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 2z1b_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQSVLHSGYF HPLLRSWQTA ASTVSASNLI YPIFVTDVPD DVQPIASLPG DATA SEQUENCE VARYGVNQLE EMLRPLVEAG LRCVLIFGVP SRXXXXXXXX XXDSEDSPTI DATA SEQUENCE EAVRLLRKTF PSLLVACDVC LXXXXXXXXX XXXXXXXXXL SEESRQRLAE DATA SEQUENCE VALAYAKAGC QVVAPSDMMD GRVEAIKAAL LKHGLGNRVS VMSYSAKFAS DATA SEQUENCE CFYGPFRDAA QXXXXXXXXX XYQLPPGARG LALRAVARDI QEGADMLMVK DATA SEQUENCE PGLPYLDMVR EVKDKHPELP LAVYQVSGEF AMLWHGAQAG AFDLRTAVLE DATA SEQUENCE TMTAFRRAGA DIIITYFAPQ LLKWLK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.332 175.328 0.007 0.000 0.993 3 H CA 0.000 56.051 56.048 0.005 0.000 1.023 3 H CB 0.000 29.766 29.762 0.007 0.000 1.292 4 Q N 1.999 121.867 119.800 0.112 0.000 2.296 4 Q HA 0.380 4.720 4.340 0.001 0.000 0.263 4 Q C 0.534 176.564 176.000 0.049 0.000 1.026 4 Q CA 0.566 56.412 55.803 0.072 0.000 0.912 4 Q CB 1.153 29.922 28.738 0.052 0.000 1.198 4 Q HN 0.499 nan 8.270 nan 0.000 0.407 5 S N -0.419 115.309 115.700 0.047 0.000 4.636 5 S HA -0.047 4.423 4.470 0.001 0.000 0.044 5 S C -0.446 174.173 174.600 0.031 0.000 0.860 5 S CA -0.442 57.777 58.200 0.033 0.000 0.895 5 S CB -0.941 62.273 63.200 0.024 0.000 0.432 5 S HN 0.268 nan 8.310 nan 0.000 0.796 6 V N 3.146 123.086 119.914 0.044 0.000 2.389 6 V HA 0.549 4.669 4.120 0.001 0.000 0.264 6 V C 0.811 176.958 176.094 0.087 0.000 1.049 6 V CA -0.418 61.911 62.300 0.048 0.000 0.932 6 V CB 0.566 32.425 31.823 0.060 0.000 1.011 6 V HN 0.623 nan 8.190 nan 0.000 0.475 7 L N 4.873 126.160 121.223 0.107 0.000 2.408 7 L HA 0.172 4.512 4.340 0.001 0.000 0.215 7 L C 2.125 179.246 176.870 0.418 0.000 1.081 7 L CA 0.368 55.323 54.840 0.192 0.000 0.840 7 L CB -0.467 41.684 42.059 0.153 0.000 1.002 7 L HN 0.740 nan 8.230 nan 0.000 0.468 8 H N 0.512 119.735 119.070 0.254 0.000 2.357 8 H HA -0.170 4.387 4.556 0.001 0.000 0.296 8 H C 2.061 177.456 175.328 0.112 0.000 1.108 8 H CA 1.389 57.534 56.048 0.161 0.000 1.273 8 H CB 0.189 29.985 29.762 0.056 0.000 1.367 8 H HN 0.374 nan 8.280 nan 0.000 0.498 9 S N 0.147 116.024 115.700 0.294 0.000 2.894 9 S HA -0.003 4.467 4.470 0.001 0.000 0.231 9 S C 1.670 176.263 174.600 -0.011 0.000 0.971 9 S CA 0.364 58.680 58.200 0.194 0.000 1.005 9 S CB -0.045 63.285 63.200 0.216 0.000 0.799 9 S HN 0.463 nan 8.310 nan 0.000 0.527 10 G N -0.257 108.617 108.800 0.123 0.000 3.062 10 G HA2 0.407 4.368 3.960 0.001 0.000 0.228 10 G HA3 0.407 4.368 3.960 0.001 0.000 0.228 10 G C 0.582 175.542 174.900 0.100 0.000 1.094 10 G CA 0.240 45.404 45.100 0.107 0.000 0.782 10 G HN 0.644 nan 8.290 nan 0.000 0.541 11 Y N -1.668 118.374 120.300 -0.429 0.000 3.141 11 Y HA 0.310 4.861 4.550 0.001 0.000 0.143 11 Y C 1.469 177.080 175.900 -0.481 0.000 0.894 11 Y CA -1.041 56.832 58.100 -0.378 0.000 1.894 11 Y CB -0.939 37.429 38.460 -0.154 0.000 1.324 11 Y HN 0.328 nan 8.280 nan 0.000 0.280 12 F N 2.000 121.766 119.950 -0.305 0.000 3.042 12 F HA -0.232 4.295 4.527 0.001 0.000 0.260 12 F C -0.491 175.272 175.800 -0.063 0.000 0.956 12 F CA 1.298 59.140 58.000 -0.262 0.000 0.859 12 F CB -2.560 36.275 39.000 -0.276 0.000 0.879 12 F HN 0.746 nan 8.300 nan 0.000 0.664 13 H N 0.168 119.288 119.070 0.084 0.000 3.129 13 H HA 0.209 4.765 4.556 0.001 0.000 0.342 13 H C -2.302 172.972 175.328 -0.090 0.000 1.092 13 H CA -0.976 55.100 56.048 0.047 0.000 1.310 13 H CB 2.137 31.956 29.762 0.096 0.000 1.932 13 H HN -0.241 nan 8.280 nan 0.000 0.507 14 P HA -0.193 nan 4.420 nan 0.000 0.218 14 P C 1.366 178.647 177.300 -0.032 0.000 1.150 14 P CA 0.947 64.058 63.100 0.018 0.000 0.841 14 P CB 0.691 32.361 31.700 -0.049 0.000 0.784 15 L N -1.811 119.404 121.223 -0.012 0.000 2.307 15 L HA 0.134 4.475 4.340 0.001 0.000 0.211 15 L C 2.107 178.337 176.870 -1.066 0.000 1.099 15 L CA 0.983 55.478 54.840 -0.575 0.000 0.816 15 L CB -0.944 40.719 42.059 -0.661 0.000 0.952 15 L HN -0.168 nan 8.230 nan 0.000 0.455 16 L N -1.025 119.816 121.223 -0.637 0.000 2.627 16 L HA 0.142 4.482 4.340 0.001 0.000 0.232 16 L C 1.953 178.711 176.870 -0.187 0.000 1.150 16 L CA 0.755 55.296 54.840 -0.497 0.000 0.917 16 L CB -0.605 41.208 42.059 -0.410 0.000 1.104 16 L HN 0.163 nan 8.230 nan 0.000 0.445 17 R N -2.121 118.278 120.500 -0.169 0.000 2.125 17 R HA 0.101 4.441 4.340 0.001 0.000 0.195 17 R C 2.223 178.496 176.300 -0.044 0.000 1.138 17 R CA 0.975 57.050 56.100 -0.042 0.000 1.123 17 R CB -0.344 29.959 30.300 0.004 0.000 1.049 17 R HN 0.403 nan 8.270 nan 0.000 0.503 18 S N 0.456 116.100 115.700 -0.094 0.000 2.423 18 S HA -0.176 4.295 4.470 0.001 0.000 0.238 18 S C 1.443 176.128 174.600 0.142 0.000 1.028 18 S CA 0.958 59.150 58.200 -0.014 0.000 1.000 18 S CB -0.354 62.819 63.200 -0.044 0.000 0.797 18 S HN 0.341 nan 8.310 nan 0.000 0.487 19 W N 1.497 122.783 121.300 -0.024 0.000 2.452 19 W HA 0.274 4.934 4.660 0.001 0.000 0.313 19 W C 2.768 179.260 176.519 -0.046 0.000 1.176 19 W CA 0.307 57.631 57.345 -0.035 0.000 1.350 19 W CB -1.520 27.915 29.460 -0.042 0.000 1.148 19 W HN 0.372 nan 8.180 nan 0.000 0.498 20 Q N -0.302 119.613 119.800 0.192 0.000 2.376 20 Q HA -0.160 4.180 4.340 0.001 0.000 0.211 20 Q C 1.730 177.738 176.000 0.013 0.000 0.986 20 Q CA 1.831 57.665 55.803 0.051 0.000 0.886 20 Q CB -0.267 28.445 28.738 -0.043 0.000 0.927 20 Q HN 0.071 nan 8.270 nan 0.000 0.457 21 T N -1.309 113.266 114.554 0.035 0.000 3.132 21 T HA 0.529 4.879 4.350 0.001 0.000 0.274 21 T C -0.047 174.674 174.700 0.035 0.000 1.011 21 T CA 0.220 62.328 62.100 0.012 0.000 0.899 21 T CB -0.239 68.623 68.868 -0.010 0.000 1.089 21 T HN 0.329 nan 8.240 nan 0.000 0.543 22 A N 1.264 124.127 122.820 0.072 0.000 2.586 22 A HA 0.539 4.859 4.320 0.001 0.000 0.231 22 A C 0.986 178.590 177.584 0.034 0.000 1.055 22 A CA 0.414 52.493 52.037 0.071 0.000 0.756 22 A CB -0.860 18.189 19.000 0.082 0.000 0.988 22 A HN 1.839 nan 8.150 nan 0.000 0.509 23 A N 0.934 123.772 122.820 0.029 0.000 1.937 23 A HA 0.383 4.703 4.320 0.001 0.000 0.245 23 A C 0.629 178.221 177.584 0.014 0.000 1.310 23 A CA 1.120 53.168 52.037 0.017 0.000 0.668 23 A CB -1.780 17.227 19.000 0.012 0.000 1.247 23 A HN 2.898 nan 8.150 nan 0.000 0.260 24 S N -1.057 114.651 115.700 0.013 0.000 4.637 24 S HA 0.054 4.524 4.470 0.001 0.000 0.044 24 S C 0.013 174.615 174.600 0.003 0.000 0.860 24 S CA 0.747 58.952 58.200 0.008 0.000 0.906 24 S CB -1.344 61.856 63.200 -0.000 0.000 0.426 24 S HN 1.947 nan 8.310 nan 0.000 0.797 25 T N 2.671 117.230 114.554 0.008 0.000 4.219 25 T HA 0.335 4.685 4.350 0.001 0.000 0.263 25 T C 0.547 175.250 174.700 0.006 0.000 1.217 25 T CA 0.327 62.431 62.100 0.007 0.000 1.145 25 T CB -0.005 68.871 68.868 0.013 0.000 1.298 25 T HN 0.673 nan 8.240 nan 0.000 0.999 26 V N 3.583 123.497 119.914 0.001 0.000 2.814 26 V HA 0.340 4.460 4.120 0.001 0.000 0.307 26 V C 0.391 176.488 176.094 0.006 0.000 1.089 26 V CA 0.742 63.045 62.300 0.004 0.000 1.212 26 V CB 0.484 32.302 31.823 -0.008 0.000 0.912 26 V HN 0.963 nan 8.190 nan 0.000 0.497 27 S N 4.296 120.001 115.700 0.009 0.000 2.790 27 S HA 0.717 5.188 4.470 0.001 0.000 0.292 27 S C 0.856 175.458 174.600 0.004 0.000 1.197 27 S CA -0.172 58.032 58.200 0.006 0.000 0.851 27 S CB 1.103 64.305 63.200 0.004 0.000 1.217 27 S HN 1.596 nan 8.310 nan 0.000 0.526 28 A N 1.475 124.293 122.820 -0.004 0.000 1.958 28 A HA -0.094 4.227 4.320 0.001 0.000 0.221 28 A C 2.401 179.984 177.584 -0.003 0.000 1.178 28 A CA 2.963 54.995 52.037 -0.009 0.000 0.642 28 A CB -1.858 17.130 19.000 -0.019 0.000 0.816 28 A HN 1.523 nan 8.150 nan 0.000 0.453 29 S N 0.880 116.580 115.700 0.000 0.000 2.344 29 S HA -0.150 4.321 4.470 0.001 0.000 0.217 29 S C 1.098 175.702 174.600 0.007 0.000 1.033 29 S CA 1.043 59.245 58.200 0.004 0.000 1.017 29 S CB -0.881 62.322 63.200 0.004 0.000 0.941 29 S HN 0.560 nan 8.310 nan 0.000 0.430 30 N N 2.642 121.348 118.700 0.010 0.000 2.938 30 N HA 0.254 4.995 4.740 0.001 0.000 0.286 30 N C -0.853 174.668 175.510 0.019 0.000 1.316 30 N CA 0.438 53.497 53.050 0.015 0.000 1.063 30 N CB -0.648 37.853 38.487 0.022 0.000 1.388 30 N HN 0.528 nan 8.380 nan 0.000 0.545 31 L N 0.697 121.928 121.223 0.013 0.000 2.482 31 L HA 0.498 4.839 4.340 0.001 0.000 0.263 31 L C -1.103 175.775 176.870 0.014 0.000 0.957 31 L CA -0.867 53.983 54.840 0.016 0.000 0.836 31 L CB 1.892 43.965 42.059 0.024 0.000 1.324 31 L HN -0.136 nan 8.230 nan 0.000 0.406 32 I N 2.468 123.036 120.570 -0.002 0.000 2.498 32 I HA 0.397 4.567 4.170 0.001 0.000 0.290 32 I C -1.046 175.088 176.117 0.029 0.000 1.032 32 I CA -0.503 60.796 61.300 -0.001 0.000 1.073 32 I CB 1.733 39.694 38.000 -0.064 0.000 1.251 32 I HN 0.275 nan 8.210 nan 0.000 0.426 33 Y N 7.493 127.751 120.300 -0.069 0.000 2.335 33 Y HA 0.614 5.164 4.550 0.001 0.000 0.338 33 Y C -2.524 173.340 175.900 -0.060 0.000 0.977 33 Y CA -3.102 54.956 58.100 -0.070 0.000 1.114 33 Y CB 2.128 40.580 38.460 -0.014 0.000 1.182 33 Y HN 0.396 nan 8.280 nan 0.000 0.463 34 P HA 0.190 nan 4.420 nan 0.000 0.268 34 P C -0.733 175.912 177.300 -1.092 0.000 1.485 34 P CA 0.268 62.983 63.100 -0.642 0.000 1.102 34 P CB -0.430 31.003 31.700 -0.445 0.000 1.501 35 I N 0.125 120.336 120.570 -0.598 0.000 2.304 35 I HA 0.490 4.660 4.170 0.001 0.000 0.291 35 I C -0.699 175.259 176.117 -0.264 0.000 1.018 35 I CA -0.804 60.255 61.300 -0.402 0.000 1.260 35 I CB 0.394 38.375 38.000 -0.032 0.000 1.390 35 I HN -0.075 nan 8.210 nan 0.000 0.475 36 F N 5.371 125.417 119.950 0.161 0.000 2.394 36 F HA 0.635 5.163 4.527 0.001 0.000 0.340 36 F C 0.203 176.111 175.800 0.179 0.000 1.105 36 F CA -0.848 57.250 58.000 0.164 0.000 1.124 36 F CB 1.713 40.729 39.000 0.025 0.000 1.145 36 F HN 0.191 nan 8.300 nan 0.000 0.505 37 V N 1.762 121.885 119.914 0.348 0.000 2.577 37 V HA 0.478 4.599 4.120 0.001 0.000 0.303 37 V C -0.090 176.099 176.094 0.159 0.000 1.042 37 V CA -0.925 61.508 62.300 0.223 0.000 0.872 37 V CB 1.746 33.675 31.823 0.177 0.000 0.998 37 V HN 0.918 nan 8.190 nan 0.000 0.423 38 T N -0.457 114.158 114.554 0.101 0.000 2.897 38 T HA 0.365 4.715 4.350 0.001 0.000 0.278 38 T C 0.663 175.388 174.700 0.041 0.000 0.981 38 T CA -0.430 61.702 62.100 0.053 0.000 0.973 38 T CB 1.563 70.439 68.868 0.013 0.000 1.092 38 T HN 0.469 nan 8.240 nan 0.000 0.543 39 D N 0.441 120.854 120.400 0.022 0.000 2.225 39 D HA -0.103 4.537 4.640 0.001 0.000 0.229 39 D C 0.573 176.881 176.300 0.013 0.000 1.096 39 D CA 1.002 55.010 54.000 0.014 0.000 0.964 39 D CB -0.722 40.081 40.800 0.004 0.000 1.336 39 D HN 0.444 nan 8.370 nan 0.000 0.511 40 V N 3.243 123.161 119.914 0.006 0.000 2.486 40 V HA -0.077 4.043 4.120 0.001 0.000 0.290 40 V C -1.308 174.794 176.094 0.014 0.000 0.991 40 V CA -0.495 61.809 62.300 0.007 0.000 1.142 40 V CB 0.426 32.249 31.823 0.000 0.000 0.926 40 V HN 0.231 nan 8.190 nan 0.000 0.472 41 P HA -0.175 nan 4.420 nan 0.000 0.203 41 P C 0.341 177.662 177.300 0.036 0.000 1.002 41 P CA 1.084 64.204 63.100 0.032 0.000 0.964 41 P CB -0.071 31.645 31.700 0.026 0.000 0.727 42 D N 1.019 121.437 120.400 0.030 0.000 2.719 42 D HA 0.043 4.683 4.640 0.001 0.000 0.265 42 D C -0.454 175.858 176.300 0.020 0.000 1.360 42 D CA 1.304 55.323 54.000 0.031 0.000 1.438 42 D CB -1.155 39.659 40.800 0.023 0.000 1.158 42 D HN 0.235 nan 8.370 nan 0.000 0.537 43 D N -0.845 119.567 120.400 0.020 0.000 2.626 43 D HA 0.556 5.196 4.640 0.001 0.000 0.278 43 D C -0.864 175.407 176.300 -0.048 0.000 1.211 43 D CA -0.670 53.321 54.000 -0.015 0.000 0.903 43 D CB 1.758 42.543 40.800 -0.025 0.000 1.408 43 D HN -0.096 nan 8.370 nan 0.000 0.454 44 V N 1.374 121.215 119.914 -0.122 0.000 3.557 44 V HA 0.118 4.238 4.120 0.001 0.000 0.335 44 V C -1.123 174.812 176.094 -0.265 0.000 1.061 44 V CA -0.621 61.513 62.300 -0.277 0.000 1.507 44 V CB 0.817 32.539 31.823 -0.168 0.000 0.821 44 V HN 0.406 nan 8.190 nan 0.000 0.496 45 Q N 3.302 122.954 119.800 -0.248 0.000 2.344 45 Q HA 0.275 4.615 4.340 0.001 0.000 0.253 45 Q C -2.494 173.385 176.000 -0.201 0.000 1.050 45 Q CA -1.527 54.166 55.803 -0.183 0.000 0.912 45 Q CB 1.436 30.090 28.738 -0.139 0.000 1.258 45 Q HN 0.356 nan 8.270 nan 0.000 0.443 46 P HA 0.079 nan 4.420 nan 0.000 0.276 46 P C -0.769 176.448 177.300 -0.139 0.000 1.230 46 P CA -0.291 62.729 63.100 -0.132 0.000 0.776 46 P CB 0.578 32.222 31.700 -0.094 0.000 0.888 47 I N 2.529 123.008 120.570 -0.152 0.000 2.371 47 I HA 0.159 4.330 4.170 0.001 0.000 0.290 47 I C 1.506 177.513 176.117 -0.183 0.000 1.028 47 I CA 0.270 61.455 61.300 -0.191 0.000 1.345 47 I CB 0.436 38.288 38.000 -0.247 0.000 1.407 47 I HN 0.405 nan 8.210 nan 0.000 0.501 48 A N 4.183 126.907 122.820 -0.160 0.000 1.898 48 A HA -0.101 4.219 4.320 0.001 0.000 0.216 48 A C 2.198 179.690 177.584 -0.154 0.000 1.181 48 A CA 1.687 53.639 52.037 -0.143 0.000 0.620 48 A CB -0.502 18.431 19.000 -0.111 0.000 0.819 48 A HN 0.684 nan 8.150 nan 0.000 0.442 49 S N -0.859 114.754 115.700 -0.146 0.000 2.406 49 S HA 0.137 4.608 4.470 0.001 0.000 0.228 49 S C 0.608 175.110 174.600 -0.164 0.000 1.020 49 S CA 0.430 58.570 58.200 -0.099 0.000 0.965 49 S CB -0.166 62.984 63.200 -0.084 0.000 0.798 49 S HN 0.397 nan 8.310 nan 0.000 0.488 50 L N 2.784 123.819 121.223 -0.313 0.000 2.313 50 L HA 0.372 4.712 4.340 0.001 0.000 0.273 50 L C -2.771 173.803 176.870 -0.492 0.000 1.028 50 L CA -2.414 52.097 54.840 -0.547 0.000 0.871 50 L CB 1.380 43.035 42.059 -0.673 0.000 1.242 50 L HN -0.101 nan 8.230 nan 0.000 0.434 51 P HA -0.052 nan 4.420 nan 0.000 0.266 51 P C 0.849 177.956 177.300 -0.322 0.000 1.186 51 P CA 0.596 63.292 63.100 -0.673 0.000 0.767 51 P CB 0.583 31.192 31.700 -1.819 0.000 0.820 52 G N 0.844 109.579 108.800 -0.109 0.000 2.337 52 G HA2 -0.216 3.744 3.960 0.001 0.000 0.290 52 G HA3 -0.216 3.744 3.960 0.001 0.000 0.290 52 G C -0.009 174.979 174.900 0.148 0.000 1.003 52 G CA 0.141 45.305 45.100 0.107 0.000 0.825 52 G HN 0.488 nan 8.290 nan 0.000 0.509 53 V N -0.460 119.478 119.914 0.041 0.000 2.555 53 V HA 0.930 5.051 4.120 0.001 0.000 0.302 53 V C 0.394 176.538 176.094 0.085 0.000 1.038 53 V CA -0.108 62.258 62.300 0.110 0.000 0.887 53 V CB 1.706 33.498 31.823 -0.051 0.000 0.991 53 V HN 1.278 nan 8.190 nan 0.000 0.434 54 A N 4.311 127.255 122.820 0.207 0.000 2.593 54 A HA 0.842 5.162 4.320 0.001 0.000 0.290 54 A C -0.751 176.815 177.584 -0.031 0.000 1.126 54 A CA -0.963 51.006 52.037 -0.114 0.000 0.695 54 A CB 1.669 20.313 19.000 -0.594 0.000 1.290 54 A HN 0.770 nan 8.150 nan 0.000 0.414 55 R N 0.997 121.388 120.500 -0.183 0.000 2.666 55 R HA 0.321 4.662 4.340 0.001 0.000 0.275 55 R C -1.637 174.634 176.300 -0.048 0.000 1.266 55 R CA -0.120 55.999 56.100 0.032 0.000 1.401 55 R CB -0.009 30.292 30.300 0.001 0.000 1.145 55 R HN 0.559 nan 8.270 nan 0.000 0.581 56 Y N 0.843 121.213 120.300 0.117 0.000 2.587 56 Y HA 0.167 4.718 4.550 0.001 0.000 0.344 56 Y C 1.562 177.511 175.900 0.082 0.000 1.061 56 Y CA -0.405 57.750 58.100 0.091 0.000 1.370 56 Y CB 0.053 38.573 38.460 0.100 0.000 1.163 56 Y HN 0.527 nan 8.280 nan 0.000 0.527 57 G N 1.873 110.765 108.800 0.153 0.000 2.716 57 G HA2 0.193 4.154 3.960 0.001 0.000 0.251 57 G HA3 0.193 4.154 3.960 0.001 0.000 0.251 57 G C 0.953 175.917 174.900 0.108 0.000 1.224 57 G CA -0.440 44.727 45.100 0.111 0.000 0.891 57 G HN 0.556 nan 8.290 nan 0.000 0.561 58 V N 1.448 121.405 119.914 0.072 0.000 2.244 58 V HA -0.342 3.779 4.120 0.001 0.000 0.248 58 V C 2.588 178.709 176.094 0.046 0.000 1.038 58 V CA 2.583 64.912 62.300 0.048 0.000 1.026 58 V CB -0.989 30.849 31.823 0.024 0.000 0.660 58 V HN 0.735 nan 8.190 nan 0.000 0.472 59 N N 0.058 118.780 118.700 0.037 0.000 2.659 59 N HA -0.134 4.606 4.740 0.001 0.000 0.194 59 N C 1.109 176.653 175.510 0.056 0.000 1.140 59 N CA 0.697 53.768 53.050 0.034 0.000 0.936 59 N CB -0.164 38.340 38.487 0.028 0.000 0.970 59 N HN 0.571 nan 8.380 nan 0.000 0.449 60 Q N -0.691 119.160 119.800 0.086 0.000 2.135 60 Q HA 0.219 4.559 4.340 0.001 0.000 0.231 60 Q C 0.533 176.623 176.000 0.151 0.000 0.817 60 Q CA -0.073 55.809 55.803 0.132 0.000 1.073 60 Q CB 0.632 29.475 28.738 0.175 0.000 1.176 60 Q HN 0.287 nan 8.270 nan 0.000 0.478 61 L N 0.744 122.023 121.223 0.093 0.000 2.265 61 L HA 0.007 4.348 4.340 0.001 0.000 0.195 61 L C 1.370 178.273 176.870 0.054 0.000 1.083 61 L CA 1.240 56.121 54.840 0.069 0.000 0.798 61 L CB -0.101 41.983 42.059 0.042 0.000 0.989 61 L HN 0.255 nan 8.230 nan 0.000 0.472 62 E N 0.273 120.482 120.200 0.016 0.000 3.187 62 E HA -0.081 4.270 4.350 0.001 0.000 0.297 62 E C 0.068 176.733 176.600 0.109 0.000 1.515 62 E CA 0.331 56.752 56.400 0.036 0.000 1.641 62 E CB -0.241 29.424 29.700 -0.059 0.000 1.314 62 E HN 0.572 nan 8.360 nan 0.000 0.462 63 E N 0.116 120.382 120.200 0.110 0.000 3.566 63 E HA -0.048 4.303 4.350 0.001 0.000 0.241 63 E C 1.483 178.109 176.600 0.044 0.000 1.208 63 E CA 0.476 56.925 56.400 0.082 0.000 1.773 63 E CB -0.264 29.481 29.700 0.076 0.000 1.818 63 E HN 0.386 nan 8.360 nan 0.000 0.865 64 M N 0.710 120.298 119.600 -0.020 0.000 2.492 64 M HA 0.180 4.660 4.480 0.001 0.000 0.262 64 M C 1.467 177.731 176.300 -0.061 0.000 1.090 64 M CA 1.479 56.712 55.300 -0.111 0.000 1.110 64 M CB -0.148 32.211 32.600 -0.403 0.000 1.407 64 M HN -0.001 nan 8.290 nan 0.000 0.470 65 L N -0.538 120.710 121.223 0.042 0.000 2.145 65 L HA 0.160 4.500 4.340 0.001 0.000 0.201 65 L C 2.817 179.657 176.870 -0.051 0.000 1.075 65 L CA 0.644 55.533 54.840 0.082 0.000 0.773 65 L CB -0.611 41.660 42.059 0.352 0.000 0.936 65 L HN 0.310 nan 8.230 nan 0.000 0.451 66 R N 0.724 121.233 120.500 0.015 0.000 2.140 66 R HA -0.193 4.148 4.340 0.001 0.000 0.250 66 R C -0.605 175.594 176.300 -0.169 0.000 1.150 66 R CA 2.194 58.197 56.100 -0.162 0.000 0.966 66 R CB -1.065 29.264 30.300 0.048 0.000 0.869 66 R HN 0.273 nan 8.270 nan 0.000 0.445 67 P HA -0.096 nan 4.420 nan 0.000 0.229 67 P C 0.985 178.212 177.300 -0.122 0.000 1.160 67 P CA 1.154 64.197 63.100 -0.094 0.000 0.777 67 P CB 0.112 31.774 31.700 -0.062 0.000 0.814 68 L N -1.147 119.992 121.223 -0.141 0.000 2.202 68 L HA -0.001 4.339 4.340 0.001 0.000 0.205 68 L C 2.678 179.446 176.870 -0.170 0.000 1.083 68 L CA 0.513 55.262 54.840 -0.152 0.000 0.790 68 L CB -0.874 41.095 42.059 -0.150 0.000 0.942 68 L HN -0.236 nan 8.230 nan 0.000 0.452 69 V N 0.401 120.170 119.914 -0.242 0.000 2.332 69 V HA -0.277 3.843 4.120 0.001 0.000 0.248 69 V C 1.776 177.742 176.094 -0.213 0.000 1.055 69 V CA 1.829 63.948 62.300 -0.302 0.000 1.038 69 V CB -0.470 30.985 31.823 -0.613 0.000 0.651 69 V HN 0.481 nan 8.190 nan 0.000 0.450 70 E N -0.355 119.731 120.200 -0.191 0.000 2.403 70 E HA 0.262 4.613 4.350 0.001 0.000 0.187 70 E C 1.524 178.058 176.600 -0.109 0.000 1.073 70 E CA 0.491 56.811 56.400 -0.133 0.000 0.888 70 E CB 0.167 29.797 29.700 -0.117 0.000 1.035 70 E HN 0.583 nan 8.360 nan 0.000 0.471 71 A N 0.046 122.795 122.820 -0.118 0.000 2.288 71 A HA 0.482 4.802 4.320 0.001 0.000 0.216 71 A C 1.526 179.053 177.584 -0.094 0.000 1.199 71 A CA 0.657 52.629 52.037 -0.108 0.000 0.891 71 A CB 0.517 19.442 19.000 -0.125 0.000 0.923 71 A HN 0.350 nan 8.150 nan 0.000 0.500 72 G N -0.846 107.900 108.800 -0.090 0.000 3.435 72 G HA2 -0.015 3.945 3.960 0.001 0.000 0.197 72 G HA3 -0.015 3.945 3.960 0.001 0.000 0.197 72 G C 0.172 175.034 174.900 -0.063 0.000 1.497 72 G CA -0.205 44.854 45.100 -0.068 0.000 1.043 72 G HN 1.133 nan 8.290 nan 0.000 0.466 73 L N 1.761 122.942 121.223 -0.070 0.000 3.604 73 L HA 0.014 4.355 4.340 0.001 0.000 0.441 73 L C 1.564 178.415 176.870 -0.032 0.000 1.182 73 L CA 1.438 56.247 54.840 -0.052 0.000 0.725 73 L CB 0.365 42.383 42.059 -0.068 0.000 0.985 73 L HN 0.521 nan 8.230 nan 0.000 0.791 74 R N 3.650 124.147 120.500 -0.005 0.000 2.243 74 R HA 0.306 4.647 4.340 0.001 0.000 0.193 74 R C 0.223 176.541 176.300 0.031 0.000 0.933 74 R CA 0.991 57.095 56.100 0.007 0.000 1.105 74 R CB -0.456 29.848 30.300 0.006 0.000 1.169 74 R HN 0.800 nan 8.270 nan 0.000 0.599 75 C N 0.242 119.567 119.300 0.041 0.000 3.086 75 C HA 0.831 5.292 4.460 0.001 0.000 0.311 75 C C -0.687 174.353 174.990 0.083 0.000 1.260 75 C CA -0.948 58.105 59.018 0.060 0.000 1.426 75 C CB 1.631 29.396 27.740 0.043 0.000 1.826 75 C HN 0.156 nan 8.230 nan 0.000 0.474 76 V N 1.896 121.871 119.914 0.102 0.000 2.760 76 V HA 0.603 4.724 4.120 0.001 0.000 0.309 76 V C -0.607 175.549 176.094 0.103 0.000 1.077 76 V CA -0.741 61.635 62.300 0.127 0.000 0.910 76 V CB 1.380 33.309 31.823 0.176 0.000 1.008 76 V HN 1.098 nan 8.190 nan 0.000 0.424 77 L N 4.301 125.584 121.223 0.101 0.000 2.367 77 L HA 0.424 4.765 4.340 0.001 0.000 0.275 77 L C -0.542 176.443 176.870 0.192 0.000 1.129 77 L CA -0.253 54.676 54.840 0.147 0.000 0.839 77 L CB 1.235 43.462 42.059 0.281 0.000 1.133 77 L HN 0.591 nan 8.230 nan 0.000 0.453 78 I N 4.472 125.109 120.570 0.112 0.000 2.396 78 I HA 0.327 4.498 4.170 0.001 0.000 0.292 78 I C -0.347 175.811 176.117 0.069 0.000 0.999 78 I CA 0.430 61.815 61.300 0.142 0.000 1.310 78 I CB 0.928 38.994 38.000 0.110 0.000 1.404 78 I HN 0.205 nan 8.210 nan 0.000 0.496 79 F N 2.923 122.972 119.950 0.164 0.000 2.576 79 F HA 0.720 5.247 4.527 0.001 0.000 0.313 79 F C 0.459 176.386 175.800 0.211 0.000 1.078 79 F CA -0.752 57.402 58.000 0.256 0.000 0.921 79 F CB 2.448 41.721 39.000 0.456 0.000 1.232 79 F HN 0.426 nan 8.300 nan 0.000 0.459 80 G N 1.465 110.465 108.800 0.333 0.000 2.782 80 G HA2 0.536 4.496 3.960 0.001 0.000 0.289 80 G HA3 0.536 4.496 3.960 0.001 0.000 0.289 80 G C -1.746 173.252 174.900 0.163 0.000 1.463 80 G CA -0.518 44.705 45.100 0.204 0.000 1.019 80 G HN 0.448 nan 8.290 nan 0.000 0.536 81 V N 5.808 125.800 119.914 0.130 0.000 2.217 81 V HA 0.249 4.370 4.120 0.001 0.000 0.264 81 V C -1.157 174.954 176.094 0.029 0.000 1.107 81 V CA -1.234 61.100 62.300 0.056 0.000 0.913 81 V CB 0.637 32.460 31.823 -0.001 0.000 1.153 81 V HN 0.628 nan 8.190 nan 0.000 0.469 82 P HA 0.132 nan 4.420 nan 0.000 0.323 82 P C 0.620 177.919 177.300 -0.002 0.000 1.435 82 P CA 1.376 64.484 63.100 0.013 0.000 0.853 82 P CB 0.771 32.478 31.700 0.013 0.000 2.066 83 S N -3.826 111.872 115.700 -0.004 0.000 5.984 83 S HA 0.116 4.586 4.470 0.001 0.000 0.117 83 S C 0.684 175.279 174.600 -0.009 0.000 1.161 83 S CA -0.502 57.692 58.200 -0.010 0.000 1.393 83 S CB -0.282 62.910 63.200 -0.013 0.000 1.908 83 S HN 0.110 nan 8.310 nan 0.000 0.533 96 S N 0.808 116.509 115.700 0.002 0.000 2.355 96 S HA -0.041 4.430 4.470 0.001 0.000 0.222 96 S C 1.109 175.703 174.600 -0.010 0.000 1.031 96 S CA 1.784 59.983 58.200 -0.001 0.000 0.993 96 S CB 0.028 63.229 63.200 0.001 0.000 0.859 96 S HN 0.707 nan 8.310 nan 0.000 0.453 97 E N 1.067 121.256 120.200 -0.018 0.000 2.573 97 E HA 0.331 4.682 4.350 0.001 0.000 0.218 97 E C -1.670 174.904 176.600 -0.045 0.000 0.777 97 E CA -0.998 55.387 56.400 -0.025 0.000 0.970 97 E CB 0.484 30.173 29.700 -0.019 0.000 1.666 97 E HN 0.100 nan 8.360 nan 0.000 0.384 98 D N 1.320 121.693 120.400 -0.045 0.000 2.427 98 D HA 0.189 4.829 4.640 0.001 0.000 0.226 98 D C -0.421 175.846 176.300 -0.054 0.000 1.076 98 D CA -0.546 53.417 54.000 -0.062 0.000 0.849 98 D CB 1.292 42.062 40.800 -0.050 0.000 1.052 98 D HN 0.451 nan 8.370 nan 0.000 0.515 99 S N 1.678 117.335 115.700 -0.072 0.000 2.693 99 S HA 0.384 4.854 4.470 0.001 0.000 0.276 99 S C -1.509 173.068 174.600 -0.040 0.000 1.192 99 S CA -1.131 57.041 58.200 -0.046 0.000 0.994 99 S CB 1.628 64.803 63.200 -0.042 0.000 1.012 99 S HN 0.225 nan 8.310 nan 0.000 0.550 100 P HA -0.129 nan 4.420 nan 0.000 0.231 100 P C 1.258 178.568 177.300 0.017 0.000 1.154 100 P CA 1.402 64.513 63.100 0.018 0.000 0.762 100 P CB -0.618 31.111 31.700 0.049 0.000 0.790 101 T N -2.812 111.728 114.554 -0.024 0.000 2.818 101 T HA 0.007 4.357 4.350 0.001 0.000 0.246 101 T C 1.926 176.557 174.700 -0.115 0.000 1.036 101 T CA 0.337 62.409 62.100 -0.047 0.000 1.160 101 T CB -0.840 67.974 68.868 -0.090 0.000 0.869 101 T HN -0.167 nan 8.240 nan 0.000 0.419 102 I N 2.399 122.840 120.570 -0.214 0.000 2.361 102 I HA -0.056 4.115 4.170 0.001 0.000 0.251 102 I C 2.431 178.487 176.117 -0.102 0.000 1.133 102 I CA 1.246 62.424 61.300 -0.203 0.000 1.413 102 I CB -1.371 36.485 38.000 -0.240 0.000 1.073 102 I HN 0.472 nan 8.210 nan 0.000 0.424 103 E N 0.868 121.023 120.200 -0.075 0.000 2.268 103 E HA -0.103 4.247 4.350 0.001 0.000 0.195 103 E C 2.168 178.750 176.600 -0.030 0.000 0.995 103 E CA 1.133 57.506 56.400 -0.044 0.000 0.836 103 E CB 0.039 29.722 29.700 -0.028 0.000 0.763 103 E HN 0.526 nan 8.360 nan 0.000 0.491 104 A N 0.646 123.451 122.820 -0.024 0.000 1.909 104 A HA 0.023 4.343 4.320 0.001 0.000 0.209 104 A C 2.269 179.842 177.584 -0.018 0.000 1.247 104 A CA 0.348 52.381 52.037 -0.008 0.000 0.660 104 A CB -0.671 18.344 19.000 0.026 0.000 0.910 104 A HN 0.151 nan 8.150 nan 0.000 0.465 105 V N 1.257 121.162 119.914 -0.015 0.000 2.231 105 V HA -0.369 3.751 4.120 0.001 0.000 0.250 105 V C 2.426 178.507 176.094 -0.021 0.000 1.058 105 V CA 2.847 65.144 62.300 -0.004 0.000 1.022 105 V CB -0.786 31.041 31.823 0.006 0.000 0.640 105 V HN 0.648 nan 8.190 nan 0.000 0.445 106 R N -0.778 119.703 120.500 -0.032 0.000 2.226 106 R HA -0.207 4.134 4.340 0.001 0.000 0.246 106 R C 2.020 178.292 176.300 -0.046 0.000 1.161 106 R CA 1.864 57.944 56.100 -0.034 0.000 0.997 106 R CB -0.562 29.717 30.300 -0.036 0.000 0.870 106 R HN 0.578 nan 8.270 nan 0.000 0.465 107 L N 0.605 121.793 121.223 -0.059 0.000 2.062 107 L HA -0.028 4.313 4.340 0.001 0.000 0.202 107 L C 1.905 178.687 176.870 -0.148 0.000 1.079 107 L CA 1.366 56.150 54.840 -0.093 0.000 0.755 107 L CB -0.430 41.577 42.059 -0.087 0.000 0.913 107 L HN 0.022 nan 8.230 nan 0.000 0.445 108 L N -0.121 121.016 121.223 -0.142 0.000 2.283 108 L HA -0.255 4.086 4.340 0.001 0.000 0.217 108 L C 2.687 179.479 176.870 -0.130 0.000 1.104 108 L CA 1.038 55.769 54.840 -0.182 0.000 0.772 108 L CB -0.764 41.266 42.059 -0.049 0.000 0.899 108 L HN 0.308 nan 8.230 nan 0.000 0.439 109 R N 0.148 120.605 120.500 -0.072 0.000 2.066 109 R HA -0.030 4.310 4.340 0.001 0.000 0.224 109 R C 1.861 178.135 176.300 -0.042 0.000 1.122 109 R CA 0.716 56.799 56.100 -0.028 0.000 0.974 109 R CB -0.296 29.999 30.300 -0.009 0.000 0.871 109 R HN 0.236 nan 8.270 nan 0.000 0.435 110 K N 1.266 121.627 120.400 -0.064 0.000 2.706 110 K HA 0.010 4.331 4.320 0.001 0.000 0.217 110 K C 0.013 176.555 176.600 -0.097 0.000 1.019 110 K CA 0.552 56.805 56.287 -0.057 0.000 1.181 110 K CB 0.288 32.758 32.500 -0.049 0.000 0.940 110 K HN 0.039 nan 8.250 nan 0.000 0.491 111 T N -0.612 113.846 114.554 -0.160 0.000 3.467 111 T HA 0.179 4.530 4.350 0.001 0.000 0.258 111 T C -0.625 174.005 174.700 -0.116 0.000 0.999 111 T CA -0.119 61.801 62.100 -0.301 0.000 1.148 111 T CB 0.156 68.599 68.868 -0.708 0.000 1.186 111 T HN -0.014 nan 8.240 nan 0.000 0.401 112 F N 3.385 123.342 119.950 0.011 0.000 2.359 112 F HA 0.423 4.951 4.527 0.001 0.000 0.370 112 F C -1.705 174.101 175.800 0.010 0.000 1.077 112 F CA -3.662 54.343 58.000 0.009 0.000 1.136 112 F CB 0.878 39.883 39.000 0.009 0.000 1.387 112 F HN -0.005 nan 8.300 nan 0.000 0.468 113 P HA -0.211 nan 4.420 nan 0.000 0.214 113 P C 1.513 178.864 177.300 0.086 0.000 1.163 113 P CA 1.457 64.616 63.100 0.098 0.000 0.889 113 P CB 0.370 32.115 31.700 0.075 0.000 0.790 114 S N -1.243 114.506 115.700 0.082 0.000 2.701 114 S HA 0.080 4.551 4.470 0.001 0.000 0.220 114 S C 0.681 175.319 174.600 0.062 0.000 0.954 114 S CA -0.565 57.667 58.200 0.055 0.000 0.936 114 S CB -1.134 62.084 63.200 0.031 0.000 0.777 114 S HN -0.063 nan 8.310 nan 0.000 0.518 115 L N 2.319 123.605 121.223 0.104 0.000 2.350 115 L HA 0.482 4.822 4.340 0.001 0.000 0.275 115 L C -0.514 176.409 176.870 0.088 0.000 1.099 115 L CA -0.323 54.585 54.840 0.113 0.000 0.808 115 L CB 1.246 43.435 42.059 0.218 0.000 1.149 115 L HN 0.115 nan 8.230 nan 0.000 0.442 116 L N 6.603 127.869 121.223 0.072 0.000 2.277 116 L HA 0.389 4.730 4.340 0.001 0.000 0.284 116 L C -0.696 176.213 176.870 0.066 0.000 1.028 116 L CA -0.453 54.422 54.840 0.058 0.000 0.835 116 L CB 1.314 43.398 42.059 0.041 0.000 1.215 116 L HN 0.394 nan 8.230 nan 0.000 0.425 117 V N 4.372 124.327 119.914 0.067 0.000 2.715 117 V HA 0.407 4.527 4.120 0.001 0.000 0.299 117 V C 0.751 176.882 176.094 0.061 0.000 1.054 117 V CA -0.453 61.889 62.300 0.071 0.000 1.077 117 V CB 1.189 33.054 31.823 0.070 0.000 0.972 117 V HN 0.903 nan 8.190 nan 0.000 0.484 118 A N 4.145 127.004 122.820 0.066 0.000 2.483 118 A HA 0.533 4.853 4.320 0.001 0.000 0.308 118 A C -0.374 177.238 177.584 0.046 0.000 1.291 118 A CA -0.379 51.687 52.037 0.049 0.000 0.774 118 A CB 0.290 19.319 19.000 0.049 0.000 1.134 118 A HN 0.829 nan 8.150 nan 0.000 0.471 119 C N 1.664 120.989 119.300 0.043 0.000 2.452 119 C HA 0.543 5.003 4.460 0.001 0.000 0.379 119 C C 0.704 175.655 174.990 -0.065 0.000 1.275 119 C CA -0.074 58.976 59.018 0.053 0.000 2.056 119 C CB 0.170 28.012 27.740 0.172 0.000 2.506 119 C HN 0.896 nan 8.230 nan 0.000 0.560 120 D N 0.431 120.753 120.400 -0.129 0.000 2.442 120 D HA 0.778 5.418 4.640 0.001 0.000 0.254 120 D C -1.192 175.016 176.300 -0.154 0.000 1.069 120 D CA -0.159 53.733 54.000 -0.180 0.000 1.017 120 D CB 1.511 42.014 40.800 -0.494 0.000 1.172 120 D HN 0.317 nan 8.370 nan 0.000 0.561 121 V N 0.384 120.231 119.914 -0.112 0.000 2.891 121 V HA 0.386 4.507 4.120 0.001 0.000 0.304 121 V C -0.458 175.591 176.094 -0.074 0.000 1.171 121 V CA -0.776 61.472 62.300 -0.087 0.000 0.943 121 V CB 1.600 33.345 31.823 -0.129 0.000 1.037 121 V HN 0.875 nan 8.190 nan 0.000 0.427 122 C N 5.795 125.082 119.300 -0.020 0.000 4.051 122 C HA 0.358 4.819 4.460 0.001 0.000 0.358 122 C C -0.280 174.725 174.990 0.026 0.000 2.963 122 C CA -0.152 58.859 59.018 -0.013 0.000 1.549 122 C CB -1.642 26.099 27.740 0.002 0.000 2.653 122 C HN 0.901 nan 8.230 nan 0.000 0.333 143 S N -0.325 115.373 115.700 -0.003 0.000 3.429 143 S HA 0.073 4.543 4.470 0.001 0.000 0.237 143 S C 1.148 175.748 174.600 -0.000 0.000 1.037 143 S CA 0.417 58.616 58.200 -0.001 0.000 0.806 143 S CB 0.282 63.480 63.200 -0.002 0.000 0.882 143 S HN 0.689 nan 8.310 nan 0.000 0.556 144 E N 2.016 122.215 120.200 -0.000 0.000 2.046 144 E HA -0.010 4.340 4.350 0.001 0.000 0.190 144 E C 1.422 178.023 176.600 0.003 0.000 0.982 144 E CA 1.533 57.934 56.400 0.001 0.000 0.800 144 E CB -0.565 29.135 29.700 0.001 0.000 0.756 144 E HN 0.569 nan 8.360 nan 0.000 0.449 145 E N -0.519 119.682 120.200 0.002 0.000 2.533 145 E HA 0.052 4.402 4.350 0.001 0.000 0.201 145 E C 0.403 177.005 176.600 0.004 0.000 1.097 145 E CA 0.482 56.884 56.400 0.003 0.000 0.887 145 E CB 0.103 29.804 29.700 0.002 0.000 0.855 145 E HN 0.055 nan 8.360 nan 0.000 0.540 146 S N -0.989 114.713 115.700 0.004 0.000 2.730 146 S HA 0.227 4.698 4.470 0.001 0.000 0.244 146 S C 1.230 175.833 174.600 0.005 0.000 1.022 146 S CA -0.452 57.751 58.200 0.004 0.000 1.014 146 S CB 0.596 63.797 63.200 0.002 0.000 0.963 146 S HN 0.044 nan 8.310 nan 0.000 0.540 147 R N 2.922 123.425 120.500 0.006 0.000 2.040 147 R HA 0.039 4.379 4.340 0.001 0.000 0.219 147 R C 2.571 178.877 176.300 0.010 0.000 1.216 147 R CA 1.576 57.680 56.100 0.006 0.000 0.952 147 R CB -0.535 29.769 30.300 0.006 0.000 0.833 147 R HN 0.286 nan 8.270 nan 0.000 0.456 148 Q N 1.018 120.827 119.800 0.014 0.000 2.197 148 Q HA -0.290 4.050 4.340 0.001 0.000 0.211 148 Q C 1.852 177.865 176.000 0.022 0.000 0.993 148 Q CA 1.980 57.796 55.803 0.022 0.000 0.883 148 Q CB -0.532 28.220 28.738 0.025 0.000 0.916 148 Q HN 0.375 nan 8.270 nan 0.000 0.418 149 R N 0.267 120.779 120.500 0.019 0.000 2.070 149 R HA -0.060 4.280 4.340 0.001 0.000 0.233 149 R C 2.426 178.737 176.300 0.018 0.000 1.137 149 R CA 1.248 57.361 56.100 0.021 0.000 0.945 149 R CB -0.561 29.750 30.300 0.017 0.000 0.845 149 R HN 0.243 nan 8.270 nan 0.000 0.430 150 L N 0.285 121.514 121.223 0.010 0.000 2.651 150 L HA -0.108 4.233 4.340 0.001 0.000 0.236 150 L C 1.224 178.088 176.870 -0.009 0.000 1.173 150 L CA 1.312 56.152 54.840 -0.000 0.000 0.843 150 L CB -0.093 41.963 42.059 -0.005 0.000 0.964 150 L HN 0.211 nan 8.230 nan 0.000 0.454 151 A N -1.055 121.766 122.820 0.001 0.000 1.852 151 A HA 0.082 4.403 4.320 0.001 0.000 0.205 151 A C 1.842 179.431 177.584 0.008 0.000 1.757 151 A CA 0.339 52.374 52.037 -0.004 0.000 1.088 151 A CB -0.328 18.676 19.000 0.007 0.000 1.079 151 A HN 0.475 nan 8.150 nan 0.000 0.524 152 E N 0.737 120.952 120.200 0.026 0.000 2.339 152 E HA -0.156 4.194 4.350 0.001 0.000 0.201 152 E C 1.334 177.958 176.600 0.039 0.000 1.015 152 E CA 1.628 58.047 56.400 0.033 0.000 0.841 152 E CB -0.459 29.266 29.700 0.042 0.000 0.754 152 E HN 0.300 nan 8.360 nan 0.000 0.508 153 V N 2.034 121.981 119.914 0.055 0.000 2.251 153 V HA -0.178 3.943 4.120 0.001 0.000 0.237 153 V C 2.598 178.812 176.094 0.199 0.000 1.040 153 V CA 1.721 64.098 62.300 0.128 0.000 1.005 153 V CB -1.006 30.892 31.823 0.125 0.000 0.645 153 V HN 0.490 nan 8.190 nan 0.000 0.458 154 A N -0.614 122.202 122.820 -0.006 0.000 2.159 154 A HA -0.270 4.050 4.320 0.001 0.000 0.222 154 A C 2.184 179.766 177.584 -0.004 0.000 1.163 154 A CA 2.168 54.027 52.037 -0.296 0.000 0.664 154 A CB -0.760 18.033 19.000 -0.344 0.000 0.803 154 A HN 0.543 nan 8.150 nan 0.000 0.470 155 L N -1.550 119.700 121.223 0.044 0.000 2.313 155 L HA -0.012 4.328 4.340 0.001 0.000 0.214 155 L C 2.711 179.612 176.870 0.052 0.000 1.119 155 L CA 0.927 55.766 54.840 -0.001 0.000 0.809 155 L CB -0.254 41.734 42.059 -0.117 0.000 0.933 155 L HN 0.407 nan 8.230 nan 0.000 0.449 156 A N -0.759 122.148 122.820 0.145 0.000 1.969 156 A HA -0.214 4.107 4.320 0.001 0.000 0.218 156 A C 1.831 179.472 177.584 0.095 0.000 1.169 156 A CA 1.214 53.295 52.037 0.074 0.000 0.635 156 A CB -0.680 18.333 19.000 0.022 0.000 0.810 156 A HN 0.473 nan 8.150 nan 0.000 0.445 157 Y N 0.155 120.435 120.300 -0.032 0.000 2.145 157 Y HA -0.083 4.467 4.550 0.001 0.000 0.286 157 Y C 2.925 178.812 175.900 -0.023 0.000 1.145 157 Y CA 0.398 58.485 58.100 -0.022 0.000 1.148 157 Y CB -1.189 37.260 38.460 -0.018 0.000 0.981 157 Y HN 0.305 nan 8.280 nan 0.000 0.507 158 A N 0.789 123.707 122.820 0.163 0.000 1.859 158 A HA -0.300 4.021 4.320 0.001 0.000 0.218 158 A C 2.194 179.801 177.584 0.039 0.000 1.209 158 A CA 2.491 54.568 52.037 0.067 0.000 0.639 158 A CB -0.808 18.205 19.000 0.022 0.000 0.835 158 A HN 0.475 nan 8.150 nan 0.000 0.450 159 K N -0.352 120.059 120.400 0.018 0.000 2.280 159 K HA 0.010 4.330 4.320 0.001 0.000 0.202 159 K C 1.779 178.383 176.600 0.007 0.000 1.047 159 K CA 0.859 57.149 56.287 0.004 0.000 0.942 159 K CB -0.284 32.208 32.500 -0.013 0.000 0.739 159 K HN 0.462 nan 8.250 nan 0.000 0.457 160 A N 0.574 123.401 122.820 0.012 0.000 2.235 160 A HA 0.169 4.490 4.320 0.001 0.000 0.208 160 A C 1.384 178.974 177.584 0.010 0.000 1.172 160 A CA 0.824 52.859 52.037 -0.003 0.000 0.786 160 A CB -0.425 18.557 19.000 -0.030 0.000 0.804 160 A HN 0.423 nan 8.150 nan 0.000 0.479 161 G N -1.840 106.973 108.800 0.023 0.000 2.157 161 G HA2 -0.271 3.689 3.960 0.001 0.000 0.239 161 G HA3 -0.271 3.689 3.960 0.001 0.000 0.239 161 G C 0.618 175.543 174.900 0.041 0.000 0.982 161 G CA 0.201 45.317 45.100 0.025 0.000 0.650 161 G HN 1.141 nan 8.290 nan 0.000 0.527 162 C N -0.163 119.175 119.300 0.064 0.000 2.837 162 C HA 0.471 4.932 4.460 0.001 0.000 0.381 162 C C 1.842 176.864 174.990 0.053 0.000 1.298 162 C CA 1.558 60.626 59.018 0.083 0.000 2.083 162 C CB 0.569 28.393 27.740 0.139 0.000 2.664 162 C HN 0.672 nan 8.230 nan 0.000 0.736 163 Q N 0.467 120.295 119.800 0.047 0.000 2.237 163 Q HA 0.308 4.648 4.340 0.001 0.000 0.254 163 Q C -0.876 175.135 176.000 0.019 0.000 0.771 163 Q CA 0.124 55.946 55.803 0.031 0.000 0.958 163 Q CB 0.823 29.581 28.738 0.034 0.000 1.202 163 Q HN 0.578 nan 8.270 nan 0.000 0.492 164 V N 1.693 121.616 119.914 0.016 0.000 2.808 164 V HA 0.459 4.579 4.120 0.001 0.000 0.308 164 V C -0.748 175.330 176.094 -0.026 0.000 1.099 164 V CA -0.981 61.317 62.300 -0.003 0.000 0.920 164 V CB 2.232 34.055 31.823 0.001 0.000 1.014 164 V HN 0.084 nan 8.190 nan 0.000 0.425 165 V N 0.892 120.775 119.914 -0.052 0.000 2.680 165 V HA 1.037 5.157 4.120 0.001 0.000 0.309 165 V C -0.044 176.025 176.094 -0.043 0.000 1.052 165 V CA -0.799 61.440 62.300 -0.101 0.000 0.908 165 V CB 1.764 33.492 31.823 -0.158 0.000 1.001 165 V HN 1.316 nan 8.190 nan 0.000 0.431 166 A N 4.730 127.549 122.820 -0.002 0.000 2.745 166 A HA 0.761 5.082 4.320 0.001 0.000 0.301 166 A C -2.817 174.954 177.584 0.313 0.000 1.188 166 A CA -1.386 50.742 52.037 0.152 0.000 0.746 166 A CB 1.059 20.127 19.000 0.114 0.000 1.207 166 A HN 0.718 nan 8.150 nan 0.000 0.432 167 P HA 0.153 nan 4.420 nan 0.000 0.276 167 P C -0.028 177.212 177.300 -0.100 0.000 1.243 167 P CA 0.286 63.400 63.100 0.024 0.000 0.768 167 P CB 1.189 32.888 31.700 -0.002 0.000 0.856 168 S N 1.682 117.120 115.700 -0.435 0.000 2.252 168 S HA 0.351 4.821 4.470 0.001 0.000 0.180 168 S C 0.180 174.569 174.600 -0.353 0.000 1.534 168 S CA -0.566 57.149 58.200 -0.808 0.000 1.141 168 S CB -0.247 62.186 63.200 -1.278 0.000 1.122 168 S HN 0.577 nan 8.310 nan 0.000 0.475 169 D N 1.560 121.831 120.400 -0.215 0.000 2.411 169 D HA -0.025 4.616 4.640 0.001 0.000 0.374 169 D C 0.738 176.982 176.300 -0.093 0.000 1.187 169 D CA -0.298 53.626 54.000 -0.126 0.000 0.928 169 D CB -0.376 40.383 40.800 -0.068 0.000 1.402 169 D HN 0.339 nan 8.370 nan 0.000 0.478 170 M N -0.102 119.445 119.600 -0.089 0.000 2.813 170 M HA -0.187 4.293 4.480 0.001 0.000 0.158 170 M C 0.168 176.445 176.300 -0.039 0.000 0.678 170 M CA 0.894 56.154 55.300 -0.067 0.000 0.585 170 M CB -2.119 30.417 32.600 -0.107 0.000 2.137 170 M HN 0.229 nan 8.290 nan 0.000 0.323 171 M N 2.014 121.599 119.600 -0.025 0.000 3.282 171 M HA 0.088 4.569 4.480 0.001 0.000 0.242 171 M C 0.452 176.746 176.300 -0.010 0.000 1.568 171 M CA -0.157 55.138 55.300 -0.008 0.000 1.668 171 M CB -1.339 31.260 32.600 -0.002 0.000 1.236 171 M HN 0.108 nan 8.290 nan 0.000 0.527 172 D N 2.069 122.462 120.400 -0.013 0.000 4.428 172 D HA -0.134 4.506 4.640 0.001 0.000 0.170 172 D C 1.271 177.568 176.300 -0.006 0.000 1.041 172 D CA 2.172 56.165 54.000 -0.011 0.000 0.673 172 D CB 0.413 41.206 40.800 -0.011 0.000 1.183 172 D HN 0.978 nan 8.370 nan 0.000 0.623 173 G N 3.521 112.319 108.800 -0.004 0.000 2.218 173 G HA2 -0.319 3.641 3.960 0.001 0.000 0.216 173 G HA3 -0.319 3.641 3.960 0.001 0.000 0.216 173 G C 1.357 176.257 174.900 -0.000 0.000 0.994 173 G CA 0.733 45.833 45.100 -0.001 0.000 0.637 173 G HN 0.656 nan 8.290 nan 0.000 0.505 174 R N 0.848 121.346 120.500 -0.003 0.000 2.088 174 R HA 0.052 4.392 4.340 0.001 0.000 0.232 174 R C 2.277 178.577 176.300 -0.001 0.000 1.136 174 R CA 1.961 58.059 56.100 -0.004 0.000 0.926 174 R CB -1.188 29.107 30.300 -0.009 0.000 0.837 174 R HN 0.495 nan 8.270 nan 0.000 0.429 175 V N 2.264 122.180 119.914 0.003 0.000 2.242 175 V HA -0.367 3.753 4.120 0.001 0.000 0.257 175 V C 2.710 178.807 176.094 0.005 0.000 1.073 175 V CA 2.575 64.878 62.300 0.006 0.000 1.058 175 V CB -0.944 30.884 31.823 0.009 0.000 0.664 175 V HN 0.570 nan 8.190 nan 0.000 0.451 176 E N 1.093 121.297 120.200 0.006 0.000 2.031 176 E HA -0.189 4.161 4.350 0.001 0.000 0.193 176 E C 2.068 178.674 176.600 0.010 0.000 0.994 176 E CA 2.001 58.406 56.400 0.009 0.000 0.800 176 E CB -0.717 28.987 29.700 0.008 0.000 0.752 176 E HN 0.503 nan 8.360 nan 0.000 0.447 177 A N 0.595 123.420 122.820 0.009 0.000 1.940 177 A HA -0.121 4.200 4.320 0.001 0.000 0.219 177 A C 2.396 179.989 177.584 0.015 0.000 1.176 177 A CA 1.636 53.681 52.037 0.013 0.000 0.631 177 A CB -0.759 18.247 19.000 0.010 0.000 0.814 177 A HN 0.409 nan 8.150 nan 0.000 0.446 178 I N -0.999 119.575 120.570 0.006 0.000 2.133 178 I HA -0.233 3.937 4.170 0.001 0.000 0.238 178 I C 2.517 178.640 176.117 0.010 0.000 1.074 178 I CA 1.796 63.095 61.300 -0.000 0.000 1.342 178 I CB -0.314 37.676 38.000 -0.017 0.000 1.053 178 I HN 0.215 nan 8.210 nan 0.000 0.404 179 K N 1.626 122.032 120.400 0.010 0.000 2.001 179 K HA -0.186 4.134 4.320 0.001 0.000 0.214 179 K C 2.120 178.737 176.600 0.029 0.000 1.050 179 K CA 2.016 58.312 56.287 0.016 0.000 0.934 179 K CB -0.697 31.812 32.500 0.013 0.000 0.718 179 K HN 0.291 nan 8.250 nan 0.000 0.443 180 A N 0.331 123.168 122.820 0.027 0.000 1.997 180 A HA -0.228 4.092 4.320 0.001 0.000 0.221 180 A C 2.317 179.935 177.584 0.056 0.000 1.172 180 A CA 2.518 54.575 52.037 0.032 0.000 0.645 180 A CB -1.130 17.885 19.000 0.024 0.000 0.813 180 A HN 0.484 nan 8.150 nan 0.000 0.454 181 A N -0.284 122.578 122.820 0.070 0.000 1.841 181 A HA 0.023 4.343 4.320 0.001 0.000 0.214 181 A C 2.175 179.863 177.584 0.173 0.000 1.195 181 A CA 1.418 53.532 52.037 0.129 0.000 0.611 181 A CB -0.688 18.361 19.000 0.082 0.000 0.835 181 A HN 0.478 nan 8.150 nan 0.000 0.443 182 L N -0.419 120.856 121.223 0.086 0.000 1.989 182 L HA -0.228 4.113 4.340 0.001 0.000 0.211 182 L C 2.636 179.560 176.870 0.090 0.000 1.071 182 L CA 1.426 56.308 54.840 0.070 0.000 0.749 182 L CB -0.870 41.208 42.059 0.030 0.000 0.890 182 L HN 0.360 nan 8.230 nan 0.000 0.431 183 L N -0.289 120.972 121.223 0.064 0.000 2.043 183 L HA -0.267 4.074 4.340 0.001 0.000 0.212 183 L C 2.775 179.676 176.870 0.052 0.000 1.075 183 L CA 1.389 56.258 54.840 0.048 0.000 0.752 183 L CB -0.659 41.419 42.059 0.032 0.000 0.891 183 L HN 0.315 nan 8.230 nan 0.000 0.432 184 K N -0.068 120.370 120.400 0.064 0.000 1.965 184 K HA -0.230 4.090 4.320 0.001 0.000 0.220 184 K C 2.110 178.705 176.600 -0.007 0.000 1.046 184 K CA 2.096 58.387 56.287 0.007 0.000 0.974 184 K CB -0.274 32.206 32.500 -0.033 0.000 0.738 184 K HN 0.238 nan 8.250 nan 0.000 0.444 185 H N -1.276 117.800 119.070 0.010 0.000 2.255 185 H HA -0.115 4.441 4.556 0.001 0.000 0.290 185 H C 0.947 176.281 175.328 0.011 0.000 1.087 185 H CA 2.010 58.065 56.048 0.011 0.000 1.213 185 H CB -0.249 29.521 29.762 0.015 0.000 1.349 185 H HN 0.648 nan 8.280 nan 0.000 0.487 186 G N -1.973 106.919 108.800 0.153 0.000 2.927 186 G HA2 0.147 4.108 3.960 0.001 0.000 0.234 186 G HA3 0.147 4.108 3.960 0.001 0.000 0.234 186 G C -0.091 174.849 174.900 0.065 0.000 3.444 186 G CA -0.143 45.006 45.100 0.082 0.000 0.715 186 G HN 0.303 nan 8.290 nan 0.000 0.422 187 L N -0.336 120.922 121.223 0.059 0.000 3.888 187 L HA 0.230 4.570 4.340 0.001 0.000 0.369 187 L C 2.376 179.265 176.870 0.031 0.000 1.200 187 L CA 0.309 55.173 54.840 0.039 0.000 1.268 187 L CB 0.244 42.322 42.059 0.032 0.000 1.573 187 L HN 0.412 nan 8.230 nan 0.000 0.632 188 G N 2.015 110.836 108.800 0.036 0.000 2.596 188 G HA2 -0.352 3.608 3.960 0.001 0.000 0.223 188 G HA3 -0.352 3.608 3.960 0.001 0.000 0.223 188 G C 1.176 176.088 174.900 0.020 0.000 1.120 188 G CA 1.696 46.812 45.100 0.027 0.000 0.752 188 G HN 0.585 nan 8.290 nan 0.000 0.596 189 N N -0.294 118.418 118.700 0.019 0.000 2.325 189 N HA 0.022 4.762 4.740 0.001 0.000 0.182 189 N C 1.726 177.245 175.510 0.015 0.000 1.088 189 N CA 0.129 53.188 53.050 0.016 0.000 0.879 189 N CB -0.137 38.359 38.487 0.015 0.000 0.983 189 N HN 0.399 nan 8.380 nan 0.000 0.471 190 R N 0.614 121.125 120.500 0.017 0.000 2.427 190 R HA 0.292 4.632 4.340 0.001 0.000 0.262 190 R C -0.979 175.331 176.300 0.016 0.000 0.943 190 R CA 0.019 56.130 56.100 0.017 0.000 1.081 190 R CB 0.339 30.650 30.300 0.019 0.000 1.166 190 R HN -0.046 nan 8.270 nan 0.000 0.534 191 V N 1.357 121.279 119.914 0.013 0.000 2.624 191 V HA 0.162 4.282 4.120 0.001 0.000 0.294 191 V C -0.342 175.755 176.094 0.004 0.000 1.077 191 V CA -0.924 61.382 62.300 0.009 0.000 0.905 191 V CB 1.611 33.438 31.823 0.007 0.000 1.025 191 V HN 0.302 nan 8.190 nan 0.000 0.440 192 S N 4.257 119.958 115.700 0.002 0.000 2.652 192 S HA 0.790 5.260 4.470 0.001 0.000 0.270 192 S C -0.490 174.105 174.600 -0.009 0.000 1.243 192 S CA -0.638 57.561 58.200 -0.002 0.000 0.999 192 S CB 1.969 65.169 63.200 -0.001 0.000 0.973 192 S HN 0.529 nan 8.310 nan 0.000 0.544 193 V N 2.822 122.731 119.914 -0.009 0.000 2.444 193 V HA 0.420 4.541 4.120 0.001 0.000 0.294 193 V C -0.229 175.856 176.094 -0.014 0.000 1.022 193 V CA -0.504 61.789 62.300 -0.013 0.000 0.850 193 V CB 1.350 33.169 31.823 -0.007 0.000 0.992 193 V HN 1.024 nan 8.190 nan 0.000 0.426 194 M N 4.490 124.076 119.600 -0.023 0.000 3.145 194 M HA 0.326 4.806 4.480 0.001 0.000 0.254 194 M C 0.430 176.706 176.300 -0.041 0.000 1.264 194 M CA -0.106 55.165 55.300 -0.048 0.000 1.293 194 M CB 0.445 32.996 32.600 -0.081 0.000 1.170 194 M HN 0.735 nan 8.290 nan 0.000 0.572 195 S N 1.286 116.990 115.700 0.005 0.000 2.552 195 S HA -0.037 4.433 4.470 0.001 0.000 0.289 195 S C 0.559 175.201 174.600 0.070 0.000 1.304 195 S CA 0.182 58.424 58.200 0.069 0.000 1.063 195 S CB 0.402 63.629 63.200 0.045 0.000 0.848 195 S HN 0.657 nan 8.310 nan 0.000 0.499 196 Y N 4.019 124.313 120.300 -0.009 0.000 2.571 196 Y HA -0.047 4.503 4.550 0.001 0.000 0.294 196 Y C 2.066 177.964 175.900 -0.003 0.000 1.141 196 Y CA 0.790 58.890 58.100 0.000 0.000 1.308 196 Y CB -0.821 37.637 38.460 -0.004 0.000 1.002 196 Y HN 0.907 nan 8.280 nan 0.000 0.551 197 S N 0.113 115.887 115.700 0.123 0.000 4.149 197 S HA -0.401 4.070 4.470 0.001 0.000 0.539 197 S C 1.097 175.730 174.600 0.055 0.000 1.811 197 S CA 0.998 59.228 58.200 0.051 0.000 4.174 197 S CB -1.628 61.580 63.200 0.012 0.000 0.756 197 S HN 0.587 nan 8.310 nan 0.000 0.470 198 A N 2.778 125.646 122.820 0.079 0.000 2.981 198 A HA 0.444 4.764 4.320 0.001 0.000 0.280 198 A C 0.236 178.004 177.584 0.307 0.000 1.743 198 A CA 0.197 52.319 52.037 0.141 0.000 1.430 198 A CB -0.542 18.631 19.000 0.288 0.000 1.085 198 A HN 0.426 nan 8.150 nan 0.000 0.597 199 K N 2.716 123.212 120.400 0.160 0.000 2.268 199 K HA 0.413 4.733 4.320 0.001 0.000 0.276 199 K C -1.297 175.392 176.600 0.148 0.000 1.080 199 K CA -0.441 55.974 56.287 0.213 0.000 0.910 199 K CB 0.176 32.736 32.500 0.100 0.000 1.163 199 K HN 0.376 nan 8.250 nan 0.000 0.465 200 F N 2.031 121.859 119.950 -0.203 0.000 2.412 200 F HA 0.248 4.775 4.527 0.000 0.000 0.348 200 F C 0.901 176.645 175.800 -0.094 0.000 1.102 200 F CA -1.239 56.610 58.000 -0.252 0.000 1.196 200 F CB 1.083 39.693 39.000 -0.650 0.000 1.144 200 F HN 0.484 nan 8.300 nan 0.000 0.541 201 A N 2.844 125.651 122.820 -0.022 0.000 2.805 201 A HA 0.425 4.746 4.320 0.001 0.000 0.301 201 A C 0.359 178.004 177.584 0.101 0.000 1.557 201 A CA -0.051 51.918 52.037 -0.114 0.000 1.254 201 A CB -0.573 18.278 19.000 -0.248 0.000 1.114 201 A HN 0.607 nan 8.150 nan 0.000 0.553 202 S N 1.047 116.930 115.700 0.305 0.000 2.537 202 S HA 0.345 4.815 4.470 0.001 0.000 0.301 202 S C 1.458 176.237 174.600 0.298 0.000 1.092 202 S CA -0.205 58.211 58.200 0.359 0.000 1.048 202 S CB 0.755 64.323 63.200 0.614 0.000 1.053 202 S HN 1.245 nan 8.310 nan 0.000 0.501 203 C N 3.797 123.116 119.300 0.032 0.000 2.413 203 C HA -0.033 4.427 4.460 0.001 0.000 0.276 203 C C 2.163 177.215 174.990 0.103 0.000 1.236 203 C CA 0.803 59.814 59.018 -0.011 0.000 1.735 203 C CB -2.252 25.380 27.740 -0.179 0.000 2.031 203 C HN 0.888 nan 8.230 nan 0.000 0.474 204 F N 1.096 121.186 119.950 0.234 0.000 2.158 204 F HA -0.234 4.293 4.527 0.001 0.000 0.299 204 F C 2.412 178.323 175.800 0.186 0.000 1.060 204 F CA 2.170 60.278 58.000 0.180 0.000 1.284 204 F CB -1.636 37.447 39.000 0.138 0.000 1.035 204 F HN 0.256 nan 8.300 nan 0.000 0.496 205 Y N 0.176 120.654 120.300 0.295 0.000 2.181 205 Y HA -0.256 4.295 4.550 0.000 0.000 0.284 205 Y C 2.622 178.667 175.900 0.241 0.000 1.179 205 Y CA 0.971 59.218 58.100 0.246 0.000 1.179 205 Y CB -1.165 37.413 38.460 0.197 0.000 0.973 205 Y HN 0.151 nan 8.280 nan 0.000 0.519 206 G N 0.843 109.842 108.800 0.332 0.000 3.824 206 G HA2 -0.403 3.558 3.960 0.001 0.000 0.280 206 G HA3 -0.403 3.558 3.960 0.001 0.000 0.280 206 G C -0.531 174.468 174.900 0.165 0.000 0.963 206 G CA 1.770 46.994 45.100 0.207 0.000 0.865 206 G HN 0.288 nan 8.290 nan 0.000 1.379 207 P HA -0.196 nan 4.420 nan 0.000 0.220 207 P C 1.729 179.035 177.300 0.009 0.000 1.155 207 P CA 1.732 64.853 63.100 0.034 0.000 0.880 207 P CB -0.219 31.481 31.700 0.001 0.000 0.790 208 F N 0.525 120.438 119.950 -0.061 0.000 2.091 208 F HA -0.238 4.290 4.527 0.000 0.000 0.299 208 F C 2.186 177.926 175.800 -0.100 0.000 1.103 208 F CA 1.575 59.527 58.000 -0.080 0.000 1.228 208 F CB -0.503 38.556 39.000 0.099 0.000 0.984 208 F HN -0.248 nan 8.300 nan 0.000 0.477 209 R N 0.623 121.124 120.500 0.002 0.000 2.103 209 R HA -0.212 4.128 4.340 0.001 0.000 0.242 209 R C 1.603 177.777 176.300 -0.211 0.000 1.142 209 R CA 1.852 57.889 56.100 -0.105 0.000 0.960 209 R CB -1.592 28.716 30.300 0.014 0.000 0.858 209 R HN 0.331 nan 8.270 nan 0.000 0.439 210 D N -0.189 120.106 120.400 -0.175 0.000 2.411 210 D HA -0.063 4.577 4.640 0.001 0.000 0.226 210 D C 1.028 177.144 176.300 -0.306 0.000 0.988 210 D CA 1.028 54.911 54.000 -0.195 0.000 0.938 210 D CB 0.156 40.867 40.800 -0.149 0.000 0.883 210 D HN 0.336 nan 8.370 nan 0.000 0.525 211 A N -0.784 121.753 122.820 -0.472 0.000 2.312 211 A HA 0.612 4.933 4.320 0.001 0.000 0.215 211 A C 1.752 178.948 177.584 -0.647 0.000 1.256 211 A CA 0.493 52.130 52.037 -0.667 0.000 0.966 211 A CB 0.504 18.853 19.000 -1.085 0.000 1.053 211 A HN 0.170 nan 8.150 nan 0.000 0.510 212 A N -1.679 120.803 122.820 -0.563 0.000 2.026 212 A HA 0.471 4.791 4.320 0.001 0.000 0.201 212 A C 0.721 178.191 177.584 -0.189 0.000 1.318 212 A CA 0.803 52.619 52.037 -0.368 0.000 0.857 212 A CB 0.040 18.793 19.000 -0.412 0.000 0.939 212 A HN 0.314 nan 8.150 nan 0.000 0.476 225 Q N 1.762 121.238 119.800 -0.541 0.000 2.356 225 Q HA 0.593 4.933 4.340 0.001 0.000 0.270 225 Q C -1.403 174.399 176.000 -0.330 0.000 1.058 225 Q CA -1.246 54.211 55.803 -0.578 0.000 0.802 225 Q CB 2.869 31.050 28.738 -0.930 0.000 1.303 225 Q HN 0.165 nan 8.270 nan 0.000 0.444 226 L N 4.494 125.516 121.223 -0.334 0.000 2.525 226 L HA 0.151 4.491 4.340 0.001 0.000 0.278 226 L C -1.974 174.685 176.870 -0.351 0.000 1.218 226 L CA -0.585 54.022 54.840 -0.389 0.000 0.878 226 L CB -0.522 41.151 42.059 -0.644 0.000 1.127 226 L HN 0.412 nan 8.230 nan 0.000 0.492 227 P HA 0.231 nan 4.420 nan 0.000 0.277 227 P C -2.322 174.969 177.300 -0.014 0.000 1.240 227 P CA -1.601 61.447 63.100 -0.087 0.000 0.798 227 P CB 0.588 32.265 31.700 -0.038 0.000 0.979 228 P HA -0.202 nan 4.420 nan 0.000 0.207 228 P C 1.480 179.005 177.300 0.375 0.000 1.115 228 P CA 2.095 65.445 63.100 0.418 0.000 0.956 228 P CB -0.700 31.184 31.700 0.307 0.000 0.774 229 G N -1.125 107.807 108.800 0.220 0.000 2.990 229 G HA2 0.097 4.058 3.960 0.001 0.000 0.206 229 G HA3 0.097 4.058 3.960 0.001 0.000 0.206 229 G C 0.686 175.655 174.900 0.114 0.000 1.169 229 G CA 0.354 45.558 45.100 0.173 0.000 0.819 229 G HN 0.458 nan 8.290 nan 0.000 0.517 230 A N 0.649 123.504 122.820 0.059 0.000 3.029 230 A HA 0.347 4.667 4.320 0.001 0.000 0.251 230 A C 1.808 179.389 177.584 -0.006 0.000 1.749 230 A CA -0.132 51.892 52.037 -0.022 0.000 1.386 230 A CB -0.484 18.440 19.000 -0.126 0.000 1.043 230 A HN 0.434 nan 8.150 nan 0.000 0.638 231 R N 0.622 121.168 120.500 0.076 0.000 2.115 231 R HA -0.204 4.136 4.340 0.001 0.000 0.239 231 R C 2.117 178.448 176.300 0.050 0.000 1.133 231 R CA 2.301 58.462 56.100 0.101 0.000 0.935 231 R CB -0.618 29.741 30.300 0.099 0.000 0.853 231 R HN 0.571 nan 8.270 nan 0.000 0.433 232 G N 1.201 110.017 108.800 0.027 0.000 2.459 232 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 232 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 232 G C 1.537 176.428 174.900 -0.014 0.000 1.183 232 G CA 0.744 45.852 45.100 0.013 0.000 0.776 232 G HN 0.354 nan 8.290 nan 0.000 0.552 233 L N 0.624 121.823 121.223 -0.041 0.000 2.081 233 L HA -0.101 4.239 4.340 0.001 0.000 0.212 233 L C 3.259 180.064 176.870 -0.108 0.000 1.080 233 L CA 1.440 56.235 54.840 -0.074 0.000 0.754 233 L CB -0.263 41.736 42.059 -0.100 0.000 0.893 233 L HN 0.321 nan 8.230 nan 0.000 0.433 234 A N 0.136 122.878 122.820 -0.129 0.000 1.851 234 A HA -0.221 4.099 4.320 0.001 0.000 0.216 234 A C 2.100 179.655 177.584 -0.048 0.000 1.195 234 A CA 1.823 53.776 52.037 -0.140 0.000 0.622 234 A CB -0.831 18.146 19.000 -0.039 0.000 0.831 234 A HN 0.453 nan 8.150 nan 0.000 0.444 235 L N -1.116 120.101 121.223 -0.010 0.000 1.971 235 L HA -0.261 4.079 4.340 0.001 0.000 0.215 235 L C 2.842 179.686 176.870 -0.044 0.000 1.072 235 L CA 1.760 56.587 54.840 -0.021 0.000 0.758 235 L CB -0.984 41.085 42.059 0.016 0.000 0.889 235 L HN 0.361 nan 8.230 nan 0.000 0.433 236 R N 0.346 120.831 120.500 -0.025 0.000 2.134 236 R HA -0.253 4.087 4.340 0.001 0.000 0.248 236 R C 2.305 178.583 176.300 -0.037 0.000 1.143 236 R CA 1.836 57.923 56.100 -0.021 0.000 0.957 236 R CB -1.083 29.204 30.300 -0.022 0.000 0.867 236 R HN 0.486 nan 8.270 nan 0.000 0.441 237 A N 0.818 123.606 122.820 -0.055 0.000 1.849 237 A HA -0.167 4.153 4.320 0.001 0.000 0.217 237 A C 2.570 180.121 177.584 -0.055 0.000 1.202 237 A CA 2.160 54.163 52.037 -0.057 0.000 0.629 237 A CB -0.930 18.024 19.000 -0.077 0.000 0.834 237 A HN 0.125 nan 8.150 nan 0.000 0.447 238 V N 0.010 119.878 119.914 -0.077 0.000 2.219 238 V HA -0.329 3.791 4.120 0.001 0.000 0.248 238 V C 3.088 179.099 176.094 -0.139 0.000 1.053 238 V CA 2.411 64.641 62.300 -0.116 0.000 1.009 238 V CB -1.568 30.145 31.823 -0.183 0.000 0.636 238 V HN 0.682 nan 8.190 nan 0.000 0.445 239 A N 0.003 122.718 122.820 -0.174 0.000 1.958 239 A HA -0.331 3.990 4.320 0.001 0.000 0.221 239 A C 2.414 180.008 177.584 0.017 0.000 1.178 239 A CA 2.439 54.448 52.037 -0.047 0.000 0.642 239 A CB -0.659 18.376 19.000 0.058 0.000 0.816 239 A HN 0.444 nan 8.150 nan 0.000 0.453 240 R N 0.065 120.561 120.500 -0.006 0.000 2.066 240 R HA -0.132 4.208 4.340 0.001 0.000 0.232 240 R C 1.477 177.779 176.300 0.003 0.000 1.131 240 R CA 1.956 58.059 56.100 0.003 0.000 0.955 240 R CB -0.883 29.413 30.300 -0.007 0.000 0.851 240 R HN 0.575 nan 8.270 nan 0.000 0.432 241 D N 1.293 121.687 120.400 -0.010 0.000 2.106 241 D HA -0.226 4.414 4.640 0.001 0.000 0.191 241 D C 1.940 178.244 176.300 0.006 0.000 0.997 241 D CA 1.174 55.171 54.000 -0.004 0.000 0.834 241 D CB -0.364 40.430 40.800 -0.010 0.000 0.956 241 D HN 0.190 nan 8.370 nan 0.000 0.448 242 I N 1.604 122.179 120.570 0.008 0.000 2.118 242 I HA -0.264 3.907 4.170 0.001 0.000 0.241 242 I C 1.171 177.312 176.117 0.041 0.000 1.070 242 I CA 1.550 62.872 61.300 0.037 0.000 1.327 242 I CB -0.685 37.368 38.000 0.090 0.000 1.034 242 I HN 0.057 nan 8.210 nan 0.000 0.405 243 Q N 0.878 120.704 119.800 0.044 0.000 2.294 243 Q HA -0.031 4.309 4.340 0.001 0.000 0.222 243 Q C 0.367 176.380 176.000 0.023 0.000 0.903 243 Q CA 0.195 56.019 55.803 0.035 0.000 0.966 243 Q CB -0.060 28.700 28.738 0.038 0.000 1.091 243 Q HN 0.586 nan 8.270 nan 0.000 0.438 244 E N -1.272 118.940 120.200 0.020 0.000 2.712 244 E HA 0.131 4.481 4.350 0.001 0.000 0.221 244 E C 0.642 177.250 176.600 0.014 0.000 0.943 244 E CA 0.261 56.670 56.400 0.014 0.000 1.259 244 E CB 1.481 31.188 29.700 0.011 0.000 1.167 244 E HN 0.458 nan 8.360 nan 0.000 0.569 245 G N 1.848 110.657 108.800 0.016 0.000 2.163 245 G HA2 -0.257 3.703 3.960 0.001 0.000 0.213 245 G HA3 -0.257 3.703 3.960 0.001 0.000 0.213 245 G C 0.465 175.372 174.900 0.012 0.000 0.991 245 G CA -0.159 44.949 45.100 0.014 0.000 0.653 245 G HN 0.399 nan 8.290 nan 0.000 0.518 246 A N 0.550 123.378 122.820 0.013 0.000 2.561 246 A HA 0.429 4.749 4.320 0.001 0.000 0.251 246 A C 1.319 178.908 177.584 0.009 0.000 1.062 246 A CA 1.063 53.106 52.037 0.009 0.000 0.761 246 A CB 0.173 19.178 19.000 0.009 0.000 0.986 246 A HN 0.285 nan 8.150 nan 0.000 0.510 247 D N 1.604 122.007 120.400 0.004 0.000 2.178 247 D HA -0.015 4.625 4.640 0.001 0.000 0.202 247 D C 0.695 176.996 176.300 0.001 0.000 0.974 247 D CA 1.780 55.782 54.000 0.003 0.000 0.841 247 D CB 0.028 40.828 40.800 -0.000 0.000 0.953 247 D HN 0.818 nan 8.370 nan 0.000 0.478 248 M N -1.218 118.379 119.600 -0.006 0.000 2.490 248 M HA 0.302 4.783 4.480 0.001 0.000 0.286 248 M C -1.201 175.085 176.300 -0.023 0.000 1.185 248 M CA -0.728 54.565 55.300 -0.011 0.000 0.912 248 M CB 2.109 34.698 32.600 -0.018 0.000 1.744 248 M HN -0.356 nan 8.290 nan 0.000 0.494 249 L N 1.814 123.022 121.223 -0.025 0.000 2.600 249 L HA 0.748 5.089 4.340 0.001 0.000 0.221 249 L C -0.006 176.828 176.870 -0.060 0.000 1.197 249 L CA -0.761 54.057 54.840 -0.037 0.000 0.838 249 L CB 0.840 42.877 42.059 -0.037 0.000 1.474 249 L HN 0.867 nan 8.230 nan 0.000 0.514 250 M N 0.017 119.582 119.600 -0.059 0.000 2.525 250 M HA 0.285 4.766 4.480 0.001 0.000 0.286 250 M C -2.159 174.117 176.300 -0.039 0.000 1.019 250 M CA -0.271 54.979 55.300 -0.082 0.000 0.865 250 M CB 1.595 34.086 32.600 -0.182 0.000 1.851 250 M HN 0.256 nan 8.290 nan 0.000 0.544 251 V N 3.364 123.248 119.914 -0.051 0.000 3.193 251 V HA 0.817 4.938 4.120 0.001 0.000 0.320 251 V C -0.601 175.473 176.094 -0.033 0.000 1.112 251 V CA -0.507 61.766 62.300 -0.046 0.000 1.026 251 V CB 2.252 34.005 31.823 -0.117 0.000 1.128 251 V HN 0.834 nan 8.190 nan 0.000 0.452 252 K N 2.095 122.453 120.400 -0.070 0.000 2.633 252 K HA 0.285 4.606 4.320 0.001 0.000 0.268 252 K C -3.056 173.489 176.600 -0.092 0.000 1.005 252 K CA -0.833 55.445 56.287 -0.016 0.000 0.976 252 K CB 2.212 34.771 32.500 0.098 0.000 1.372 252 K HN 0.306 nan 8.250 nan 0.000 0.420 253 P HA 0.060 nan 4.420 nan 0.000 0.313 253 P C -0.049 177.283 177.300 0.054 0.000 1.332 253 P CA 0.307 63.456 63.100 0.082 0.000 0.777 253 P CB 0.376 32.225 31.700 0.250 0.000 1.599 254 G N -1.217 107.598 108.800 0.025 0.000 2.968 254 G HA2 0.052 4.012 3.960 0.001 0.000 0.206 254 G HA3 0.052 4.012 3.960 0.001 0.000 0.206 254 G C 1.000 175.799 174.900 -0.167 0.000 2.051 254 G CA 0.023 45.031 45.100 -0.154 0.000 0.773 254 G HN 0.402 nan 8.290 nan 0.000 0.741 255 L N 1.873 123.083 121.223 -0.021 0.000 2.137 255 L HA -0.010 4.330 4.340 0.001 0.000 0.213 255 L C -0.101 176.673 176.870 -0.160 0.000 1.085 255 L CA 1.940 56.777 54.840 -0.005 0.000 0.760 255 L CB -0.657 41.449 42.059 0.077 0.000 0.893 255 L HN 0.211 nan 8.230 nan 0.000 0.434 256 P HA -0.147 nan 4.420 nan 0.000 0.220 256 P C -0.065 176.816 177.300 -0.699 0.000 1.148 256 P CA 1.433 64.222 63.100 -0.518 0.000 0.803 256 P CB -0.030 31.261 31.700 -0.682 0.000 0.782 257 Y N -1.904 118.286 120.300 -0.183 0.000 2.781 257 Y HA 0.232 4.782 4.550 0.000 0.000 0.326 257 Y C 1.404 177.169 175.900 -0.225 0.000 1.019 257 Y CA -0.613 57.327 58.100 -0.267 0.000 1.372 257 Y CB -0.553 37.565 38.460 -0.570 0.000 1.260 257 Y HN -0.174 nan 8.280 nan 0.000 0.546 258 L N 1.438 122.602 121.223 -0.097 0.000 1.961 258 L HA -0.213 4.127 4.340 0.001 0.000 0.210 258 L C 2.327 179.170 176.870 -0.046 0.000 1.072 258 L CA 2.232 57.021 54.840 -0.084 0.000 0.749 258 L CB -0.585 41.439 42.059 -0.057 0.000 0.889 258 L HN 0.489 nan 8.230 nan 0.000 0.432 259 D N -1.336 119.051 120.400 -0.022 0.000 2.362 259 D HA -0.302 4.338 4.640 0.001 0.000 0.215 259 D C 1.867 178.180 176.300 0.021 0.000 0.978 259 D CA 1.382 55.385 54.000 0.005 0.000 0.921 259 D CB -0.235 40.576 40.800 0.018 0.000 0.895 259 D HN 0.332 nan 8.370 nan 0.000 0.494 260 M N -0.140 119.470 119.600 0.016 0.000 2.447 260 M HA 0.071 4.552 4.480 0.001 0.000 0.266 260 M C 1.962 178.260 176.300 -0.003 0.000 1.120 260 M CA 0.484 55.804 55.300 0.034 0.000 1.166 260 M CB 0.137 32.751 32.600 0.024 0.000 1.349 260 M HN -0.074 nan 8.290 nan 0.000 0.463 261 V N 0.053 119.937 119.914 -0.049 0.000 2.626 261 V HA -0.193 3.927 4.120 0.001 0.000 0.252 261 V C 2.369 178.443 176.094 -0.034 0.000 1.067 261 V CA 1.699 63.958 62.300 -0.068 0.000 1.081 261 V CB -1.107 30.637 31.823 -0.132 0.000 0.686 261 V HN 0.420 nan 8.190 nan 0.000 0.468 262 R N 1.211 121.700 120.500 -0.018 0.000 2.056 262 R HA -0.113 4.227 4.340 0.001 0.000 0.227 262 R C 2.122 178.431 176.300 0.015 0.000 1.149 262 R CA 1.936 58.035 56.100 -0.002 0.000 0.937 262 R CB -0.838 29.463 30.300 0.002 0.000 0.835 262 R HN 0.553 nan 8.270 nan 0.000 0.430 263 E N -0.161 120.055 120.200 0.026 0.000 2.068 263 E HA -0.225 4.125 4.350 0.001 0.000 0.207 263 E C 1.881 178.515 176.600 0.056 0.000 1.032 263 E CA 2.188 58.614 56.400 0.044 0.000 0.839 263 E CB -0.338 29.394 29.700 0.053 0.000 0.758 263 E HN 0.181 nan 8.360 nan 0.000 0.457 264 V N 1.375 121.314 119.914 0.041 0.000 2.527 264 V HA -0.309 3.811 4.120 0.001 0.000 0.255 264 V C 2.218 178.355 176.094 0.072 0.000 1.081 264 V CA 2.050 64.371 62.300 0.036 0.000 1.092 264 V CB -0.599 31.218 31.823 -0.011 0.000 0.673 264 V HN 0.178 nan 8.190 nan 0.000 0.470 265 K N 0.973 121.403 120.400 0.049 0.000 1.975 265 K HA -0.137 4.184 4.320 0.001 0.000 0.210 265 K C 1.734 178.369 176.600 0.059 0.000 1.041 265 K CA 1.998 58.313 56.287 0.047 0.000 0.942 265 K CB -0.693 31.820 32.500 0.022 0.000 0.729 265 K HN 0.439 nan 8.250 nan 0.000 0.439 266 D N 0.483 120.911 120.400 0.046 0.000 2.126 266 D HA -0.177 4.463 4.640 0.001 0.000 0.190 266 D C 1.721 178.049 176.300 0.047 0.000 1.001 266 D CA 1.497 55.519 54.000 0.037 0.000 0.841 266 D CB -0.005 40.814 40.800 0.031 0.000 0.949 266 D HN 0.134 nan 8.370 nan 0.000 0.446 267 K N -0.343 120.116 120.400 0.097 0.000 2.209 267 K HA -0.077 4.244 4.320 0.001 0.000 0.204 267 K C 0.220 176.881 176.600 0.101 0.000 1.048 267 K CA 1.018 57.391 56.287 0.144 0.000 0.940 267 K CB -0.073 32.592 32.500 0.273 0.000 0.729 267 K HN 0.396 nan 8.250 nan 0.000 0.451 268 H N -1.126 117.947 119.070 0.005 0.000 2.823 268 H HA 0.126 4.682 4.556 0.001 0.000 0.222 268 H C -2.005 173.323 175.328 0.000 0.000 1.414 268 H CA -1.279 54.771 56.048 0.003 0.000 1.289 268 H CB 0.949 30.714 29.762 0.005 0.000 1.970 268 H HN -0.013 nan 8.280 nan 0.000 0.517 269 P HA -0.108 nan 4.420 nan 0.000 0.221 269 P C 0.634 177.953 177.300 0.031 0.000 1.150 269 P CA 0.845 63.970 63.100 0.041 0.000 0.800 269 P CB 0.616 32.326 31.700 0.018 0.000 0.787 270 E N -0.476 119.739 120.200 0.024 0.000 2.501 270 E HA -0.026 4.324 4.350 0.001 0.000 0.203 270 E C 0.271 176.887 176.600 0.027 0.000 1.072 270 E CA 0.665 57.075 56.400 0.016 0.000 0.885 270 E CB -0.618 29.084 29.700 0.003 0.000 0.813 270 E HN 0.322 nan 8.360 nan 0.000 0.556 271 L N -0.953 120.294 121.223 0.041 0.000 2.376 271 L HA 0.398 4.738 4.340 0.001 0.000 0.258 271 L C -2.462 174.421 176.870 0.020 0.000 1.013 271 L CA -2.468 52.391 54.840 0.033 0.000 0.822 271 L CB 1.643 43.729 42.059 0.045 0.000 1.388 271 L HN -0.352 nan 8.230 nan 0.000 0.413 272 P HA 0.052 nan 4.420 nan 0.000 0.264 272 P C -0.511 176.783 177.300 -0.010 0.000 1.537 272 P CA -0.137 62.963 63.100 -0.001 0.000 1.189 272 P CB -0.109 31.589 31.700 -0.004 0.000 1.687 273 L N 2.669 123.887 121.223 -0.009 0.000 2.483 273 L HA 0.417 4.757 4.340 0.001 0.000 0.275 273 L C -0.026 176.821 176.870 -0.038 0.000 1.220 273 L CA 0.292 55.118 54.840 -0.023 0.000 0.833 273 L CB 0.241 42.288 42.059 -0.020 0.000 1.102 273 L HN 0.266 nan 8.230 nan 0.000 0.490 274 A N 4.875 127.660 122.820 -0.058 0.000 2.498 274 A HA 0.707 5.028 4.320 0.001 0.000 0.298 274 A C -1.271 176.257 177.584 -0.094 0.000 1.075 274 A CA -0.458 51.536 52.037 -0.071 0.000 0.714 274 A CB 1.924 20.873 19.000 -0.085 0.000 1.299 274 A HN 0.602 nan 8.150 nan 0.000 0.407 275 V N 0.749 120.601 119.914 -0.103 0.000 3.001 275 V HA 0.787 4.908 4.120 0.001 0.000 0.314 275 V C -2.016 174.045 176.094 -0.055 0.000 1.099 275 V CA -0.509 61.697 62.300 -0.156 0.000 0.989 275 V CB 2.321 33.914 31.823 -0.382 0.000 1.040 275 V HN 0.977 nan 8.190 nan 0.000 0.434 276 Y N 3.220 123.419 120.300 -0.168 0.000 2.317 276 Y HA 0.402 4.952 4.550 0.001 0.000 0.325 276 Y C 0.018 175.871 175.900 -0.077 0.000 1.066 276 Y CA -0.466 57.568 58.100 -0.111 0.000 1.203 276 Y CB 1.766 40.162 38.460 -0.108 0.000 1.127 276 Y HN 0.662 nan 8.280 nan 0.000 0.451 277 Q N 6.622 126.524 119.800 0.170 0.000 3.026 277 Q HA 0.324 4.664 4.340 0.001 0.000 0.258 277 Q C -0.035 176.131 176.000 0.277 0.000 1.388 277 Q CA -0.501 55.460 55.803 0.263 0.000 1.000 277 Q CB -0.033 28.937 28.738 0.388 0.000 1.634 277 Q HN 0.676 nan 8.270 nan 0.000 0.571 278 V N 0.375 120.445 119.914 0.260 0.000 3.005 278 V HA -0.225 3.895 4.120 0.001 0.000 0.287 278 V C 1.462 177.775 176.094 0.364 0.000 1.344 278 V CA 0.846 63.254 62.300 0.181 0.000 1.410 278 V CB 0.248 31.929 31.823 -0.237 0.000 0.913 278 V HN 0.826 nan 8.190 nan 0.000 0.525 279 S N 3.040 119.032 115.700 0.486 0.000 2.381 279 S HA -0.228 4.243 4.470 0.001 0.000 0.230 279 S C 2.029 176.757 174.600 0.214 0.000 1.052 279 S CA 1.813 60.153 58.200 0.232 0.000 1.068 279 S CB -1.696 61.496 63.200 -0.013 0.000 0.918 279 S HN 1.885 nan 8.310 nan 0.000 0.448 280 G N 1.707 110.636 108.800 0.215 0.000 2.556 280 G HA2 -0.292 3.669 3.960 0.001 0.000 0.220 280 G HA3 -0.292 3.669 3.960 0.001 0.000 0.220 280 G C 1.394 176.398 174.900 0.173 0.000 1.156 280 G CA 1.175 46.435 45.100 0.267 0.000 0.766 280 G HN 0.690 nan 8.290 nan 0.000 0.583 281 E N -0.511 119.748 120.200 0.099 0.000 2.031 281 E HA -0.104 4.246 4.350 0.001 0.000 0.193 281 E C 2.125 178.841 176.600 0.193 0.000 0.994 281 E CA 0.740 57.169 56.400 0.049 0.000 0.800 281 E CB -0.296 29.439 29.700 0.058 0.000 0.752 281 E HN 0.378 nan 8.360 nan 0.000 0.447 282 F N 1.944 121.961 119.950 0.112 0.000 2.039 282 F HA -0.379 4.148 4.527 0.000 0.000 0.296 282 F C 2.289 178.137 175.800 0.080 0.000 1.119 282 F CA 2.014 60.059 58.000 0.075 0.000 1.211 282 F CB -0.819 38.142 39.000 -0.065 0.000 0.956 282 F HN -0.009 nan 8.300 nan 0.000 0.496 283 A N 0.429 123.477 122.820 0.380 0.000 1.892 283 A HA -0.290 4.030 4.320 0.001 0.000 0.218 283 A C 2.318 179.923 177.584 0.035 0.000 1.188 283 A CA 2.353 54.367 52.037 -0.038 0.000 0.631 283 A CB -0.992 17.926 19.000 -0.136 0.000 0.822 283 A HN 0.581 nan 8.150 nan 0.000 0.447 284 M N -1.010 118.673 119.600 0.139 0.000 2.346 284 M HA -0.115 4.365 4.480 0.001 0.000 0.263 284 M C 1.808 178.280 176.300 0.286 0.000 1.064 284 M CA 1.116 56.526 55.300 0.184 0.000 1.083 284 M CB -0.425 32.239 32.600 0.107 0.000 1.399 284 M HN 0.404 nan 8.290 nan 0.000 0.435 285 L N -2.073 119.305 121.223 0.258 0.000 2.253 285 L HA -0.042 4.298 4.340 0.001 0.000 0.205 285 L C 2.314 179.428 176.870 0.407 0.000 1.078 285 L CA 0.261 55.268 54.840 0.279 0.000 0.805 285 L CB -0.440 41.705 42.059 0.144 0.000 0.963 285 L HN 0.501 nan 8.230 nan 0.000 0.459 286 W N 1.630 123.063 121.300 0.221 0.000 2.417 286 W HA -0.134 4.526 4.660 0.000 0.000 0.322 286 W C 2.510 179.223 176.519 0.323 0.000 1.166 286 W CA 1.701 59.223 57.345 0.295 0.000 1.296 286 W CB -0.969 28.742 29.460 0.418 0.000 1.198 286 W HN 0.220 nan 8.180 nan 0.000 0.457 287 H N -0.807 118.695 119.070 0.719 0.000 2.520 287 H HA -0.126 4.430 4.556 0.001 0.000 0.295 287 H C 2.170 177.628 175.328 0.217 0.000 1.096 287 H CA 0.740 57.054 56.048 0.444 0.000 1.249 287 H CB -0.594 29.357 29.762 0.315 0.000 1.365 287 H HN 0.267 nan 8.280 nan 0.000 0.556 288 G N -0.133 108.847 108.800 0.299 0.000 2.603 288 G HA2 0.082 4.042 3.960 0.001 0.000 0.214 288 G HA3 0.082 4.042 3.960 0.001 0.000 0.214 288 G C 1.641 176.263 174.900 -0.463 0.000 1.140 288 G CA 0.481 45.600 45.100 0.032 0.000 0.800 288 G HN 0.461 nan 8.290 nan 0.000 0.533 289 A N 0.184 122.923 122.820 -0.135 0.000 1.920 289 A HA 0.223 4.544 4.320 0.001 0.000 0.209 289 A C 1.896 179.379 177.584 -0.168 0.000 1.229 289 A CA 0.958 52.858 52.037 -0.228 0.000 0.671 289 A CB -0.184 18.828 19.000 0.019 0.000 0.886 289 A HN 0.306 nan 8.150 nan 0.000 0.461 290 Q N -0.018 119.740 119.800 -0.070 0.000 2.425 290 Q HA 0.314 4.655 4.340 0.001 0.000 0.213 290 Q C 0.364 176.384 176.000 0.034 0.000 0.950 290 Q CA 0.623 56.431 55.803 0.009 0.000 0.979 290 Q CB -0.367 28.502 28.738 0.219 0.000 0.997 290 Q HN 0.552 nan 8.270 nan 0.000 0.509 291 A N -1.695 121.093 122.820 -0.054 0.000 2.504 291 A HA 0.569 4.890 4.320 0.001 0.000 0.263 291 A C 0.784 178.289 177.584 -0.132 0.000 0.885 291 A CA 0.142 52.144 52.037 -0.059 0.000 1.086 291 A CB -0.011 18.974 19.000 -0.025 0.000 1.203 291 A HN 0.518 nan 8.150 nan 0.000 0.496 292 G N 0.220 108.917 108.800 -0.171 0.000 2.833 292 G HA2 0.136 4.096 3.960 0.001 0.000 0.260 292 G HA3 0.136 4.096 3.960 0.001 0.000 0.260 292 G C 1.301 176.017 174.900 -0.306 0.000 1.412 292 G CA 1.971 46.962 45.100 -0.183 0.000 0.986 292 G HN 1.973 nan 8.290 nan 0.000 0.556 293 A N -1.062 121.598 122.820 -0.266 0.000 1.336 293 A HA 0.029 4.349 4.320 0.001 0.000 0.391 293 A C 1.100 178.578 177.584 -0.177 0.000 5.421 293 A CA 4.172 56.043 52.037 -0.278 0.000 1.090 293 A CB -1.789 16.944 19.000 -0.445 0.000 1.423 293 A HN 2.578 nan 8.150 nan 0.000 0.710 294 F N -1.892 118.020 119.950 -0.064 0.000 2.588 294 F HA 0.703 5.230 4.527 0.001 0.000 0.310 294 F C -0.704 175.017 175.800 -0.132 0.000 1.082 294 F CA -2.083 55.858 58.000 -0.098 0.000 0.929 294 F CB 0.618 39.552 39.000 -0.109 0.000 1.254 294 F HN 0.125 nan 8.300 nan 0.000 0.455 295 D N 2.532 123.008 120.400 0.126 0.000 2.417 295 D HA 0.038 4.678 4.640 0.001 0.000 0.250 295 D C 0.985 177.263 176.300 -0.037 0.000 1.166 295 D CA 0.062 54.062 54.000 -0.001 0.000 0.881 295 D CB 1.134 41.889 40.800 -0.074 0.000 1.164 295 D HN 0.745 nan 8.370 nan 0.000 0.467 296 L N 5.369 126.541 121.223 -0.086 0.000 1.997 296 L HA -0.202 4.139 4.340 0.001 0.000 0.216 296 L C 2.438 178.971 176.870 -0.562 0.000 1.074 296 L CA 1.935 56.620 54.840 -0.260 0.000 0.763 296 L CB -0.446 41.438 42.059 -0.291 0.000 0.890 296 L HN 0.568 nan 8.230 nan 0.000 0.434 297 R N -1.259 118.885 120.500 -0.594 0.000 2.094 297 R HA -0.239 4.102 4.340 0.001 0.000 0.239 297 R C 2.136 178.028 176.300 -0.680 0.000 1.137 297 R CA 2.401 57.947 56.100 -0.923 0.000 0.943 297 R CB -0.889 29.019 30.300 -0.652 0.000 0.850 297 R HN 0.662 nan 8.270 nan 0.000 0.433 298 T N -0.190 114.113 114.554 -0.420 0.000 2.570 298 T HA -0.232 4.119 4.350 0.001 0.000 0.266 298 T C 1.830 176.292 174.700 -0.396 0.000 1.071 298 T CA 2.582 64.487 62.100 -0.325 0.000 1.172 298 T CB -0.699 68.049 68.868 -0.200 0.000 0.864 298 T HN 0.437 nan 8.240 nan 0.000 0.421 299 A N 0.362 122.907 122.820 -0.459 0.000 1.835 299 A HA 0.110 4.430 4.320 0.001 0.000 0.215 299 A C 2.726 179.950 177.584 -0.599 0.000 1.199 299 A CA 2.259 53.955 52.037 -0.568 0.000 0.615 299 A CB -1.013 17.464 19.000 -0.873 0.000 0.838 299 A HN 0.516 nan 8.150 nan 0.000 0.444 300 V N 0.023 119.495 119.914 -0.737 0.000 2.428 300 V HA -0.281 3.839 4.120 0.001 0.000 0.255 300 V C 2.270 177.979 176.094 -0.641 0.000 1.080 300 V CA 2.084 63.889 62.300 -0.824 0.000 1.083 300 V CB -0.722 30.342 31.823 -1.265 0.000 0.665 300 V HN 0.538 nan 8.190 nan 0.000 0.461 301 L N -0.712 120.150 121.223 -0.600 0.000 2.607 301 L HA 0.135 4.476 4.340 0.001 0.000 0.228 301 L C 2.073 178.742 176.870 -0.336 0.000 1.123 301 L CA 0.416 55.002 54.840 -0.423 0.000 0.890 301 L CB -0.060 41.761 42.059 -0.398 0.000 1.103 301 L HN 0.347 nan 8.230 nan 0.000 0.468 302 E N 0.011 119.992 120.200 -0.364 0.000 2.463 302 E HA -0.047 4.303 4.350 0.001 0.000 0.193 302 E C 1.431 177.856 176.600 -0.291 0.000 1.041 302 E CA 0.783 57.014 56.400 -0.283 0.000 0.879 302 E CB 0.452 29.988 29.700 -0.272 0.000 0.997 302 E HN 0.446 nan 8.360 nan 0.000 0.478 303 T N -2.034 112.284 114.554 -0.392 0.000 3.056 303 T HA 0.032 4.383 4.350 0.001 0.000 0.241 303 T C 1.875 176.192 174.700 -0.639 0.000 1.006 303 T CA -0.238 61.557 62.100 -0.508 0.000 1.115 303 T CB -0.028 68.444 68.868 -0.659 0.000 0.939 303 T HN -0.055 nan 8.240 nan 0.000 0.462 304 M N 2.113 121.386 119.600 -0.546 0.000 2.195 304 M HA -0.048 4.432 4.480 0.001 0.000 0.260 304 M C 2.265 178.486 176.300 -0.132 0.000 1.066 304 M CA 1.400 56.490 55.300 -0.350 0.000 1.089 304 M CB -2.000 30.482 32.600 -0.198 0.000 1.377 304 M HN 0.361 nan 8.290 nan 0.000 0.411 305 T N 1.519 115.986 114.554 -0.146 0.000 2.545 305 T HA -0.138 4.212 4.350 0.001 0.000 0.261 305 T C 1.919 176.620 174.700 0.002 0.000 1.097 305 T CA 2.223 64.283 62.100 -0.067 0.000 1.189 305 T CB -0.603 68.210 68.868 -0.092 0.000 0.863 305 T HN 0.494 nan 8.240 nan 0.000 0.405 306 A N 1.505 124.324 122.820 -0.001 0.000 1.909 306 A HA -0.193 4.127 4.320 0.001 0.000 0.221 306 A C 2.012 179.733 177.584 0.230 0.000 1.223 306 A CA 2.110 54.202 52.037 0.093 0.000 0.658 306 A CB -1.292 17.772 19.000 0.107 0.000 0.831 306 A HN 0.400 nan 8.150 nan 0.000 0.462 307 F N -0.486 119.431 119.950 -0.056 0.000 2.000 307 F HA -0.184 4.343 4.527 0.000 0.000 0.296 307 F C 2.635 178.414 175.800 -0.036 0.000 1.159 307 F CA 1.629 59.603 58.000 -0.044 0.000 1.183 307 F CB -1.240 37.734 39.000 -0.044 0.000 0.959 307 F HN 0.156 nan 8.300 nan 0.000 0.490 308 R N 0.131 120.747 120.500 0.194 0.000 2.136 308 R HA -0.263 4.077 4.340 0.001 0.000 0.242 308 R C 2.298 178.631 176.300 0.054 0.000 1.131 308 R CA 1.971 58.123 56.100 0.088 0.000 0.937 308 R CB -0.912 29.419 30.300 0.052 0.000 0.863 308 R HN 0.283 nan 8.270 nan 0.000 0.435 309 R N 0.509 121.037 120.500 0.047 0.000 2.190 309 R HA -0.184 4.157 4.340 0.001 0.000 0.255 309 R C 0.088 176.399 176.300 0.019 0.000 1.143 309 R CA 1.996 58.110 56.100 0.024 0.000 0.965 309 R CB -0.230 30.081 30.300 0.018 0.000 0.889 309 R HN 0.217 nan 8.270 nan 0.000 0.448 310 A N -0.287 122.547 122.820 0.024 0.000 2.273 310 A HA 0.507 4.828 4.320 0.001 0.000 0.320 310 A C 0.886 178.466 177.584 -0.006 0.000 1.358 310 A CA 0.008 52.048 52.037 0.004 0.000 0.910 310 A CB 0.788 19.784 19.000 -0.007 0.000 1.159 310 A HN 0.614 nan 8.150 nan 0.000 0.526 311 G N 2.978 111.777 108.800 -0.002 0.000 3.947 311 G HA2 -0.089 3.871 3.960 0.001 0.000 0.365 311 G HA3 -0.089 3.871 3.960 0.001 0.000 0.365 311 G C 1.325 176.221 174.900 -0.007 0.000 1.532 311 G CA 1.683 46.780 45.100 -0.006 0.000 1.426 311 G HN 2.563 nan 8.290 nan 0.000 0.794 312 A N 0.388 123.191 122.820 -0.028 0.000 1.708 312 A HA -0.108 4.212 4.320 0.001 0.000 0.237 312 A C 1.377 178.967 177.584 0.010 0.000 1.162 312 A CA 1.949 53.972 52.037 -0.023 0.000 0.778 312 A CB -0.833 18.166 19.000 -0.001 0.000 1.127 312 A HN 0.664 nan 8.150 nan 0.000 0.305 313 D N -0.581 119.818 120.400 -0.002 0.000 2.224 313 D HA 0.037 4.677 4.640 0.001 0.000 0.205 313 D C 0.334 176.639 176.300 0.008 0.000 0.965 313 D CA 1.166 55.170 54.000 0.005 0.000 0.852 313 D CB 0.153 40.952 40.800 -0.000 0.000 0.947 313 D HN 0.554 nan 8.370 nan 0.000 0.494 314 I N 0.276 120.847 120.570 0.001 0.000 2.686 314 I HA 0.246 4.416 4.170 0.001 0.000 0.295 314 I C -1.139 174.985 176.117 0.011 0.000 1.114 314 I CA -0.786 60.516 61.300 0.002 0.000 1.038 314 I CB 2.381 40.370 38.000 -0.017 0.000 1.238 314 I HN -0.308 nan 8.210 nan 0.000 0.420 315 I N 6.713 127.304 120.570 0.036 0.000 2.466 315 I HA 0.425 4.595 4.170 0.001 0.000 0.289 315 I C -0.485 175.623 176.117 -0.016 0.000 1.026 315 I CA -0.208 61.141 61.300 0.082 0.000 1.078 315 I CB 1.600 39.745 38.000 0.243 0.000 1.249 315 I HN 0.259 nan 8.210 nan 0.000 0.429 316 I N 5.315 125.808 120.570 -0.130 0.000 2.377 316 I HA 0.274 4.444 4.170 0.001 0.000 0.282 316 I C 0.284 176.082 176.117 -0.532 0.000 1.091 316 I CA -0.061 61.001 61.300 -0.397 0.000 1.207 316 I CB 0.619 38.182 38.000 -0.730 0.000 1.429 316 I HN 0.529 nan 8.210 nan 0.000 0.491 317 T N 2.187 116.590 114.554 -0.251 0.000 2.919 317 T HA 0.400 4.750 4.350 0.001 0.000 0.282 317 T C 0.687 175.286 174.700 -0.167 0.000 1.020 317 T CA -0.070 61.918 62.100 -0.187 0.000 0.994 317 T CB 1.155 70.095 68.868 0.119 0.000 1.180 317 T HN 0.326 nan 8.240 nan 0.000 0.566 318 Y N 0.019 120.442 120.300 0.205 0.000 2.389 318 Y HA 0.242 4.792 4.550 0.001 0.000 0.292 318 Y C 1.814 178.003 175.900 0.482 0.000 1.117 318 Y CA 0.350 58.660 58.100 0.350 0.000 1.195 318 Y CB -0.337 38.323 38.460 0.332 0.000 1.076 318 Y HN 0.570 nan 8.280 nan 0.000 0.548 319 F N 0.360 120.644 119.950 0.557 0.000 2.346 319 F HA -0.231 4.297 4.527 0.000 0.000 0.301 319 F C 2.351 178.280 175.800 0.216 0.000 1.070 319 F CA 0.561 58.781 58.000 0.365 0.000 1.407 319 F CB -1.190 37.941 39.000 0.218 0.000 1.072 319 F HN 0.073 nan 8.300 nan 0.000 0.543 320 A N 0.500 123.522 122.820 0.337 0.000 1.853 320 A HA -0.352 3.968 4.320 0.001 0.000 0.255 320 A C -0.014 177.542 177.584 -0.047 0.000 2.273 320 A CA 2.774 54.882 52.037 0.118 0.000 0.797 320 A CB -2.296 16.784 19.000 0.132 0.000 0.844 320 A HN 0.282 nan 8.150 nan 0.000 0.520 321 P HA -0.244 nan 4.420 nan 0.000 0.208 321 P C 1.614 178.810 177.300 -0.173 0.000 1.189 321 P CA 1.851 64.799 63.100 -0.253 0.000 0.931 321 P CB -0.364 31.149 31.700 -0.312 0.000 0.783 322 Q N -0.178 119.521 119.800 -0.167 0.000 2.268 322 Q HA -0.193 4.147 4.340 0.001 0.000 0.210 322 Q C 2.177 177.859 176.000 -0.529 0.000 0.988 322 Q CA 1.607 57.088 55.803 -0.535 0.000 0.883 322 Q CB -1.747 26.606 28.738 -0.643 0.000 0.911 322 Q HN 0.328 nan 8.270 nan 0.000 0.430 323 L N 0.517 121.783 121.223 0.072 0.000 1.955 323 L HA -0.204 4.136 4.340 0.001 0.000 0.213 323 L C 2.679 179.598 176.870 0.081 0.000 1.072 323 L CA 1.360 56.376 54.840 0.293 0.000 0.755 323 L CB -0.702 41.482 42.059 0.207 0.000 0.888 323 L HN 0.183 nan 8.230 nan 0.000 0.432 324 L N -0.221 120.993 121.223 -0.016 0.000 2.283 324 L HA -0.313 4.027 4.340 0.001 0.000 0.217 324 L C 2.557 179.371 176.870 -0.094 0.000 1.104 324 L CA 1.400 56.208 54.840 -0.052 0.000 0.772 324 L CB -0.644 41.364 42.059 -0.084 0.000 0.899 324 L HN 0.349 nan 8.230 nan 0.000 0.439 325 K N -0.229 120.051 120.400 -0.200 0.000 2.029 325 K HA -0.131 4.189 4.320 0.001 0.000 0.205 325 K C 1.884 178.368 176.600 -0.194 0.000 1.042 325 K CA 0.795 56.910 56.287 -0.286 0.000 0.949 325 K CB -0.128 32.056 32.500 -0.528 0.000 0.740 325 K HN 0.206 nan 8.250 nan 0.000 0.442 326 W N 1.415 122.677 121.300 -0.064 0.000 2.662 326 W HA -0.128 4.532 4.660 0.001 0.000 0.249 326 W C 1.224 177.703 176.519 -0.067 0.000 1.251 326 W CA 0.346 57.646 57.345 -0.075 0.000 1.277 326 W CB -0.294 29.104 29.460 -0.104 0.000 1.140 326 W HN 0.217 nan 8.180 nan 0.000 0.645 327 L N 0.356 121.641 121.223 0.104 0.000 2.116 327 L HA -0.008 4.332 4.340 0.001 0.000 0.200 327 L C 1.787 178.669 176.870 0.021 0.000 1.084 327 L CA 1.071 55.943 54.840 0.053 0.000 0.766 327 L CB -1.613 40.462 42.059 0.026 0.000 0.930 327 L HN -0.374 nan 8.230 nan 0.000 0.453 328 K N 0.000 120.395 120.400 -0.008 0.000 2.780 328 K HA 0.000 4.320 4.320 0.001 0.000 0.191 328 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 328 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543