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 3aev_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYPEEGEFVV ATVKRIHNYG AFLELDEYPG KEAFMHISEV ASTWVRNIRD DATA SEQUENCE YLKEGQKVVA KVIRVDPRKG HIDLSLRRVT QQQRKAKLQE FKRAQKAENL DATA SEQUENCE LRLAAEKLGK DFEAAWREVW VPLEEEWGEV YAAFEDAAKD GIEVLKGHVP DATA SEQUENCE DEWLPVLKEI VENYVEVP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.505 176.600 -0.158 0.000 1.382 7 E CA 0.000 56.426 56.400 0.043 0.000 0.976 7 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 8 Y N 1.873 122.257 120.300 0.140 0.000 2.536 8 Y HA 0.557 5.098 4.550 -0.014 0.000 0.347 8 Y C -2.256 173.524 175.900 -0.199 0.000 1.000 8 Y CA -2.004 56.030 58.100 -0.110 0.000 1.051 8 Y CB 1.559 39.979 38.460 -0.067 0.000 1.259 8 Y HN -0.012 nan 8.280 nan 0.000 0.468 9 P HA 0.181 nan 4.420 nan 0.000 0.277 9 P C -1.044 176.240 177.300 -0.026 0.000 1.271 9 P CA -0.458 62.524 63.100 -0.196 0.000 0.795 9 P CB 1.224 32.711 31.700 -0.356 0.000 1.101 10 E N -0.273 119.934 120.200 0.012 0.000 2.250 10 E HA 0.173 4.515 4.350 -0.013 0.000 0.269 10 E C -0.247 176.324 176.600 -0.048 0.000 1.018 10 E CA -0.757 55.641 56.400 -0.003 0.000 0.873 10 E CB 0.891 30.603 29.700 0.020 0.000 1.134 10 E HN 0.428 nan 8.360 nan 0.000 0.403 11 E N -0.206 119.963 120.200 -0.053 0.000 2.529 11 E HA 0.016 4.358 4.350 -0.013 0.000 0.259 11 E C 0.688 177.228 176.600 -0.100 0.000 0.966 11 E CA 1.332 57.686 56.400 -0.076 0.000 0.937 11 E CB 0.106 29.771 29.700 -0.057 0.000 0.923 11 E HN 0.751 nan 8.360 nan 0.000 0.468 12 G N 3.434 112.133 108.800 -0.168 0.000 2.195 12 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.246 12 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.246 12 G C 0.206 174.874 174.900 -0.387 0.000 0.984 12 G CA 0.274 45.228 45.100 -0.244 0.000 0.633 12 G HN 0.604 nan 8.290 nan 0.000 0.525 13 E N -0.051 119.984 120.200 -0.275 0.000 2.354 13 E HA 0.548 4.890 4.350 -0.013 0.000 0.269 13 E C -0.457 175.932 176.600 -0.352 0.000 1.036 13 E CA -0.788 55.501 56.400 -0.184 0.000 0.876 13 E CB 0.242 29.935 29.700 -0.012 0.000 1.009 13 E HN 0.143 nan 8.360 nan 0.000 0.416 14 F N 3.208 123.190 119.950 0.054 0.000 2.404 14 F HA 0.318 4.836 4.527 -0.014 0.000 0.339 14 F C 0.176 176.015 175.800 0.065 0.000 1.105 14 F CA -0.590 57.434 58.000 0.040 0.000 1.087 14 F CB 1.447 40.465 39.000 0.028 0.000 1.143 14 F HN 0.205 nan 8.300 nan 0.000 0.491 15 V N 0.607 120.635 119.914 0.190 0.000 2.962 15 V HA 0.743 4.855 4.120 -0.013 0.000 0.313 15 V C -0.935 175.193 176.094 0.056 0.000 1.099 15 V CA -1.058 61.332 62.300 0.150 0.000 0.971 15 V CB 1.510 33.417 31.823 0.141 0.000 1.028 15 V HN 0.440 nan 8.190 nan 0.000 0.430 16 V N 2.596 122.496 119.914 -0.024 0.000 2.465 16 V HA 0.870 4.982 4.120 -0.013 0.000 0.279 16 V C 0.636 176.694 176.094 -0.059 0.000 1.045 16 V CA 0.663 62.856 62.300 -0.179 0.000 0.938 16 V CB 0.866 32.325 31.823 -0.606 0.000 0.986 16 V HN 1.499 nan 8.190 nan 0.000 0.467 17 A N 3.625 126.414 122.820 -0.052 0.000 2.556 17 A HA 0.871 5.184 4.320 -0.013 0.000 0.294 17 A C -0.453 177.125 177.584 -0.010 0.000 1.091 17 A CA -0.611 51.425 52.037 -0.002 0.000 0.704 17 A CB 2.089 21.097 19.000 0.013 0.000 1.300 17 A HN 0.634 nan 8.150 nan 0.000 0.406 18 T N 1.119 115.682 114.554 0.014 0.000 2.792 18 T HA 0.472 4.814 4.350 -0.013 0.000 0.280 18 T C -0.335 174.376 174.700 0.018 0.000 0.990 18 T CA -0.334 61.773 62.100 0.012 0.000 0.960 18 T CB 1.231 70.112 68.868 0.022 0.000 0.939 18 T HN 0.563 nan 8.240 nan 0.000 0.439 19 V N 5.228 125.144 119.914 0.003 0.000 2.450 19 V HA 0.094 4.206 4.120 -0.013 0.000 0.281 19 V C 1.160 177.263 176.094 0.015 0.000 1.019 19 V CA 0.246 62.546 62.300 0.001 0.000 1.062 19 V CB 0.326 32.138 31.823 -0.019 0.000 0.979 19 V HN 0.764 nan 8.190 nan 0.000 0.477 20 K N 4.106 124.530 120.400 0.040 0.000 2.329 20 K HA 0.325 4.637 4.320 -0.013 0.000 0.198 20 K C 0.648 177.265 176.600 0.027 0.000 1.085 20 K CA 0.536 56.848 56.287 0.043 0.000 0.961 20 K CB 0.525 33.066 32.500 0.069 0.000 0.971 20 K HN 0.533 nan 8.250 nan 0.000 0.502 21 R N -0.116 120.401 120.500 0.028 0.000 2.626 21 R HA 0.509 4.841 4.340 -0.013 0.000 0.274 21 R C -1.004 175.172 176.300 -0.205 0.000 1.031 21 R CA -0.428 55.630 56.100 -0.070 0.000 0.898 21 R CB 2.114 32.391 30.300 -0.039 0.000 1.222 21 R HN -0.101 nan 8.270 nan 0.000 0.455 22 I N 3.034 123.420 120.570 -0.307 0.000 2.436 22 I HA 0.419 4.581 4.170 -0.013 0.000 0.289 22 I C -0.276 175.635 176.117 -0.343 0.000 1.010 22 I CA -0.802 60.324 61.300 -0.289 0.000 1.098 22 I CB 1.500 39.419 38.000 -0.135 0.000 1.266 22 I HN 0.467 nan 8.210 nan 0.000 0.434 23 H N 3.578 122.683 119.070 0.059 0.000 2.858 23 H HA 0.390 4.940 4.556 -0.010 0.000 0.318 23 H C 0.127 175.405 175.328 -0.083 0.000 1.419 23 H CA -0.952 55.121 56.048 0.041 0.000 1.373 23 H CB 0.773 30.627 29.762 0.154 0.000 1.915 23 H HN 0.452 nan 8.280 nan 0.000 0.704 24 N N -0.596 118.078 118.700 -0.043 0.000 2.270 24 N HA -0.109 4.623 4.740 -0.013 0.000 0.181 24 N C 0.067 175.150 175.510 -0.712 0.000 1.016 24 N CA 0.989 53.772 53.050 -0.445 0.000 0.870 24 N CB 0.181 38.253 38.487 -0.691 0.000 0.979 24 N HN 0.398 nan 8.380 nan 0.000 0.431 25 Y N -0.421 119.889 120.300 0.017 0.000 2.696 25 Y HA 0.491 5.034 4.550 -0.011 0.000 0.260 25 Y C 0.793 176.579 175.900 -0.191 0.000 1.165 25 Y CA -0.701 57.329 58.100 -0.116 0.000 1.189 25 Y CB 1.027 39.448 38.460 -0.065 0.000 1.180 25 Y HN -0.061 nan 8.280 nan 0.000 0.538 26 G N -0.132 108.637 108.800 -0.051 0.000 2.316 26 G HA2 0.588 4.540 3.960 -0.013 0.000 0.296 26 G HA3 0.588 4.540 3.960 -0.013 0.000 0.296 26 G C -1.987 172.806 174.900 -0.178 0.000 1.399 26 G CA -0.280 44.692 45.100 -0.213 0.000 0.833 26 G HN 0.231 nan 8.290 nan 0.000 0.565 27 A N -0.737 121.831 122.820 -0.421 0.000 2.469 27 A HA 0.907 5.219 4.320 -0.013 0.000 0.299 27 A C -1.582 175.795 177.584 -0.345 0.000 1.098 27 A CA -0.677 51.203 52.037 -0.261 0.000 0.737 27 A CB 1.318 20.190 19.000 -0.215 0.000 1.312 27 A HN 0.900 nan 8.150 nan 0.000 0.414 28 F N 0.361 120.315 119.950 0.006 0.000 2.443 28 F HA 0.678 5.197 4.527 -0.014 0.000 0.335 28 F C -0.284 175.526 175.800 0.018 0.000 1.104 28 F CA -0.366 57.686 58.000 0.087 0.000 1.013 28 F CB 1.859 40.950 39.000 0.152 0.000 1.136 28 F HN 0.295 nan 8.300 nan 0.000 0.470 29 L N 2.009 123.338 121.223 0.177 0.000 2.381 29 L HA 0.423 4.755 4.340 -0.013 0.000 0.268 29 L C -0.352 176.595 176.870 0.128 0.000 0.997 29 L CA -0.694 54.205 54.840 0.100 0.000 0.818 29 L CB 1.970 44.046 42.059 0.028 0.000 1.310 29 L HN 0.527 nan 8.230 nan 0.000 0.416 30 E N 2.165 122.425 120.200 0.099 0.000 2.249 30 E HA 0.419 4.761 4.350 -0.013 0.000 0.280 30 E C -1.189 175.466 176.600 0.092 0.000 1.016 30 E CA -0.645 55.815 56.400 0.099 0.000 0.830 30 E CB 0.992 30.740 29.700 0.080 0.000 1.081 30 E HN 0.492 nan 8.360 nan 0.000 0.395 31 L N 4.951 126.244 121.223 0.117 0.000 2.315 31 L HA 0.081 4.413 4.340 -0.013 0.000 0.283 31 L C 0.575 177.544 176.870 0.166 0.000 1.089 31 L CA -0.452 54.478 54.840 0.151 0.000 0.833 31 L CB 0.663 42.845 42.059 0.206 0.000 1.170 31 L HN 0.662 nan 8.230 nan 0.000 0.442 32 D N 1.377 121.857 120.400 0.133 0.000 2.182 32 D HA -0.166 4.467 4.640 -0.013 0.000 0.201 32 D C 1.388 177.786 176.300 0.163 0.000 0.986 32 D CA 1.527 55.609 54.000 0.137 0.000 0.847 32 D CB 0.280 41.158 40.800 0.130 0.000 0.942 32 D HN 0.592 nan 8.370 nan 0.000 0.467 33 E N -1.374 118.945 120.200 0.197 0.000 2.474 33 E HA 0.040 4.382 4.350 -0.013 0.000 0.195 33 E C -0.376 176.113 176.600 -0.186 0.000 1.039 33 E CA 0.016 56.449 56.400 0.055 0.000 0.881 33 E CB 0.357 30.089 29.700 0.053 0.000 0.970 33 E HN 0.322 nan 8.360 nan 0.000 0.486 34 Y N 1.259 121.606 120.300 0.078 0.000 2.749 34 Y HA 0.258 4.799 4.550 -0.015 0.000 0.343 34 Y C -2.333 173.565 175.900 -0.004 0.000 1.015 34 Y CA -3.642 54.477 58.100 0.032 0.000 1.270 34 Y CB 0.667 39.137 38.460 0.018 0.000 1.097 34 Y HN -0.084 nan 8.280 nan 0.000 0.571 35 P HA 0.059 nan 4.420 nan 0.000 0.262 35 P C 1.000 178.316 177.300 0.028 0.000 1.199 35 P CA 1.351 64.463 63.100 0.020 0.000 0.763 35 P CB 0.919 32.590 31.700 -0.049 0.000 0.790 36 G N 2.186 111.010 108.800 0.041 0.000 2.179 36 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.260 36 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.260 36 G C 0.119 175.051 174.900 0.055 0.000 0.977 36 G CA -0.060 45.061 45.100 0.036 0.000 0.641 36 G HN 0.527 nan 8.290 nan 0.000 0.533 37 K N 1.585 122.030 120.400 0.076 0.000 2.276 37 K HA 0.567 4.879 4.320 -0.013 0.000 0.285 37 K C 0.429 177.105 176.600 0.125 0.000 1.062 37 K CA -0.001 56.341 56.287 0.091 0.000 0.918 37 K CB 0.699 33.243 32.500 0.074 0.000 1.055 37 K HN 0.480 nan 8.250 nan 0.000 0.477 38 E N 1.136 121.429 120.200 0.156 0.000 2.214 38 E HA 0.668 5.010 4.350 -0.013 0.000 0.274 38 E C -0.979 175.768 176.600 0.246 0.000 0.977 38 E CA -0.929 55.593 56.400 0.204 0.000 0.827 38 E CB 1.728 31.565 29.700 0.229 0.000 1.130 38 E HN 0.614 nan 8.360 nan 0.000 0.394 39 A N 2.121 125.089 122.820 0.246 0.000 2.515 39 A HA 0.593 4.905 4.320 -0.013 0.000 0.296 39 A C -1.681 176.005 177.584 0.169 0.000 1.094 39 A CA -0.609 51.551 52.037 0.205 0.000 0.718 39 A CB 0.957 20.017 19.000 0.101 0.000 1.307 39 A HN 0.536 nan 8.150 nan 0.000 0.408 40 F N 1.077 120.959 119.950 -0.112 0.000 2.425 40 F HA 0.747 5.269 4.527 -0.008 0.000 0.331 40 F C -0.113 175.534 175.800 -0.255 0.000 1.085 40 F CA -1.056 56.697 58.000 -0.410 0.000 1.028 40 F CB 1.641 40.395 39.000 -0.409 0.000 1.177 40 F HN 0.522 nan 8.300 nan 0.000 0.487 41 M N 6.864 125.712 119.600 -1.253 0.000 2.067 41 M HA 0.213 4.685 4.480 -0.013 0.000 0.286 41 M C -1.300 174.281 176.300 -1.198 0.000 0.922 41 M CA -0.481 54.275 55.300 -0.905 0.000 0.937 41 M CB 0.559 32.867 32.600 -0.487 0.000 1.550 41 M HN 0.734 nan 8.290 nan 0.000 0.433 42 H N 3.765 122.247 119.070 -0.981 0.000 2.771 42 H HA 0.090 4.639 4.556 -0.013 0.000 0.364 42 H C 0.691 175.809 175.328 -0.350 0.000 1.133 42 H CA 0.805 56.519 56.048 -0.556 0.000 1.423 42 H CB 1.207 30.903 29.762 -0.110 0.000 1.425 42 H HN 0.970 nan 8.280 nan 0.000 0.606 43 I N 2.761 122.851 120.570 -0.800 0.000 2.530 43 I HA -0.257 3.905 4.170 -0.013 0.000 0.257 43 I C 1.755 177.658 176.117 -0.357 0.000 1.179 43 I CA 1.603 62.599 61.300 -0.507 0.000 1.440 43 I CB -0.054 37.682 38.000 -0.440 0.000 1.087 43 I HN 0.531 nan 8.210 nan 0.000 0.440 44 S N -0.985 114.660 115.700 -0.091 0.000 2.575 44 S HA 0.129 4.591 4.470 -0.013 0.000 0.215 44 S C 1.115 175.667 174.600 -0.081 0.000 0.966 44 S CA -0.136 58.031 58.200 -0.055 0.000 0.911 44 S CB 0.036 63.325 63.200 0.147 0.000 0.780 44 S HN 0.424 nan 8.310 nan 0.000 0.514 45 E N 0.716 120.850 120.200 -0.111 0.000 2.624 45 E HA 0.281 4.623 4.350 -0.013 0.000 0.210 45 E C 0.798 177.290 176.600 -0.180 0.000 0.997 45 E CA 0.051 56.377 56.400 -0.123 0.000 0.999 45 E CB 0.986 30.626 29.700 -0.101 0.000 1.040 45 E HN 0.393 nan 8.360 nan 0.000 0.469 46 V N 0.170 119.928 119.914 -0.260 0.000 2.825 46 V HA 0.248 4.360 4.120 -0.013 0.000 0.246 46 V C 0.782 176.662 176.094 -0.357 0.000 1.068 46 V CA 1.109 63.218 62.300 -0.318 0.000 1.088 46 V CB 0.423 31.998 31.823 -0.414 0.000 0.733 46 V HN 0.219 nan 8.190 nan 0.000 0.468 47 A N -1.444 121.158 122.820 -0.364 0.000 2.612 47 A HA 0.580 4.893 4.320 -0.013 0.000 0.293 47 A C 0.602 178.092 177.584 -0.158 0.000 1.075 47 A CA 0.219 52.080 52.037 -0.292 0.000 0.680 47 A CB 1.133 19.825 19.000 -0.514 0.000 1.279 47 A HN -0.098 nan 8.150 nan 0.000 0.411 48 S N -0.004 115.657 115.700 -0.066 0.000 2.453 48 S HA 0.013 4.475 4.470 -0.013 0.000 0.231 48 S C 1.203 175.814 174.600 0.018 0.000 1.005 48 S CA 1.488 59.679 58.200 -0.015 0.000 0.949 48 S CB -0.378 62.829 63.200 0.011 0.000 0.774 48 S HN 1.141 nan 8.310 nan 0.000 0.510 49 T N -1.619 112.950 114.554 0.025 0.000 2.897 49 T HA 0.311 4.653 4.350 -0.013 0.000 0.278 49 T C -0.335 174.418 174.700 0.088 0.000 0.981 49 T CA -0.927 61.228 62.100 0.092 0.000 0.973 49 T CB 0.759 69.703 68.868 0.127 0.000 1.092 49 T HN 0.380 nan 8.240 nan 0.000 0.543 50 W N 1.419 122.719 121.300 0.000 0.000 2.251 50 W HA 0.428 5.082 4.660 -0.011 0.000 0.327 50 W C -1.446 175.071 176.519 -0.003 0.000 1.361 50 W CA -0.596 56.747 57.345 -0.003 0.000 1.234 50 W CB 0.509 29.979 29.460 0.018 0.000 1.212 50 W HN 0.420 nan 8.180 nan 0.000 0.557 51 V N 8.901 128.421 119.914 -0.657 0.000 2.350 51 V HA 0.071 4.183 4.120 -0.013 0.000 0.276 51 V C 0.901 176.785 176.094 -0.351 0.000 1.028 51 V CA -0.467 61.598 62.300 -0.391 0.000 0.860 51 V CB 1.159 32.679 31.823 -0.504 0.000 0.990 51 V HN 0.608 nan 8.190 nan 0.000 0.453 52 R N 4.750 125.263 120.500 0.022 0.000 2.066 52 R HA 0.111 4.443 4.340 -0.013 0.000 0.224 52 R C 0.685 177.004 176.300 0.032 0.000 1.122 52 R CA 1.251 57.422 56.100 0.120 0.000 0.974 52 R CB -0.112 30.315 30.300 0.213 0.000 0.871 52 R HN 0.782 nan 8.270 nan 0.000 0.435 53 N N -0.295 118.431 118.700 0.043 0.000 2.346 53 N HA 0.198 4.930 4.740 -0.013 0.000 0.289 53 N C 0.560 176.095 175.510 0.042 0.000 1.027 53 N CA -0.384 52.669 53.050 0.006 0.000 0.864 53 N CB 1.131 39.626 38.487 0.013 0.000 1.370 53 N HN -0.032 nan 8.380 nan 0.000 0.481 54 I N 2.474 123.024 120.570 -0.033 0.000 2.286 54 I HA -0.228 3.934 4.170 -0.013 0.000 0.248 54 I C 2.027 178.181 176.117 0.061 0.000 1.115 54 I CA 1.046 62.340 61.300 -0.010 0.000 1.392 54 I CB -0.201 37.736 38.000 -0.105 0.000 1.065 54 I HN 0.599 nan 8.210 nan 0.000 0.418 55 R N 0.652 121.157 120.500 0.008 0.000 2.241 55 R HA -0.157 4.175 4.340 -0.013 0.000 0.224 55 R C 1.295 177.584 176.300 -0.019 0.000 1.101 55 R CA 0.946 57.041 56.100 -0.007 0.000 0.995 55 R CB -0.351 29.934 30.300 -0.025 0.000 0.870 55 R HN 0.355 nan 8.270 nan 0.000 0.463 56 D N -0.784 119.608 120.400 -0.013 0.000 2.378 56 D HA -0.118 4.514 4.640 -0.013 0.000 0.222 56 D C 0.536 176.598 176.300 -0.397 0.000 0.980 56 D CA 1.223 55.112 54.000 -0.186 0.000 0.907 56 D CB 0.169 40.836 40.800 -0.221 0.000 0.899 56 D HN 0.351 nan 8.370 nan 0.000 0.527 57 Y N -1.289 118.973 120.300 -0.062 0.000 2.437 57 Y HA 0.331 4.875 4.550 -0.009 0.000 0.266 57 Y C 0.409 176.270 175.900 -0.066 0.000 1.077 57 Y CA -0.205 57.857 58.100 -0.063 0.000 1.235 57 Y CB 1.248 39.661 38.460 -0.079 0.000 1.303 57 Y HN -0.240 nan 8.280 nan 0.000 0.536 58 L N 0.759 122.027 121.223 0.075 0.000 2.422 58 L HA 0.542 4.875 4.340 -0.013 0.000 0.264 58 L C -0.903 175.960 176.870 -0.012 0.000 0.984 58 L CA -0.879 53.970 54.840 0.014 0.000 0.819 58 L CB 2.822 44.871 42.059 -0.015 0.000 1.330 58 L HN -0.213 nan 8.230 nan 0.000 0.410 59 K N 1.963 122.352 120.400 -0.018 0.000 2.371 59 K HA 0.324 4.636 4.320 -0.013 0.000 0.251 59 K C -0.941 175.647 176.600 -0.020 0.000 0.934 59 K CA -0.910 55.364 56.287 -0.021 0.000 0.798 59 K CB 2.415 34.903 32.500 -0.019 0.000 1.204 59 K HN 0.522 nan 8.250 nan 0.000 0.427 60 E N 0.880 121.068 120.200 -0.020 0.000 2.465 60 E HA 0.029 4.371 4.350 -0.013 0.000 0.260 60 E C 0.776 177.371 176.600 -0.008 0.000 0.980 60 E CA 0.683 57.074 56.400 -0.014 0.000 0.927 60 E CB 0.394 30.086 29.700 -0.012 0.000 0.934 60 E HN 0.871 nan 8.360 nan 0.000 0.459 61 G N 2.403 111.202 108.800 -0.003 0.000 2.234 61 G HA2 -0.336 3.616 3.960 -0.013 0.000 0.235 61 G HA3 -0.336 3.616 3.960 -0.013 0.000 0.235 61 G C 0.317 175.217 174.900 -0.001 0.000 0.997 61 G CA 0.320 45.421 45.100 0.001 0.000 0.623 61 G HN 0.629 nan 8.290 nan 0.000 0.514 62 Q N 1.063 120.859 119.800 -0.006 0.000 2.330 62 Q HA 0.444 4.776 4.340 -0.013 0.000 0.279 62 Q C 0.117 176.110 176.000 -0.011 0.000 1.024 62 Q CA 0.320 56.118 55.803 -0.009 0.000 0.900 62 Q CB 0.323 29.054 28.738 -0.012 0.000 1.221 62 Q HN 0.413 nan 8.270 nan 0.000 0.396 63 K N 2.111 122.502 120.400 -0.015 0.000 2.138 63 K HA 0.593 4.906 4.320 -0.013 0.000 0.263 63 K C -1.527 175.048 176.600 -0.041 0.000 0.965 63 K CA -0.654 55.615 56.287 -0.030 0.000 0.868 63 K CB 1.694 34.176 32.500 -0.030 0.000 1.083 63 K HN 0.426 nan 8.250 nan 0.000 0.443 64 V N 3.057 122.938 119.914 -0.056 0.000 3.048 64 V HA 0.274 4.386 4.120 -0.013 0.000 0.303 64 V C -1.198 174.861 176.094 -0.058 0.000 1.214 64 V CA -0.914 61.359 62.300 -0.045 0.000 0.984 64 V CB 2.456 34.260 31.823 -0.032 0.000 1.054 64 V HN 0.465 nan 8.190 nan 0.000 0.430 65 V N 4.005 123.896 119.914 -0.038 0.000 2.439 65 V HA 0.902 5.014 4.120 -0.013 0.000 0.282 65 V C 0.332 176.457 176.094 0.051 0.000 1.039 65 V CA 0.136 62.433 62.300 -0.005 0.000 0.913 65 V CB 1.245 33.064 31.823 -0.007 0.000 0.983 65 V HN 1.091 nan 8.190 nan 0.000 0.460 66 A N 4.636 127.509 122.820 0.090 0.000 2.556 66 A HA 0.801 5.113 4.320 -0.013 0.000 0.294 66 A C -0.802 176.840 177.584 0.097 0.000 1.091 66 A CA -0.897 51.185 52.037 0.076 0.000 0.704 66 A CB 1.741 20.743 19.000 0.003 0.000 1.300 66 A HN 0.738 nan 8.150 nan 0.000 0.406 67 K N 0.635 121.044 120.400 0.015 0.000 2.110 67 K HA 0.610 4.922 4.320 -0.013 0.000 0.263 67 K C -1.105 175.382 176.600 -0.189 0.000 0.975 67 K CA -0.423 55.738 56.287 -0.211 0.000 0.895 67 K CB 1.384 33.750 32.500 -0.224 0.000 1.060 67 K HN 0.413 nan 8.250 nan 0.000 0.448 68 V N 6.797 126.564 119.914 -0.246 0.000 2.408 68 V HA 0.107 4.219 4.120 -0.013 0.000 0.267 68 V C 1.011 177.017 176.094 -0.147 0.000 1.047 68 V CA -0.163 62.045 62.300 -0.153 0.000 0.937 68 V CB 0.611 32.355 31.823 -0.132 0.000 0.999 68 V HN 0.802 nan 8.190 nan 0.000 0.472 69 I N 1.969 122.479 120.570 -0.101 0.000 3.708 69 I HA 0.453 4.616 4.170 -0.013 0.000 0.302 69 I C 0.909 176.988 176.117 -0.064 0.000 1.255 69 I CA 0.351 61.600 61.300 -0.085 0.000 1.362 69 I CB 0.280 38.236 38.000 -0.073 0.000 1.100 69 I HN 0.484 nan 8.210 nan 0.000 0.434 70 R N 0.963 121.432 120.500 -0.051 0.000 2.566 70 R HA 0.679 5.011 4.340 -0.013 0.000 0.271 70 R C -2.141 174.139 176.300 -0.033 0.000 1.071 70 R CA -0.512 55.565 56.100 -0.039 0.000 0.915 70 R CB 3.240 33.522 30.300 -0.029 0.000 1.228 70 R HN 0.009 nan 8.270 nan 0.000 0.449 71 V N 3.565 123.452 119.914 -0.044 0.000 2.655 71 V HA 0.386 4.498 4.120 -0.013 0.000 0.301 71 V C -1.884 174.156 176.094 -0.090 0.000 1.082 71 V CA -0.526 61.735 62.300 -0.065 0.000 0.899 71 V CB 1.931 33.708 31.823 -0.078 0.000 1.014 71 V HN 0.812 nan 8.190 nan 0.000 0.429 72 D N 7.886 128.222 120.400 -0.106 0.000 2.464 72 D HA 0.537 5.169 4.640 -0.013 0.000 0.243 72 D C -2.043 174.078 176.300 -0.299 0.000 1.104 72 D CA -2.011 51.914 54.000 -0.126 0.000 0.883 72 D CB 2.584 43.383 40.800 -0.003 0.000 1.050 72 D HN 0.337 nan 8.370 nan 0.000 0.524 73 P HA 0.027 nan 4.420 nan 0.000 0.220 73 P C 1.316 178.405 177.300 -0.351 0.000 1.152 73 P CA 0.510 63.237 63.100 -0.621 0.000 0.812 73 P CB 0.618 32.106 31.700 -0.354 0.000 0.792 74 R N 0.464 120.855 120.500 -0.183 0.000 2.091 74 R HA -0.074 4.258 4.340 -0.013 0.000 0.238 74 R C 2.070 178.294 176.300 -0.126 0.000 1.136 74 R CA 1.488 57.525 56.100 -0.105 0.000 0.959 74 R CB -0.534 29.728 30.300 -0.064 0.000 0.856 74 R HN 0.208 nan 8.270 nan 0.000 0.437 75 K N -1.353 118.936 120.400 -0.186 0.000 2.379 75 K HA 0.175 4.487 4.320 -0.013 0.000 0.194 75 K C 0.750 177.132 176.600 -0.363 0.000 1.031 75 K CA 0.752 56.871 56.287 -0.280 0.000 1.037 75 K CB 0.738 33.028 32.500 -0.350 0.000 0.824 75 K HN 0.374 nan 8.250 nan 0.000 0.516 76 G N 2.635 111.246 108.800 -0.316 0.000 2.176 76 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.252 76 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.252 76 G C -0.584 174.244 174.900 -0.120 0.000 1.024 76 G CA 0.204 45.182 45.100 -0.203 0.000 0.755 76 G HN 0.528 nan 8.290 nan 0.000 0.507 77 H N -0.958 118.070 119.070 -0.070 0.000 2.580 77 H HA 0.648 5.195 4.556 -0.014 0.000 0.322 77 H C 0.490 175.804 175.328 -0.023 0.000 1.082 77 H CA -0.387 55.657 56.048 -0.006 0.000 1.383 77 H CB 1.114 30.865 29.762 -0.019 0.000 1.450 77 H HN 0.267 nan 8.280 nan 0.000 0.505 78 I N 3.189 123.872 120.570 0.188 0.000 2.499 78 I HA 0.165 4.327 4.170 -0.013 0.000 0.288 78 I C -0.923 175.258 176.117 0.107 0.000 1.048 78 I CA -0.770 60.592 61.300 0.103 0.000 1.062 78 I CB 1.936 39.994 38.000 0.097 0.000 1.238 78 I HN 0.551 nan 8.210 nan 0.000 0.426 79 D N 6.892 127.325 120.400 0.055 0.000 2.248 79 D HA 0.686 5.318 4.640 -0.013 0.000 0.246 79 D C -0.550 175.737 176.300 -0.022 0.000 1.027 79 D CA -0.211 53.816 54.000 0.045 0.000 0.853 79 D CB 2.512 43.339 40.800 0.045 0.000 1.243 79 D HN 0.234 nan 8.370 nan 0.000 0.462 80 L N 0.376 121.561 121.223 -0.062 0.000 2.301 80 L HA 0.632 4.964 4.340 -0.013 0.000 0.264 80 L C -0.037 176.770 176.870 -0.105 0.000 1.016 80 L CA -0.830 53.960 54.840 -0.083 0.000 0.821 80 L CB 2.093 44.103 42.059 -0.081 0.000 1.346 80 L HN 0.249 nan 8.230 nan 0.000 0.429 81 S N 0.074 115.723 115.700 -0.085 0.000 2.548 81 S HA 0.426 4.888 4.470 -0.013 0.000 0.276 81 S C -0.142 174.429 174.600 -0.049 0.000 1.129 81 S CA -0.498 57.654 58.200 -0.080 0.000 0.931 81 S CB 1.797 64.959 63.200 -0.063 0.000 1.068 81 S HN 0.534 nan 8.310 nan 0.000 0.480 82 L N 5.913 127.097 121.223 -0.066 0.000 2.316 82 L HA 0.379 4.711 4.340 -0.013 0.000 0.207 82 L C 2.448 179.305 176.870 -0.022 0.000 1.070 82 L CA 1.352 56.169 54.840 -0.038 0.000 0.820 82 L CB -0.455 41.564 42.059 -0.066 0.000 0.992 82 L HN 0.857 nan 8.230 nan 0.000 0.466 83 R N -0.608 119.861 120.500 -0.051 0.000 2.120 83 R HA -0.124 4.208 4.340 -0.013 0.000 0.234 83 R C 1.917 178.220 176.300 0.005 0.000 1.123 83 R CA 1.542 57.620 56.100 -0.036 0.000 0.975 83 R CB -0.743 29.519 30.300 -0.064 0.000 0.866 83 R HN 0.263 nan 8.270 nan 0.000 0.446 84 R N 1.132 121.645 120.500 0.022 0.000 2.276 84 R HA 0.119 4.451 4.340 -0.013 0.000 0.203 84 R C 0.007 176.387 176.300 0.132 0.000 1.017 84 R CA 0.249 56.385 56.100 0.059 0.000 1.010 84 R CB 0.196 30.520 30.300 0.041 0.000 0.900 84 R HN 0.009 nan 8.270 nan 0.000 0.469 85 V N 2.625 122.627 119.914 0.147 0.000 2.521 85 V HA 0.010 4.122 4.120 -0.013 0.000 0.286 85 V C 0.926 177.046 176.094 0.043 0.000 1.034 85 V CA -0.157 62.242 62.300 0.165 0.000 1.045 85 V CB 0.921 32.822 31.823 0.129 0.000 0.974 85 V HN 0.296 nan 8.190 nan 0.000 0.480 86 T N 2.273 116.822 114.554 -0.008 0.000 2.874 86 T HA 0.222 4.564 4.350 -0.013 0.000 0.281 86 T C 0.997 175.659 174.700 -0.063 0.000 0.994 86 T CA -0.653 61.431 62.100 -0.028 0.000 1.015 86 T CB 1.277 70.129 68.868 -0.026 0.000 1.028 86 T HN 0.503 nan 8.240 nan 0.000 0.523 87 Q N 0.296 120.071 119.800 -0.042 0.000 2.118 87 Q HA -0.236 4.096 4.340 -0.013 0.000 0.211 87 Q C 2.183 178.140 176.000 -0.071 0.000 0.998 87 Q CA 2.154 57.929 55.803 -0.046 0.000 0.872 87 Q CB -0.572 28.150 28.738 -0.028 0.000 0.925 87 Q HN 0.893 nan 8.270 nan 0.000 0.414 88 Q N 0.806 120.561 119.800 -0.076 0.000 2.079 88 Q HA -0.177 4.156 4.340 -0.013 0.000 0.200 88 Q C 1.818 177.727 176.000 -0.152 0.000 0.974 88 Q CA 1.536 57.287 55.803 -0.087 0.000 0.840 88 Q CB -0.010 28.690 28.738 -0.064 0.000 0.898 88 Q HN 0.561 nan 8.270 nan 0.000 0.430 89 Q N -0.013 119.646 119.800 -0.236 0.000 2.119 89 Q HA -0.111 4.221 4.340 -0.013 0.000 0.201 89 Q C 2.284 178.031 176.000 -0.421 0.000 0.972 89 Q CA 1.213 56.726 55.803 -0.483 0.000 0.847 89 Q CB -0.171 28.090 28.738 -0.795 0.000 0.903 89 Q HN 0.292 nan 8.270 nan 0.000 0.433 90 R N 1.284 121.636 120.500 -0.247 0.000 2.081 90 R HA -0.129 4.203 4.340 -0.013 0.000 0.235 90 R C 2.213 178.447 176.300 -0.110 0.000 1.131 90 R CA 1.340 57.350 56.100 -0.150 0.000 0.960 90 R CB 0.057 30.307 30.300 -0.083 0.000 0.856 90 R HN 0.036 nan 8.270 nan 0.000 0.436 91 K N -0.367 119.976 120.400 -0.096 0.000 2.057 91 K HA -0.092 4.221 4.320 -0.013 0.000 0.206 91 K C 1.901 178.469 176.600 -0.052 0.000 1.050 91 K CA 1.272 57.525 56.287 -0.057 0.000 0.935 91 K CB -0.057 32.414 32.500 -0.049 0.000 0.715 91 K HN 0.236 nan 8.250 nan 0.000 0.439 92 A N 1.432 124.201 122.820 -0.085 0.000 1.873 92 A HA -0.180 4.132 4.320 -0.013 0.000 0.215 92 A C 1.984 179.548 177.584 -0.035 0.000 1.186 92 A CA 1.792 53.792 52.037 -0.062 0.000 0.616 92 A CB -0.417 18.529 19.000 -0.091 0.000 0.823 92 A HN 0.215 nan 8.150 nan 0.000 0.442 93 K N -0.677 119.681 120.400 -0.071 0.000 2.147 93 K HA -0.064 4.248 4.320 -0.013 0.000 0.205 93 K C 1.559 178.196 176.600 0.062 0.000 1.049 93 K CA 1.156 57.446 56.287 0.004 0.000 0.936 93 K CB -0.431 32.062 32.500 -0.013 0.000 0.722 93 K HN 0.288 nan 8.250 nan 0.000 0.446 94 L N 0.953 122.195 121.223 0.032 0.000 2.131 94 L HA 0.034 4.366 4.340 -0.013 0.000 0.206 94 L C 2.157 179.094 176.870 0.111 0.000 1.087 94 L CA 1.568 56.455 54.840 0.079 0.000 0.767 94 L CB -0.679 41.398 42.059 0.030 0.000 0.917 94 L HN 0.290 nan 8.230 nan 0.000 0.441 95 Q N -0.817 119.014 119.800 0.052 0.000 2.050 95 Q HA -0.267 4.065 4.340 -0.013 0.000 0.202 95 Q C 2.106 178.128 176.000 0.036 0.000 0.980 95 Q CA 1.956 57.776 55.803 0.028 0.000 0.840 95 Q CB -0.146 28.595 28.738 0.005 0.000 0.898 95 Q HN 0.541 nan 8.270 nan 0.000 0.424 96 E N 0.012 120.252 120.200 0.067 0.000 2.110 96 E HA -0.215 4.127 4.350 -0.013 0.000 0.193 96 E C 1.718 178.402 176.600 0.139 0.000 0.988 96 E CA 0.817 57.266 56.400 0.082 0.000 0.804 96 E CB -0.139 29.620 29.700 0.098 0.000 0.745 96 E HN 0.387 nan 8.360 nan 0.000 0.458 97 F N 1.468 121.431 119.950 0.022 0.000 2.146 97 F HA -0.084 4.436 4.527 -0.012 0.000 0.298 97 F C 2.119 177.930 175.800 0.017 0.000 1.096 97 F CA 1.234 59.258 58.000 0.040 0.000 1.275 97 F CB 0.140 39.166 39.000 0.043 0.000 1.008 97 F HN -0.120 nan 8.300 nan 0.000 0.480 98 K N 0.056 120.480 120.400 0.040 0.000 2.211 98 K HA -0.130 4.182 4.320 -0.013 0.000 0.203 98 K C 2.029 178.524 176.600 -0.175 0.000 1.050 98 K CA 1.158 57.386 56.287 -0.100 0.000 0.945 98 K CB -0.149 32.333 32.500 -0.030 0.000 0.732 98 K HN 0.312 nan 8.250 nan 0.000 0.451 99 R N 0.319 120.706 120.500 -0.189 0.000 2.119 99 R HA 0.020 4.352 4.340 -0.013 0.000 0.222 99 R C 2.255 178.458 176.300 -0.163 0.000 1.088 99 R CA 0.926 56.803 56.100 -0.371 0.000 0.984 99 R CB -0.138 29.903 30.300 -0.431 0.000 0.884 99 R HN 0.131 nan 8.270 nan 0.000 0.447 100 A N 0.895 123.692 122.820 -0.038 0.000 1.969 100 A HA -0.180 4.132 4.320 -0.013 0.000 0.218 100 A C 1.918 179.571 177.584 0.116 0.000 1.169 100 A CA 1.046 53.163 52.037 0.133 0.000 0.635 100 A CB -0.221 18.890 19.000 0.185 0.000 0.810 100 A HN 0.293 nan 8.150 nan 0.000 0.445 101 Q N -0.360 119.372 119.800 -0.112 0.000 2.119 101 Q HA -0.124 4.208 4.340 -0.013 0.000 0.201 101 Q C 2.033 178.031 176.000 -0.003 0.000 0.972 101 Q CA 1.508 57.239 55.803 -0.121 0.000 0.847 101 Q CB -0.130 28.466 28.738 -0.238 0.000 0.903 101 Q HN 0.600 nan 8.270 nan 0.000 0.433 102 K N 0.252 120.654 120.400 0.003 0.000 2.025 102 K HA -0.089 4.223 4.320 -0.013 0.000 0.207 102 K C 2.142 178.916 176.600 0.290 0.000 1.049 102 K CA 1.069 57.410 56.287 0.090 0.000 0.933 102 K CB -0.149 32.359 32.500 0.014 0.000 0.714 102 K HN 0.140 nan 8.250 nan 0.000 0.438 103 A N 1.477 124.545 122.820 0.414 0.000 1.902 103 A HA -0.240 4.073 4.320 -0.013 0.000 0.217 103 A C 2.019 179.988 177.584 0.642 0.000 1.181 103 A CA 1.773 54.163 52.037 0.589 0.000 0.623 103 A CB -0.500 18.679 19.000 0.298 0.000 0.818 103 A HN 0.435 nan 8.150 nan 0.000 0.443 104 E N -0.146 120.391 120.200 0.562 0.000 2.110 104 E HA -0.226 4.116 4.350 -0.013 0.000 0.193 104 E C 1.621 178.357 176.600 0.227 0.000 0.988 104 E CA 1.329 57.948 56.400 0.365 0.000 0.804 104 E CB -0.134 29.594 29.700 0.046 0.000 0.745 104 E HN 0.579 nan 8.360 nan 0.000 0.458 105 N N 0.347 119.129 118.700 0.137 0.000 2.188 105 N HA -0.124 4.608 4.740 -0.013 0.000 0.184 105 N C 1.709 177.258 175.510 0.064 0.000 1.018 105 N CA 0.599 53.677 53.050 0.046 0.000 0.858 105 N CB -0.190 38.289 38.487 -0.013 0.000 0.989 105 N HN 0.164 nan 8.380 nan 0.000 0.426 106 L N 0.820 122.120 121.223 0.128 0.000 2.046 106 L HA -0.058 4.274 4.340 -0.013 0.000 0.208 106 L C 2.160 179.119 176.870 0.148 0.000 1.077 106 L CA 0.991 55.873 54.840 0.069 0.000 0.747 106 L CB -1.227 40.883 42.059 0.086 0.000 0.896 106 L HN 0.148 nan 8.230 nan 0.000 0.432 107 L N -0.596 120.821 121.223 0.323 0.000 2.093 107 L HA -0.144 4.188 4.340 -0.013 0.000 0.208 107 L C 2.656 179.754 176.870 0.379 0.000 1.085 107 L CA 1.557 56.626 54.840 0.382 0.000 0.755 107 L CB -0.564 41.808 42.059 0.523 0.000 0.904 107 L HN 0.165 nan 8.230 nan 0.000 0.435 108 R N -1.069 119.620 120.500 0.314 0.000 2.096 108 R HA -0.164 4.168 4.340 -0.013 0.000 0.235 108 R C 2.117 178.518 176.300 0.167 0.000 1.127 108 R CA 1.524 57.761 56.100 0.227 0.000 0.968 108 R CB -0.570 29.734 30.300 0.008 0.000 0.861 108 R HN 0.327 nan 8.270 nan 0.000 0.440 109 L N 0.571 121.861 121.223 0.112 0.000 2.056 109 L HA -0.035 4.297 4.340 -0.013 0.000 0.207 109 L C 2.199 179.137 176.870 0.114 0.000 1.078 109 L CA 1.892 56.773 54.840 0.068 0.000 0.749 109 L CB -0.738 41.318 42.059 -0.006 0.000 0.901 109 L HN 0.091 nan 8.230 nan 0.000 0.433 110 A N -0.327 122.600 122.820 0.178 0.000 1.902 110 A HA -0.127 4.185 4.320 -0.013 0.000 0.217 110 A C 2.471 180.207 177.584 0.253 0.000 1.181 110 A CA 1.982 54.158 52.037 0.232 0.000 0.623 110 A CB -1.236 17.985 19.000 0.368 0.000 0.818 110 A HN 0.584 nan 8.150 nan 0.000 0.443 111 A N -0.129 122.933 122.820 0.403 0.000 1.865 111 A HA -0.234 4.078 4.320 -0.013 0.000 0.217 111 A C 1.905 179.571 177.584 0.137 0.000 1.191 111 A CA 1.883 54.123 52.037 0.339 0.000 0.623 111 A CB -0.705 18.589 19.000 0.491 0.000 0.826 111 A HN 0.639 nan 8.150 nan 0.000 0.444 112 E N -0.320 119.956 120.200 0.126 0.000 2.070 112 E HA -0.225 4.118 4.350 -0.013 0.000 0.197 112 E C 2.056 178.670 176.600 0.024 0.000 1.004 112 E CA 1.595 58.033 56.400 0.064 0.000 0.805 112 E CB -0.181 29.549 29.700 0.049 0.000 0.744 112 E HN 0.576 nan 8.360 nan 0.000 0.451 113 K N -0.022 120.390 120.400 0.019 0.000 2.209 113 K HA -0.136 4.177 4.320 -0.013 0.000 0.204 113 K C 1.627 178.191 176.600 -0.060 0.000 1.048 113 K CA 0.652 56.932 56.287 -0.012 0.000 0.940 113 K CB 0.077 32.576 32.500 -0.001 0.000 0.729 113 K HN 0.042 nan 8.250 nan 0.000 0.451 114 L N -0.932 120.226 121.223 -0.109 0.000 2.664 114 L HA 0.247 4.579 4.340 -0.013 0.000 0.233 114 L C 0.576 177.348 176.870 -0.163 0.000 1.113 114 L CA 0.721 55.436 54.840 -0.208 0.000 0.896 114 L CB 0.768 42.556 42.059 -0.453 0.000 1.163 114 L HN 0.288 nan 8.230 nan 0.000 0.497 115 G N 0.715 109.465 108.800 -0.084 0.000 2.198 115 G HA2 -0.282 3.671 3.960 -0.013 0.000 0.257 115 G HA3 -0.282 3.671 3.960 -0.013 0.000 0.257 115 G C 0.300 175.187 174.900 -0.022 0.000 1.042 115 G CA 0.310 45.386 45.100 -0.039 0.000 0.791 115 G HN 0.350 nan 8.290 nan 0.000 0.502 116 K N 0.665 121.062 120.400 -0.006 0.000 2.138 116 K HA 0.443 4.755 4.320 -0.013 0.000 0.263 116 K C 0.207 176.900 176.600 0.156 0.000 0.965 116 K CA -0.413 55.916 56.287 0.071 0.000 0.868 116 K CB 1.306 33.867 32.500 0.101 0.000 1.083 116 K HN 0.415 nan 8.250 nan 0.000 0.443 117 D N 0.288 120.779 120.400 0.151 0.000 2.377 117 D HA -0.066 4.566 4.640 -0.013 0.000 0.245 117 D C 0.684 177.134 176.300 0.250 0.000 1.196 117 D CA -0.360 53.748 54.000 0.180 0.000 0.962 117 D CB 0.361 41.237 40.800 0.127 0.000 1.127 117 D HN 0.397 nan 8.370 nan 0.000 0.471 118 F N -0.417 119.596 119.950 0.104 0.000 2.234 118 F HA -0.040 4.479 4.527 -0.013 0.000 0.299 118 F C 2.089 177.967 175.800 0.130 0.000 1.087 118 F CA 1.338 59.408 58.000 0.117 0.000 1.340 118 F CB -0.141 38.886 39.000 0.046 0.000 1.031 118 F HN 0.605 nan 8.300 nan 0.000 0.500 119 E N 0.048 120.248 120.200 0.000 0.000 2.085 119 E HA -0.223 4.119 4.350 -0.013 0.000 0.194 119 E C 2.298 178.890 176.600 -0.012 0.000 0.994 119 E CA 1.074 57.436 56.400 -0.064 0.000 0.801 119 E CB -0.251 29.449 29.700 -0.000 0.000 0.743 119 E HN 0.433 nan 8.360 nan 0.000 0.453 120 A N 1.104 123.961 122.820 0.060 0.000 1.902 120 A HA -0.093 4.219 4.320 -0.013 0.000 0.217 120 A C 2.384 180.033 177.584 0.107 0.000 1.181 120 A CA 1.736 53.851 52.037 0.130 0.000 0.623 120 A CB -0.731 18.396 19.000 0.211 0.000 0.818 120 A HN 0.407 nan 8.150 nan 0.000 0.443 121 A N -1.472 121.389 122.820 0.068 0.000 1.933 121 A HA -0.181 4.131 4.320 -0.013 0.000 0.218 121 A C 2.104 179.542 177.584 -0.243 0.000 1.175 121 A CA 1.297 53.272 52.037 -0.104 0.000 0.628 121 A CB -0.840 18.198 19.000 0.063 0.000 0.814 121 A HN 0.838 nan 8.150 nan 0.000 0.444 122 W N 0.508 121.497 121.300 -0.518 0.000 2.355 122 W HA -0.138 4.513 4.660 -0.015 0.000 0.309 122 W C 2.383 178.805 176.519 -0.160 0.000 1.206 122 W CA 1.863 58.970 57.345 -0.398 0.000 1.284 122 W CB -0.192 28.942 29.460 -0.544 0.000 1.145 122 W HN 0.378 nan 8.180 nan 0.000 0.502 123 R N 0.406 120.943 120.500 0.062 0.000 2.119 123 R HA -0.105 4.228 4.340 -0.013 0.000 0.222 123 R C 1.879 178.155 176.300 -0.040 0.000 1.088 123 R CA 1.597 57.723 56.100 0.044 0.000 0.984 123 R CB -0.130 30.222 30.300 0.087 0.000 0.884 123 R HN 0.168 nan 8.270 nan 0.000 0.447 124 E N -1.252 118.889 120.200 -0.098 0.000 2.389 124 E HA 0.010 4.352 4.350 -0.013 0.000 0.199 124 E C 1.290 177.697 176.600 -0.322 0.000 0.978 124 E CA 0.340 56.657 56.400 -0.138 0.000 0.912 124 E CB 0.939 30.630 29.700 -0.016 0.000 0.907 124 E HN 0.091 nan 8.360 nan 0.000 0.494 125 V N -0.274 119.376 119.914 -0.440 0.000 2.950 125 V HA -0.013 4.099 4.120 -0.013 0.000 0.231 125 V C 1.622 177.518 176.094 -0.330 0.000 1.205 125 V CA 0.165 62.191 62.300 -0.457 0.000 1.239 125 V CB -0.326 31.088 31.823 -0.683 0.000 1.050 125 V HN 0.415 nan 8.190 nan 0.000 0.498 126 W N 1.415 122.382 121.300 -0.554 0.000 2.353 126 W HA -0.166 4.485 4.660 -0.015 0.000 0.319 126 W C 2.220 178.348 176.519 -0.652 0.000 1.207 126 W CA 2.503 59.427 57.345 -0.703 0.000 1.291 126 W CB -0.388 28.379 29.460 -1.155 0.000 1.159 126 W HN 0.115 nan 8.180 nan 0.000 0.478 127 V N 2.698 122.370 119.914 -0.403 0.000 2.231 127 V HA -0.293 3.820 4.120 -0.013 0.000 0.248 127 V C -0.273 175.695 176.094 -0.210 0.000 1.054 127 V CA 3.033 65.171 62.300 -0.271 0.000 1.015 127 V CB -2.471 29.260 31.823 -0.153 0.000 0.638 127 V HN 0.038 nan 8.190 nan 0.000 0.444 128 P HA -0.127 nan 4.420 nan 0.000 0.218 128 P C 1.933 179.170 177.300 -0.105 0.000 1.149 128 P CA 1.501 64.552 63.100 -0.081 0.000 0.817 128 P CB -0.061 31.628 31.700 -0.018 0.000 0.785 129 L N -0.384 120.704 121.223 -0.225 0.000 2.072 129 L HA -0.117 4.215 4.340 -0.013 0.000 0.205 129 L C 2.774 179.491 176.870 -0.256 0.000 1.079 129 L CA 1.501 56.194 54.840 -0.244 0.000 0.752 129 L CB -0.893 40.865 42.059 -0.502 0.000 0.906 129 L HN 0.031 nan 8.230 nan 0.000 0.436 130 E N 0.571 120.502 120.200 -0.449 0.000 2.058 130 E HA -0.275 4.067 4.350 -0.013 0.000 0.194 130 E C 2.000 178.507 176.600 -0.156 0.000 0.997 130 E CA 1.544 57.725 56.400 -0.364 0.000 0.801 130 E CB 0.087 29.529 29.700 -0.430 0.000 0.746 130 E HN 0.408 nan 8.360 nan 0.000 0.450 131 E N -0.242 119.885 120.200 -0.121 0.000 2.085 131 E HA -0.254 4.088 4.350 -0.013 0.000 0.194 131 E C 1.978 178.529 176.600 -0.081 0.000 0.994 131 E CA 1.470 57.830 56.400 -0.067 0.000 0.801 131 E CB 0.024 29.699 29.700 -0.041 0.000 0.743 131 E HN 0.159 nan 8.360 nan 0.000 0.453 132 E N -0.621 119.521 120.200 -0.097 0.000 2.102 132 E HA -0.072 4.270 4.350 -0.013 0.000 0.190 132 E C 1.251 177.664 176.600 -0.310 0.000 0.971 132 E CA 0.843 57.098 56.400 -0.242 0.000 0.821 132 E CB 0.022 29.453 29.700 -0.449 0.000 0.777 132 E HN 0.302 nan 8.360 nan 0.000 0.460 133 W N -0.630 120.521 121.300 -0.247 0.000 3.107 133 W HA 0.294 4.946 4.660 -0.014 0.000 0.293 133 W C 1.078 177.494 176.519 -0.171 0.000 1.239 133 W CA 0.735 57.953 57.345 -0.211 0.000 1.653 133 W CB 0.852 30.156 29.460 -0.260 0.000 1.068 133 W HN 0.421 nan 8.180 nan 0.000 0.615 134 G N 1.475 110.286 108.800 0.018 0.000 2.363 134 G HA2 -0.339 3.613 3.960 -0.013 0.000 0.238 134 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.238 134 G C 0.151 175.025 174.900 -0.044 0.000 1.062 134 G CA 0.716 45.810 45.100 -0.011 0.000 0.629 134 G HN 0.331 nan 8.290 nan 0.000 0.514 135 E N -0.047 120.112 120.200 -0.067 0.000 2.260 135 E HA 0.578 4.920 4.350 -0.013 0.000 0.266 135 E C 1.199 177.593 176.600 -0.343 0.000 0.887 135 E CA -0.290 56.019 56.400 -0.151 0.000 0.777 135 E CB 1.838 31.512 29.700 -0.042 0.000 1.205 135 E HN 0.113 nan 8.360 nan 0.000 0.414 136 V N 4.474 123.999 119.914 -0.649 0.000 2.324 136 V HA -0.300 3.812 4.120 -0.013 0.000 0.250 136 V C 1.761 177.275 176.094 -0.967 0.000 1.060 136 V CA 2.059 63.736 62.300 -1.038 0.000 1.042 136 V CB -0.795 30.011 31.823 -1.695 0.000 0.650 136 V HN 0.785 nan 8.190 nan 0.000 0.450 137 Y N 0.961 120.867 120.300 -0.657 0.000 2.241 137 Y HA -0.266 4.279 4.550 -0.010 0.000 0.286 137 Y C 2.344 178.048 175.900 -0.327 0.000 1.166 137 Y CA 1.333 59.194 58.100 -0.399 0.000 1.203 137 Y CB -0.430 37.942 38.460 -0.146 0.000 0.977 137 Y HN 0.194 nan 8.280 nan 0.000 0.529 138 A N -0.253 122.415 122.820 -0.253 0.000 1.898 138 A HA -0.056 4.257 4.320 -0.013 0.000 0.216 138 A C 2.449 179.717 177.584 -0.527 0.000 1.181 138 A CA 1.500 53.409 52.037 -0.215 0.000 0.620 138 A CB -1.386 17.599 19.000 -0.026 0.000 0.819 138 A HN 0.505 nan 8.150 nan 0.000 0.442 139 A N -0.323 121.929 122.820 -0.946 0.000 1.859 139 A HA -0.166 4.146 4.320 -0.013 0.000 0.217 139 A C 2.080 179.194 177.584 -0.784 0.000 1.198 139 A CA 1.670 52.765 52.037 -1.570 0.000 0.629 139 A CB -1.115 16.980 19.000 -1.509 0.000 0.830 139 A HN 0.583 nan 8.150 nan 0.000 0.446 140 F N -0.191 119.360 119.950 -0.665 0.000 2.161 140 F HA -0.228 4.291 4.527 -0.014 0.000 0.300 140 F C 2.584 178.098 175.800 -0.477 0.000 1.089 140 F CA 1.223 58.904 58.000 -0.533 0.000 1.282 140 F CB -0.284 38.382 39.000 -0.558 0.000 1.010 140 F HN 0.357 nan 8.300 nan 0.000 0.485 141 E N 0.312 120.328 120.200 -0.307 0.000 2.072 141 E HA -0.199 4.143 4.350 -0.013 0.000 0.191 141 E C 1.630 178.156 176.600 -0.124 0.000 0.985 141 E CA 1.194 57.473 56.400 -0.202 0.000 0.801 141 E CB -0.151 29.474 29.700 -0.125 0.000 0.750 141 E HN 0.283 nan 8.360 nan 0.000 0.452 142 D N 0.412 120.724 120.400 -0.147 0.000 2.123 142 D HA -0.149 4.483 4.640 -0.013 0.000 0.196 142 D C 1.843 178.109 176.300 -0.056 0.000 0.992 142 D CA 1.359 55.329 54.000 -0.051 0.000 0.833 142 D CB -0.216 40.606 40.800 0.035 0.000 0.954 142 D HN 0.168 nan 8.370 nan 0.000 0.455 143 A N 0.640 123.389 122.820 -0.119 0.000 1.933 143 A HA -0.032 4.280 4.320 -0.013 0.000 0.218 143 A C 2.283 179.832 177.584 -0.059 0.000 1.175 143 A CA 2.111 54.102 52.037 -0.076 0.000 0.628 143 A CB -0.696 18.248 19.000 -0.094 0.000 0.814 143 A HN 0.235 nan 8.150 nan 0.000 0.444 144 A N -0.375 122.399 122.820 -0.076 0.000 1.972 144 A HA -0.155 4.157 4.320 -0.013 0.000 0.219 144 A C 2.158 179.722 177.584 -0.032 0.000 1.169 144 A CA 1.920 53.920 52.037 -0.060 0.000 0.635 144 A CB -0.334 18.623 19.000 -0.071 0.000 0.810 144 A HN 0.510 nan 8.150 nan 0.000 0.446 145 K N -1.226 119.161 120.400 -0.022 0.000 2.128 145 K HA -0.073 4.240 4.320 -0.013 0.000 0.202 145 K C 0.159 176.762 176.600 0.006 0.000 1.050 145 K CA 1.451 57.736 56.287 -0.003 0.000 0.966 145 K CB 0.061 32.566 32.500 0.008 0.000 0.759 145 K HN 0.289 nan 8.250 nan 0.000 0.454 146 D N -0.450 119.957 120.400 0.012 0.000 2.469 146 D HA 0.200 4.832 4.640 -0.013 0.000 0.213 146 D C -0.072 176.241 176.300 0.022 0.000 1.135 146 D CA 0.589 54.603 54.000 0.024 0.000 0.834 146 D CB 1.277 42.104 40.800 0.046 0.000 1.009 146 D HN 0.423 nan 8.370 nan 0.000 0.507 147 G N 1.066 109.872 108.800 0.009 0.000 2.674 147 G HA2 -0.215 3.738 3.960 -0.013 0.000 0.686 147 G HA3 -0.215 3.738 3.960 -0.013 0.000 0.686 147 G C 0.434 175.340 174.900 0.011 0.000 1.195 147 G CA -0.516 44.588 45.100 0.007 0.000 0.776 147 G HN 0.060 nan 8.290 nan 0.000 0.654 148 I N 0.826 121.398 120.570 0.004 0.000 2.530 148 I HA -0.038 4.124 4.170 -0.013 0.000 0.257 148 I C 2.291 178.432 176.117 0.041 0.000 1.179 148 I CA 2.197 63.501 61.300 0.008 0.000 1.440 148 I CB -0.114 37.889 38.000 0.005 0.000 1.087 148 I HN 0.679 nan 8.210 nan 0.000 0.440 149 E N -0.095 120.134 120.200 0.048 0.000 2.273 149 E HA -0.217 4.125 4.350 -0.013 0.000 0.198 149 E C 2.301 178.966 176.600 0.108 0.000 1.002 149 E CA 1.562 58.003 56.400 0.068 0.000 0.828 149 E CB -0.711 29.020 29.700 0.053 0.000 0.747 149 E HN 0.612 nan 8.360 nan 0.000 0.491 150 V N -1.539 118.447 119.914 0.121 0.000 2.867 150 V HA -0.157 3.955 4.120 -0.013 0.000 0.260 150 V C 1.690 177.979 176.094 0.325 0.000 1.099 150 V CA 1.400 63.830 62.300 0.216 0.000 1.122 150 V CB -0.577 31.385 31.823 0.231 0.000 0.708 150 V HN 0.235 nan 8.190 nan 0.000 0.490 151 L N -0.614 120.734 121.223 0.207 0.000 2.509 151 L HA 0.208 4.540 4.340 -0.013 0.000 0.222 151 L C 1.452 178.489 176.870 0.278 0.000 1.123 151 L CA 0.142 55.139 54.840 0.262 0.000 0.856 151 L CB -0.354 41.759 42.059 0.089 0.000 0.985 151 L HN 0.226 nan 8.230 nan 0.000 0.456 152 K N 0.714 121.218 120.400 0.173 0.000 2.524 152 K HA 0.143 4.455 4.320 -0.013 0.000 0.279 152 K C 1.176 177.793 176.600 0.029 0.000 0.993 152 K CA 1.152 57.497 56.287 0.096 0.000 1.030 152 K CB 0.363 32.903 32.500 0.066 0.000 0.891 152 K HN 0.216 nan 8.250 nan 0.000 0.488 153 G N 3.054 111.843 108.800 -0.018 0.000 2.317 153 G HA2 -0.316 3.636 3.960 -0.013 0.000 0.227 153 G HA3 -0.316 3.636 3.960 -0.013 0.000 0.227 153 G C 0.736 175.526 174.900 -0.183 0.000 1.042 153 G CA 0.511 45.526 45.100 -0.142 0.000 0.623 153 G HN 0.823 nan 8.290 nan 0.000 0.509 154 H N 0.028 119.142 119.070 0.073 0.000 2.520 154 H HA 0.501 5.049 4.556 -0.013 0.000 0.279 154 H C 1.205 176.551 175.328 0.029 0.000 0.990 154 H CA 1.187 57.275 56.048 0.066 0.000 1.288 154 H CB 0.644 30.493 29.762 0.144 0.000 1.446 154 H HN 0.897 nan 8.280 nan 0.000 0.538 155 V N -2.322 117.676 119.914 0.140 0.000 2.962 155 V HA 0.520 4.632 4.120 -0.013 0.000 0.313 155 V C -2.782 173.390 176.094 0.131 0.000 1.099 155 V CA -3.058 59.287 62.300 0.075 0.000 0.971 155 V CB 2.464 34.292 31.823 0.007 0.000 1.028 155 V HN -0.184 nan 8.190 nan 0.000 0.430 156 P HA 0.174 nan 4.420 nan 0.000 0.264 156 P C -0.048 177.395 177.300 0.240 0.000 1.183 156 P CA 0.386 63.628 63.100 0.236 0.000 0.763 156 P CB 0.413 32.326 31.700 0.355 0.000 0.807 157 D N 1.491 121.977 120.400 0.144 0.000 2.158 157 D HA -0.228 4.405 4.640 -0.013 0.000 0.197 157 D C 1.672 178.034 176.300 0.104 0.000 0.995 157 D CA 1.417 55.484 54.000 0.110 0.000 0.846 157 D CB -0.136 40.703 40.800 0.065 0.000 0.941 157 D HN 0.643 nan 8.370 nan 0.000 0.456 158 E N -0.372 119.872 120.200 0.073 0.000 2.267 158 E HA -0.212 4.130 4.350 -0.013 0.000 0.197 158 E C 1.345 177.909 176.600 -0.061 0.000 0.998 158 E CA 0.724 57.106 56.400 -0.029 0.000 0.830 158 E CB -0.532 29.099 29.700 -0.115 0.000 0.751 158 E HN 0.514 nan 8.360 nan 0.000 0.491 159 W N 1.182 122.495 121.300 0.023 0.000 2.584 159 W HA 0.171 4.823 4.660 -0.013 0.000 0.264 159 W C 2.027 178.552 176.519 0.010 0.000 1.264 159 W CA 0.183 57.542 57.345 0.023 0.000 1.306 159 W CB -0.013 29.469 29.460 0.038 0.000 1.110 159 W HN 0.007 nan 8.180 nan 0.000 0.606 160 L N 0.417 121.762 121.223 0.204 0.000 2.017 160 L HA -0.167 4.165 4.340 -0.013 0.000 0.208 160 L C -0.319 176.594 176.870 0.071 0.000 1.073 160 L CA 1.302 56.217 54.840 0.125 0.000 0.745 160 L CB -2.215 39.900 42.059 0.093 0.000 0.894 160 L HN -0.122 nan 8.230 nan 0.000 0.432 161 P HA -0.164 nan 4.420 nan 0.000 0.218 161 P C 1.852 179.161 177.300 0.015 0.000 1.148 161 P CA 1.205 64.315 63.100 0.017 0.000 0.822 161 P CB 0.077 31.776 31.700 -0.001 0.000 0.784 162 V N -1.224 118.706 119.914 0.027 0.000 2.500 162 V HA -0.070 4.042 4.120 -0.013 0.000 0.243 162 V C 2.008 178.128 176.094 0.042 0.000 1.039 162 V CA 1.056 63.372 62.300 0.026 0.000 1.053 162 V CB -1.088 30.738 31.823 0.005 0.000 0.695 162 V HN -0.064 nan 8.190 nan 0.000 0.463 163 L N 0.535 121.808 121.223 0.083 0.000 2.081 163 L HA -0.225 4.107 4.340 -0.013 0.000 0.212 163 L C 2.703 179.528 176.870 -0.075 0.000 1.080 163 L CA 2.453 57.289 54.840 -0.008 0.000 0.754 163 L CB -0.708 41.370 42.059 0.031 0.000 0.893 163 L HN 0.427 nan 8.230 nan 0.000 0.433 164 K N 0.579 120.963 120.400 -0.026 0.000 2.026 164 K HA -0.265 4.047 4.320 -0.013 0.000 0.208 164 K C 2.061 178.635 176.600 -0.042 0.000 1.048 164 K CA 1.891 58.154 56.287 -0.039 0.000 0.929 164 K CB -0.061 32.431 32.500 -0.014 0.000 0.713 164 K HN 0.325 nan 8.250 nan 0.000 0.439 165 E N 0.591 120.779 120.200 -0.020 0.000 2.051 165 E HA -0.205 4.137 4.350 -0.013 0.000 0.192 165 E C 2.043 178.647 176.600 0.007 0.000 0.991 165 E CA 1.475 57.869 56.400 -0.010 0.000 0.799 165 E CB -0.123 29.580 29.700 0.005 0.000 0.748 165 E HN 0.392 nan 8.360 nan 0.000 0.449 166 I N 1.043 121.625 120.570 0.020 0.000 2.202 166 I HA -0.228 3.935 4.170 -0.013 0.000 0.242 166 I C 2.727 178.870 176.117 0.044 0.000 1.091 166 I CA 1.213 62.568 61.300 0.092 0.000 1.368 166 I CB -0.338 37.665 38.000 0.005 0.000 1.058 166 I HN 0.205 nan 8.210 nan 0.000 0.410 167 V N -0.569 119.261 119.914 -0.140 0.000 2.358 167 V HA -0.223 3.890 4.120 -0.013 0.000 0.246 167 V C 2.071 178.115 176.094 -0.084 0.000 1.047 167 V CA 1.720 63.909 62.300 -0.185 0.000 1.035 167 V CB -0.734 30.890 31.823 -0.332 0.000 0.658 167 V HN 0.422 nan 8.190 nan 0.000 0.452 168 E N 0.714 120.868 120.200 -0.077 0.000 2.209 168 E HA -0.188 4.154 4.350 -0.013 0.000 0.196 168 E C 1.798 178.342 176.600 -0.093 0.000 0.993 168 E CA 1.533 57.891 56.400 -0.070 0.000 0.819 168 E CB -0.216 29.447 29.700 -0.060 0.000 0.745 168 E HN 0.705 nan 8.360 nan 0.000 0.477 169 N N -1.031 117.592 118.700 -0.127 0.000 2.325 169 N HA -0.002 4.731 4.740 -0.013 0.000 0.182 169 N C 0.597 175.850 175.510 -0.429 0.000 1.088 169 N CA 0.615 53.479 53.050 -0.312 0.000 0.879 169 N CB 0.468 38.694 38.487 -0.434 0.000 0.983 169 N HN 0.260 nan 8.380 nan 0.000 0.471 170 Y N -0.473 119.811 120.300 -0.027 0.000 2.425 170 Y HA 0.211 4.753 4.550 -0.013 0.000 0.261 170 Y C 0.482 176.407 175.900 0.042 0.000 1.084 170 Y CA -0.332 57.774 58.100 0.009 0.000 1.248 170 Y CB 1.141 39.609 38.460 0.013 0.000 1.270 170 Y HN -0.218 nan 8.280 nan 0.000 0.524 171 V N 0.597 120.579 119.914 0.113 0.000 2.378 171 V HA 0.412 4.524 4.120 -0.013 0.000 0.288 171 V C -0.352 175.764 176.094 0.036 0.000 1.016 171 V CA -0.692 61.655 62.300 0.078 0.000 0.840 171 V CB 1.151 32.899 31.823 -0.125 0.000 0.994 171 V HN 0.117 nan 8.190 nan 0.000 0.431 172 E N 3.647 123.896 120.200 0.082 0.000 2.415 172 E HA 0.224 4.566 4.350 -0.013 0.000 0.262 172 E C 0.002 176.623 176.600 0.035 0.000 1.038 172 E CA 0.075 56.507 56.400 0.053 0.000 0.921 172 E CB 1.775 31.518 29.700 0.072 0.000 0.950 172 E HN 0.933 nan 8.360 nan 0.000 0.438 173 V N 2.246 122.171 119.914 0.019 0.000 2.530 173 V HA 0.247 4.359 4.120 -0.013 0.000 0.282 173 V C -2.048 174.065 176.094 0.031 0.000 1.048 173 V CA -1.445 60.864 62.300 0.015 0.000 0.997 173 V CB 0.351 32.178 31.823 0.005 0.000 0.987 173 V HN 0.520 nan 8.190 nan 0.000 0.477 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.129 63.100 0.049 0.000 0.800 174 P CB 0.000 31.731 31.700 0.052 0.000 0.726