1.143 159 Y CA 1.979 60.056 58.100 -0.039 0.000 1.135 159 Y CB -0.383 38.041 38.460 -0.059 0.000 0.980 159 Y HN 0.205 nan 8.280 nan 0.000 0.499 160 L N 0.033 121.181 121.223 -0.124 0.000 2.141 160 L HA -0.167 4.073 4.340 -0.165 0.000 0.209 160 L C 2.171 178.888 176.870 -0.256 0.000 1.094 160 L CA 1.684 56.427 54.840 -0.163 0.000 0.763 160 L CB -0.462 41.629 42.059 0.052 0.000 0.908 160 L HN 0.284 nan 8.230 nan 0.000 0.437 161 E N -0.524 119.395 120.200 -0.468 0.000 2.318 161 E HA 0.002 4.253 4.350 -0.165 0.000 0.193 161 E C 1.630 178.058 176.600 -0.287 0.000 0.998 161 E CA 0.550 56.545 56.400 -0.675 0.000 0.859 161 E CB 0.222 29.486 29.700 -0.727 0.000 0.812 161 E HN 0.535 nan 8.360 nan 0.000 0.492 162 G N 0.454 109.133 108.800 -0.201 0.000 2.727 162 G HA2 -0.063 3.798 3.960 -0.165 0.000 0.212 162 G HA3 -0.063 3.798 3.960 -0.165 0.000 0.212 162 G C 1.268 176.130 174.900 -0.063 0.000 2.076 162 G CA 0.376 45.417 45.100 -0.098 0.000 0.744 162 G HN 0.001 nan 8.290 nan 0.000 0.775 163 T N 0.588 115.127 114.554 -0.026 0.000 2.624 163 T HA -0.321 3.929 4.350 -0.165 0.000 0.266 163 T C 2.285 176.986 174.700 0.003 0.000 1.050 163 T CA 1.873 64.024 62.100 0.085 0.000 1.163 163 T CB -0.845 68.112 68.868 0.149 0.000 0.861 163 T HN 0.400 nan 8.240 nan 0.000 0.443 164 c N 1.676 120.011 118.600 -0.442 0.000 2.393 164 c HA -0.092 4.379 4.570 -0.165 0.000 0.276 164 c C 2.949 177.019 174.090 -0.034 0.000 1.215 164 c CA 1.381 57.514 56.329 -0.326 0.000 1.743 164 c CB -1.332 40.856 42.510 -0.537 0.000 2.044 164 c HN 0.578 nan 8.230 nan 0.000 0.464 165 V N -0.903 118.991 119.914 -0.033 0.000 2.719 165 V HA -0.031 3.990 4.120 -0.165 0.000 0.252 165 V C 2.118 178.186 176.094 -0.043 0.000 1.065 165 V CA 2.134 64.436 62.300 0.003 0.000 1.086 165 V CB -1.079 30.795 31.823 0.085 0.000 0.700 165 V HN 0.600 nan 8.190 nan 0.000 0.467 166 E N -0.075 120.108 120.200 -0.027 0.000 2.077 166 E HA -0.177 4.073 4.350 -0.165 0.000 0.193 166 E C 1.828 178.257 176.600 -0.284 0.000 0.989 166 E CA 2.013 58.345 56.400 -0.114 0.000 0.800 166 E CB -0.271 29.384 29.700 -0.076 0.000 0.746 166 E HN 0.778 nan 8.360 nan 0.000 0.452 167 W N 0.527 121.683 121.300 -0.239 0.000 2.453 167 W HA -0.029 4.530 4.660 -0.168 0.000 0.289 167 W C 2.078 178.163 176.519 -0.723 0.000 1.215 167 W CA 0.121 57.176 57.345 -0.483 0.000 1.297 167 W CB -0.542 28.700 29.460 -0.362 0.000 1.113 167 W HN 0.099 nan 8.180 nan 0.000 0.551 168 L N 1.373 122.471 121.223 -0.208 0.000 1.997 168 L HA -0.249 3.992 4.340 -0.165 0.000 0.216 168 L C 2.308 178.952 176.870 -0.377 0.000 1.074 168 L CA 2.057 56.773 54.840 -0.206 0.000 0.763 168 L CB -0.874 41.117 42.059 -0.114 0.000 0.890 168 L HN -0.034 nan 8.230 nan 0.000 0.434 169 R N -0.955 119.311 120.500 -0.390 0.000 2.096 169 R HA -0.169 4.072 4.340 -0.165 0.000 0.235 169 R C 2.427 178.536 176.300 -0.319 0.000 1.127 169 R CA 1.456 57.287 56.100 -0.447 0.000 0.968 169 R CB -0.508 29.682 30.300 -0.183 0.000 0.861 169 R HN 0.448 nan 8.270 nan 0.000 0.440 170 R N 0.361 120.638 120.500 -0.373 0.000 2.083 170 R HA -0.190 4.050 4.340 -0.165 0.000 0.237 170 R C 1.754 177.924 176.300 -0.218 0.000 1.137 170 R CA 1.656 57.542 56.100 -0.357 0.000 0.951 170 R CB -0.257 29.663 30.300 -0.632 0.000 0.851 170 R HN 0.173 nan 8.270 nan 0.000 0.434 171 Y N 1.040 121.196 120.300 -0.240 0.000 2.181 171 Y HA -0.149 4.302 4.550 -0.165 0.000 0.288 171 Y C 2.243 177.778 175.900 -0.608 0.000 1.146 171 Y CA 0.868 58.753 58.100 -0.358 0.000 1.164 171 Y CB -0.768 37.483 38.460 -0.348 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.339 120.648 121.223 -0.394 0.000 2.042 172 L HA -0.213 4.028 4.340 -0.165 0.000 0.210 172 L C 2.449 179.180 176.870 -0.233 0.000 1.076 172 L CA 1.442 56.007 54.840 -0.458 0.000 0.749 172 L CB -0.472 41.151 42.059 -0.726 0.000 0.893 172 L HN 0.206 nan 8.230 nan 0.000 0.432 173 E N 0.212 120.349 120.200 -0.106 0.000 2.028 173 E HA -0.188 4.063 4.350 -0.165 0.000 0.191 173 E C 1.895 178.447 176.600 -0.080 0.000 0.988 173 E CA 1.371 57.763 56.400 -0.014 0.000 0.799 173 E CB -0.362 29.347 29.700 0.015 0.000 0.755 173 E HN 0.626 nan 8.360 nan 0.000 0.447 174 N N -0.079 118.559 118.700 -0.103 0.000 2.142 174 N HA -0.090 4.550 4.740 -0.165 0.000 0.186 174 N C 1.475 176.925 175.510 -0.100 0.000 1.023 174 N CA 0.868 53.893 53.050 -0.042 0.000 0.852 174 N CB -0.007 38.517 38.487 0.062 0.000 0.998 174 N HN 0.038 nan 8.380 nan 0.000 0.424 175 G N 0.926 109.483 108.800 -0.406 0.000 3.591 175 G HA2 0.007 3.868 3.960 -0.165 0.000 0.282 175 G HA3 0.007 3.868 3.960 -0.165 0.000 0.282 175 G C 0.899 175.529 174.900 -0.450 0.000 1.238 175 G CA -0.362 44.330 45.100 -0.680 0.000 0.993 175 G HN 0.158 nan 8.290 nan 0.000 0.542 176 K N 0.751 121.017 120.400 -0.222 0.000 2.059 176 K HA -0.215 4.005 4.320 -0.165 0.000 0.212 176 K C 1.982 178.537 176.600 -0.074 0.000 1.050 176 K CA 1.893 58.112 56.287 -0.113 0.000 0.927 176 K CB -0.056 32.420 32.500 -0.041 0.000 0.714 176 K HN 0.435 nan 8.250 nan 0.000 0.447 177 E N -0.745 119.424 120.200 -0.052 0.000 2.265 177 E HA -0.121 4.129 4.350 -0.165 0.000 0.196 177 E C 1.713 178.302 176.600 -0.018 0.000 0.996 177 E CA 1.464 57.856 56.400 -0.013 0.000 0.832 177 E CB 0.117 29.823 29.700 0.010 0.000 0.756 177 E HN 0.386 nan 8.360 nan 0.000 0.491 178 T N 0.501 115.019 114.554 -0.060 0.000 2.904 178 T HA 0.088 4.339 4.350 -0.165 0.000 0.243 178 T C 1.839 176.471 174.700 -0.113 0.000 1.024 178 T CA 0.363 62.425 62.100 -0.062 0.000 1.158 178 T CB 0.047 68.950 68.868 0.058 0.000 0.867 178 T HN 0.027 nan 8.240 nan 0.000 0.429 179 L N 0.882 122.004 121.223 -0.168 0.000 2.270 179 L HA 0.141 4.381 4.340 -0.165 0.000 0.210 179 L C 1.977 178.894 176.870 0.079 0.000 1.104 179 L CA 0.892 55.692 54.840 -0.066 0.000 0.804 179 L CB -0.362 41.529 42.059 -0.281 0.000 0.937 179 L HN 0.226 nan 8.230 nan 0.000 0.450 180 Q N 1.006 120.828 119.800 0.036 0.000 2.212 180 Q HA 0.107 4.348 4.340 -0.165 0.000 0.213 180 Q C 0.217 176.309 176.000 0.154 0.000 0.874 180 Q CA -0.213 55.672 55.803 0.137 0.000 0.965 180 Q CB 0.282 29.088 28.738 0.112 0.000 1.074 180 Q HN 0.461 nan 8.270 nan 0.000 0.473 181 R N 0.587 121.181 120.500 0.157 0.000 2.532 181 R HA 0.455 4.695 4.340 -0.165 0.000 0.272 181 R C -0.453 176.020 176.300 0.288 0.000 1.032 181 R CA -0.192 56.010 56.100 0.171 0.000 1.089 181 R CB 0.866 31.230 30.300 0.107 0.000 1.098 181 R HN -0.129 nan 8.270 nan 0.000 0.526 182 T N -0.866 113.845 114.554 0.263 0.000 2.876 182 T HA 0.324 4.574 4.350 -0.165 0.000 0.289 182 T C -0.990 173.894 174.700 0.307 0.000 1.014 182 T CA -1.076 61.232 62.100 0.347 0.000 0.986 182 T CB 1.763 70.802 68.868 0.285 0.000 1.021 182 T HN 0.522 nan 8.240 nan 0.000 0.458 183 D N 2.050 122.675 120.400 0.375 0.000 2.392 183 D HA 0.525 5.066 4.640 -0.165 0.000 0.228 183 D C 0.236 176.662 176.300 0.211 0.000 1.074 183 D CA -0.193 53.962 54.000 0.260 0.000 0.838 183 D CB 1.586 42.539 40.800 0.255 0.000 1.067 183 D HN 0.913 nan 8.370 nan 0.000 0.511 184 A N 4.114 127.019 122.820 0.142 0.000 2.445 184 A HA 0.395 4.616 4.320 -0.165 0.000 0.242 184 A C -2.147 175.442 177.584 0.007 0.000 1.075 184 A CA -0.857 51.209 52.037 0.048 0.000 0.777 184 A CB -0.136 18.910 19.000 0.077 0.000 1.013 184 A HN 0.296 nan 8.150 nan 0.000 0.493 185 P HA 0.182 nan 4.420 nan 0.000 0.268 185 P C -0.839 176.512 177.300 0.086 0.000 1.205 185 P CA 0.098 63.223 63.100 0.041 0.000 0.771 185 P CB 0.383 32.005 31.700 -0.129 0.000 0.858 186 K N 1.456 121.946 120.400 0.149 0.000 2.227 186 K HA 0.428 4.649 4.320 -0.165 0.000 0.280 186 K C 0.368 177.078 176.600 0.184 0.000 1.041 186 K CA -0.414 55.951 56.287 0.130 0.000 0.905 186 K CB 0.662 33.230 32.500 0.113 0.000 1.068 186 K HN 0.475 nan 8.250 nan 0.000 0.470 187 T N 0.117 114.770 114.554 0.164 0.000 2.885 187 T HA 0.487 4.737 4.350 -0.165 0.000 0.285 187 T C -0.458 174.414 174.700 0.287 0.000 1.019 187 T CA -0.888 61.335 62.100 0.204 0.000 1.010 187 T CB 1.367 70.295 68.868 0.101 0.000 1.022 187 T HN 0.788 nan 8.240 nan 0.000 0.466 188 H N 0.717 119.910 119.070 0.204 0.000 2.960 188 H HA 0.613 5.069 4.556 -0.167 0.000 0.323 188 H C -1.924 173.613 175.328 0.349 0.000 1.326 188 H CA -1.440 54.732 56.048 0.207 0.000 1.124 188 H CB 1.440 31.279 29.762 0.129 0.000 1.853 188 H HN 0.658 nan 8.280 nan 0.000 0.536 189 M N 1.581 121.380 119.600 0.333 0.000 2.530 189 M HA 0.378 4.759 4.480 -0.165 0.000 0.307 189 M C -0.616 176.026 176.300 0.569 0.000 1.161 189 M CA -0.710 54.844 55.300 0.423 0.000 0.903 189 M CB 2.651 35.623 32.600 0.619 0.000 1.711 189 M HN 0.867 nan 8.290 nan 0.000 0.451 190 T N -2.243 112.570 114.554 0.433 0.000 2.924 190 T HA 0.546 4.797 4.350 -0.165 0.000 0.291 190 T C -1.080 173.648 174.700 0.048 0.000 1.045 190 T CA -0.700 61.607 62.100 0.345 0.000 1.015 190 T CB 1.972 71.019 68.868 0.298 0.000 1.103 190 T HN 0.744 nan 8.240 nan 0.000 0.496 191 H N 0.878 119.816 119.070 -0.220 0.000 2.840 191 H HA 0.426 4.882 4.556 -0.166 0.000 0.340 191 H C -1.887 173.346 175.328 -0.158 0.000 1.004 191 H CA -0.346 55.411 56.048 -0.484 0.000 1.288 191 H CB 1.479 30.573 29.762 -1.115 0.000 1.607 191 H HN 0.891 nan 8.280 nan 0.000 0.522 192 H N 3.161 121.977 119.070 -0.425 0.000 2.782 192 H HA 0.498 4.954 4.556 -0.165 0.000 0.347 192 H C -1.261 173.871 175.328 -0.326 0.000 1.038 192 H CA -0.089 55.810 56.048 -0.248 0.000 1.255 192 H CB 1.421 31.082 29.762 -0.168 0.000 1.623 192 H HN 0.762 nan 8.280 nan 0.000 0.525 193 A N 4.728 127.232 122.820 -0.528 0.000 2.444 193 A HA 0.289 4.510 4.320 -0.165 0.000 0.273 193 A C 0.869 178.125 177.584 -0.546 0.000 1.136 193 A CA -0.122 51.638 52.037 -0.461 0.000 0.799 193 A CB -0.130 18.719 19.000 -0.252 0.000 1.081 193 A HN 0.666 nan 8.150 nan 0.000 0.509 194 V N 2.793 122.451 119.914 -0.426 0.000 2.270 194 V HA -0.099 3.922 4.120 -0.165 0.000 0.245 194 V C 1.537 177.455 176.094 -0.294 0.000 1.043 194 V CA 2.408 64.502 62.300 -0.344 0.000 1.014 194 V CB -0.815 30.823 31.823 -0.307 0.000 0.645 194 V HN 1.105 nan 8.190 nan 0.000 0.447 195 S N -2.206 113.311 115.700 -0.305 0.000 3.287 195 S HA 0.279 4.649 4.470 -0.165 0.000 0.324 195 S C 0.419 174.891 174.600 -0.214 0.000 1.205 195 S CA 0.032 58.084 58.200 -0.248 0.000 1.020 195 S CB 1.025 64.051 63.200 -0.290 0.000 1.398 195 S HN 0.121 nan 8.310 nan 0.000 0.679 196 D N 0.508 120.819 120.400 -0.149 0.000 2.277 196 D HA 0.045 4.586 4.640 -0.165 0.000 0.208 196 D C 1.341 177.629 176.300 -0.021 0.000 0.962 196 D CA 1.504 55.467 54.000 -0.060 0.000 0.865 196 D CB -0.196 40.605 40.800 0.001 0.000 0.939 196 D HN 0.778 nan 8.370 nan 0.000 0.510 197 H N -1.669 117.366 119.070 -0.058 0.000 2.755 197 H HA 0.376 4.833 4.556 -0.165 0.000 0.273 197 H C -0.350 174.935 175.328 -0.070 0.000 1.055 197 H CA -0.364 55.654 56.048 -0.051 0.000 1.191 197 H CB 0.096 29.834 29.762 -0.039 0.000 1.536 197 H HN 0.036 nan 8.280 nan 0.000 0.529 198 E N -0.087 119.946 120.200 -0.279 0.000 2.412 198 E HA 0.739 4.989 4.350 -0.165 0.000 0.279 198 E C -1.554 174.863 176.600 -0.305 0.000 0.984 198 E CA -1.531 54.727 56.400 -0.238 0.000 0.788 198 E CB 1.917 31.484 29.700 -0.222 0.000 1.277 198 E HN 0.196 nan 8.360 nan 0.000 0.455 199 A N 0.873 123.480 122.820 -0.355 0.000 2.539 199 A HA 0.644 4.865 4.320 -0.165 0.000 0.296 199 A C -0.846 176.411 177.584 -0.545 0.000 1.073 199 A CA -0.778 50.956 52.037 -0.505 0.000 0.700 199 A CB 2.041 20.610 19.000 -0.719 0.000 1.296 199 A HN 0.462 nan 8.150 nan 0.000 0.405 200 T N 2.354 116.597 114.554 -0.518 0.000 2.749 200 T HA 0.473 4.724 4.350 -0.165 0.000 0.295 200 T C -0.252 174.137 174.700 -0.519 0.000 0.936 200 T CA 0.145 61.977 62.100 -0.448 0.000 1.060 200 T CB -0.007 68.681 68.868 -0.301 0.000 0.904 200 T HN 0.404 nan 8.240 nan 0.000 0.500 201 L N 4.087 124.983 121.223 -0.546 0.000 2.272 201 L HA 0.522 4.763 4.340 -0.165 0.000 0.289 201 L C 0.432 177.178 176.870 -0.207 0.000 1.032 201 L CA -0.664 53.918 54.840 -0.431 0.000 0.810 201 L CB 1.230 42.939 42.059 -0.583 0.000 1.205 201 L HN 0.448 nan 8.230 nan 0.000 0.422 202 R N 3.192 123.675 120.500 -0.028 0.000 2.343 202 R HA 0.386 4.627 4.340 -0.165 0.000 0.320 202 R C -1.180 175.195 176.300 0.125 0.000 0.956 202 R CA -0.427 55.650 56.100 -0.039 0.000 0.836 202 R CB 1.552 31.602 30.300 -0.417 0.000 1.151 202 R HN 0.656 nan 8.270 nan 0.000 0.450 203 c N 6.519 125.246 118.600 0.212 0.000 2.273 203 c HA 0.546 5.017 4.570 -0.165 0.000 0.328 203 c C -0.981 173.084 174.090 -0.042 0.000 1.275 203 c CA -0.630 55.742 56.329 0.073 0.000 1.704 203 c CB -0.539 41.856 42.510 -0.191 0.000 2.326 203 c HN 0.912 nan 8.230 nan 0.000 0.517 204 W N 4.219 125.487 121.300 -0.053 0.000 2.551 204 W HA 0.620 5.177 4.660 -0.172 0.000 0.330 204 W C -0.060 176.508 176.519 0.081 0.000 1.063 204 W CA -0.445 56.907 57.345 0.011 0.000 1.222 204 W CB 1.605 30.915 29.460 -0.250 0.000 1.349 204 W HN 0.901 nan 8.180 nan 0.000 0.536 205 A N 4.746 127.846 122.820 0.467 0.000 2.311 205 A HA 0.823 5.044 4.320 -0.165 0.000 0.306 205 A C -1.347 176.608 177.584 0.617 0.000 1.189 205 A CA -0.547 51.723 52.037 0.389 0.000 0.791 205 A CB 0.483 19.557 19.000 0.123 0.000 1.172 205 A HN 0.679 nan 8.150 nan 0.000 0.481 206 L N 1.256 122.775 121.223 0.494 0.000 2.341 206 L HA 0.639 4.880 4.340 -0.165 0.000 0.267 206 L C 0.936 177.984 176.870 0.295 0.000 1.009 206 L CA -0.796 54.270 54.840 0.377 0.000 0.819 206 L CB 1.975 44.179 42.059 0.242 0.000 1.323 206 L HN 0.909 nan 8.230 nan 0.000 0.425 207 S N 1.416 117.188 115.700 0.120 0.000 3.749 207 S HA -0.196 4.175 4.470 -0.165 0.000 0.348 207 S C -0.393 174.294 174.600 0.144 0.000 1.045 207 S CA 0.617 58.858 58.200 0.070 0.000 1.051 207 S CB -1.231 62.014 63.200 0.076 0.000 0.898 207 S HN 0.514 nan 8.310 nan 0.000 0.472 208 F N -0.210 119.814 119.950 0.124 0.000 2.483 208 F HA 0.857 5.287 4.527 -0.162 0.000 0.329 208 F C -0.621 175.380 175.800 0.335 0.000 1.064 208 F CA -1.414 56.624 58.000 0.063 0.000 0.986 208 F CB 0.720 39.559 39.000 -0.268 0.000 1.218 208 F HN 0.149 nan 8.300 nan 0.000 0.484 209 Y N 2.836 123.416 120.300 0.466 0.000 2.482 209 Y HA 0.510 4.955 4.550 -0.175 0.000 0.334 209 Y C -2.950 173.275 175.900 0.542 0.000 1.091 209 Y CA -2.360 56.037 58.100 0.495 0.000 1.027 209 Y CB 2.414 41.073 38.460 0.331 0.000 1.306 209 Y HN 0.530 nan 8.280 nan 0.000 0.446 210 P HA 0.216 nan 4.420 nan 0.000 0.289 210 P C -0.137 177.108 177.300 -0.093 0.000 1.299 210 P CA 0.416 63.095 63.100 -0.700 0.000 0.766 210 P CB 0.966 32.294 31.700 -0.621 0.000 1.226 211 A N -0.896 121.644 122.820 -0.467 0.000 1.969 211 A HA -0.111 4.110 4.320 -0.165 0.000 0.218 211 A C 1.148 178.692 177.584 -0.067 0.000 1.169 211 A CA 1.070 52.738 52.037 -0.615 0.000 0.635 211 A CB -1.182 17.083 19.000 -1.224 0.000 0.810 211 A HN 0.578 nan 8.150 nan 0.000 0.445 212 E N -0.032 120.085 120.200 -0.138 0.000 2.493 212 E HA 0.328 4.579 4.350 -0.165 0.000 0.255 212 E C -0.620 175.931 176.600 -0.080 0.000 0.999 212 E CA 0.497 56.827 56.400 -0.118 0.000 0.934 212 E CB -0.129 29.465 29.700 -0.177 0.000 0.940 212 E HN 0.415 nan 8.360 nan 0.000 0.473 213 I N 3.208 123.735 120.570 -0.072 0.000 2.842 213 I HA 0.311 4.381 4.170 -0.165 0.000 0.297 213 I C -1.286 174.769 176.117 -0.103 0.000 1.380 213 I CA -0.349 60.881 61.300 -0.116 0.000 1.018 213 I CB 2.223 40.026 38.000 -0.327 0.000 1.311 213 I HN 0.402 nan 8.210 nan 0.000 0.439 214 T N 7.291 121.787 114.554 -0.098 0.000 2.770 214 T HA 0.581 4.832 4.350 -0.165 0.000 0.283 214 T C -1.023 173.631 174.700 -0.076 0.000 0.988 214 T CA -0.320 61.736 62.100 -0.074 0.000 0.957 214 T CB 1.246 70.079 68.868 -0.058 0.000 0.930 214 T HN 0.296 nan 8.240 nan 0.000 0.443 215 L N 4.635 125.818 121.223 -0.067 0.000 2.372 215 L HA 0.706 4.946 4.340 -0.165 0.000 0.274 215 L C -0.121 176.720 176.870 -0.049 0.000 0.988 215 L CA -0.061 54.731 54.840 -0.079 0.000 0.833 215 L CB 1.394 43.407 42.059 -0.077 0.000 1.236 215 L HN 0.874 nan 8.230 nan 0.000 0.410 216 T N -0.189 114.331 114.554 -0.057 0.000 2.903 216 T HA 0.629 4.880 4.350 -0.165 0.000 0.299 216 T C -1.018 173.691 174.700 0.015 0.000 1.093 216 T CA -0.679 61.437 62.100 0.027 0.000 1.002 216 T CB 1.056 69.942 68.868 0.031 0.000 1.127 216 T HN 0.421 nan 8.240 nan 0.000 0.488 217 W N 0.627 122.010 121.300 0.138 0.000 2.627 217 W HA 0.655 5.215 4.660 -0.167 0.000 0.339 217 W C 0.124 176.745 176.519 0.170 0.000 1.058 217 W CA -0.559 56.907 57.345 0.201 0.000 1.223 217 W CB 1.909 31.491 29.460 0.203 0.000 1.389 217 W HN 0.683 nan 8.180 nan 0.000 0.541 218 Q N 1.791 121.892 119.800 0.501 0.000 2.413 218 Q HA 0.526 4.766 4.340 -0.165 0.000 0.276 218 Q C -0.931 175.157 176.000 0.146 0.000 1.099 218 Q CA -1.342 54.609 55.803 0.246 0.000 0.814 218 Q CB 3.089 31.913 28.738 0.143 0.000 1.379 218 Q HN 0.370 nan 8.270 nan 0.000 0.436 219 R N 1.561 122.015 120.500 -0.077 0.000 2.409 219 R HA 0.181 4.422 4.340 -0.165 0.000 0.313 219 R C -1.079 175.116 176.300 -0.175 0.000 0.953 219 R CA -0.167 55.715 56.100 -0.364 0.000 0.849 219 R CB 0.664 30.581 30.300 -0.637 0.000 1.171 219 R HN 0.664 nan 8.270 nan 0.000 0.458 220 D N 3.469 123.795 120.400 -0.124 0.000 2.882 220 D HA -0.189 4.352 4.640 -0.165 0.000 0.229 220 D C 0.711 177.003 176.300 -0.013 0.000 1.167 220 D CA 2.006 55.978 54.000 -0.046 0.000 0.759 220 D CB -1.042 39.727 40.800 -0.050 0.000 1.088 220 D HN 1.078 nan 8.370 nan 0.000 0.425 221 G N -1.019 107.789 108.800 0.013 0.000 2.148 221 G HA2 -0.314 3.547 3.960 -0.165 0.000 0.254 221 G HA3 -0.314 3.547 3.960 -0.165 0.000 0.254 221 G C -0.147 174.742 174.900 -0.019 0.000 0.981 221 G CA 0.418 45.526 45.100 0.015 0.000 0.670 221 G HN 0.401 nan 8.290 nan 0.000 0.528 222 E N 1.298 121.484 120.200 -0.022 0.000 2.166 222 E HA 0.434 4.685 4.350 -0.165 0.000 0.275 222 E C -0.455 176.140 176.600 -0.009 0.000 0.941 222 E CA -0.649 55.736 56.400 -0.024 0.000 0.784 222 E CB 1.187 30.871 29.700 -0.027 0.000 1.115 222 E HN 0.437 nan 8.360 nan 0.000 0.399 223 D N 1.801 122.196 120.400 -0.010 0.000 2.382 223 D HA 0.031 4.572 4.640 -0.165 0.000 0.245 223 D C 0.326 176.654 176.300 0.048 0.000 1.120 223 D CA 0.105 54.116 54.000 0.018 0.000 0.890 223 D CB 0.781 41.577 40.800 -0.006 0.000 1.201 223 D HN 0.075 nan 8.370 nan 0.000 0.433 224 Q N 1.392 121.253 119.800 0.101 0.000 2.302 224 Q HA 0.089 4.330 4.340 -0.165 0.000 0.332 224 Q C 0.647 176.707 176.000 0.101 0.000 0.913 224 Q CA -0.058 55.811 55.803 0.110 0.000 1.098 224 Q CB 0.596 29.442 28.738 0.179 0.000 1.236 224 Q HN 0.514 nan 8.270 nan 0.000 0.436 225 T N 0.283 114.878 114.554 0.069 0.000 2.684 225 T HA -0.228 4.023 4.350 -0.165 0.000 0.267 225 T C 1.726 176.453 174.700 0.044 0.000 1.036 225 T CA 1.501 63.634 62.100 0.055 0.000 1.148 225 T CB 0.153 69.038 68.868 0.029 0.000 0.863 225 T HN 0.274 nan 8.240 nan 0.000 0.436 226 Q N 0.737 120.557 119.800 0.033 0.000 2.291 226 Q HA -0.078 4.162 4.340 -0.165 0.000 0.206 226 Q C 0.981 176.996 176.000 0.025 0.000 0.976 226 Q CA 1.051 56.868 55.803 0.023 0.000 0.875 226 Q CB 0.127 28.876 28.738 0.018 0.000 0.927 226 Q HN 0.449 nan 8.270 nan 0.000 0.450 227 D N -0.800 119.623 120.400 0.038 0.000 2.501 227 D HA 0.105 4.646 4.640 -0.165 0.000 0.224 227 D C -0.657 175.658 176.300 0.025 0.000 1.202 227 D CA 0.139 54.156 54.000 0.028 0.000 0.829 227 D CB 0.844 41.665 40.800 0.034 0.000 1.023 227 D HN 0.005 nan 8.370 nan 0.000 0.499 228 T N 0.820 115.407 114.554 0.054 0.000 2.779 228 T HA 0.187 4.438 4.350 -0.165 0.000 0.280 228 T C -0.056 174.686 174.700 0.069 0.000 0.987 228 T CA -0.535 61.616 62.100 0.085 0.000 0.966 228 T CB 2.590 71.570 68.868 0.186 0.000 0.933 228 T HN -0.052 nan 8.240 nan 0.000 0.442 229 E N 2.856 123.109 120.200 0.088 0.000 2.194 229 E HA 0.374 4.625 4.350 -0.165 0.000 0.284 229 E C -1.243 175.370 176.600 0.022 0.000 1.035 229 E CA -0.644 55.801 56.400 0.076 0.000 0.836 229 E CB 0.480 30.278 29.700 0.163 0.000 1.070 229 E HN 0.292 nan 8.360 nan 0.000 0.401 230 L N 6.525 127.676 121.223 -0.121 0.000 2.349 230 L HA 0.317 4.558 4.340 -0.165 0.000 0.278 230 L C -0.869 175.761 176.870 -0.400 0.000 0.996 230 L CA -0.861 53.850 54.840 -0.215 0.000 0.825 230 L CB 1.581 43.585 42.059 -0.091 0.000 1.243 230 L HN 0.386 nan 8.230 nan 0.000 0.412 231 V N 1.453 120.940 119.914 -0.712 0.000 2.863 231 V HA 0.515 4.536 4.120 -0.165 0.000 0.307 231 V C 0.334 176.222 176.094 -0.344 0.000 1.061 231 V CA -0.874 61.045 62.300 -0.636 0.000 1.024 231 V CB 1.286 32.521 31.823 -0.981 0.000 1.049 231 V HN 0.895 nan 8.190 nan 0.000 0.471 232 E N 1.594 121.661 120.200 -0.221 0.000 2.452 232 E HA 0.073 4.324 4.350 -0.165 0.000 0.261 232 E C -0.081 176.480 176.600 -0.064 0.000 0.987 232 E CA -0.198 56.133 56.400 -0.115 0.000 0.926 232 E CB 0.496 30.149 29.700 -0.079 0.000 0.934 232 E HN 0.889 nan 8.360 nan 0.000 0.452 233 T N 5.413 119.965 114.554 -0.003 0.000 2.908 233 T HA 0.025 4.276 4.350 -0.165 0.000 0.301 233 T C 0.100 174.877 174.700 0.128 0.000 1.019 233 T CA 0.338 62.499 62.100 0.102 0.000 1.152 233 T CB 0.063 68.994 68.868 0.106 0.000 0.966 233 T HN 0.455 nan 8.240 nan 0.000 0.540 234 R N 3.308 123.922 120.500 0.190 0.000 2.686 234 R HA 0.547 4.788 4.340 -0.165 0.000 0.283 234 R C -3.260 173.145 176.300 0.175 0.000 0.978 234 R CA -2.472 53.728 56.100 0.167 0.000 0.897 234 R CB 1.523 31.887 30.300 0.107 0.000 1.192 234 R HN 0.266 nan 8.270 nan 0.000 0.457 235 P HA 0.058 nan 4.420 nan 0.000 0.276 235 P C 0.010 177.212 177.300 -0.163 0.000 1.235 235 P CA -0.071 62.911 63.100 -0.196 0.000 0.772 235 P CB 1.626 33.241 31.700 -0.141 0.000 0.871 236 A N 3.252 125.920 122.820 -0.253 0.000 2.067 236 A HA 0.266 4.487 4.320 -0.165 0.000 0.217 236 A C 1.698 179.207 177.584 -0.126 0.000 1.156 236 A CA 1.469 53.419 52.037 -0.144 0.000 0.683 236 A CB -1.148 17.769 19.000 -0.139 0.000 0.808 236 A HN 0.688 nan 8.150 nan 0.000 0.455 237 G N -0.167 108.533 108.800 -0.166 0.000 2.218 237 G HA2 -0.249 3.611 3.960 -0.165 0.000 0.216 237 G HA3 -0.249 3.611 3.960 -0.165 0.000 0.216 237 G C 0.358 175.191 174.900 -0.111 0.000 0.994 237 G CA 0.789 45.819 45.100 -0.115 0.000 0.637 237 G HN 0.806 nan 8.290 nan 0.000 0.505 238 D N -0.212 120.111 120.400 -0.129 0.000 2.440 238 D HA 0.449 4.989 4.640 -0.165 0.000 0.216 238 D C 1.683 177.915 176.300 -0.114 0.000 1.150 238 D CA 0.646 54.586 54.000 -0.099 0.000 0.832 238 D CB -0.182 40.572 40.800 -0.077 0.000 0.992 238 D HN 1.585 nan 8.370 nan 0.000 0.502 239 G N 0.107 108.804 108.800 -0.172 0.000 2.194 239 G HA2 -0.260 3.601 3.960 -0.165 0.000 0.236 239 G HA3 -0.260 3.601 3.960 -0.165 0.000 0.236 239 G C 0.553 175.335 174.900 -0.196 0.000 0.987 239 G CA 0.411 45.416 45.100 -0.160 0.000 0.635 239 G HN 0.805 nan 8.290 nan 0.000 0.520 240 T N -1.527 112.876 114.554 -0.251 0.000 2.884 240 T HA 0.801 5.052 4.350 -0.165 0.000 0.277 240 T C -0.136 174.173 174.700 -0.652 0.000 0.976 240 T CA -0.609 61.345 62.100 -0.243 0.000 0.956 240 T CB 1.951 70.765 68.868 -0.089 0.000 1.113 240 T HN 0.473 nan 8.240 nan 0.000 0.554 241 F N -0.484 119.208 119.950 -0.430 0.000 2.603 241 F HA 0.578 4.955 4.527 -0.249 0.000 0.317 241 F C 0.180 175.442 175.800 -0.897 0.000 1.066 241 F CA -0.992 56.617 58.000 -0.652 0.000 0.941 241 F CB 2.539 41.090 39.000 -0.748 0.000 1.291 241 F HN 0.569 nan 8.300 nan 0.000 0.472 242 Q N 1.432 121.130 119.800 -0.170 0.000 2.397 242 Q HA 0.624 4.865 4.340 -0.165 0.000 0.275 242 Q C -1.404 174.848 176.000 0.419 0.000 1.090 242 Q CA -1.264 54.662 55.803 0.204 0.000 0.809 242 Q CB 3.808 32.709 28.738 0.270 0.000 1.362 242 Q HN 0.524 nan 8.270 nan 0.000 0.431 243 K N 1.607 122.348 120.400 0.568 0.000 2.551 243 K HA 0.513 4.733 4.320 -0.165 0.000 0.269 243 K C -1.869 174.882 176.600 0.251 0.000 0.949 243 K CA -0.631 55.842 56.287 0.310 0.000 0.849 243 K CB 2.000 34.669 32.500 0.281 0.000 1.411 243 K HN 0.727 nan 8.250 nan 0.000 0.432 244 W N 0.728 121.956 121.300 -0.119 0.000 2.975 244 W HA 0.824 5.391 4.660 -0.155 0.000 0.342 244 W C -1.858 174.540 176.519 -0.201 0.000 1.168 244 W CA -1.128 56.006 57.345 -0.352 0.000 1.141 244 W CB 1.318 30.155 29.460 -1.039 0.000 1.445 244 W HN 0.658 nan 8.180 nan 0.000 0.560 245 A N 1.416 124.419 122.820 0.305 0.000 2.359 245 A HA 0.820 5.040 4.320 -0.165 0.000 0.303 245 A C -1.289 176.676 177.584 0.634 0.000 1.066 245 A CA -0.531 51.740 52.037 0.391 0.000 0.730 245 A CB 1.121 20.266 19.000 0.242 0.000 1.211 245 A HN 1.199 nan 8.150 nan 0.000 0.439 246 A N 1.480 124.609 122.820 0.515 0.000 2.374 246 A HA 0.891 5.112 4.320 -0.165 0.000 0.317 246 A C -0.306 177.205 177.584 -0.121 0.000 1.094 246 A CA -0.218 51.923 52.037 0.173 0.000 0.765 246 A CB 1.413 20.423 19.000 0.017 0.000 1.268 246 A HN 2.169 nan 8.150 nan 0.000 0.438 247 V N -0.995 118.610 119.914 -0.515 0.000 3.078 247 V HA 0.814 4.835 4.120 -0.165 0.000 0.311 247 V C -0.642 175.129 176.094 -0.538 0.000 1.138 247 V CA -0.870 61.098 62.300 -0.553 0.000 1.007 247 V CB 1.424 32.744 31.823 -0.839 0.000 1.045 247 V HN 0.672 nan 8.190 nan 0.000 0.432 248 V N 2.779 122.460 119.914 -0.389 0.000 2.370 248 V HA 0.499 4.520 4.120 -0.165 0.000 0.279 248 V C -0.107 175.749 176.094 -0.396 0.000 1.029 248 V CA -0.342 61.745 62.300 -0.356 0.000 0.870 248 V CB 1.391 33.083 31.823 -0.218 0.000 0.984 248 V HN 0.733 nan 8.190 nan 0.000 0.451 249 V N 8.264 127.892 119.914 -0.477 0.000 2.357 249 V HA 0.385 4.406 4.120 -0.165 0.000 0.284 249 V C -2.249 173.714 176.094 -0.219 0.000 1.018 249 V CA -1.974 60.039 62.300 -0.478 0.000 0.841 249 V CB 1.860 33.256 31.823 -0.711 0.000 0.991 249 V HN 0.719 nan 8.190 nan 0.000 0.437 250 P HA 0.166 nan 4.420 nan 0.000 0.272 250 P C -0.138 177.173 177.300 0.018 0.000 1.230 250 P CA -0.155 62.952 63.100 0.011 0.000 0.788 250 P CB 0.399 32.136 31.700 0.063 0.000 0.949 251 S N 1.143 116.865 115.700 0.037 0.000 2.544 251 S HA 0.312 4.682 4.470 -0.165 0.000 0.290 251 S C 1.499 176.133 174.600 0.056 0.000 1.276 251 S CA 1.095 59.319 58.200 0.041 0.000 1.075 251 S CB -0.935 62.295 63.200 0.049 0.000 0.849 251 S HN 0.926 nan 8.310 nan 0.000 0.494 252 G N 2.999 111.839 108.800 0.067 0.000 2.175 252 G HA2 -0.241 3.619 3.960 -0.165 0.000 0.244 252 G HA3 -0.241 3.619 3.960 -0.165 0.000 0.244 252 G C 0.385 175.346 174.900 0.103 0.000 0.982 252 G CA 0.175 45.322 45.100 0.079 0.000 0.641 252 G HN 0.669 nan 8.290 nan 0.000 0.527 253 Q N -0.498 119.374 119.800 0.119 0.000 2.247 253 Q HA 0.264 4.505 4.340 -0.165 0.000 0.204 253 Q C 1.780 177.944 176.000 0.274 0.000 0.872 253 Q CA 0.297 56.211 55.803 0.185 0.000 0.951 253 Q CB 0.272 29.147 28.738 0.227 0.000 1.099 253 Q HN 0.553 nan 8.270 nan 0.000 0.501 254 E N 1.800 122.123 120.200 0.205 0.000 2.130 254 E HA -0.266 3.985 4.350 -0.165 0.000 0.196 254 E C 1.937 178.746 176.600 0.348 0.000 0.998 254 E CA 1.539 58.090 56.400 0.251 0.000 0.806 254 E CB -0.071 29.786 29.700 0.262 0.000 0.738 254 E HN 0.401 nan 8.360 nan 0.000 0.459 255 Q N 0.774 120.736 119.800 0.270 0.000 2.364 255 Q HA -0.145 4.095 4.340 -0.165 0.000 0.207 255 Q C 1.550 177.671 176.000 0.201 0.000 0.970 255 Q CA 1.080 57.016 55.803 0.222 0.000 0.888 255 Q CB -0.078 28.751 28.738 0.152 0.000 0.951 255 Q HN 0.247 nan 8.270 nan 0.000 0.469 256 R N -0.704 119.920 120.500 0.207 0.000 2.236 256 R HA 0.040 4.281 4.340 -0.165 0.000 0.208 256 R C -0.093 176.222 176.300 0.025 0.000 1.036 256 R CA 0.459 56.598 56.100 0.065 0.000 1.001 256 R CB 0.119 30.379 30.300 -0.067 0.000 0.896 256 R HN 0.217 nan 8.270 nan 0.000 0.464 257 Y N 0.519 120.935 120.300 0.193 0.000 2.341 257 Y HA 0.206 4.657 4.550 -0.166 0.000 0.337 257 Y C 0.349 176.507 175.900 0.430 0.000 1.014 257 Y CA -0.671 57.611 58.100 0.303 0.000 1.111 257 Y CB 1.875 40.456 38.460 0.201 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.462 258 T N -0.413 114.485 114.554 0.573 0.000 2.861 258 T HA 0.436 4.687 4.350 -0.165 0.000 0.287 258 T C -0.858 173.887 174.700 0.075 0.000 1.003 258 T CA -0.841 61.425 62.100 0.276 0.000 0.977 258 T CB 0.968 69.890 68.868 0.090 0.000 0.996 258 T HN 0.756 nan 8.240 nan 0.000 0.448 259 c N 4.466 122.774 118.600 -0.488 0.000 2.350 259 c HA 0.558 5.029 4.570 -0.165 0.000 0.348 259 c C -0.268 173.473 174.090 -0.581 0.000 1.260 259 c CA -0.362 55.435 56.329 -0.887 0.000 1.966 259 c CB -0.743 40.990 42.510 -1.296 0.000 2.380 259 c HN 0.993 nan 8.230 nan 0.000 0.535 260 H N 4.400 123.290 119.070 -0.299 0.000 2.539 260 H HA 0.478 4.934 4.556 -0.167 0.000 0.332 260 H C -0.820 174.416 175.328 -0.153 0.000 1.031 260 H CA -0.306 55.647 56.048 -0.160 0.000 1.206 260 H CB 1.763 31.470 29.762 -0.092 0.000 1.446 260 H HN 0.524 nan 8.280 nan 0.000 0.496 261 V N 4.334 124.214 119.914 -0.056 0.000 2.409 261 V HA 0.225 4.246 4.120 -0.165 0.000 0.291 261 V C -0.185 175.892 176.094 -0.029 0.000 1.020 261 V CA -0.791 61.469 62.300 -0.066 0.000 0.848 261 V CB 1.760 33.529 31.823 -0.090 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.430 262 Q N 4.070 123.850 119.800 -0.034 0.000 2.331 262 Q HA 0.616 4.857 4.340 -0.165 0.000 0.267 262 Q C -0.988 175.006 176.000 -0.009 0.000 1.006 262 Q CA -0.539 55.252 55.803 -0.020 0.000 0.818 262 Q CB 2.495 31.213 28.738 -0.033 0.000 1.276 262 Q HN 0.819 nan 8.270 nan 0.000 0.450 263 H N 1.224 120.234 119.070 -0.100 0.000 3.079 263 H HA 0.073 4.526 4.556 -0.171 0.000 0.356 263 H C -0.231 175.069 175.328 -0.046 0.000 1.221 263 H CA -0.273 55.710 56.048 -0.108 0.000 1.185 263 H CB 2.084 31.752 29.762 -0.158 0.000 1.882 263 H HN 0.864 nan 8.280 nan 0.000 0.543 264 E N 2.192 122.119 120.200 -0.455 0.000 2.209 264 E HA -0.098 4.153 4.350 -0.165 0.000 0.196 264 E C 1.495 178.122 176.600 0.045 0.000 0.993 264 E CA 1.239 57.531 56.400 -0.179 0.000 0.819 264 E CB -0.134 29.421 29.700 -0.242 0.000 0.745 264 E HN 0.767 nan 8.360 nan 0.000 0.477 265 G N 0.228 109.205 108.800 0.295 0.000 2.744 265 G HA2 0.009 3.870 3.960 -0.165 0.000 0.211 265 G HA3 0.009 3.870 3.960 -0.165 0.000 0.211 265 G C 0.527 175.540 174.900 0.188 0.000 1.143 265 G CA -0.138 45.142 45.100 0.301 0.000 0.788 265 G HN 0.044 nan 8.290 nan 0.000 0.534 266 L N 1.066 122.383 121.223 0.157 0.000 2.307 266 L HA 0.279 4.520 4.340 -0.165 0.000 0.282 266 L C -0.763 176.142 176.870 0.059 0.000 1.051 266 L CA -1.886 53.007 54.840 0.089 0.000 0.804 266 L CB 2.046 44.147 42.059 0.071 0.000 1.197 266 L HN -0.063 nan 8.230 nan 0.000 0.431 267 P HA -0.127 nan 4.420 nan 0.000 0.218 267 P C -0.417 176.897 177.300 0.023 0.000 1.148 267 P CA 1.286 64.405 63.100 0.033 0.000 0.822 267 P CB 0.135 31.852 31.700 0.029 0.000 0.784 268 K N -1.854 118.560 120.400 0.022 0.000 2.575 268 K HA 0.492 4.713 4.320 -0.165 0.000 0.279 268 K C -3.371 173.239 176.600 0.017 0.000 0.969 268 K CA -2.044 54.253 56.287 0.017 0.000 0.868 268 K CB 1.117 33.626 32.500 0.014 0.000 1.457 268 K HN -0.332 nan 8.250 nan 0.000 0.426 269 P HA 0.140 nan 4.420 nan 0.000 0.269 269 P C -0.633 176.671 177.300 0.006 0.000 1.215 269 P CA -0.303 62.807 63.100 0.016 0.000 0.780 269 P CB 0.437 32.154 31.700 0.029 0.000 0.898 270 L N 1.432 122.646 121.223 -0.016 0.000 2.334 270 L HA 0.410 4.651 4.340 -0.165 0.000 0.277 270 L C 0.485 177.283 176.870 -0.120 0.000 1.075 270 L CA -0.120 54.689 54.840 -0.052 0.000 0.804 270 L CB 0.872 42.897 42.059 -0.057 0.000 1.174 270 L HN 0.289 nan 8.230 nan 0.000 0.438 271 T N 4.106 118.565 114.554 -0.157 0.000 2.864 271 T HA 0.552 4.803 4.350 -0.165 0.000 0.310 271 T C -0.299 174.274 174.700 -0.211 0.000 1.040 271 T CA -0.426 61.486 62.100 -0.313 0.000 0.977 271 T CB 0.608 69.351 68.868 -0.209 0.000 0.976 271 T HN 0.259 nan 8.240 nan 0.000 0.459 272 L N 2.940 124.017 121.223 -0.244 0.000 2.331 272 L HA 0.740 4.980 4.340 -0.165 0.000 0.275 272 L C 0.248 177.097 176.870 -0.036 0.000 1.022 272 L CA -1.060 53.711 54.840 -0.115 0.000 0.812 272 L CB 1.862 43.856 42.059 -0.108 0.000 1.257 272 L HN 0.365 nan 8.230 nan 0.000 0.435 273 R N 1.557 122.099 120.500 0.069 0.000 2.725 273 R HA 0.276 4.516 4.340 -0.165 0.000 0.277 273 R C -1.592 174.858 176.300 0.250 0.000 0.987 273 R CA -0.681 55.536 56.100 0.195 0.000 0.901 273 R CB 2.236 32.620 30.300 0.140 0.000 1.207 273 R HN 0.698 nan 8.270 nan 0.000 0.463 274 W N 6.134 127.551 121.300 0.195 0.000 2.388 274 W HA 0.173 4.733 4.660 -0.167 0.000 0.308 274 W C -0.843 175.737 176.519 0.103 0.000 1.263 274 W CA 0.409 57.847 57.345 0.155 0.000 1.286 274 W CB 0.491 30.064 29.460 0.189 0.000 1.294 274 W HN 0.792 nan 8.180 nan 0.000 0.493 275 E N 0.000 120.028 120.200 -0.286 0.000 2.725 275 E HA 0.000 4.251 4.350 -0.165 0.000 0.291 275 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 275 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440