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 1v5v_1_A DATA FIRST_RESID 3 DATA SEQUENCE QMVKRVHIFD WHKEHARKIE EFAGWEMPIW YSSIKEEHLA VRNAVGIFDV DATA SEQUENCE SHMGEIVFRG KDALKFLQYV TTNDISKPPA ISGTYTLVLN ERGAIKDETL DATA SEQUENCE VFNMGNNEYL MICDSDAFEK LYAWFTYLKR TIEQFTKLDL EIELKTYDIA DATA SEQUENCE MFAVQGPKAR DLAKDLFGID INEMWWFQAR WVELDGIKML LSRSGYTGEN DATA SEQUENCE GFEVYIEDAN PYHPDESKRG EPEKALHVWE RILEEGKKYG IKPCGLGARD DATA SEQUENCE TLRLEAGYTL YGNETKELQL LSTDIDEVTP LQANLEFAIY WDKDFIGKDA DATA SEQUENCE LLKQKERGVG RKLVHFKMID KGIPREGYKV YANGEMIGEV TSGTLSPLLN DATA SEQUENCE VGIGIAFVKE EYAKPGIEIE VEIRGQRKKA VTVTPPFYDP KKYGLFRET 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 3 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 3 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 4 M N 3.604 123.154 119.600 -0.084 0.000 2.245 4 M HA 0.253 4.735 4.480 0.003 0.000 0.344 4 M C -0.828 175.385 176.300 -0.145 0.000 1.170 4 M CA -0.097 55.138 55.300 -0.109 0.000 1.135 4 M CB 0.685 33.209 32.600 -0.126 0.000 1.574 4 M HN 0.511 nan 8.290 nan 0.000 0.452 5 V N 5.608 125.427 119.914 -0.157 0.000 2.686 5 V HA 0.156 4.278 4.120 0.003 0.000 0.295 5 V C -0.007 175.911 176.094 -0.293 0.000 1.055 5 V CA -0.197 61.984 62.300 -0.199 0.000 1.050 5 V CB 1.096 32.803 31.823 -0.194 0.000 0.984 5 V HN 0.779 nan 8.190 nan 0.000 0.482 6 K N 4.686 124.848 120.400 -0.397 0.000 2.183 6 K HA 0.669 4.991 4.320 0.003 0.000 0.274 6 K C -0.517 175.862 176.600 -0.370 0.000 1.009 6 K CA -0.487 55.404 56.287 -0.661 0.000 0.888 6 K CB 1.336 32.900 32.500 -1.560 0.000 1.078 6 K HN 0.557 nan 8.250 nan 0.000 0.459 7 R N 1.258 121.645 120.500 -0.188 0.000 2.621 7 R HA 0.277 4.619 4.340 0.003 0.000 0.284 7 R C -0.402 176.191 176.300 0.489 0.000 0.998 7 R CA -0.959 55.149 56.100 0.013 0.000 0.895 7 R CB 1.783 31.607 30.300 -0.795 0.000 1.195 7 R HN 0.483 nan 8.270 nan 0.000 0.450 8 V N -0.326 119.973 119.914 0.641 0.000 3.133 8 V HA 0.090 4.212 4.120 0.003 0.000 0.305 8 V C 1.128 177.567 176.094 0.575 0.000 1.084 8 V CA -0.131 62.539 62.300 0.617 0.000 1.089 8 V CB 0.798 32.893 31.823 0.453 0.000 1.073 8 V HN 0.779 nan 8.190 nan 0.000 0.477 9 H N 2.542 121.844 119.070 0.386 0.000 2.267 9 H HA -0.166 4.392 4.556 0.003 0.000 0.291 9 H C 1.531 177.056 175.328 0.327 0.000 1.094 9 H CA 2.944 59.190 56.048 0.329 0.000 1.227 9 H CB -0.492 29.407 29.762 0.229 0.000 1.351 9 H HN 0.825 nan 8.280 nan 0.000 0.483 10 I N -2.106 118.698 120.570 0.390 0.000 3.837 10 I HA 0.114 4.286 4.170 0.003 0.000 0.332 10 I C 1.136 177.362 176.117 0.181 0.000 1.484 10 I CA -0.068 61.338 61.300 0.177 0.000 1.223 10 I CB -0.486 37.417 38.000 -0.161 0.000 1.257 10 I HN -0.004 nan 8.210 nan 0.000 0.421 11 F N 2.361 122.497 119.950 0.310 0.000 2.120 11 F HA -0.254 4.275 4.527 0.003 0.000 0.300 11 F C 1.720 177.665 175.800 0.242 0.000 1.095 11 F CA 1.980 60.166 58.000 0.310 0.000 1.249 11 F CB -0.128 38.963 39.000 0.150 0.000 0.995 11 F HN 0.244 nan 8.300 nan 0.000 0.480 12 D N -0.712 119.826 120.400 0.230 0.000 2.149 12 D HA -0.253 4.389 4.640 0.003 0.000 0.198 12 D C 1.759 178.046 176.300 -0.023 0.000 0.990 12 D CA 1.586 55.632 54.000 0.077 0.000 0.839 12 D CB -0.742 40.192 40.800 0.223 0.000 0.948 12 D HN 0.578 nan 8.370 nan 0.000 0.460 13 W N 0.929 122.129 121.300 -0.166 0.000 2.358 13 W HA -0.177 4.484 4.660 0.003 0.000 0.303 13 W C 2.317 178.787 176.519 -0.083 0.000 1.208 13 W CA 1.418 58.681 57.345 -0.137 0.000 1.274 13 W CB -0.135 29.102 29.460 -0.371 0.000 1.138 13 W HN 0.106 nan 8.180 nan 0.000 0.515 14 H N -0.051 119.136 119.070 0.194 0.000 2.357 14 H HA -0.112 4.446 4.556 0.003 0.000 0.301 14 H C 1.913 177.108 175.328 -0.222 0.000 1.082 14 H CA 1.841 57.945 56.048 0.094 0.000 1.342 14 H CB -0.750 29.014 29.762 0.003 0.000 1.389 14 H HN 0.062 nan 8.280 nan 0.000 0.511 15 K N 1.428 121.603 120.400 -0.375 0.000 2.147 15 K HA -0.148 4.174 4.320 0.003 0.000 0.205 15 K C 2.090 178.527 176.600 -0.272 0.000 1.049 15 K CA 1.449 57.487 56.287 -0.415 0.000 0.936 15 K CB 0.053 32.224 32.500 -0.547 0.000 0.722 15 K HN 0.394 nan 8.250 nan 0.000 0.446 16 E N -1.458 118.564 120.200 -0.296 0.000 2.230 16 E HA -0.112 4.240 4.350 0.003 0.000 0.192 16 E C 1.191 177.447 176.600 -0.574 0.000 0.987 16 E CA 0.628 56.782 56.400 -0.410 0.000 0.841 16 E CB 0.101 29.517 29.700 -0.474 0.000 0.783 16 E HN 0.498 nan 8.360 nan 0.000 0.481 17 H N -0.836 117.997 119.070 -0.396 0.000 2.729 17 H HA 0.324 4.882 4.556 0.003 0.000 0.263 17 H C 0.281 175.623 175.328 0.024 0.000 0.961 17 H CA 0.404 56.278 56.048 -0.290 0.000 1.217 17 H CB 0.695 30.020 29.762 -0.729 0.000 1.447 17 H HN 0.085 nan 8.280 nan 0.000 0.496 18 A N 1.208 124.046 122.820 0.030 0.000 2.388 18 A HA 0.241 4.563 4.320 0.003 0.000 0.257 18 A C 1.131 178.561 177.584 -0.256 0.000 1.095 18 A CA -0.302 51.590 52.037 -0.242 0.000 0.791 18 A CB 0.676 19.400 19.000 -0.461 0.000 1.029 18 A HN 0.284 nan 8.150 nan 0.000 0.489 19 R N -0.118 120.173 120.500 -0.348 0.000 2.246 19 R HA 0.099 4.441 4.340 0.003 0.000 0.199 19 R C 0.325 176.289 176.300 -0.561 0.000 0.984 19 R CA 0.923 56.821 56.100 -0.338 0.000 1.015 19 R CB 0.154 30.363 30.300 -0.153 0.000 0.930 19 R HN 0.659 nan 8.270 nan 0.000 0.475 20 K N 0.723 120.640 120.400 -0.805 0.000 2.581 20 K HA 0.275 4.597 4.320 0.003 0.000 0.249 20 K C -1.595 174.709 176.600 -0.493 0.000 0.966 20 K CA -0.479 55.368 56.287 -0.735 0.000 0.811 20 K CB 1.312 33.055 32.500 -1.261 0.000 1.223 20 K HN -0.136 nan 8.250 nan 0.000 0.438 21 I N 4.217 124.619 120.570 -0.280 0.000 2.418 21 I HA 0.348 4.520 4.170 0.003 0.000 0.287 21 I C -0.414 175.669 176.117 -0.056 0.000 1.008 21 I CA -0.306 60.909 61.300 -0.142 0.000 1.104 21 I CB 1.580 39.542 38.000 -0.063 0.000 1.264 21 I HN 0.825 nan 8.210 nan 0.000 0.438 22 E N 5.859 126.059 120.200 0.001 0.000 2.413 22 E HA 0.258 4.610 4.350 0.003 0.000 0.277 22 E C -1.046 175.632 176.600 0.129 0.000 0.958 22 E CA -0.659 55.773 56.400 0.053 0.000 0.779 22 E CB 2.349 32.071 29.700 0.036 0.000 1.278 22 E HN 0.448 nan 8.360 nan 0.000 0.456 23 E N 2.505 122.780 120.200 0.124 0.000 2.417 23 E HA 0.060 4.412 4.350 0.003 0.000 0.261 23 E C -1.645 175.100 176.600 0.243 0.000 1.000 23 E CA 0.244 56.741 56.400 0.162 0.000 0.919 23 E CB 0.267 30.022 29.700 0.092 0.000 0.955 23 E HN 0.442 nan 8.360 nan 0.000 0.455 24 F N 3.660 123.707 119.950 0.162 0.000 2.612 24 F HA 0.420 4.949 4.527 0.002 0.000 0.332 24 F C 0.265 176.252 175.800 0.312 0.000 1.167 24 F CA 0.199 58.313 58.000 0.190 0.000 0.970 24 F CB 1.037 40.126 39.000 0.148 0.000 1.234 24 F HN 0.613 nan 8.300 nan 0.000 0.453 25 A N 3.710 126.554 122.820 0.041 0.000 2.826 25 A HA 0.079 4.400 4.320 0.003 0.000 0.274 25 A C 1.823 179.633 177.584 0.377 0.000 1.443 25 A CA 1.549 53.730 52.037 0.240 0.000 0.833 25 A CB -2.158 17.144 19.000 0.503 0.000 1.023 25 A HN 2.675 nan 8.150 nan 0.000 0.600 26 G N -4.243 104.696 108.800 0.231 0.000 2.199 26 G HA2 -0.320 3.642 3.960 0.003 0.000 0.254 26 G HA3 -0.320 3.642 3.960 0.003 0.000 0.254 26 G C -0.054 174.893 174.900 0.078 0.000 0.982 26 G CA 0.573 45.732 45.100 0.098 0.000 0.632 26 G HN 1.433 nan 8.290 nan 0.000 0.529 27 W N 1.482 122.893 121.300 0.185 0.000 2.365 27 W HA 0.650 5.312 4.660 0.003 0.000 0.316 27 W C 0.502 177.088 176.519 0.112 0.000 1.164 27 W CA -0.831 56.608 57.345 0.156 0.000 1.204 27 W CB 0.750 30.348 29.460 0.230 0.000 1.213 27 W HN 0.084 nan 8.180 nan 0.000 0.539 28 E N 3.680 124.020 120.200 0.233 0.000 2.003 28 E HA 0.153 4.505 4.350 0.003 0.000 0.279 28 E C -0.011 176.776 176.600 0.312 0.000 1.132 28 E CA -0.116 56.403 56.400 0.199 0.000 0.888 28 E CB 0.290 30.019 29.700 0.049 0.000 1.056 28 E HN 0.130 nan 8.360 nan 0.000 0.399 29 M N 3.876 123.594 119.600 0.197 0.000 2.664 29 M HA 0.407 4.889 4.480 0.003 0.000 0.314 29 M C -2.459 173.789 176.300 -0.087 0.000 1.200 29 M CA -2.911 52.405 55.300 0.027 0.000 0.916 29 M CB 1.461 33.975 32.600 -0.143 0.000 1.717 29 M HN 0.148 nan 8.290 nan 0.000 0.470 30 P HA 0.190 nan 4.420 nan 0.000 0.282 30 P C 0.168 177.284 177.300 -0.306 0.000 1.274 30 P CA -0.218 62.670 63.100 -0.355 0.000 0.770 30 P CB 0.973 32.378 31.700 -0.491 0.000 0.867 31 I N 2.015 122.410 120.570 -0.291 0.000 2.585 31 I HA 0.098 4.270 4.170 0.003 0.000 0.254 31 I C 0.863 177.039 176.117 0.098 0.000 1.129 31 I CA 1.102 62.353 61.300 -0.081 0.000 1.455 31 I CB -1.064 36.906 38.000 -0.051 0.000 1.111 31 I HN 0.531 nan 8.210 nan 0.000 0.433 32 W N -1.523 119.638 121.300 -0.232 0.000 3.161 32 W HA 0.413 5.076 4.660 0.007 0.000 0.314 32 W C -0.859 175.476 176.519 -0.306 0.000 1.245 32 W CA -1.064 56.174 57.345 -0.178 0.000 1.191 32 W CB -0.278 29.168 29.460 -0.023 0.000 1.392 32 W HN -0.123 nan 8.180 nan 0.000 0.568 33 Y N 1.092 121.601 120.300 0.349 0.000 2.576 33 Y HA 0.088 4.640 4.550 0.003 0.000 0.282 33 Y C 2.413 178.489 175.900 0.293 0.000 1.139 33 Y CA 1.854 60.091 58.100 0.228 0.000 1.265 33 Y CB -0.094 38.485 38.460 0.198 0.000 1.376 33 Y HN 0.518 nan 8.280 nan 0.000 0.511 34 S N -0.550 115.426 115.700 0.460 0.000 2.559 34 S HA 0.296 4.768 4.470 0.003 0.000 0.212 34 S C 0.596 175.334 174.600 0.229 0.000 0.994 34 S CA 0.398 58.770 58.200 0.286 0.000 0.903 34 S CB -0.100 63.203 63.200 0.171 0.000 0.861 34 S HN 0.261 nan 8.310 nan 0.000 0.601 35 S N -0.789 114.966 115.700 0.091 0.000 2.565 35 S HA 0.530 5.002 4.470 0.003 0.000 0.274 35 S C 0.327 174.824 174.600 -0.172 0.000 1.144 35 S CA -0.830 57.221 58.200 -0.247 0.000 0.849 35 S CB 0.140 63.219 63.200 -0.200 0.000 1.103 35 S HN 0.238 nan 8.310 nan 0.000 0.455 36 I N 1.559 121.921 120.570 -0.348 0.000 2.226 36 I HA -0.158 4.014 4.170 0.003 0.000 0.245 36 I C 2.700 178.791 176.117 -0.044 0.000 1.100 36 I CA 1.613 62.845 61.300 -0.114 0.000 1.374 36 I CB -0.282 37.616 38.000 -0.170 0.000 1.057 36 I HN 0.861 nan 8.210 nan 0.000 0.413 37 K N 1.201 121.530 120.400 -0.118 0.000 2.026 37 K HA -0.268 4.054 4.320 0.003 0.000 0.208 37 K C 2.121 178.723 176.600 0.004 0.000 1.048 37 K CA 1.872 58.115 56.287 -0.074 0.000 0.929 37 K CB -0.117 32.318 32.500 -0.109 0.000 0.713 37 K HN 0.270 nan 8.250 nan 0.000 0.439 38 E N 0.452 120.648 120.200 -0.008 0.000 2.077 38 E HA -0.219 4.133 4.350 0.003 0.000 0.193 38 E C 1.717 178.341 176.600 0.040 0.000 0.989 38 E CA 1.503 57.914 56.400 0.019 0.000 0.800 38 E CB 0.103 29.814 29.700 0.018 0.000 0.746 38 E HN 0.389 nan 8.360 nan 0.000 0.452 39 E N -0.882 119.353 120.200 0.058 0.000 2.072 39 E HA -0.220 4.132 4.350 0.003 0.000 0.191 39 E C 1.987 178.625 176.600 0.064 0.000 0.985 39 E CA 1.261 57.688 56.400 0.045 0.000 0.801 39 E CB -0.185 29.564 29.700 0.082 0.000 0.750 39 E HN 0.394 nan 8.360 nan 0.000 0.452 40 H N 0.636 119.716 119.070 0.018 0.000 2.321 40 H HA -0.068 4.491 4.556 0.005 0.000 0.300 40 H C 1.946 177.269 175.328 -0.009 0.000 1.087 40 H CA 1.562 57.625 56.048 0.025 0.000 1.319 40 H CB -0.011 29.747 29.762 -0.007 0.000 1.379 40 H HN 0.044 nan 8.280 nan 0.000 0.501 41 L N -0.183 121.134 121.223 0.156 0.000 2.201 41 L HA -0.075 4.267 4.340 0.003 0.000 0.212 41 L C 2.803 179.687 176.870 0.023 0.000 1.105 41 L CA 0.664 55.552 54.840 0.080 0.000 0.775 41 L CB -0.536 41.566 42.059 0.071 0.000 0.913 41 L HN 0.440 nan 8.230 nan 0.000 0.440 42 A N -0.193 122.632 122.820 0.008 0.000 1.933 42 A HA -0.126 4.196 4.320 0.003 0.000 0.218 42 A C 2.320 179.886 177.584 -0.030 0.000 1.175 42 A CA 1.586 53.614 52.037 -0.015 0.000 0.628 42 A CB -0.626 18.351 19.000 -0.039 0.000 0.814 42 A HN 0.197 nan 8.150 nan 0.000 0.444 43 V N -0.070 119.817 119.914 -0.046 0.000 2.453 43 V HA -0.154 3.968 4.120 0.003 0.000 0.247 43 V C 2.637 178.697 176.094 -0.056 0.000 1.048 43 V CA 1.669 63.947 62.300 -0.037 0.000 1.049 43 V CB -0.711 31.117 31.823 0.009 0.000 0.672 43 V HN 0.437 nan 8.190 nan 0.000 0.457 44 R N 0.389 120.838 120.500 -0.086 0.000 2.115 44 R HA -0.017 4.325 4.340 0.003 0.000 0.226 44 R C 1.660 178.014 176.300 0.091 0.000 1.100 44 R CA 1.391 57.470 56.100 -0.035 0.000 0.980 44 R CB -0.558 29.674 30.300 -0.114 0.000 0.875 44 R HN 0.642 nan 8.270 nan 0.000 0.445 45 N N -1.028 117.709 118.700 0.063 0.000 2.407 45 N HA 0.127 4.869 4.740 0.003 0.000 0.182 45 N C 0.805 176.331 175.510 0.026 0.000 1.079 45 N CA 0.394 53.483 53.050 0.064 0.000 0.882 45 N CB 0.765 39.297 38.487 0.075 0.000 1.106 45 N HN 0.073 nan 8.380 nan 0.000 0.461 46 A N -0.014 122.812 122.820 0.011 0.000 2.144 46 A HA 0.663 4.985 4.320 0.003 0.000 0.191 46 A C -0.856 176.716 177.584 -0.021 0.000 1.705 46 A CA -0.115 51.927 52.037 0.008 0.000 1.653 46 A CB 0.463 19.478 19.000 0.025 0.000 1.624 46 A HN -0.054 nan 8.150 nan 0.000 0.691 47 V N -0.900 118.996 119.914 -0.030 0.000 3.077 47 V HA 0.681 4.803 4.120 0.003 0.000 0.299 47 V C -0.806 175.229 176.094 -0.099 0.000 1.276 47 V CA 0.363 62.626 62.300 -0.062 0.000 0.993 47 V CB 1.804 33.578 31.823 -0.080 0.000 1.076 47 V HN 1.605 nan 8.190 nan 0.000 0.434 48 G N 3.993 112.716 108.800 -0.128 0.000 2.659 48 G HA2 0.735 4.697 3.960 0.003 0.000 0.296 48 G HA3 0.735 4.697 3.960 0.003 0.000 0.296 48 G C -1.888 172.835 174.900 -0.294 0.000 1.369 48 G CA -0.549 44.403 45.100 -0.247 0.000 0.937 48 G HN 1.057 nan 8.290 nan 0.000 0.485 49 I N 0.419 120.718 120.570 -0.451 0.000 2.465 49 I HA 0.726 4.898 4.170 0.003 0.000 0.291 49 I C -1.418 174.497 176.117 -0.337 0.000 1.014 49 I CA -1.141 59.921 61.300 -0.396 0.000 1.093 49 I CB 1.279 38.874 38.000 -0.674 0.000 1.267 49 I HN 0.293 nan 8.210 nan 0.000 0.431 50 F N 5.066 125.040 119.950 0.041 0.000 2.508 50 F HA 0.381 4.910 4.527 0.002 0.000 0.325 50 F C 0.013 176.037 175.800 0.372 0.000 1.090 50 F CA -0.741 57.391 58.000 0.220 0.000 0.945 50 F CB 1.188 40.275 39.000 0.145 0.000 1.156 50 F HN 0.348 nan 8.300 nan 0.000 0.463 51 D N 2.166 122.896 120.400 0.550 0.000 2.359 51 D HA 0.296 4.938 4.640 0.003 0.000 0.230 51 D C -0.061 176.404 176.300 0.275 0.000 1.118 51 D CA -0.104 54.157 54.000 0.436 0.000 0.844 51 D CB 1.358 42.217 40.800 0.099 0.000 1.059 51 D HN 0.366 nan 8.370 nan 0.000 0.493 52 V N 1.556 121.647 119.914 0.295 0.000 2.887 52 V HA 0.252 4.374 4.120 0.003 0.000 0.370 52 V C 1.111 177.265 176.094 0.100 0.000 1.322 52 V CA -0.461 61.984 62.300 0.241 0.000 1.267 52 V CB 0.079 31.961 31.823 0.098 0.000 1.344 52 V HN 0.305 nan 8.190 nan 0.000 0.573 53 S N 1.861 117.615 115.700 0.091 0.000 2.547 53 S HA -0.090 4.382 4.470 0.003 0.000 0.235 53 S C 1.705 176.131 174.600 -0.291 0.000 0.980 53 S CA 1.413 59.583 58.200 -0.049 0.000 0.941 53 S CB -0.508 62.751 63.200 0.099 0.000 0.763 53 S HN 1.025 nan 8.310 nan 0.000 0.532 54 H N -0.365 118.266 119.070 -0.732 0.000 2.551 54 H HA 0.261 4.818 4.556 0.003 0.000 0.266 54 H C 0.471 175.297 175.328 -0.837 0.000 0.964 54 H CA -0.115 55.006 56.048 -1.545 0.000 1.180 54 H CB -0.444 28.284 29.762 -1.723 0.000 1.408 54 H HN 0.260 nan 8.280 nan 0.000 0.563 55 M N 1.880 120.987 119.600 -0.822 0.000 2.245 55 M HA 0.237 4.719 4.480 0.003 0.000 0.330 55 M C 1.080 177.128 176.300 -0.420 0.000 1.098 55 M CA -0.066 54.901 55.300 -0.555 0.000 1.172 55 M CB 0.623 32.993 32.600 -0.384 0.000 1.467 55 M HN 0.305 nan 8.290 nan 0.000 0.454 56 G N 1.737 110.368 108.800 -0.282 0.000 2.467 56 G HA2 0.403 4.365 3.960 0.003 0.000 0.257 56 G HA3 0.403 4.365 3.960 0.003 0.000 0.257 56 G C -0.814 173.994 174.900 -0.154 0.000 1.227 56 G CA -0.294 44.599 45.100 -0.346 0.000 0.835 56 G HN 0.674 nan 8.290 nan 0.000 0.556 57 E N 0.082 120.181 120.200 -0.168 0.000 2.241 57 E HA 0.489 4.840 4.350 0.003 0.000 0.263 57 E C -0.637 175.967 176.600 0.007 0.000 0.882 57 E CA -0.285 56.095 56.400 -0.035 0.000 0.769 57 E CB 2.146 31.820 29.700 -0.043 0.000 1.185 57 E HN 0.387 nan 8.360 nan 0.000 0.415 58 I N 2.772 123.400 120.570 0.097 0.000 2.533 58 I HA 0.433 4.605 4.170 0.003 0.000 0.290 58 I C -0.866 175.262 176.117 0.019 0.000 1.056 58 I CA -1.207 60.129 61.300 0.061 0.000 1.057 58 I CB 1.874 39.983 38.000 0.181 0.000 1.240 58 I HN 0.181 nan 8.210 nan 0.000 0.423 59 V N 6.145 125.993 119.914 -0.109 0.000 2.483 59 V HA 0.462 4.584 4.120 0.003 0.000 0.295 59 V C -0.775 175.197 176.094 -0.204 0.000 1.035 59 V CA -0.503 61.787 62.300 -0.016 0.000 0.896 59 V CB 1.628 33.462 31.823 0.018 0.000 0.986 59 V HN 0.357 nan 8.190 nan 0.000 0.447 60 F N 3.951 123.946 119.950 0.075 0.000 2.449 60 F HA 0.718 5.247 4.527 0.003 0.000 0.342 60 F C 0.445 176.304 175.800 0.098 0.000 1.127 60 F CA -0.674 57.353 58.000 0.046 0.000 0.975 60 F CB 1.558 40.571 39.000 0.021 0.000 1.146 60 F HN 0.262 nan 8.300 nan 0.000 0.444 61 R N 1.604 122.208 120.500 0.174 0.000 2.686 61 R HA 0.858 5.200 4.340 0.003 0.000 0.283 61 R C -0.485 175.871 176.300 0.093 0.000 0.978 61 R CA -1.294 54.883 56.100 0.127 0.000 0.897 61 R CB 2.432 32.766 30.300 0.058 0.000 1.192 61 R HN 0.922 nan 8.270 nan 0.000 0.457 62 G N 1.089 109.947 108.800 0.097 0.000 2.362 62 G HA2 -0.115 3.847 3.960 0.003 0.000 0.656 62 G HA3 -0.115 3.847 3.960 0.003 0.000 0.656 62 G C -0.213 174.741 174.900 0.090 0.000 1.376 62 G CA -0.915 44.225 45.100 0.068 0.000 0.971 62 G HN 0.530 nan 8.290 nan 0.000 0.636 63 K N -0.608 119.830 120.400 0.063 0.000 2.360 63 K HA -0.028 4.294 4.320 0.003 0.000 0.201 63 K C 0.973 177.616 176.600 0.071 0.000 1.046 63 K CA 1.396 57.723 56.287 0.067 0.000 0.945 63 K CB 0.116 32.643 32.500 0.045 0.000 0.750 63 K HN 0.434 nan 8.250 nan 0.000 0.464 64 D N -0.149 120.288 120.400 0.063 0.000 2.369 64 D HA 0.088 4.730 4.640 0.003 0.000 0.211 64 D C 1.432 177.781 176.300 0.082 0.000 1.077 64 D CA 0.150 54.189 54.000 0.065 0.000 0.842 64 D CB 0.531 41.360 40.800 0.049 0.000 0.947 64 D HN 0.107 nan 8.370 nan 0.000 0.509 65 A N 1.043 123.919 122.820 0.093 0.000 1.902 65 A HA -0.163 4.159 4.320 0.003 0.000 0.217 65 A C 2.096 179.633 177.584 -0.078 0.000 1.181 65 A CA 0.916 53.003 52.037 0.083 0.000 0.623 65 A CB -0.505 18.636 19.000 0.236 0.000 0.818 65 A HN 0.244 nan 8.150 nan 0.000 0.443 66 L N -0.011 121.153 121.223 -0.097 0.000 2.017 66 L HA -0.129 4.213 4.340 0.003 0.000 0.208 66 L C 2.301 179.089 176.870 -0.135 0.000 1.073 66 L CA 2.697 57.377 54.840 -0.266 0.000 0.745 66 L CB -0.604 41.411 42.059 -0.072 0.000 0.894 66 L HN 0.457 nan 8.230 nan 0.000 0.432 67 K N -1.532 118.861 120.400 -0.012 0.000 2.097 67 K HA -0.247 4.075 4.320 0.003 0.000 0.206 67 K C 2.205 178.837 176.600 0.053 0.000 1.049 67 K CA 1.748 58.051 56.287 0.026 0.000 0.933 67 K CB -0.397 32.132 32.500 0.048 0.000 0.717 67 K HN 0.344 nan 8.250 nan 0.000 0.442 68 F N 1.429 121.331 119.950 -0.081 0.000 2.075 68 F HA -0.155 4.374 4.527 0.003 0.000 0.297 68 F C 1.694 177.408 175.800 -0.144 0.000 1.113 68 F CA 1.393 59.350 58.000 -0.071 0.000 1.218 68 F CB -0.151 38.809 39.000 -0.066 0.000 0.984 68 F HN -0.058 nan 8.300 nan 0.000 0.472 69 L N 0.010 121.149 121.223 -0.140 0.000 2.131 69 L HA -0.220 4.122 4.340 0.003 0.000 0.210 69 L C 2.498 179.187 176.870 -0.302 0.000 1.092 69 L CA 0.890 55.492 54.840 -0.397 0.000 0.759 69 L CB -0.701 40.983 42.059 -0.625 0.000 0.903 69 L HN 0.246 nan 8.230 nan 0.000 0.435 70 Q N -1.153 118.533 119.800 -0.190 0.000 2.167 70 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 70 Q C 1.924 177.913 176.000 -0.018 0.000 0.970 70 Q CA 1.572 57.316 55.803 -0.099 0.000 0.855 70 Q CB -0.104 28.622 28.738 -0.022 0.000 0.911 70 Q HN 0.556 nan 8.270 nan 0.000 0.438 71 Y N 0.430 120.647 120.300 -0.139 0.000 2.448 71 Y HA -0.090 4.462 4.550 0.004 0.000 0.289 71 Y C 1.975 177.829 175.900 -0.075 0.000 1.114 71 Y CA 0.670 58.723 58.100 -0.078 0.000 1.235 71 Y CB 0.624 39.016 38.460 -0.114 0.000 1.045 71 Y HN -0.008 nan 8.280 nan 0.000 0.554 72 V N -2.003 117.812 119.914 -0.166 0.000 3.608 72 V HA 0.212 4.334 4.120 0.003 0.000 0.269 72 V C 0.521 176.616 176.094 0.001 0.000 1.245 72 V CA 0.764 63.023 62.300 -0.067 0.000 1.138 72 V CB -0.796 30.951 31.823 -0.127 0.000 0.841 72 V HN 0.306 nan 8.190 nan 0.000 0.451 73 T N -3.094 111.372 114.554 -0.146 0.000 2.916 73 T HA 0.450 4.802 4.350 0.003 0.000 0.292 73 T C 0.952 175.409 174.700 -0.406 0.000 1.055 73 T CA 0.375 62.344 62.100 -0.217 0.000 1.009 73 T CB 1.666 70.386 68.868 -0.248 0.000 1.118 73 T HN 0.430 nan 8.240 nan 0.000 0.497 74 T N -0.441 113.776 114.554 -0.563 0.000 2.942 74 T HA 0.078 4.430 4.350 0.003 0.000 0.265 74 T C 0.940 175.229 174.700 -0.685 0.000 1.062 74 T CA 0.376 61.906 62.100 -0.949 0.000 1.139 74 T CB -0.409 67.938 68.868 -0.870 0.000 0.883 74 T HN 0.542 nan 8.240 nan 0.000 0.468 75 N N 1.815 120.257 118.700 -0.430 0.000 2.413 75 N HA 0.194 4.936 4.740 0.003 0.000 0.266 75 N C -0.979 174.397 175.510 -0.223 0.000 1.238 75 N CA -0.545 52.342 53.050 -0.272 0.000 0.972 75 N CB 0.944 39.306 38.487 -0.209 0.000 1.210 75 N HN 0.173 nan 8.380 nan 0.000 0.547 76 D N 1.730 121.986 120.400 -0.241 0.000 2.383 76 D HA 0.070 4.712 4.640 0.003 0.000 0.245 76 D C 1.200 177.355 176.300 -0.241 0.000 1.263 76 D CA -0.263 53.521 54.000 -0.360 0.000 0.936 76 D CB -0.047 40.319 40.800 -0.723 0.000 1.053 76 D HN 0.305 nan 8.370 nan 0.000 0.507 77 I N 2.419 122.863 120.570 -0.210 0.000 2.756 77 I HA -0.184 3.988 4.170 0.003 0.000 0.262 77 I C 2.162 178.216 176.117 -0.106 0.000 1.225 77 I CA 0.656 61.843 61.300 -0.189 0.000 1.472 77 I CB -1.336 36.489 38.000 -0.292 0.000 1.094 77 I HN 0.360 nan 8.210 nan 0.000 0.454 78 S N 0.147 115.782 115.700 -0.109 0.000 2.527 78 S HA -0.104 4.368 4.470 0.003 0.000 0.222 78 S C 1.935 176.516 174.600 -0.031 0.000 0.985 78 S CA 0.324 58.500 58.200 -0.040 0.000 0.921 78 S CB -0.104 63.068 63.200 -0.048 0.000 0.772 78 S HN 0.426 nan 8.310 nan 0.000 0.529 79 K N 2.163 122.516 120.400 -0.079 0.000 2.001 79 K HA 0.055 4.377 4.320 0.003 0.000 0.208 79 K C -1.841 174.758 176.600 -0.003 0.000 1.048 79 K CA 0.324 56.573 56.287 -0.064 0.000 0.932 79 K CB -1.155 31.277 32.500 -0.112 0.000 0.715 79 K HN 0.330 nan 8.250 nan 0.000 0.437 80 P HA 0.054 nan 4.420 nan 0.000 0.262 80 P C -2.577 174.812 177.300 0.149 0.000 1.199 80 P CA -0.905 62.267 63.100 0.120 0.000 0.763 80 P CB 0.583 32.369 31.700 0.144 0.000 0.790 81 P HA 0.173 nan 4.420 nan 0.000 0.276 81 P C -0.710 176.708 177.300 0.197 0.000 1.244 81 P CA -0.496 62.712 63.100 0.180 0.000 0.801 81 P CB 0.857 32.677 31.700 0.200 0.000 1.006 82 A N 2.913 125.805 122.820 0.120 0.000 2.450 82 A HA 0.383 4.705 4.320 0.003 0.000 0.255 82 A C 0.315 177.943 177.584 0.074 0.000 1.096 82 A CA -0.330 51.751 52.037 0.073 0.000 0.778 82 A CB -0.714 18.304 19.000 0.029 0.000 1.031 82 A HN 0.463 nan 8.150 nan 0.000 0.494 83 I N 3.146 123.724 120.570 0.014 0.000 2.355 83 I HA 0.454 4.626 4.170 0.003 0.000 0.288 83 I C 0.261 176.393 176.117 0.025 0.000 0.999 83 I CA 0.087 61.377 61.300 -0.016 0.000 1.163 83 I CB 1.464 39.373 38.000 -0.153 0.000 1.316 83 I HN 0.796 nan 8.210 nan 0.000 0.454 84 S N 3.817 119.633 115.700 0.193 0.000 2.587 84 S HA 0.858 5.330 4.470 0.003 0.000 0.269 84 S C -0.695 174.086 174.600 0.302 0.000 1.154 84 S CA -0.751 57.641 58.200 0.320 0.000 0.824 84 S CB 1.770 65.276 63.200 0.509 0.000 1.118 84 S HN 0.700 nan 8.310 nan 0.000 0.462 85 G N -0.612 108.252 108.800 0.107 0.000 2.788 85 G HA2 0.766 4.728 3.960 0.003 0.000 0.293 85 G HA3 0.766 4.728 3.960 0.003 0.000 0.293 85 G C -1.213 173.536 174.900 -0.251 0.000 1.305 85 G CA -0.638 44.230 45.100 -0.387 0.000 1.005 85 G HN 0.994 nan 8.290 nan 0.000 0.496 86 T N -1.296 113.019 114.554 -0.399 0.000 2.933 86 T HA 0.478 4.830 4.350 0.003 0.000 0.305 86 T C -1.665 172.832 174.700 -0.337 0.000 1.092 86 T CA -0.478 61.478 62.100 -0.239 0.000 1.008 86 T CB 1.215 70.028 68.868 -0.091 0.000 1.102 86 T HN 0.488 nan 8.240 nan 0.000 0.469 87 Y N 3.519 123.623 120.300 -0.326 0.000 2.402 87 Y HA 0.527 5.079 4.550 0.003 0.000 0.333 87 Y C 0.269 176.071 175.900 -0.163 0.000 1.076 87 Y CA 0.402 58.364 58.100 -0.229 0.000 1.299 87 Y CB 0.747 39.233 38.460 0.043 0.000 1.197 87 Y HN 0.647 nan 8.280 nan 0.000 0.517 88 T N 7.123 121.305 114.554 -0.621 0.000 2.916 88 T HA 0.533 4.885 4.350 0.003 0.000 0.305 88 T C -1.303 173.033 174.700 -0.607 0.000 1.119 88 T CA -0.767 61.004 62.100 -0.548 0.000 1.008 88 T CB 0.608 69.253 68.868 -0.371 0.000 1.129 88 T HN 0.656 nan 8.240 nan 0.000 0.480 89 L N 3.106 124.020 121.223 -0.516 0.000 2.344 89 L HA 0.763 5.105 4.340 0.003 0.000 0.272 89 L C -0.469 176.247 176.870 -0.257 0.000 1.035 89 L CA -1.230 53.374 54.840 -0.393 0.000 0.807 89 L CB 1.845 43.693 42.059 -0.350 0.000 1.237 89 L HN 0.321 nan 8.230 nan 0.000 0.442 90 V N 3.873 123.685 119.914 -0.170 0.000 2.334 90 V HA 0.413 4.535 4.120 0.003 0.000 0.281 90 V C 0.152 176.177 176.094 -0.114 0.000 1.016 90 V CA -0.359 61.907 62.300 -0.057 0.000 0.832 90 V CB 1.379 33.227 31.823 0.042 0.000 0.999 90 V HN 0.492 nan 8.190 nan 0.000 0.439 91 L N 4.258 125.441 121.223 -0.067 0.000 2.358 91 L HA 0.631 4.973 4.340 0.003 0.000 0.268 91 L C 0.301 177.095 176.870 -0.126 0.000 1.032 91 L CA -0.844 53.949 54.840 -0.077 0.000 0.805 91 L CB 1.641 43.701 42.059 0.002 0.000 1.253 91 L HN 0.750 nan 8.230 nan 0.000 0.452 92 N N -0.095 118.508 118.700 -0.162 0.000 2.476 92 N HA 0.029 4.771 4.740 0.003 0.000 0.287 92 N C 0.645 176.115 175.510 -0.066 0.000 1.262 92 N CA -0.628 52.288 53.050 -0.224 0.000 0.980 92 N CB 0.169 38.502 38.487 -0.257 0.000 1.163 92 N HN 0.648 nan 8.380 nan 0.000 0.592 93 E N -0.246 119.935 120.200 -0.032 0.000 2.267 93 E HA -0.239 4.113 4.350 0.003 0.000 0.197 93 E C 0.248 176.854 176.600 0.011 0.000 0.998 93 E CA 1.280 57.700 56.400 0.034 0.000 0.830 93 E CB -0.226 29.511 29.700 0.062 0.000 0.751 93 E HN 0.637 nan 8.360 nan 0.000 0.491 94 R N -0.471 120.026 120.500 -0.006 0.000 2.652 94 R HA 0.245 4.587 4.340 0.003 0.000 0.372 94 R C 0.651 176.957 176.300 0.010 0.000 1.104 94 R CA 0.290 56.391 56.100 0.002 0.000 1.072 94 R CB 0.896 31.198 30.300 0.003 0.000 1.367 94 R HN 0.343 nan 8.270 nan 0.000 0.577 95 G N 0.445 109.250 108.800 0.010 0.000 2.199 95 G HA2 -0.328 3.633 3.960 0.003 0.000 0.254 95 G HA3 -0.328 3.633 3.960 0.003 0.000 0.254 95 G C 0.316 175.228 174.900 0.021 0.000 0.982 95 G CA 0.078 45.197 45.100 0.031 0.000 0.632 95 G HN 0.504 nan 8.290 nan 0.000 0.529 96 A N -0.103 122.715 122.820 -0.004 0.000 2.332 96 A HA 0.724 5.046 4.320 0.003 0.000 0.258 96 A C 0.550 178.122 177.584 -0.020 0.000 1.087 96 A CA -0.162 51.871 52.037 -0.005 0.000 0.802 96 A CB 0.343 19.334 19.000 -0.015 0.000 1.042 96 A HN 0.791 nan 8.150 nan 0.000 0.489 97 I N 1.577 122.157 120.570 0.017 0.000 2.396 97 I HA 0.084 4.256 4.170 0.003 0.000 0.289 97 I C 1.069 177.229 176.117 0.072 0.000 1.056 97 I CA 0.032 61.352 61.300 0.033 0.000 1.365 97 I CB 0.988 39.053 38.000 0.108 0.000 1.407 97 I HN 0.794 nan 8.210 nan 0.000 0.509 98 K N 2.915 123.238 120.400 -0.127 0.000 2.243 98 K HA 0.065 4.387 4.320 0.003 0.000 0.201 98 K C -0.088 176.183 176.600 -0.548 0.000 1.051 98 K CA 0.634 56.779 56.287 -0.237 0.000 0.970 98 K CB 0.133 32.385 32.500 -0.413 0.000 0.755 98 K HN 0.610 nan 8.250 nan 0.000 0.465 99 D N -0.559 119.492 120.400 -0.581 0.000 2.912 99 D HA 0.067 4.709 4.640 0.003 0.000 0.263 99 D C -1.827 174.238 176.300 -0.392 0.000 1.152 99 D CA -0.433 53.058 54.000 -0.849 0.000 0.728 99 D CB 1.069 41.496 40.800 -0.621 0.000 1.337 99 D HN -0.088 nan 8.370 nan 0.000 0.435 100 E N 0.676 120.705 120.200 -0.286 0.000 2.197 100 E HA 0.625 4.977 4.350 0.003 0.000 0.281 100 E C -0.361 176.123 176.600 -0.193 0.000 0.995 100 E CA -0.626 55.655 56.400 -0.199 0.000 0.808 100 E CB 1.805 31.542 29.700 0.061 0.000 1.093 100 E HN 0.459 nan 8.360 nan 0.000 0.394 101 T N -0.139 114.232 114.554 -0.304 0.000 2.812 101 T HA 0.595 4.947 4.350 0.003 0.000 0.294 101 T C -1.414 173.139 174.700 -0.246 0.000 1.159 101 T CA -0.946 61.042 62.100 -0.188 0.000 1.008 101 T CB 1.204 70.007 68.868 -0.108 0.000 1.289 101 T HN 0.214 nan 8.240 nan 0.000 0.514 102 L N 1.535 122.638 121.223 -0.199 0.000 2.376 102 L HA 0.783 5.125 4.340 0.003 0.000 0.275 102 L C -1.384 175.269 176.870 -0.362 0.000 0.987 102 L CA -0.690 53.930 54.840 -0.367 0.000 0.828 102 L CB 1.698 43.510 42.059 -0.412 0.000 1.249 102 L HN 0.705 nan 8.230 nan 0.000 0.409 103 V N 6.002 125.666 119.914 -0.416 0.000 2.384 103 V HA 0.458 4.580 4.120 0.003 0.000 0.287 103 V C -0.462 175.451 176.094 -0.300 0.000 1.020 103 V CA -0.305 61.843 62.300 -0.253 0.000 0.850 103 V CB 1.277 32.979 31.823 -0.202 0.000 0.987 103 V HN 0.537 nan 8.190 nan 0.000 0.436 104 F N 3.224 123.146 119.950 -0.047 0.000 2.408 104 F HA 0.415 4.944 4.527 0.003 0.000 0.344 104 F C 0.656 176.462 175.800 0.010 0.000 1.112 104 F CA -0.437 57.529 58.000 -0.056 0.000 1.096 104 F CB 1.191 40.090 39.000 -0.169 0.000 1.129 104 F HN 0.471 nan 8.300 nan 0.000 0.486 105 N N 3.887 122.701 118.700 0.189 0.000 2.415 105 N HA 0.113 4.855 4.740 0.003 0.000 0.246 105 N C 0.267 175.732 175.510 -0.076 0.000 1.078 105 N CA -0.163 52.881 53.050 -0.010 0.000 0.942 105 N CB 0.580 39.115 38.487 0.080 0.000 1.140 105 N HN 0.489 nan 8.380 nan 0.000 0.501 106 M N 1.995 121.479 119.600 -0.194 0.000 2.561 106 M HA 0.258 4.740 4.480 0.003 0.000 0.238 106 M C 0.960 177.211 176.300 -0.082 0.000 1.131 106 M CA 0.201 55.441 55.300 -0.101 0.000 1.046 106 M CB -1.459 31.106 32.600 -0.059 0.000 1.532 106 M HN 0.677 nan 8.290 nan 0.000 0.497 107 G N 1.693 110.391 108.800 -0.170 0.000 2.781 107 G HA2 -0.242 3.720 3.960 0.003 0.000 0.683 107 G HA3 -0.242 3.720 3.960 0.003 0.000 0.683 107 G C 0.207 175.039 174.900 -0.113 0.000 1.390 107 G CA -0.045 44.992 45.100 -0.106 0.000 0.850 107 G HN 0.592 nan 8.290 nan 0.000 0.557 108 N N -0.064 118.597 118.700 -0.066 0.000 2.721 108 N HA -0.267 4.475 4.740 0.003 0.000 0.249 108 N C 0.752 176.232 175.510 -0.051 0.000 1.072 108 N CA 1.028 54.052 53.050 -0.043 0.000 0.710 108 N CB -0.782 37.684 38.487 -0.033 0.000 0.993 108 N HN 1.373 nan 8.380 nan 0.000 0.547 109 N N -0.462 118.192 118.700 -0.076 0.000 2.725 109 N HA -0.221 4.521 4.740 0.003 0.000 0.249 109 N C -0.532 174.948 175.510 -0.050 0.000 1.103 109 N CA 1.673 54.713 53.050 -0.016 0.000 0.707 109 N CB -1.005 37.526 38.487 0.073 0.000 1.043 109 N HN 0.808 nan 8.380 nan 0.000 0.553 110 E N -0.206 119.833 120.200 -0.268 0.000 2.222 110 E HA 0.471 4.823 4.350 0.003 0.000 0.267 110 E C -1.232 175.115 176.600 -0.422 0.000 0.884 110 E CA -0.605 55.703 56.400 -0.154 0.000 0.764 110 E CB 0.994 30.660 29.700 -0.057 0.000 1.169 110 E HN 0.115 nan 8.360 nan 0.000 0.413 111 Y N 2.547 122.921 120.300 0.122 0.000 2.425 111 Y HA 0.408 4.960 4.550 0.003 0.000 0.344 111 Y C -0.715 175.302 175.900 0.194 0.000 0.969 111 Y CA -1.044 57.127 58.100 0.120 0.000 1.052 111 Y CB 1.741 40.225 38.460 0.040 0.000 1.215 111 Y HN 0.440 nan 8.280 nan 0.000 0.451 112 L N 5.060 126.447 121.223 0.273 0.000 2.305 112 L HA 0.607 4.949 4.340 0.003 0.000 0.284 112 L C -0.941 176.086 176.870 0.262 0.000 1.013 112 L CA -0.799 54.173 54.840 0.221 0.000 0.819 112 L CB 1.184 43.270 42.059 0.045 0.000 1.227 112 L HN 0.786 nan 8.230 nan 0.000 0.417 113 M N 5.861 125.630 119.600 0.281 0.000 2.149 113 M HA 0.501 4.982 4.480 0.003 0.000 0.342 113 M C -1.428 174.975 176.300 0.172 0.000 1.068 113 M CA -0.558 54.875 55.300 0.221 0.000 0.991 113 M CB 0.902 33.709 32.600 0.345 0.000 1.596 113 M HN 0.460 nan 8.290 nan 0.000 0.439 114 I N 5.967 126.608 120.570 0.119 0.000 2.321 114 I HA 0.367 4.539 4.170 0.003 0.000 0.291 114 I C 0.034 176.181 176.117 0.050 0.000 0.998 114 I CA -0.430 60.931 61.300 0.101 0.000 1.227 114 I CB 0.264 38.360 38.000 0.161 0.000 1.368 114 I HN 0.906 nan 8.210 nan 0.000 0.466 115 C N 3.337 122.665 119.300 0.047 0.000 3.161 115 C HA 0.588 5.050 4.460 0.003 0.000 0.330 115 C C -0.060 174.938 174.990 0.013 0.000 1.396 115 C CA -0.989 58.052 59.018 0.039 0.000 1.536 115 C CB 1.861 29.671 27.740 0.117 0.000 1.978 115 C HN 0.668 nan 8.230 nan 0.000 0.454 116 D N 1.551 121.963 120.400 0.020 0.000 2.372 116 D HA 0.152 4.794 4.640 0.003 0.000 0.243 116 D C 1.372 177.772 176.300 0.167 0.000 1.121 116 D CA 0.701 54.731 54.000 0.049 0.000 0.898 116 D CB 1.554 42.407 40.800 0.088 0.000 1.202 116 D HN 0.857 nan 8.370 nan 0.000 0.428 117 S N 1.346 117.121 115.700 0.124 0.000 2.399 117 S HA -0.226 4.246 4.470 0.003 0.000 0.231 117 S C 1.048 175.930 174.600 0.470 0.000 1.022 117 S CA 1.134 59.527 58.200 0.323 0.000 0.983 117 S CB -0.083 63.179 63.200 0.104 0.000 0.803 117 S HN 0.558 nan 8.310 nan 0.000 0.480 118 D N 1.087 121.673 120.400 0.309 0.000 2.336 118 D HA 0.375 5.017 4.640 0.003 0.000 0.229 118 D C 0.991 177.385 176.300 0.156 0.000 1.061 118 D CA 0.558 54.689 54.000 0.218 0.000 0.875 118 D CB 0.033 40.928 40.800 0.159 0.000 0.904 118 D HN 0.563 nan 8.370 nan 0.000 0.525 119 A N -0.496 122.411 122.820 0.146 0.000 2.606 119 A HA 0.228 4.550 4.320 0.003 0.000 0.230 119 A C 1.261 178.871 177.584 0.044 0.000 1.279 119 A CA -0.131 51.932 52.037 0.043 0.000 1.010 119 A CB -0.736 18.211 19.000 -0.089 0.000 1.271 119 A HN 0.199 nan 8.150 nan 0.000 0.584 120 F N 1.120 121.118 119.950 0.081 0.000 2.216 120 F HA -0.015 4.514 4.527 0.003 0.000 0.300 120 F C 1.510 177.401 175.800 0.151 0.000 1.085 120 F CA 1.893 59.958 58.000 0.108 0.000 1.326 120 F CB -0.520 38.535 39.000 0.091 0.000 1.027 120 F HN 0.231 nan 8.300 nan 0.000 0.497 121 E N 0.952 120.817 120.200 -0.560 0.000 2.072 121 E HA -0.194 4.157 4.350 0.003 0.000 0.191 121 E C 2.134 178.739 176.600 0.007 0.000 0.985 121 E CA 1.255 57.498 56.400 -0.263 0.000 0.801 121 E CB -0.229 29.229 29.700 -0.402 0.000 0.750 121 E HN 0.534 nan 8.360 nan 0.000 0.452 122 K N 1.144 121.522 120.400 -0.038 0.000 2.026 122 K HA -0.142 4.180 4.320 0.003 0.000 0.208 122 K C 2.128 178.743 176.600 0.026 0.000 1.048 122 K CA 0.947 57.235 56.287 0.002 0.000 0.929 122 K CB -0.045 32.427 32.500 -0.047 0.000 0.713 122 K HN 0.077 nan 8.250 nan 0.000 0.439 123 L N 0.103 121.329 121.223 0.005 0.000 2.046 123 L HA -0.204 4.137 4.340 0.003 0.000 0.208 123 L C 2.567 179.444 176.870 0.012 0.000 1.077 123 L CA 1.384 56.164 54.840 -0.100 0.000 0.747 123 L CB -0.619 41.464 42.059 0.041 0.000 0.896 123 L HN 0.295 nan 8.230 nan 0.000 0.432 124 Y N 0.788 121.174 120.300 0.143 0.000 2.181 124 Y HA -0.270 4.282 4.550 0.003 0.000 0.288 124 Y C 2.472 178.459 175.900 0.146 0.000 1.146 124 Y CA 1.259 59.483 58.100 0.206 0.000 1.164 124 Y CB -0.305 38.277 38.460 0.203 0.000 0.982 124 Y HN 0.104 nan 8.280 nan 0.000 0.515 125 A N 0.806 123.677 122.820 0.084 0.000 1.898 125 A HA -0.218 4.104 4.320 0.003 0.000 0.216 125 A C 2.336 180.015 177.584 0.158 0.000 1.181 125 A CA 1.376 53.449 52.037 0.059 0.000 0.620 125 A CB -1.729 17.395 19.000 0.207 0.000 0.819 125 A HN 0.855 nan 8.150 nan 0.000 0.442 126 W N 0.057 121.310 121.300 -0.078 0.000 2.311 126 W HA -0.293 4.369 4.660 0.004 0.000 0.326 126 W C 1.919 178.459 176.519 0.034 0.000 1.239 126 W CA 1.962 59.244 57.345 -0.105 0.000 1.258 126 W CB -0.548 28.678 29.460 -0.390 0.000 1.165 126 W HN 0.399 nan 8.180 nan 0.000 0.466 127 F N 0.815 120.810 119.950 0.076 0.000 2.134 127 F HA -0.244 4.284 4.527 0.003 0.000 0.299 127 F C 2.646 178.397 175.800 -0.081 0.000 1.097 127 F CA 1.635 59.675 58.000 0.066 0.000 1.264 127 F CB -1.055 38.146 39.000 0.334 0.000 1.001 127 F HN -0.192 nan 8.300 nan 0.000 0.479 128 T N -1.004 113.475 114.554 -0.124 0.000 2.746 128 T HA -0.213 4.139 4.350 0.003 0.000 0.267 128 T C 1.503 176.032 174.700 -0.285 0.000 1.039 128 T CA 1.361 63.246 62.100 -0.358 0.000 1.142 128 T CB -0.477 67.961 68.868 -0.718 0.000 0.866 128 T HN 0.172 nan 8.240 nan 0.000 0.444 129 Y N 0.930 121.168 120.300 -0.103 0.000 2.373 129 Y HA 0.182 4.734 4.550 0.003 0.000 0.293 129 Y C 2.065 177.910 175.900 -0.092 0.000 1.129 129 Y CA 0.020 58.076 58.100 -0.074 0.000 1.226 129 Y CB -0.495 37.947 38.460 -0.031 0.000 1.000 129 Y HN 0.160 nan 8.280 nan 0.000 0.549 130 L N -0.140 121.065 121.223 -0.031 0.000 2.056 130 L HA -0.226 4.116 4.340 0.003 0.000 0.207 130 L C 2.536 179.496 176.870 0.150 0.000 1.078 130 L CA 1.563 56.381 54.840 -0.038 0.000 0.749 130 L CB -0.434 41.518 42.059 -0.178 0.000 0.901 130 L HN 0.112 nan 8.230 nan 0.000 0.433 131 K N 0.535 121.016 120.400 0.134 0.000 2.026 131 K HA -0.193 4.129 4.320 0.003 0.000 0.208 131 K C 2.261 178.869 176.600 0.014 0.000 1.048 131 K CA 1.388 57.686 56.287 0.019 0.000 0.929 131 K CB -0.012 32.372 32.500 -0.192 0.000 0.713 131 K HN 0.177 nan 8.250 nan 0.000 0.439 132 R N -0.080 120.421 120.500 0.000 0.000 2.115 132 R HA -0.059 4.283 4.340 0.003 0.000 0.230 132 R C 2.291 178.632 176.300 0.068 0.000 1.111 132 R CA 1.721 57.833 56.100 0.019 0.000 0.976 132 R CB -0.297 30.018 30.300 0.025 0.000 0.870 132 R HN 0.290 nan 8.270 nan 0.000 0.445 133 T N 1.342 115.964 114.554 0.113 0.000 2.708 133 T HA -0.082 4.270 4.350 0.003 0.000 0.266 133 T C 1.880 176.701 174.700 0.201 0.000 1.037 133 T CA 1.153 63.342 62.100 0.147 0.000 1.146 133 T CB -0.114 68.838 68.868 0.141 0.000 0.865 133 T HN 0.142 nan 8.240 nan 0.000 0.435 134 I N 1.087 121.760 120.570 0.171 0.000 2.226 134 I HA -0.153 4.019 4.170 0.003 0.000 0.245 134 I C 2.433 178.647 176.117 0.161 0.000 1.100 134 I CA 1.377 62.792 61.300 0.192 0.000 1.374 134 I CB -0.436 37.651 38.000 0.144 0.000 1.057 134 I HN 0.300 nan 8.210 nan 0.000 0.413 135 E N 0.419 120.662 120.200 0.071 0.000 2.401 135 E HA -0.199 4.153 4.350 0.003 0.000 0.199 135 E C 1.933 178.498 176.600 -0.058 0.000 1.023 135 E CA 0.412 56.819 56.400 0.012 0.000 0.859 135 E CB -0.019 29.672 29.700 -0.014 0.000 0.780 135 E HN 0.478 nan 8.360 nan 0.000 0.523 136 Q N -0.879 118.841 119.800 -0.134 0.000 2.311 136 Q HA -0.054 4.288 4.340 0.003 0.000 0.203 136 Q C 1.043 176.639 176.000 -0.674 0.000 0.954 136 Q CA 0.974 56.516 55.803 -0.434 0.000 0.885 136 Q CB 0.219 28.575 28.738 -0.637 0.000 0.963 136 Q HN 0.381 nan 8.270 nan 0.000 0.471 137 F N -1.386 118.567 119.950 0.005 0.000 2.752 137 F HA 0.230 4.759 4.527 0.003 0.000 0.310 137 F C 0.855 176.655 175.800 -0.000 0.000 1.097 137 F CA 0.032 58.033 58.000 0.002 0.000 1.238 137 F CB 0.995 39.995 39.000 -0.000 0.000 1.061 137 F HN -0.256 nan 8.300 nan 0.000 0.591 138 T N -0.174 114.459 114.554 0.132 0.000 2.886 138 T HA 0.309 4.661 4.350 0.003 0.000 0.330 138 T C -1.332 173.393 174.700 0.043 0.000 1.488 138 T CA -0.862 61.286 62.100 0.080 0.000 1.054 138 T CB 1.256 70.175 68.868 0.086 0.000 1.348 138 T HN -0.133 nan 8.240 nan 0.000 0.489 139 K N 2.330 122.745 120.400 0.026 0.000 2.237 139 K HA 0.659 4.981 4.320 0.003 0.000 0.270 139 K C -0.588 176.021 176.600 0.015 0.000 1.015 139 K CA -0.469 55.825 56.287 0.012 0.000 0.949 139 K CB 0.715 33.218 32.500 0.006 0.000 0.976 139 K HN 0.397 nan 8.250 nan 0.000 0.472 140 L N 1.164 122.390 121.223 0.004 0.000 2.371 140 L HA 0.258 4.600 4.340 0.003 0.000 0.262 140 L C -0.743 176.122 176.870 -0.008 0.000 1.006 140 L CA -0.890 53.951 54.840 0.002 0.000 0.818 140 L CB 2.041 44.095 42.059 -0.008 0.000 1.354 140 L HN 0.577 nan 8.230 nan 0.000 0.415 141 D N 2.764 123.163 120.400 -0.001 0.000 2.505 141 D HA 0.492 5.134 4.640 0.003 0.000 0.242 141 D C -1.439 174.857 176.300 -0.008 0.000 1.136 141 D CA -0.087 53.912 54.000 -0.001 0.000 0.954 141 D CB 0.558 41.366 40.800 0.012 0.000 1.002 141 D HN 0.217 nan 8.370 nan 0.000 0.512 142 L N 2.299 123.500 121.223 -0.037 0.000 2.543 142 L HA 0.497 4.839 4.340 0.003 0.000 0.265 142 L C -1.722 175.094 176.870 -0.090 0.000 0.945 142 L CA -0.325 54.473 54.840 -0.069 0.000 0.869 142 L CB 1.940 43.910 42.059 -0.149 0.000 1.294 142 L HN -0.016 nan 8.230 nan 0.000 0.405 143 E N 5.818 125.978 120.200 -0.068 0.000 2.222 143 E HA 0.573 4.925 4.350 0.003 0.000 0.267 143 E C -1.080 175.448 176.600 -0.119 0.000 0.884 143 E CA -0.261 56.094 56.400 -0.075 0.000 0.764 143 E CB 2.740 32.418 29.700 -0.035 0.000 1.169 143 E HN 0.587 nan 8.360 nan 0.000 0.413 144 I N 1.831 122.308 120.570 -0.155 0.000 2.439 144 I HA 0.240 4.412 4.170 0.003 0.000 0.283 144 I C -0.073 176.025 176.117 -0.032 0.000 1.023 144 I CA -0.454 60.691 61.300 -0.258 0.000 1.100 144 I CB 1.682 39.477 38.000 -0.342 0.000 1.238 144 I HN 0.307 nan 8.210 nan 0.000 0.445 145 E N 6.010 126.177 120.200 -0.055 0.000 2.210 145 E HA 0.401 4.753 4.350 0.003 0.000 0.266 145 E C -1.515 175.067 176.600 -0.030 0.000 0.883 145 E CA -1.002 55.414 56.400 0.026 0.000 0.761 145 E CB 2.369 32.066 29.700 -0.006 0.000 1.156 145 E HN 0.415 nan 8.360 nan 0.000 0.412 146 L N 4.929 126.048 121.223 -0.174 0.000 2.313 146 L HA 0.265 4.607 4.340 0.003 0.000 0.282 146 L C -0.024 176.788 176.870 -0.097 0.000 1.092 146 L CA 0.358 55.032 54.840 -0.277 0.000 0.831 146 L CB 0.554 42.205 42.059 -0.681 0.000 1.159 146 L HN 0.510 nan 8.230 nan 0.000 0.442 147 K N 2.699 123.059 120.400 -0.067 0.000 2.447 147 K HA 0.183 4.504 4.320 0.003 0.000 0.205 147 K C 1.348 177.914 176.600 -0.056 0.000 1.059 147 K CA 0.243 56.524 56.287 -0.010 0.000 1.065 147 K CB 0.527 33.032 32.500 0.009 0.000 0.885 147 K HN 0.707 nan 8.250 nan 0.000 0.545 148 T N 0.891 115.305 114.554 -0.233 0.000 2.653 148 T HA -0.180 4.172 4.350 0.003 0.000 0.268 148 T C 1.405 175.929 174.700 -0.293 0.000 1.035 148 T CA 1.699 63.520 62.100 -0.464 0.000 1.154 148 T CB -0.284 67.901 68.868 -1.138 0.000 0.862 148 T HN 0.229 nan 8.240 nan 0.000 0.441 149 Y N 1.368 121.647 120.300 -0.035 0.000 2.544 149 Y HA 0.084 4.636 4.550 0.003 0.000 0.286 149 Y C 2.255 178.204 175.900 0.082 0.000 1.141 149 Y CA 0.050 58.118 58.100 -0.052 0.000 1.299 149 Y CB -0.160 37.998 38.460 -0.503 0.000 1.030 149 Y HN 0.301 nan 8.280 nan 0.000 0.543 150 D N -0.060 120.519 120.400 0.298 0.000 2.301 150 D HA 0.100 4.742 4.640 0.003 0.000 0.206 150 D C 0.323 176.836 176.300 0.355 0.000 0.979 150 D CA 0.713 54.926 54.000 0.355 0.000 0.874 150 D CB 0.671 41.621 40.800 0.251 0.000 0.968 150 D HN 0.254 nan 8.370 nan 0.000 0.510 151 I N 1.584 122.291 120.570 0.228 0.000 2.339 151 I HA 0.298 4.470 4.170 0.003 0.000 0.290 151 I C 0.026 176.082 176.117 -0.102 0.000 0.994 151 I CA -0.756 60.577 61.300 0.055 0.000 1.191 151 I CB 1.775 39.796 38.000 0.035 0.000 1.343 151 I HN -0.194 nan 8.210 nan 0.000 0.458 152 A N 8.054 130.596 122.820 -0.463 0.000 2.331 152 A HA 0.737 5.059 4.320 0.003 0.000 0.283 152 A C -0.422 176.813 177.584 -0.581 0.000 1.142 152 A CA -0.390 51.249 52.037 -0.664 0.000 0.812 152 A CB 0.939 19.396 19.000 -0.905 0.000 1.074 152 A HN 0.811 nan 8.150 nan 0.000 0.497 153 M N 2.880 122.162 119.600 -0.530 0.000 2.267 153 M HA 0.645 5.127 4.480 0.003 0.000 0.289 153 M C -2.159 173.983 176.300 -0.263 0.000 1.043 153 M CA -0.379 54.622 55.300 -0.498 0.000 0.928 153 M CB 1.147 33.550 32.600 -0.328 0.000 1.613 153 M HN 0.588 nan 8.290 nan 0.000 0.450 154 F N 2.597 122.486 119.950 -0.101 0.000 2.532 154 F HA 0.810 5.339 4.527 0.003 0.000 0.321 154 F C 0.066 175.817 175.800 -0.083 0.000 1.089 154 F CA -1.406 56.614 58.000 0.033 0.000 0.926 154 F CB 1.957 41.044 39.000 0.144 0.000 1.168 154 F HN 0.591 nan 8.300 nan 0.000 0.459 155 A N 2.165 125.103 122.820 0.195 0.000 2.304 155 A HA 0.765 5.087 4.320 0.003 0.000 0.314 155 A C -1.353 176.219 177.584 -0.020 0.000 1.187 155 A CA -0.658 51.388 52.037 0.015 0.000 0.810 155 A CB 0.884 19.902 19.000 0.030 0.000 1.183 155 A HN 0.528 nan 8.150 nan 0.000 0.487 156 V N 4.359 124.028 119.914 -0.407 0.000 2.334 156 V HA 0.424 4.546 4.120 0.003 0.000 0.281 156 V C -0.553 175.315 176.094 -0.377 0.000 1.016 156 V CA -0.454 61.533 62.300 -0.521 0.000 0.832 156 V CB 1.034 32.194 31.823 -1.105 0.000 0.999 156 V HN 0.919 nan 8.190 nan 0.000 0.439 157 Q N 2.816 122.565 119.800 -0.085 0.000 2.394 157 Q HA 0.849 5.191 4.340 0.003 0.000 0.273 157 Q C 0.083 176.088 176.000 0.009 0.000 1.089 157 Q CA -0.388 55.421 55.803 0.010 0.000 0.812 157 Q CB 2.958 31.783 28.738 0.145 0.000 1.353 157 Q HN 1.045 nan 8.270 nan 0.000 0.438 158 G N 1.603 110.406 108.800 0.005 0.000 2.339 158 G HA2 -0.015 3.947 3.960 0.003 0.000 0.381 158 G HA3 -0.015 3.947 3.960 0.003 0.000 0.381 158 G C -2.537 172.348 174.900 -0.026 0.000 1.400 158 G CA -0.699 44.391 45.100 -0.016 0.000 1.002 158 G HN 0.328 nan 8.290 nan 0.000 0.633 159 P HA -0.014 nan 4.420 nan 0.000 0.225 159 P C 0.934 178.193 177.300 -0.068 0.000 1.148 159 P CA 1.008 64.083 63.100 -0.042 0.000 0.779 159 P CB 0.223 31.900 31.700 -0.038 0.000 0.780 160 K N -0.940 119.398 120.400 -0.103 0.000 2.358 160 K HA 0.302 4.624 4.320 0.003 0.000 0.200 160 K C 1.831 178.261 176.600 -0.282 0.000 1.030 160 K CA 0.121 56.265 56.287 -0.238 0.000 1.097 160 K CB -0.129 32.214 32.500 -0.261 0.000 0.862 160 K HN -0.001 nan 8.250 nan 0.000 0.534 161 A N 1.752 124.508 122.820 -0.107 0.000 1.933 161 A HA -0.169 4.153 4.320 0.003 0.000 0.218 161 A C 2.244 179.891 177.584 0.106 0.000 1.175 161 A CA 1.247 53.297 52.037 0.022 0.000 0.628 161 A CB -0.288 18.742 19.000 0.051 0.000 0.814 161 A HN 0.131 nan 8.150 nan 0.000 0.444 162 R N 0.089 120.600 120.500 0.019 0.000 2.073 162 R HA -0.151 4.191 4.340 0.003 0.000 0.234 162 R C 1.178 177.438 176.300 -0.067 0.000 1.134 162 R CA 1.988 58.092 56.100 0.007 0.000 0.952 162 R CB -0.633 29.667 30.300 0.000 0.000 0.850 162 R HN 0.458 nan 8.270 nan 0.000 0.433 163 D N 0.916 121.210 120.400 -0.177 0.000 2.144 163 D HA -0.161 4.481 4.640 0.003 0.000 0.199 163 D C 1.869 178.052 176.300 -0.195 0.000 0.984 163 D CA 0.686 54.567 54.000 -0.199 0.000 0.834 163 D CB -0.205 40.409 40.800 -0.309 0.000 0.955 163 D HN 0.161 nan 8.370 nan 0.000 0.465 164 L N 1.035 122.066 121.223 -0.320 0.000 2.046 164 L HA -0.035 4.307 4.340 0.003 0.000 0.208 164 L C 2.085 178.953 176.870 -0.004 0.000 1.077 164 L CA 1.596 56.387 54.840 -0.081 0.000 0.747 164 L CB -0.799 41.236 42.059 -0.040 0.000 0.896 164 L HN -0.043 nan 8.230 nan 0.000 0.432 165 A N -0.845 121.973 122.820 -0.003 0.000 1.969 165 A HA -0.229 4.093 4.320 0.003 0.000 0.218 165 A C 2.431 179.979 177.584 -0.061 0.000 1.169 165 A CA 1.753 53.709 52.037 -0.135 0.000 0.635 165 A CB -0.530 18.226 19.000 -0.407 0.000 0.810 165 A HN 0.502 nan 8.150 nan 0.000 0.445 166 K N -0.368 120.004 120.400 -0.047 0.000 2.057 166 K HA -0.154 4.168 4.320 0.003 0.000 0.206 166 K C 1.187 177.768 176.600 -0.032 0.000 1.050 166 K CA 1.528 57.801 56.287 -0.024 0.000 0.935 166 K CB -0.113 32.381 32.500 -0.010 0.000 0.715 166 K HN 0.334 nan 8.250 nan 0.000 0.439 167 D N 0.687 121.071 120.400 -0.026 0.000 2.144 167 D HA -0.134 4.507 4.640 0.003 0.000 0.200 167 D C 1.898 178.115 176.300 -0.139 0.000 0.978 167 D CA 1.031 55.010 54.000 -0.034 0.000 0.833 167 D CB 0.010 40.833 40.800 0.038 0.000 0.961 167 D HN 0.232 nan 8.370 nan 0.000 0.470 168 L N -1.141 119.915 121.223 -0.279 0.000 2.095 168 L HA -0.019 4.323 4.340 0.003 0.000 0.204 168 L C 1.590 178.033 176.870 -0.711 0.000 1.080 168 L CA 0.810 55.286 54.840 -0.607 0.000 0.759 168 L CB -0.096 41.349 42.059 -1.024 0.000 0.914 168 L HN -0.046 nan 8.230 nan 0.000 0.439 169 F N -1.247 118.648 119.950 -0.091 0.000 2.724 169 F HA 0.383 4.912 4.527 0.003 0.000 0.306 169 F C 1.632 177.388 175.800 -0.074 0.000 1.100 169 F CA 0.193 58.138 58.000 -0.090 0.000 1.255 169 F CB -0.053 38.857 39.000 -0.151 0.000 1.072 169 F HN 0.043 nan 8.300 nan 0.000 0.589 170 G N 2.100 110.934 108.800 0.058 0.000 2.160 170 G HA2 -0.292 3.670 3.960 0.003 0.000 0.251 170 G HA3 -0.292 3.670 3.960 0.003 0.000 0.251 170 G C 0.170 175.086 174.900 0.026 0.000 1.008 170 G CA 0.474 45.591 45.100 0.030 0.000 0.724 170 G HN 0.524 nan 8.290 nan 0.000 0.514 171 I N -3.503 117.082 120.570 0.026 0.000 2.910 171 I HA 0.839 5.010 4.170 0.003 0.000 0.310 171 I C -1.023 175.072 176.117 -0.036 0.000 1.043 171 I CA -1.439 59.850 61.300 -0.018 0.000 1.053 171 I CB 2.331 40.294 38.000 -0.061 0.000 1.242 171 I HN -0.079 nan 8.210 nan 0.000 0.452 172 D N 3.976 124.352 120.400 -0.041 0.000 2.441 172 D HA 0.324 4.965 4.640 0.003 0.000 0.231 172 D C 0.970 177.242 176.300 -0.047 0.000 1.073 172 D CA -0.623 53.358 54.000 -0.033 0.000 0.850 172 D CB 1.354 42.147 40.800 -0.011 0.000 1.062 172 D HN 0.703 nan 8.370 nan 0.000 0.524 173 I N 1.031 121.566 120.570 -0.058 0.000 2.700 173 I HA -0.127 4.045 4.170 0.003 0.000 0.261 173 I C 0.847 176.960 176.117 -0.007 0.000 1.219 173 I CA 0.598 61.862 61.300 -0.060 0.000 1.463 173 I CB -0.144 37.829 38.000 -0.045 0.000 1.092 173 I HN 0.026 nan 8.210 nan 0.000 0.452 174 N N 1.758 120.470 118.700 0.020 0.000 2.512 174 N HA -0.095 4.647 4.740 0.003 0.000 0.183 174 N C 1.313 176.861 175.510 0.063 0.000 1.073 174 N CA 0.917 54.000 53.050 0.056 0.000 0.911 174 N CB -0.161 38.357 38.487 0.052 0.000 0.964 174 N HN 0.623 nan 8.380 nan 0.000 0.447 175 E N -0.677 119.543 120.200 0.032 0.000 2.479 175 E HA 0.130 4.482 4.350 0.003 0.000 0.193 175 E C 0.010 176.632 176.600 0.037 0.000 1.049 175 E CA 0.140 56.565 56.400 0.042 0.000 0.870 175 E CB 0.287 29.998 29.700 0.018 0.000 0.944 175 E HN 0.338 nan 8.360 nan 0.000 0.492 176 M N 1.034 120.631 119.600 -0.005 0.000 2.423 176 M HA 0.294 4.776 4.480 0.003 0.000 0.335 176 M C -0.506 175.822 176.300 0.046 0.000 1.177 176 M CA -1.024 54.217 55.300 -0.098 0.000 1.038 176 M CB 0.884 33.353 32.600 -0.218 0.000 1.641 176 M HN 0.013 nan 8.290 nan 0.000 0.455 177 W N 1.047 122.389 121.300 0.071 0.000 2.183 177 W HA 0.380 5.042 4.660 0.003 0.000 0.348 177 W C -0.626 175.969 176.519 0.126 0.000 1.257 177 W CA -1.217 56.199 57.345 0.118 0.000 1.324 177 W CB 0.237 29.765 29.460 0.113 0.000 1.144 177 W HN 0.574 nan 8.180 nan 0.000 0.622 178 W N 4.500 125.950 121.300 0.250 0.000 2.264 178 W HA 0.039 4.701 4.660 0.003 0.000 0.331 178 W C -0.227 176.366 176.519 0.124 0.000 1.364 178 W CA 0.385 57.721 57.345 -0.016 0.000 1.253 178 W CB -0.048 29.253 29.460 -0.265 0.000 1.215 178 W HN 0.623 nan 8.180 nan 0.000 0.561 179 F N 0.519 120.358 119.950 -0.185 0.000 2.544 179 F HA -0.271 4.258 4.527 0.003 0.000 0.389 179 F C 0.869 176.682 175.800 0.022 0.000 0.588 179 F CA 1.045 59.025 58.000 -0.033 0.000 1.461 179 F CB -1.950 37.118 39.000 0.112 0.000 1.995 179 F HN 0.437 nan 8.300 nan 0.000 0.282 180 Q N 0.932 120.636 119.800 -0.161 0.000 2.354 180 Q HA 0.651 4.993 4.340 0.003 0.000 0.244 180 Q C -0.012 175.810 176.000 -0.297 0.000 0.969 180 Q CA 0.460 55.936 55.803 -0.545 0.000 0.885 180 Q CB 1.569 29.424 28.738 -1.471 0.000 1.241 180 Q HN 0.388 nan 8.270 nan 0.000 0.461 181 A N 2.934 125.566 122.820 -0.312 0.000 2.532 181 A HA 0.875 5.197 4.320 0.003 0.000 0.290 181 A C -1.515 175.815 177.584 -0.423 0.000 1.143 181 A CA -0.888 50.921 52.037 -0.381 0.000 0.728 181 A CB 1.615 20.286 19.000 -0.549 0.000 1.317 181 A HN 0.918 nan 8.150 nan 0.000 0.414 182 R N -0.728 119.485 120.500 -0.478 0.000 2.663 182 R HA 0.464 4.806 4.340 0.003 0.000 0.267 182 R C -2.108 173.917 176.300 -0.457 0.000 1.038 182 R CA -0.714 55.145 56.100 -0.402 0.000 0.886 182 R CB 0.709 30.853 30.300 -0.261 0.000 1.249 182 R HN 0.608 nan 8.270 nan 0.000 0.463 183 W N 2.451 123.640 121.300 -0.185 0.000 2.311 183 W HA 0.432 5.095 4.660 0.004 0.000 0.310 183 W C 0.542 176.960 176.519 -0.167 0.000 1.274 183 W CA -0.111 57.134 57.345 -0.168 0.000 1.215 183 W CB 1.591 30.976 29.460 -0.126 0.000 1.227 183 W HN 0.515 nan 8.180 nan 0.000 0.523 184 V N -0.070 119.870 119.914 0.043 0.000 3.145 184 V HA 0.693 4.815 4.120 0.003 0.000 0.311 184 V C -0.922 175.224 176.094 0.087 0.000 1.238 184 V CA -1.256 61.024 62.300 -0.034 0.000 1.066 184 V CB 1.999 33.595 31.823 -0.378 0.000 1.144 184 V HN 0.528 nan 8.190 nan 0.000 0.465 185 E N -0.231 120.074 120.200 0.173 0.000 2.366 185 E HA 0.670 5.022 4.350 0.003 0.000 0.278 185 E C -2.393 174.387 176.600 0.300 0.000 0.923 185 E CA -0.778 55.745 56.400 0.203 0.000 0.761 185 E CB 2.683 32.456 29.700 0.122 0.000 1.231 185 E HN 0.804 nan 8.360 nan 0.000 0.443 186 L N 3.631 125.005 121.223 0.251 0.000 2.482 186 L HA 0.388 4.730 4.340 0.003 0.000 0.269 186 L C -1.351 175.609 176.870 0.149 0.000 0.967 186 L CA -0.105 54.847 54.840 0.187 0.000 0.851 186 L CB 1.525 43.711 42.059 0.211 0.000 1.242 186 L HN 0.620 nan 8.230 nan 0.000 0.404 187 D N 4.568 125.029 120.400 0.102 0.000 2.701 187 D HA -0.187 4.455 4.640 0.003 0.000 0.235 187 D C 1.151 177.465 176.300 0.023 0.000 1.155 187 D CA 1.709 55.753 54.000 0.074 0.000 0.649 187 D CB -1.058 39.836 40.800 0.157 0.000 1.050 187 D HN 1.295 nan 8.370 nan 0.000 0.425 188 G N -1.000 107.823 108.800 0.038 0.000 2.179 188 G HA2 -0.336 3.626 3.960 0.003 0.000 0.260 188 G HA3 -0.336 3.626 3.960 0.003 0.000 0.260 188 G C 0.382 175.301 174.900 0.032 0.000 0.977 188 G CA 0.263 45.375 45.100 0.019 0.000 0.641 188 G HN 0.551 nan 8.290 nan 0.000 0.533 189 I N 1.309 121.921 120.570 0.070 0.000 2.312 189 I HA 0.309 4.481 4.170 0.003 0.000 0.290 189 I C 0.648 176.835 176.117 0.116 0.000 1.008 189 I CA -0.688 60.666 61.300 0.090 0.000 1.226 189 I CB 1.483 39.560 38.000 0.128 0.000 1.371 189 I HN 0.082 nan 8.210 nan 0.000 0.468 190 K N 8.948 129.401 120.400 0.089 0.000 2.270 190 K HA 0.637 4.959 4.320 0.003 0.000 0.276 190 K C -0.666 176.035 176.600 0.168 0.000 1.023 190 K CA -0.273 56.081 56.287 0.112 0.000 0.955 190 K CB 0.854 33.377 32.500 0.037 0.000 0.975 190 K HN 0.765 nan 8.250 nan 0.000 0.471 191 M N 2.729 122.467 119.600 0.230 0.000 2.643 191 M HA 0.323 4.805 4.480 0.003 0.000 0.276 191 M C -2.012 174.355 176.300 0.112 0.000 1.200 191 M CA -1.206 54.211 55.300 0.196 0.000 0.863 191 M CB 1.203 33.856 32.600 0.089 0.000 1.711 191 M HN 0.480 nan 8.290 nan 0.000 0.492 192 L N 2.395 123.545 121.223 -0.123 0.000 2.357 192 L HA 0.782 5.124 4.340 0.003 0.000 0.273 192 L C -1.623 175.079 176.870 -0.281 0.000 1.080 192 L CA -0.381 54.097 54.840 -0.603 0.000 0.803 192 L CB 1.624 43.065 42.059 -1.029 0.000 1.174 192 L HN 0.815 nan 8.230 nan 0.000 0.443 193 L N 4.276 125.258 121.223 -0.403 0.000 2.409 193 L HA 0.713 5.055 4.340 0.003 0.000 0.272 193 L C -0.886 175.827 176.870 -0.262 0.000 0.980 193 L CA -0.097 54.572 54.840 -0.286 0.000 0.826 193 L CB 1.835 43.593 42.059 -0.501 0.000 1.268 193 L HN 0.840 nan 8.230 nan 0.000 0.407 194 S N 3.982 119.636 115.700 -0.076 0.000 2.566 194 S HA 0.585 5.057 4.470 0.003 0.000 0.298 194 S C -0.699 173.850 174.600 -0.085 0.000 1.083 194 S CA -0.943 57.208 58.200 -0.082 0.000 0.978 194 S CB 2.000 65.252 63.200 0.087 0.000 1.073 194 S HN 0.789 nan 8.310 nan 0.000 0.491 195 R N 1.579 121.946 120.500 -0.221 0.000 2.198 195 R HA 0.577 4.919 4.340 0.003 0.000 0.339 195 R C -0.715 175.069 176.300 -0.860 0.000 1.020 195 R CA 0.092 55.947 56.100 -0.407 0.000 0.864 195 R CB 0.182 30.255 30.300 -0.378 0.000 1.105 195 R HN 1.001 nan 8.270 nan 0.000 0.463 196 S N 1.748 116.969 115.700 -0.797 0.000 2.655 196 S HA 0.850 5.322 4.470 0.003 0.000 0.266 196 S C -0.640 173.872 174.600 -0.147 0.000 1.149 196 S CA -0.429 57.341 58.200 -0.716 0.000 0.818 196 S CB 1.746 64.920 63.200 -0.043 0.000 1.130 196 S HN 0.785 nan 8.310 nan 0.000 0.476 197 G N -0.767 108.196 108.800 0.271 0.000 2.338 197 G HA2 0.451 4.413 3.960 0.003 0.000 0.295 197 G HA3 0.451 4.413 3.960 0.003 0.000 0.295 197 G C -1.834 173.310 174.900 0.407 0.000 1.461 197 G CA -0.475 44.812 45.100 0.311 0.000 0.817 197 G HN 1.079 nan 8.290 nan 0.000 0.556 198 Y N 0.601 120.975 120.300 0.123 0.000 2.719 198 Y HA 0.344 4.896 4.550 0.004 0.000 0.251 198 Y C 1.948 178.012 175.900 0.274 0.000 1.159 198 Y CA 0.621 58.810 58.100 0.149 0.000 1.166 198 Y CB 0.565 39.042 38.460 0.028 0.000 1.219 198 Y HN 0.735 nan 8.280 nan 0.000 0.551 199 T N -5.154 109.547 114.554 0.246 0.000 2.959 199 T HA 0.390 4.742 4.350 0.003 0.000 0.254 199 T C 1.677 176.435 174.700 0.097 0.000 1.003 199 T CA 0.599 62.754 62.100 0.091 0.000 0.950 199 T CB 0.363 69.253 68.868 0.037 0.000 1.090 199 T HN 0.377 nan 8.240 nan 0.000 0.503 200 G N 1.134 110.066 108.800 0.220 0.000 2.213 200 G HA2 -0.183 3.779 3.960 0.003 0.000 0.236 200 G HA3 -0.183 3.779 3.960 0.003 0.000 0.236 200 G C -0.053 174.858 174.900 0.018 0.000 0.991 200 G CA 0.058 45.241 45.100 0.138 0.000 0.629 200 G HN 0.586 nan 8.290 nan 0.000 0.517 201 E N 0.401 120.613 120.200 0.020 0.000 2.292 201 E HA 0.450 4.802 4.350 0.003 0.000 0.258 201 E C 0.332 176.972 176.600 0.068 0.000 1.115 201 E CA -0.927 55.463 56.400 -0.018 0.000 0.929 201 E CB 0.556 30.248 29.700 -0.014 0.000 1.161 201 E HN 0.209 nan 8.360 nan 0.000 0.453 202 N N -0.617 118.112 118.700 0.049 0.000 2.399 202 N HA 0.407 5.149 4.740 0.003 0.000 0.250 202 N C -0.270 175.353 175.510 0.189 0.000 1.272 202 N CA 0.599 53.758 53.050 0.182 0.000 0.928 202 N CB 0.809 39.347 38.487 0.085 0.000 1.158 202 N HN 0.560 nan 8.380 nan 0.000 0.463 203 G N -0.574 108.348 108.800 0.203 0.000 2.315 203 G HA2 0.427 4.389 3.960 0.003 0.000 0.294 203 G HA3 0.427 4.389 3.960 0.003 0.000 0.294 203 G C -1.853 173.092 174.900 0.075 0.000 1.300 203 G CA -0.496 44.658 45.100 0.090 0.000 0.843 203 G HN 0.643 nan 8.290 nan 0.000 0.527 204 F N -1.640 118.274 119.950 -0.060 0.000 2.685 204 F HA 0.918 5.447 4.527 0.004 0.000 0.315 204 F C -0.874 174.876 175.800 -0.084 0.000 1.126 204 F CA -1.239 56.691 58.000 -0.117 0.000 0.950 204 F CB 1.720 40.656 39.000 -0.107 0.000 1.360 204 F HN 0.557 nan 8.300 nan 0.000 0.469 205 E N 1.246 121.484 120.200 0.064 0.000 2.314 205 E HA 0.599 4.951 4.350 0.003 0.000 0.272 205 E C -1.509 174.983 176.600 -0.180 0.000 0.884 205 E CA -1.332 54.981 56.400 -0.146 0.000 0.753 205 E CB 3.241 32.782 29.700 -0.264 0.000 1.213 205 E HN 0.703 nan 8.360 nan 0.000 0.432 206 V N -0.368 119.388 119.914 -0.264 0.000 2.715 206 V HA 0.599 4.720 4.120 0.003 0.000 0.310 206 V C -1.245 174.520 176.094 -0.547 0.000 1.054 206 V CA -0.749 61.408 62.300 -0.238 0.000 0.928 206 V CB 0.766 32.612 31.823 0.039 0.000 1.007 206 V HN 0.605 nan 8.190 nan 0.000 0.437 207 Y N 3.904 124.074 120.300 -0.216 0.000 2.338 207 Y HA 0.752 5.304 4.550 0.003 0.000 0.328 207 Y C -0.120 175.674 175.900 -0.176 0.000 0.965 207 Y CA -0.751 57.209 58.100 -0.233 0.000 1.208 207 Y CB 1.706 40.014 38.460 -0.253 0.000 1.132 207 Y HN 0.555 nan 8.280 nan 0.000 0.469 208 I N 3.344 123.847 120.570 -0.112 0.000 2.406 208 I HA 0.284 4.456 4.170 0.003 0.000 0.290 208 I C -0.353 175.729 176.117 -0.059 0.000 0.999 208 I CA -0.833 60.422 61.300 -0.074 0.000 1.124 208 I CB 1.586 39.496 38.000 -0.151 0.000 1.289 208 I HN 0.524 nan 8.210 nan 0.000 0.441 209 E N 5.072 125.290 120.200 0.031 0.000 2.194 209 E HA 0.306 4.658 4.350 0.003 0.000 0.284 209 E C -1.172 175.468 176.600 0.068 0.000 1.035 209 E CA -0.092 56.345 56.400 0.060 0.000 0.836 209 E CB 1.504 31.249 29.700 0.076 0.000 1.070 209 E HN 0.438 nan 8.360 nan 0.000 0.401 210 D N 0.651 121.126 120.400 0.124 0.000 2.622 210 D HA 0.332 4.974 4.640 0.003 0.000 0.255 210 D C -1.394 175.085 176.300 0.298 0.000 1.246 210 D CA -0.547 53.553 54.000 0.167 0.000 0.795 210 D CB 1.464 42.337 40.800 0.122 0.000 1.369 210 D HN 0.385 nan 8.370 nan 0.000 0.425 211 A N 1.860 124.809 122.820 0.216 0.000 2.477 211 A HA 0.365 4.687 4.320 0.003 0.000 0.246 211 A C 0.047 177.758 177.584 0.212 0.000 1.078 211 A CA -0.062 52.078 52.037 0.172 0.000 0.770 211 A CB 0.053 19.107 19.000 0.091 0.000 1.011 211 A HN 0.406 nan 8.150 nan 0.000 0.494 212 N N 2.977 121.716 118.700 0.065 0.000 2.476 212 N HA 0.320 5.062 4.740 0.003 0.000 0.257 212 N C -1.947 173.560 175.510 -0.004 0.000 0.970 212 N CA -2.305 50.677 53.050 -0.114 0.000 0.938 212 N CB 1.844 40.113 38.487 -0.363 0.000 1.144 212 N HN 0.270 nan 8.380 nan 0.000 0.500 213 P HA -0.093 nan 4.420 nan 0.000 0.225 213 P C 0.052 177.154 177.300 -0.330 0.000 1.148 213 P CA 1.125 64.105 63.100 -0.199 0.000 0.779 213 P CB 0.113 31.640 31.700 -0.288 0.000 0.780 214 Y N -1.846 118.475 120.300 0.034 0.000 2.658 214 Y HA 0.194 4.746 4.550 0.004 0.000 0.276 214 Y C 1.309 177.181 175.900 -0.046 0.000 1.167 214 Y CA -0.921 57.173 58.100 -0.010 0.000 1.230 214 Y CB -1.015 37.434 38.460 -0.020 0.000 1.144 214 Y HN 0.045 nan 8.280 nan 0.000 0.529 215 H N 2.202 121.256 119.070 -0.026 0.000 3.001 215 H HA 0.001 4.559 4.556 0.003 0.000 0.334 215 H C -1.761 173.451 175.328 -0.194 0.000 1.034 215 H CA -1.286 54.697 56.048 -0.108 0.000 1.420 215 H CB 1.566 31.282 29.762 -0.077 0.000 1.405 215 H HN 0.106 nan 8.280 nan 0.000 0.593 216 P HA -0.127 nan 4.420 nan 0.000 0.218 216 P C 0.101 177.410 177.300 0.015 0.000 1.148 216 P CA 1.202 64.155 63.100 -0.244 0.000 0.822 216 P CB 0.207 31.570 31.700 -0.561 0.000 0.784 217 D N -0.312 120.272 120.400 0.307 0.000 2.365 217 D HA -0.029 4.613 4.640 0.003 0.000 0.237 217 D C 1.093 177.371 176.300 -0.036 0.000 1.190 217 D CA -0.036 54.003 54.000 0.065 0.000 0.867 217 D CB 0.353 41.121 40.800 -0.054 0.000 1.050 217 D HN 0.126 nan 8.370 nan 0.000 0.491 218 E N 2.185 122.364 120.200 -0.034 0.000 2.130 218 E HA -0.246 4.106 4.350 0.003 0.000 0.196 218 E C 1.352 177.908 176.600 -0.075 0.000 0.998 218 E CA 1.421 57.794 56.400 -0.046 0.000 0.806 218 E CB 0.206 29.884 29.700 -0.036 0.000 0.738 218 E HN 0.465 nan 8.360 nan 0.000 0.459 219 S N -0.352 115.295 115.700 -0.088 0.000 2.507 219 S HA -0.047 4.425 4.470 0.003 0.000 0.235 219 S C 1.447 175.968 174.600 -0.131 0.000 0.988 219 S CA 0.631 58.776 58.200 -0.092 0.000 0.944 219 S CB 0.018 63.173 63.200 -0.075 0.000 0.762 219 S HN 0.204 nan 8.310 nan 0.000 0.526 220 K N 0.393 120.659 120.400 -0.223 0.000 2.358 220 K HA 0.246 4.567 4.320 0.003 0.000 0.200 220 K C 0.212 176.695 176.600 -0.196 0.000 1.030 220 K CA -0.270 55.842 56.287 -0.292 0.000 1.097 220 K CB 0.410 32.523 32.500 -0.646 0.000 0.862 220 K HN 0.310 nan 8.250 nan 0.000 0.534 221 R N 0.707 121.134 120.500 -0.122 0.000 2.594 221 R HA 0.319 4.661 4.340 0.003 0.000 0.272 221 R C 0.352 176.626 176.300 -0.043 0.000 1.074 221 R CA 0.076 56.142 56.100 -0.058 0.000 1.105 221 R CB 0.948 31.212 30.300 -0.060 0.000 1.008 221 R HN 0.149 nan 8.270 nan 0.000 0.472 222 G N 0.443 109.229 108.800 -0.023 0.000 2.451 222 G HA2 0.058 4.020 3.960 0.003 0.000 0.292 222 G HA3 0.058 4.020 3.960 0.003 0.000 0.292 222 G C -1.650 173.259 174.900 0.016 0.000 1.427 222 G CA -0.838 44.259 45.100 -0.005 0.000 0.792 222 G HN 0.544 nan 8.290 nan 0.000 0.498 223 E N 0.949 121.166 120.200 0.029 0.000 2.376 223 E HA 0.231 4.583 4.350 0.003 0.000 0.266 223 E C -1.652 175.006 176.600 0.097 0.000 1.009 223 E CA -1.522 54.910 56.400 0.053 0.000 0.902 223 E CB 1.012 30.741 29.700 0.050 0.000 0.972 223 E HN 0.149 nan 8.360 nan 0.000 0.439 224 P HA 0.011 nan 4.420 nan 0.000 0.220 224 P C 0.319 177.718 177.300 0.165 0.000 1.778 224 P CA 0.015 63.232 63.100 0.195 0.000 0.912 224 P CB 0.438 32.293 31.700 0.259 0.000 1.861 225 E N 2.165 122.444 120.200 0.130 0.000 2.070 225 E HA -0.208 4.144 4.350 0.003 0.000 0.197 225 E C 1.228 177.917 176.600 0.148 0.000 1.004 225 E CA 1.664 58.136 56.400 0.121 0.000 0.805 225 E CB 0.093 29.841 29.700 0.080 0.000 0.744 225 E HN 0.352 nan 8.360 nan 0.000 0.451 226 K N -0.071 120.409 120.400 0.134 0.000 2.031 226 K HA -0.023 4.299 4.320 0.003 0.000 0.205 226 K C 2.307 179.030 176.600 0.205 0.000 1.049 226 K CA 1.026 57.403 56.287 0.150 0.000 0.939 226 K CB -0.215 32.347 32.500 0.104 0.000 0.717 226 K HN 0.096 nan 8.250 nan 0.000 0.438 227 A N 1.655 124.580 122.820 0.175 0.000 1.883 227 A HA -0.177 4.145 4.320 0.003 0.000 0.217 227 A C 2.147 179.939 177.584 0.347 0.000 1.186 227 A CA 1.331 53.503 52.037 0.225 0.000 0.624 227 A CB -0.596 18.475 19.000 0.118 0.000 0.822 227 A HN 0.234 nan 8.150 nan 0.000 0.444 228 L N -0.986 120.373 121.223 0.227 0.000 2.093 228 L HA -0.127 4.215 4.340 0.003 0.000 0.208 228 L C 2.302 179.269 176.870 0.160 0.000 1.085 228 L CA 2.737 57.661 54.840 0.140 0.000 0.755 228 L CB -0.823 41.305 42.059 0.115 0.000 0.904 228 L HN 0.630 nan 8.230 nan 0.000 0.435 229 H N -1.475 117.666 119.070 0.119 0.000 2.321 229 H HA -0.134 4.424 4.556 0.004 0.000 0.300 229 H C 2.080 177.467 175.328 0.099 0.000 1.087 229 H CA 2.286 58.388 56.048 0.091 0.000 1.319 229 H CB -0.201 29.610 29.762 0.081 0.000 1.379 229 H HN 0.170 nan 8.280 nan 0.000 0.501 230 V N 0.431 120.473 119.914 0.213 0.000 2.343 230 V HA -0.267 3.855 4.120 0.003 0.000 0.247 230 V C 2.402 178.555 176.094 0.098 0.000 1.051 230 V CA 1.861 64.281 62.300 0.201 0.000 1.036 230 V CB -0.792 31.263 31.823 0.388 0.000 0.654 230 V HN 0.651 nan 8.190 nan 0.000 0.451 231 W N 1.402 122.624 121.300 -0.129 0.000 2.333 231 W HA -0.200 4.462 4.660 0.003 0.000 0.316 231 W C 2.321 178.535 176.519 -0.508 0.000 1.215 231 W CA 2.242 59.252 57.345 -0.558 0.000 1.278 231 W CB -0.182 28.780 29.460 -0.830 0.000 1.154 231 W HN 0.369 nan 8.180 nan 0.000 0.486 232 E N -0.220 119.830 120.200 -0.249 0.000 2.106 232 E HA -0.211 4.141 4.350 0.003 0.000 0.192 232 E C 2.209 178.615 176.600 -0.323 0.000 0.984 232 E CA 0.805 57.026 56.400 -0.299 0.000 0.806 232 E CB -0.271 29.345 29.700 -0.140 0.000 0.750 232 E HN 0.096 nan 8.360 nan 0.000 0.458 233 R N 0.605 120.900 120.500 -0.343 0.000 2.092 233 R HA -0.057 4.285 4.340 0.003 0.000 0.231 233 R C 2.291 178.439 176.300 -0.254 0.000 1.119 233 R CA 0.833 56.749 56.100 -0.306 0.000 0.970 233 R CB -0.465 29.636 30.300 -0.331 0.000 0.864 233 R HN 0.291 nan 8.270 nan 0.000 0.440 234 I N 0.710 121.112 120.570 -0.279 0.000 2.315 234 I HA -0.248 3.924 4.170 0.003 0.000 0.248 234 I C 2.239 178.164 176.117 -0.319 0.000 1.117 234 I CA 1.008 62.153 61.300 -0.259 0.000 1.404 234 I CB -0.232 37.609 38.000 -0.266 0.000 1.071 234 I HN 0.063 nan 8.210 nan 0.000 0.419 235 L N 0.277 121.223 121.223 -0.461 0.000 2.141 235 L HA -0.185 4.157 4.340 0.003 0.000 0.209 235 L C 2.445 179.167 176.870 -0.246 0.000 1.094 235 L CA 1.303 55.894 54.840 -0.414 0.000 0.763 235 L CB -0.431 41.319 42.059 -0.516 0.000 0.908 235 L HN 0.263 nan 8.230 nan 0.000 0.437 236 E N -0.289 119.780 120.200 -0.217 0.000 2.015 236 E HA -0.192 4.160 4.350 0.003 0.000 0.191 236 E C 2.078 178.601 176.600 -0.128 0.000 0.991 236 E CA 0.908 57.218 56.400 -0.151 0.000 0.802 236 E CB 0.052 29.667 29.700 -0.142 0.000 0.759 236 E HN 0.322 nan 8.360 nan 0.000 0.447 237 E N -0.040 120.085 120.200 -0.124 0.000 2.268 237 E HA -0.095 4.257 4.350 0.003 0.000 0.195 237 E C 1.952 178.539 176.600 -0.022 0.000 0.995 237 E CA 0.846 57.197 56.400 -0.081 0.000 0.836 237 E CB -0.197 29.458 29.700 -0.074 0.000 0.763 237 E HN 0.320 nan 8.360 nan 0.000 0.491 238 G N 0.822 109.603 108.800 -0.031 0.000 2.712 238 G HA2 -0.173 3.789 3.960 0.003 0.000 0.212 238 G HA3 -0.173 3.789 3.960 0.003 0.000 0.212 238 G C 1.510 176.406 174.900 -0.007 0.000 1.142 238 G CA 0.103 45.240 45.100 0.062 0.000 0.789 238 G HN 0.179 nan 8.290 nan 0.000 0.535 239 K N 1.472 121.818 120.400 -0.091 0.000 2.063 239 K HA -0.161 4.161 4.320 0.003 0.000 0.208 239 K C 2.503 179.020 176.600 -0.137 0.000 1.048 239 K CA 1.632 57.857 56.287 -0.103 0.000 0.928 239 K CB -0.129 32.309 32.500 -0.104 0.000 0.713 239 K HN 0.436 nan 8.250 nan 0.000 0.442 240 K N -0.869 119.381 120.400 -0.251 0.000 2.360 240 K HA -0.168 4.154 4.320 0.003 0.000 0.201 240 K C 0.771 177.119 176.600 -0.420 0.000 1.046 240 K CA 1.384 57.444 56.287 -0.379 0.000 0.945 240 K CB -0.118 32.053 32.500 -0.550 0.000 0.750 240 K HN 0.205 nan 8.250 nan 0.000 0.464 241 Y N 0.476 120.745 120.300 -0.052 0.000 2.458 241 Y HA 0.296 4.848 4.550 0.003 0.000 0.256 241 Y C 1.159 177.030 175.900 -0.049 0.000 1.159 241 Y CA -0.172 57.902 58.100 -0.044 0.000 1.261 241 Y CB 0.843 39.278 38.460 -0.042 0.000 1.119 241 Y HN 0.309 nan 8.280 nan 0.000 0.524 242 G N 1.409 110.232 108.800 0.039 0.000 2.182 242 G HA2 -0.313 3.648 3.960 0.003 0.000 0.248 242 G HA3 -0.313 3.648 3.960 0.003 0.000 0.248 242 G C 0.216 175.111 174.900 -0.008 0.000 1.042 242 G CA 0.127 45.231 45.100 0.007 0.000 0.775 242 G HN 0.431 nan 8.290 nan 0.000 0.501 243 I N -0.369 120.189 120.570 -0.021 0.000 2.892 243 I HA 0.407 4.579 4.170 0.003 0.000 0.287 243 I C 0.033 176.075 176.117 -0.125 0.000 1.205 243 I CA 0.176 61.426 61.300 -0.083 0.000 1.409 243 I CB 0.353 38.281 38.000 -0.120 0.000 1.367 243 I HN -0.010 nan 8.210 nan 0.000 0.597 244 K N 7.364 127.662 120.400 -0.170 0.000 2.464 244 K HA 0.490 4.811 4.320 0.003 0.000 0.253 244 K C -2.617 173.816 176.600 -0.279 0.000 0.933 244 K CA -1.688 54.495 56.287 -0.173 0.000 0.801 244 K CB 1.915 34.356 32.500 -0.099 0.000 1.271 244 K HN 0.316 nan 8.250 nan 0.000 0.430 245 P HA 0.250 nan 4.420 nan 0.000 0.280 245 P C -0.590 176.563 177.300 -0.246 0.000 1.244 245 P CA -0.382 62.458 63.100 -0.434 0.000 0.784 245 P CB 0.532 31.878 31.700 -0.589 0.000 0.913 246 C N 3.140 122.285 119.300 -0.258 0.000 2.379 246 C HA 0.707 5.169 4.460 0.003 0.000 0.323 246 C C 1.210 176.301 174.990 0.168 0.000 1.262 246 C CA -0.194 58.692 59.018 -0.220 0.000 1.581 246 C CB 1.269 28.337 27.740 -1.120 0.000 2.221 246 C HN 0.708 nan 8.230 nan 0.000 0.497 247 G N 1.307 110.314 108.800 0.345 0.000 2.543 247 G HA2 0.469 4.431 3.960 0.003 0.000 0.290 247 G HA3 0.469 4.431 3.960 0.003 0.000 0.290 247 G C 0.730 175.795 174.900 0.274 0.000 1.310 247 G CA -0.616 44.628 45.100 0.240 0.000 1.025 247 G HN 0.778 nan 8.290 nan 0.000 0.502 248 L N 0.394 121.675 121.223 0.096 0.000 2.275 248 L HA 0.003 4.345 4.340 0.003 0.000 0.215 248 L C 2.961 179.927 176.870 0.160 0.000 1.119 248 L CA 0.942 55.804 54.840 0.036 0.000 0.790 248 L CB -0.519 41.366 42.059 -0.290 0.000 0.919 248 L HN 0.698 nan 8.230 nan 0.000 0.443 249 G N 0.098 109.032 108.800 0.223 0.000 2.433 249 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 249 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 249 G C 1.761 176.803 174.900 0.236 0.000 1.186 249 G CA 0.787 46.036 45.100 0.248 0.000 0.779 249 G HN 0.449 nan 8.290 nan 0.000 0.543 250 A N 0.407 123.401 122.820 0.290 0.000 2.014 250 A HA 0.078 4.400 4.320 0.003 0.000 0.218 250 A C 2.284 180.099 177.584 0.385 0.000 1.163 250 A CA 1.678 53.919 52.037 0.340 0.000 0.652 250 A CB -0.395 18.805 19.000 0.333 0.000 0.808 250 A HN 0.378 nan 8.150 nan 0.000 0.449 251 R N -0.263 120.491 120.500 0.422 0.000 2.091 251 R HA -0.205 4.137 4.340 0.003 0.000 0.238 251 R C 1.727 178.121 176.300 0.156 0.000 1.136 251 R CA 2.024 58.241 56.100 0.195 0.000 0.959 251 R CB -0.331 30.043 30.300 0.122 0.000 0.856 251 R HN 0.477 nan 8.270 nan 0.000 0.437 252 D N -0.912 119.605 120.400 0.194 0.000 2.123 252 D HA -0.102 4.540 4.640 0.003 0.000 0.200 252 D C 1.784 178.146 176.300 0.103 0.000 0.976 252 D CA 1.863 55.963 54.000 0.166 0.000 0.831 252 D CB 0.042 40.959 40.800 0.194 0.000 0.974 252 D HN 0.409 nan 8.370 nan 0.000 0.469 253 T N -1.431 113.206 114.554 0.138 0.000 2.821 253 T HA -0.100 4.252 4.350 0.003 0.000 0.267 253 T C 2.264 177.089 174.700 0.208 0.000 1.046 253 T CA 0.750 62.922 62.100 0.120 0.000 1.139 253 T CB -0.573 68.357 68.868 0.103 0.000 0.871 253 T HN 0.130 nan 8.240 nan 0.000 0.454 254 L N 1.268 122.609 121.223 0.197 0.000 2.027 254 L HA -0.002 4.340 4.340 0.003 0.000 0.206 254 L C 3.083 179.916 176.870 -0.062 0.000 1.074 254 L CA 1.648 56.505 54.840 0.027 0.000 0.745 254 L CB -0.445 41.570 42.059 -0.074 0.000 0.898 254 L HN 0.333 nan 8.230 nan 0.000 0.433 255 R N 0.490 120.896 120.500 -0.156 0.000 2.115 255 R HA -0.119 4.223 4.340 0.003 0.000 0.230 255 R C 1.972 178.147 176.300 -0.208 0.000 1.111 255 R CA 1.444 57.340 56.100 -0.340 0.000 0.976 255 R CB -1.070 28.755 30.300 -0.791 0.000 0.870 255 R HN 0.234 nan 8.270 nan 0.000 0.445 256 L N 0.553 121.722 121.223 -0.090 0.000 2.056 256 L HA -0.062 4.280 4.340 0.003 0.000 0.207 256 L C 2.521 179.359 176.870 -0.052 0.000 1.078 256 L CA 1.681 56.484 54.840 -0.062 0.000 0.749 256 L CB -0.395 41.596 42.059 -0.113 0.000 0.901 256 L HN 0.372 nan 8.230 nan 0.000 0.433 257 E N -0.193 119.979 120.200 -0.047 0.000 2.110 257 E HA -0.227 4.124 4.350 0.003 0.000 0.193 257 E C 2.171 178.814 176.600 0.071 0.000 0.988 257 E CA 1.120 57.562 56.400 0.070 0.000 0.804 257 E CB -0.057 29.770 29.700 0.211 0.000 0.745 257 E HN 0.498 nan 8.360 nan 0.000 0.458 258 A N -0.192 122.556 122.820 -0.120 0.000 2.014 258 A HA 0.074 4.396 4.320 0.003 0.000 0.218 258 A C 1.889 179.140 177.584 -0.555 0.000 1.163 258 A CA 1.350 53.119 52.037 -0.447 0.000 0.652 258 A CB -0.227 18.250 19.000 -0.871 0.000 0.808 258 A HN 0.398 nan 8.150 nan 0.000 0.449 259 G N -3.104 105.528 108.800 -0.279 0.000 2.179 259 G HA2 -0.220 3.742 3.960 0.003 0.000 0.220 259 G HA3 -0.220 3.742 3.960 0.003 0.000 0.220 259 G C -0.042 174.969 174.900 0.185 0.000 0.990 259 G CA 0.053 45.156 45.100 0.004 0.000 0.646 259 G HN 0.359 nan 8.290 nan 0.000 0.517 260 Y N 2.356 122.722 120.300 0.110 0.000 2.578 260 Y HA 0.432 4.985 4.550 0.004 0.000 0.339 260 Y C 1.699 177.711 175.900 0.188 0.000 1.231 260 Y CA -0.119 58.059 58.100 0.130 0.000 1.461 260 Y CB 0.067 38.545 38.460 0.029 0.000 1.323 260 Y HN 0.304 nan 8.280 nan 0.000 0.590 261 T N 0.737 115.547 114.554 0.426 0.000 2.849 261 T HA 0.511 4.863 4.350 0.003 0.000 0.284 261 T C -0.775 174.150 174.700 0.374 0.000 1.004 261 T CA -0.807 61.483 62.100 0.316 0.000 1.021 261 T CB 1.237 70.269 68.868 0.274 0.000 1.013 261 T HN 0.450 nan 8.240 nan 0.000 0.527 262 L N 1.730 123.121 121.223 0.280 0.000 2.406 262 L HA 0.480 4.822 4.340 0.003 0.000 0.272 262 L C -1.076 175.917 176.870 0.205 0.000 0.980 262 L CA -1.229 53.791 54.840 0.301 0.000 0.831 262 L CB 1.428 43.654 42.059 0.279 0.000 1.253 262 L HN 0.793 nan 8.230 nan 0.000 0.406 263 Y N 5.392 125.762 120.300 0.117 0.000 2.526 263 Y HA 0.439 4.991 4.550 0.004 0.000 0.330 263 Y C 1.330 177.250 175.900 0.035 0.000 1.156 263 Y CA 1.559 59.693 58.100 0.056 0.000 1.419 263 Y CB 0.981 39.467 38.460 0.042 0.000 1.250 263 Y HN 0.920 nan 8.280 nan 0.000 0.540 264 G N 3.568 111.962 108.800 -0.677 0.000 2.259 264 G HA2 -0.324 3.638 3.960 0.003 0.000 0.217 264 G HA3 -0.324 3.638 3.960 0.003 0.000 0.217 264 G C 0.717 175.461 174.900 -0.261 0.000 1.001 264 G CA 0.524 45.367 45.100 -0.428 0.000 0.627 264 G HN 0.605 nan 8.290 nan 0.000 0.501 265 N N 0.235 118.827 118.700 -0.180 0.000 2.638 265 N HA 0.281 5.023 4.740 0.003 0.000 0.220 265 N C 1.741 177.166 175.510 -0.140 0.000 1.031 265 N CA 1.318 54.301 53.050 -0.111 0.000 1.062 265 N CB -0.170 38.301 38.487 -0.025 0.000 1.406 265 N HN 0.234 nan 8.380 nan 0.000 0.495 266 E N -0.121 120.019 120.200 -0.100 0.000 2.086 266 E HA 0.077 4.429 4.350 0.003 0.000 0.190 266 E C 0.113 176.588 176.600 -0.208 0.000 0.975 266 E CA 0.788 57.113 56.400 -0.125 0.000 0.813 266 E CB -0.117 29.575 29.700 -0.013 0.000 0.768 266 E HN 0.455 nan 8.360 nan 0.000 0.457 267 T N -0.366 114.093 114.554 -0.157 0.000 2.895 267 T HA 0.697 5.049 4.350 0.003 0.000 0.283 267 T C -0.303 174.119 174.700 -0.462 0.000 1.014 267 T CA -0.988 61.021 62.100 -0.152 0.000 1.037 267 T CB 2.014 70.958 68.868 0.126 0.000 1.006 267 T HN 0.130 nan 8.240 nan 0.000 0.468 268 K N 0.435 120.639 120.400 -0.326 0.000 2.999 268 K HA 0.356 4.678 4.320 0.003 0.000 0.295 268 K C -1.978 174.564 176.600 -0.097 0.000 1.082 268 K CA -1.118 54.915 56.287 -0.424 0.000 0.816 268 K CB 1.035 33.291 32.500 -0.406 0.000 1.492 268 K HN 0.812 nan 8.250 nan 0.000 0.362 269 E N 1.463 121.636 120.200 -0.044 0.000 2.218 269 E HA 0.326 4.678 4.350 0.003 0.000 0.263 269 E C -0.281 176.290 176.600 -0.048 0.000 0.879 269 E CA -0.988 55.395 56.400 -0.029 0.000 0.762 269 E CB 1.663 31.349 29.700 -0.023 0.000 1.166 269 E HN 0.583 nan 8.360 nan 0.000 0.415 270 L N 1.419 122.617 121.223 -0.041 0.000 2.477 270 L HA 0.030 4.372 4.340 0.003 0.000 0.220 270 L C 0.338 177.193 176.870 -0.025 0.000 1.106 270 L CA -0.271 54.549 54.840 -0.033 0.000 0.851 270 L CB -0.093 41.955 42.059 -0.018 0.000 0.994 270 L HN 0.629 nan 8.230 nan 0.000 0.462 271 Q N 1.263 121.047 119.800 -0.027 0.000 2.452 271 Q HA -0.177 4.165 4.340 0.003 0.000 0.318 271 Q C -0.195 175.798 176.000 -0.012 0.000 1.386 271 Q CA 0.714 56.503 55.803 -0.024 0.000 0.872 271 Q CB -1.928 26.791 28.738 -0.031 0.000 1.151 271 Q HN 0.461 nan 8.270 nan 0.000 0.417 272 L N 0.166 121.387 121.223 -0.004 0.000 2.529 272 L HA 0.015 4.357 4.340 0.003 0.000 0.287 272 L C 1.340 178.212 176.870 0.003 0.000 1.241 272 L CA 0.260 55.103 54.840 0.004 0.000 0.857 272 L CB 0.132 42.199 42.059 0.013 0.000 1.113 272 L HN 0.242 nan 8.230 nan 0.000 0.504 273 L N 1.712 122.937 121.223 0.004 0.000 2.421 273 L HA 0.193 4.535 4.340 0.003 0.000 0.263 273 L C 1.008 177.881 176.870 0.006 0.000 1.122 273 L CA -0.405 54.437 54.840 0.004 0.000 0.804 273 L CB 1.194 43.255 42.059 0.003 0.000 1.150 273 L HN 0.771 nan 8.230 nan 0.000 0.457 274 S N -0.109 115.594 115.700 0.005 0.000 3.559 274 S HA -0.182 4.290 4.470 0.003 0.000 0.369 274 S C -0.097 174.507 174.600 0.007 0.000 0.987 274 S CA 1.165 59.368 58.200 0.006 0.000 1.187 274 S CB -1.252 61.952 63.200 0.005 0.000 0.914 274 S HN 0.907 nan 8.310 nan 0.000 0.480 275 T N -0.414 114.145 114.554 0.008 0.000 2.802 275 T HA 0.505 4.857 4.350 0.003 0.000 0.311 275 T C -0.572 174.134 174.700 0.010 0.000 1.405 275 T CA -0.084 62.022 62.100 0.010 0.000 1.016 275 T CB 1.360 70.236 68.868 0.014 0.000 1.352 275 T HN 0.099 nan 8.240 nan 0.000 0.498 276 D N 1.431 121.838 120.400 0.011 0.000 2.369 276 D HA 0.234 4.876 4.640 0.003 0.000 0.211 276 D C 0.434 176.743 176.300 0.015 0.000 1.077 276 D CA 0.172 54.179 54.000 0.011 0.000 0.842 276 D CB 0.104 40.909 40.800 0.009 0.000 0.947 276 D HN 0.526 nan 8.370 nan 0.000 0.509 277 I N 0.861 121.443 120.570 0.019 0.000 2.468 277 I HA 0.224 4.396 4.170 0.003 0.000 0.285 277 I C -0.551 175.583 176.117 0.028 0.000 1.039 277 I CA -0.944 60.372 61.300 0.027 0.000 1.074 277 I CB 1.995 40.016 38.000 0.035 0.000 1.228 277 I HN -0.260 nan 8.210 nan 0.000 0.436 278 D N 5.279 125.694 120.400 0.024 0.000 2.423 278 D HA 0.460 5.102 4.640 0.003 0.000 0.255 278 D C -0.555 175.767 176.300 0.036 0.000 1.174 278 D CA 0.049 54.061 54.000 0.020 0.000 1.008 278 D CB 1.195 41.995 40.800 -0.000 0.000 1.101 278 D HN 0.486 nan 8.370 nan 0.000 0.516 279 E N -0.518 119.702 120.200 0.034 0.000 2.367 279 E HA 0.431 4.783 4.350 0.003 0.000 0.273 279 E C -1.114 175.484 176.600 -0.003 0.000 0.903 279 E CA -1.032 55.398 56.400 0.050 0.000 0.764 279 E CB 2.314 32.079 29.700 0.108 0.000 1.252 279 E HN 0.087 nan 8.360 nan 0.000 0.446 280 V N 1.932 121.819 119.914 -0.044 0.000 2.465 280 V HA 0.232 4.354 4.120 0.003 0.000 0.279 280 V C 0.548 176.650 176.094 0.013 0.000 1.045 280 V CA -0.340 61.938 62.300 -0.038 0.000 0.938 280 V CB 1.085 32.774 31.823 -0.224 0.000 0.986 280 V HN 0.850 nan 8.190 nan 0.000 0.467 281 T N 2.902 117.495 114.554 0.065 0.000 2.881 281 T HA 0.386 4.738 4.350 0.003 0.000 0.278 281 T C -1.893 172.850 174.700 0.071 0.000 0.982 281 T CA -1.981 60.159 62.100 0.067 0.000 0.989 281 T CB 1.681 70.605 68.868 0.093 0.000 1.058 281 T HN 0.393 nan 8.240 nan 0.000 0.529 282 P HA 0.062 nan 4.420 nan 0.000 0.220 282 P C 1.506 178.861 177.300 0.091 0.000 1.148 282 P CA 0.807 63.926 63.100 0.032 0.000 0.803 282 P CB -0.121 31.552 31.700 -0.045 0.000 0.782 283 L N -1.139 120.163 121.223 0.131 0.000 2.291 283 L HA -0.095 4.247 4.340 0.003 0.000 0.214 283 L C 2.129 179.099 176.870 0.167 0.000 1.120 283 L CA 1.244 56.182 54.840 0.163 0.000 0.799 283 L CB -0.774 41.392 42.059 0.179 0.000 0.925 283 L HN 0.043 nan 8.230 nan 0.000 0.446 284 Q N -0.371 119.539 119.800 0.183 0.000 2.408 284 Q HA 0.125 4.467 4.340 0.003 0.000 0.205 284 Q C 1.644 177.813 176.000 0.282 0.000 0.919 284 Q CA 0.645 56.606 55.803 0.264 0.000 0.932 284 Q CB 0.386 29.342 28.738 0.364 0.000 1.058 284 Q HN 0.455 nan 8.270 nan 0.000 0.517 285 A N 0.663 123.596 122.820 0.189 0.000 2.470 285 A HA 0.135 4.457 4.320 0.003 0.000 0.251 285 A C 0.349 178.051 177.584 0.196 0.000 1.245 285 A CA -0.212 51.927 52.037 0.170 0.000 0.932 285 A CB 0.201 19.266 19.000 0.109 0.000 1.037 285 A HN 0.322 nan 8.150 nan 0.000 0.522 286 N N -0.651 118.168 118.700 0.197 0.000 2.758 286 N HA -0.140 4.602 4.740 0.003 0.000 0.248 286 N C -0.120 175.550 175.510 0.266 0.000 1.076 286 N CA 0.892 54.079 53.050 0.228 0.000 0.696 286 N CB -1.807 36.827 38.487 0.245 0.000 0.979 286 N HN 0.491 nan 8.380 nan 0.000 0.550 287 L N -0.422 120.874 121.223 0.121 0.000 3.110 287 L HA 0.224 4.566 4.340 0.003 0.000 0.266 287 L C 1.607 178.267 176.870 -0.349 0.000 1.257 287 L CA -0.234 54.507 54.840 -0.166 0.000 1.038 287 L CB 0.302 42.304 42.059 -0.095 0.000 1.395 287 L HN 0.257 nan 8.230 nan 0.000 0.566 288 E N 1.470 121.649 120.200 -0.034 0.000 2.265 288 E HA -0.222 4.130 4.350 0.003 0.000 0.196 288 E C 1.943 178.544 176.600 0.000 0.000 0.996 288 E CA 1.393 57.815 56.400 0.037 0.000 0.832 288 E CB 0.054 29.901 29.700 0.245 0.000 0.756 288 E HN 0.636 nan 8.360 nan 0.000 0.491 289 F N -0.775 119.252 119.950 0.129 0.000 2.408 289 F HA 0.105 4.634 4.527 0.003 0.000 0.300 289 F C 1.736 177.590 175.800 0.090 0.000 1.090 289 F CA 0.613 58.682 58.000 0.116 0.000 1.427 289 F CB -0.481 38.586 39.000 0.111 0.000 1.070 289 F HN -0.011 nan 8.300 nan 0.000 0.549 290 A N 0.749 123.273 122.820 -0.494 0.000 2.251 290 A HA 0.339 4.661 4.320 0.003 0.000 0.209 290 A C 0.735 178.119 177.584 -0.333 0.000 1.187 290 A CA -0.156 51.703 52.037 -0.297 0.000 0.823 290 A CB -0.870 17.895 19.000 -0.391 0.000 0.846 290 A HN 0.407 nan 8.150 nan 0.000 0.486 291 I N -0.303 120.045 120.570 -0.371 0.000 2.354 291 I HA 0.207 4.379 4.170 0.003 0.000 0.292 291 I C -0.656 175.194 176.117 -0.444 0.000 0.989 291 I CA -0.769 60.156 61.300 -0.625 0.000 1.188 291 I CB 1.274 38.663 38.000 -1.019 0.000 1.342 291 I HN 0.261 nan 8.210 nan 0.000 0.457 292 Y N 6.344 126.336 120.300 -0.513 0.000 2.595 292 Y HA 0.233 4.784 4.550 0.003 0.000 0.336 292 Y C 0.089 175.925 175.900 -0.106 0.000 0.996 292 Y CA -1.434 56.536 58.100 -0.218 0.000 1.260 292 Y CB 0.409 38.776 38.460 -0.154 0.000 1.108 292 Y HN 0.592 nan 8.280 nan 0.000 0.509 293 W N 1.927 123.143 121.300 -0.139 0.000 2.465 293 W HA -0.111 4.551 4.660 0.003 0.000 0.268 293 W C 1.015 177.388 176.519 -0.244 0.000 1.242 293 W CA 0.587 57.886 57.345 -0.076 0.000 1.248 293 W CB 0.301 29.741 29.460 -0.033 0.000 1.118 293 W HN 0.454 nan 8.180 nan 0.000 0.587 294 D N 0.795 120.920 120.400 -0.459 0.000 2.400 294 D HA 0.026 4.668 4.640 0.003 0.000 0.243 294 D C 0.380 176.509 176.300 -0.285 0.000 1.184 294 D CA 0.599 54.362 54.000 -0.395 0.000 0.853 294 D CB -0.490 40.062 40.800 -0.415 0.000 0.944 294 D HN 0.363 nan 8.370 nan 0.000 0.501 295 K N -0.962 119.355 120.400 -0.138 0.000 2.495 295 K HA 0.510 4.832 4.320 0.003 0.000 0.268 295 K C -1.268 175.423 176.600 0.151 0.000 1.008 295 K CA -0.946 55.392 56.287 0.086 0.000 0.882 295 K CB 1.956 34.596 32.500 0.234 0.000 1.443 295 K HN -0.346 nan 8.250 nan 0.000 0.447 296 D N 0.212 120.700 120.400 0.148 0.000 2.217 296 D HA 0.598 5.240 4.640 0.003 0.000 0.248 296 D C -1.304 174.947 176.300 -0.082 0.000 1.008 296 D CA -0.271 53.736 54.000 0.010 0.000 0.914 296 D CB 0.790 41.674 40.800 0.139 0.000 1.182 296 D HN 0.471 nan 8.370 nan 0.000 0.451 297 F N -0.045 119.625 119.950 -0.466 0.000 2.719 297 F HA 0.457 4.986 4.527 0.003 0.000 0.309 297 F C -0.906 174.505 175.800 -0.649 0.000 1.138 297 F CA -1.343 56.173 58.000 -0.807 0.000 0.943 297 F CB 0.391 39.132 39.000 -0.432 0.000 1.304 297 F HN 0.129 nan 8.300 nan 0.000 0.445 298 I N 2.331 122.652 120.570 -0.415 0.000 2.668 298 I HA 0.317 4.489 4.170 0.003 0.000 0.285 298 I C 1.245 177.358 176.117 -0.007 0.000 1.168 298 I CA 1.518 62.741 61.300 -0.129 0.000 1.424 298 I CB 0.207 38.266 38.000 0.099 0.000 1.377 298 I HN 1.137 nan 8.210 nan 0.000 0.560 299 G N 4.899 113.656 108.800 -0.071 0.000 2.195 299 G HA2 -0.318 3.644 3.960 0.003 0.000 0.246 299 G HA3 -0.318 3.644 3.960 0.003 0.000 0.246 299 G C 1.161 175.989 174.900 -0.119 0.000 0.984 299 G CA 0.385 45.463 45.100 -0.036 0.000 0.633 299 G HN 0.690 nan 8.290 nan 0.000 0.525 300 K N 0.446 120.572 120.400 -0.456 0.000 2.074 300 K HA -0.163 4.159 4.320 0.003 0.000 0.209 300 K C 1.942 178.434 176.600 -0.180 0.000 1.048 300 K CA 1.950 57.872 56.287 -0.609 0.000 0.926 300 K CB -0.233 31.523 32.500 -1.241 0.000 0.713 300 K HN 0.332 nan 8.250 nan 0.000 0.444 301 D N 0.249 120.558 120.400 -0.152 0.000 2.123 301 D HA -0.169 4.473 4.640 0.003 0.000 0.196 301 D C 1.750 178.044 176.300 -0.010 0.000 0.992 301 D CA 1.445 55.409 54.000 -0.060 0.000 0.833 301 D CB -0.231 40.539 40.800 -0.050 0.000 0.954 301 D HN 0.394 nan 8.370 nan 0.000 0.455 302 A N 0.541 123.359 122.820 -0.003 0.000 1.930 302 A HA -0.093 4.229 4.320 0.003 0.000 0.217 302 A C 2.391 180.013 177.584 0.064 0.000 1.175 302 A CA 0.757 52.810 52.037 0.026 0.000 0.627 302 A CB -0.609 18.405 19.000 0.025 0.000 0.815 302 A HN 0.210 nan 8.150 nan 0.000 0.443 303 L N -0.729 120.559 121.223 0.108 0.000 2.093 303 L HA -0.136 4.206 4.340 0.003 0.000 0.208 303 L C 2.485 179.459 176.870 0.173 0.000 1.085 303 L CA 0.862 55.824 54.840 0.203 0.000 0.755 303 L CB -0.615 41.665 42.059 0.369 0.000 0.904 303 L HN 0.363 nan 8.230 nan 0.000 0.435 304 L N -0.166 121.130 121.223 0.122 0.000 2.083 304 L HA -0.205 4.136 4.340 0.003 0.000 0.209 304 L C 2.610 179.481 176.870 0.001 0.000 1.083 304 L CA 1.396 56.248 54.840 0.020 0.000 0.752 304 L CB -0.442 41.614 42.059 -0.006 0.000 0.899 304 L HN 0.230 nan 8.230 nan 0.000 0.433 305 K N -0.303 120.107 120.400 0.016 0.000 2.097 305 K HA -0.222 4.100 4.320 0.003 0.000 0.205 305 K C 2.142 178.752 176.600 0.017 0.000 1.050 305 K CA 1.146 57.438 56.287 0.009 0.000 0.938 305 K CB -0.126 32.380 32.500 0.011 0.000 0.718 305 K HN 0.273 nan 8.250 nan 0.000 0.442 306 Q N 1.309 121.132 119.800 0.039 0.000 2.170 306 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 306 Q C 1.627 177.648 176.000 0.036 0.000 0.976 306 Q CA 1.382 57.214 55.803 0.047 0.000 0.858 306 Q CB 0.223 29.007 28.738 0.077 0.000 0.907 306 Q HN 0.182 nan 8.270 nan 0.000 0.433 307 K N 0.124 120.539 120.400 0.025 0.000 2.148 307 K HA -0.145 4.177 4.320 0.003 0.000 0.204 307 K C 1.759 178.348 176.600 -0.018 0.000 1.050 307 K CA 1.367 57.652 56.287 -0.004 0.000 0.942 307 K CB 0.091 32.557 32.500 -0.056 0.000 0.724 307 K HN 0.363 nan 8.250 nan 0.000 0.446 308 E N 0.231 120.420 120.200 -0.019 0.000 2.152 308 E HA -0.115 4.237 4.350 0.003 0.000 0.192 308 E C 1.844 178.437 176.600 -0.011 0.000 0.983 308 E CA 0.755 57.143 56.400 -0.021 0.000 0.818 308 E CB 0.117 29.803 29.700 -0.022 0.000 0.758 308 E HN 0.248 nan 8.360 nan 0.000 0.467 309 R N 0.015 120.514 120.500 -0.002 0.000 2.237 309 R HA 0.208 4.550 4.340 0.003 0.000 0.195 309 R C 0.495 176.797 176.300 0.003 0.000 0.956 309 R CA 0.484 56.585 56.100 0.001 0.000 1.029 309 R CB 0.974 31.277 30.300 0.005 0.000 0.972 309 R HN 0.096 nan 8.270 nan 0.000 0.493 310 G N 0.382 109.187 108.800 0.009 0.000 2.770 310 G HA2 -0.182 3.780 3.960 0.003 0.000 0.686 310 G HA3 -0.182 3.780 3.960 0.003 0.000 0.686 310 G C 0.241 175.154 174.900 0.023 0.000 1.180 310 G CA -0.402 44.705 45.100 0.011 0.000 0.767 310 G HN 0.093 nan 8.290 nan 0.000 0.646 311 V N 0.819 120.753 119.914 0.033 0.000 3.041 311 V HA 0.448 4.570 4.120 0.003 0.000 0.260 311 V C 2.462 178.572 176.094 0.026 0.000 1.105 311 V CA 2.364 64.694 62.300 0.051 0.000 1.125 311 V CB -0.577 31.294 31.823 0.080 0.000 0.730 311 V HN 3.049 nan 8.190 nan 0.000 0.479 312 G N 1.037 109.834 108.800 -0.005 0.000 3.548 312 G HA2 -0.330 3.632 3.960 0.003 0.000 0.224 312 G HA3 -0.330 3.632 3.960 0.003 0.000 0.224 312 G C 0.523 175.359 174.900 -0.106 0.000 1.351 312 G CA 0.630 45.705 45.100 -0.041 0.000 0.905 312 G HN 0.708 nan 8.290 nan 0.000 0.561 313 R N 0.184 120.577 120.500 -0.178 0.000 2.795 313 R HA 0.754 5.096 4.340 0.003 0.000 0.275 313 R C -0.608 175.534 176.300 -0.264 0.000 0.981 313 R CA -0.765 55.078 56.100 -0.429 0.000 0.917 313 R CB 2.015 31.677 30.300 -1.064 0.000 1.202 313 R HN 0.320 nan 8.270 nan 0.000 0.469 314 K N 1.257 121.542 120.400 -0.193 0.000 2.533 314 K HA 0.441 4.763 4.320 0.003 0.000 0.272 314 K C -0.935 175.825 176.600 0.268 0.000 0.985 314 K CA -0.854 55.523 56.287 0.150 0.000 0.876 314 K CB 2.050 34.622 32.500 0.121 0.000 1.452 314 K HN 0.235 nan 8.250 nan 0.000 0.439 315 L N 1.329 122.761 121.223 0.348 0.000 2.395 315 L HA 0.512 4.854 4.340 0.003 0.000 0.269 315 L C -0.321 176.663 176.870 0.190 0.000 1.133 315 L CA -0.658 54.350 54.840 0.281 0.000 0.812 315 L CB 1.161 43.332 42.059 0.186 0.000 1.125 315 L HN 0.261 nan 8.230 nan 0.000 0.452 316 V N 1.382 121.389 119.914 0.154 0.000 2.851 316 V HA 0.390 4.512 4.120 0.003 0.000 0.307 316 V C -1.043 175.155 176.094 0.173 0.000 1.129 316 V CA -0.472 61.943 62.300 0.192 0.000 0.932 316 V CB 2.143 34.089 31.823 0.205 0.000 1.024 316 V HN 0.723 nan 8.190 nan 0.000 0.426 317 H N 6.048 125.228 119.070 0.182 0.000 2.481 317 H HA 0.766 5.324 4.556 0.002 0.000 0.339 317 H C -0.447 175.037 175.328 0.261 0.000 1.131 317 H CA 0.188 56.336 56.048 0.166 0.000 1.301 317 H CB 1.347 31.076 29.762 -0.054 0.000 1.476 317 H HN 0.672 nan 8.280 nan 0.000 0.529 318 F N -1.132 119.039 119.950 0.368 0.000 2.668 318 F HA 0.598 5.126 4.527 0.000 0.000 0.309 318 F C -1.587 174.457 175.800 0.405 0.000 1.117 318 F CA -1.387 56.782 58.000 0.283 0.000 0.951 318 F CB 1.517 40.619 39.000 0.170 0.000 1.323 318 F HN 0.469 nan 8.300 nan 0.000 0.451 319 K N 2.217 122.890 120.400 0.456 0.000 2.426 319 K HA 0.644 4.966 4.320 0.003 0.000 0.251 319 K C -1.142 175.646 176.600 0.314 0.000 0.941 319 K CA -1.000 55.469 56.287 0.303 0.000 0.808 319 K CB 2.113 34.803 32.500 0.318 0.000 1.265 319 K HN 0.595 nan 8.250 nan 0.000 0.432 320 M N 3.152 122.886 119.600 0.223 0.000 2.242 320 M HA 0.202 4.684 4.480 0.003 0.000 0.344 320 M C 0.869 177.247 176.300 0.129 0.000 1.140 320 M CA -0.056 55.360 55.300 0.194 0.000 1.160 320 M CB 0.225 32.914 32.600 0.148 0.000 1.491 320 M HN 0.808 nan 8.290 nan 0.000 0.459 321 I N -0.409 120.226 120.570 0.109 0.000 3.194 321 I HA 0.007 4.179 4.170 0.003 0.000 0.271 321 I C 0.641 176.793 176.117 0.059 0.000 1.150 321 I CA 0.215 61.562 61.300 0.078 0.000 1.440 321 I CB 0.183 38.225 38.000 0.070 0.000 1.276 321 I HN 0.522 nan 8.210 nan 0.000 0.457 322 D N 1.816 122.251 120.400 0.059 0.000 2.433 322 D HA 0.222 4.864 4.640 0.003 0.000 0.255 322 D C 0.028 176.357 176.300 0.049 0.000 1.226 322 D CA -0.101 53.926 54.000 0.045 0.000 1.015 322 D CB 0.672 41.495 40.800 0.039 0.000 1.091 322 D HN -0.014 nan 8.370 nan 0.000 0.527 323 K N -0.284 120.139 120.400 0.038 0.000 2.107 323 K HA 0.596 4.918 4.320 0.003 0.000 0.251 323 K C 0.292 176.924 176.600 0.053 0.000 1.012 323 K CA -0.717 55.592 56.287 0.038 0.000 0.920 323 K CB 0.942 33.457 32.500 0.025 0.000 1.033 323 K HN 0.637 nan 8.250 nan 0.000 0.478 324 G N 0.693 109.528 108.800 0.059 0.000 2.535 324 G HA2 0.030 3.992 3.960 0.003 0.000 0.662 324 G HA3 0.030 3.992 3.960 0.003 0.000 0.662 324 G C -1.388 173.573 174.900 0.102 0.000 1.417 324 G CA -1.056 44.097 45.100 0.088 0.000 0.866 324 G HN 0.280 nan 8.290 nan 0.000 0.647 325 I N 3.132 123.772 120.570 0.117 0.000 2.339 325 I HA 0.399 4.571 4.170 0.003 0.000 0.290 325 I C -1.740 174.456 176.117 0.132 0.000 0.994 325 I CA -2.614 58.736 61.300 0.082 0.000 1.191 325 I CB 1.249 39.270 38.000 0.035 0.000 1.343 325 I HN 0.339 nan 8.210 nan 0.000 0.458 326 P HA 0.343 nan 4.420 nan 0.000 0.274 326 P C -0.508 176.634 177.300 -0.263 0.000 1.231 326 P CA -0.450 62.700 63.100 0.083 0.000 0.790 326 P CB 1.489 33.390 31.700 0.335 0.000 0.951 327 R N 0.428 120.415 120.500 -0.856 0.000 2.799 327 R HA 0.306 4.648 4.340 0.003 0.000 0.270 327 R C -0.281 175.657 176.300 -0.602 0.000 1.010 327 R CA -1.145 54.526 56.100 -0.717 0.000 0.916 327 R CB 0.887 30.742 30.300 -0.742 0.000 1.228 327 R HN 0.579 nan 8.270 nan 0.000 0.469 328 E N 0.076 120.118 120.200 -0.264 0.000 2.529 328 E HA 0.116 4.468 4.350 0.003 0.000 0.259 328 E C 0.663 177.238 176.600 -0.041 0.000 0.966 328 E CA 1.719 58.054 56.400 -0.109 0.000 0.937 328 E CB 0.171 29.837 29.700 -0.057 0.000 0.923 328 E HN 0.728 nan 8.360 nan 0.000 0.468 329 G N 3.439 112.267 108.800 0.047 0.000 2.284 329 G HA2 -0.283 3.679 3.960 0.003 0.000 0.230 329 G HA3 -0.283 3.679 3.960 0.003 0.000 0.230 329 G C -0.395 174.657 174.900 0.254 0.000 1.021 329 G CA 0.094 45.275 45.100 0.134 0.000 0.619 329 G HN 0.516 nan 8.290 nan 0.000 0.510 330 Y N 2.536 122.860 120.300 0.041 0.000 2.717 330 Y HA 0.364 4.915 4.550 0.002 0.000 0.330 330 Y C 1.431 177.336 175.900 0.008 0.000 1.217 330 Y CA -0.445 57.679 58.100 0.039 0.000 1.506 330 Y CB 0.345 38.840 38.460 0.058 0.000 1.268 330 Y HN 0.185 nan 8.280 nan 0.000 0.561 331 K N 2.302 122.785 120.400 0.138 0.000 2.326 331 K HA 0.393 4.715 4.320 0.003 0.000 0.275 331 K C -0.792 175.775 176.600 -0.056 0.000 1.018 331 K CA -0.424 55.852 56.287 -0.018 0.000 0.962 331 K CB 0.805 33.282 32.500 -0.040 0.000 0.953 331 K HN 0.290 nan 8.250 nan 0.000 0.475 332 V N 3.743 123.495 119.914 -0.270 0.000 2.555 332 V HA 0.356 4.478 4.120 0.003 0.000 0.302 332 V C -1.073 174.747 176.094 -0.457 0.000 1.038 332 V CA -0.858 61.293 62.300 -0.249 0.000 0.887 332 V CB 0.761 32.430 31.823 -0.257 0.000 0.991 332 V HN 0.570 nan 8.190 nan 0.000 0.434 333 Y N 1.705 121.902 120.300 -0.171 0.000 2.536 333 Y HA 0.832 5.385 4.550 0.004 0.000 0.347 333 Y C 0.199 175.978 175.900 -0.202 0.000 1.000 333 Y CA -0.966 57.028 58.100 -0.176 0.000 1.051 333 Y CB 2.332 40.721 38.460 -0.118 0.000 1.259 333 Y HN 0.708 nan 8.280 nan 0.000 0.468 334 A N 2.103 124.875 122.820 -0.080 0.000 2.414 334 A HA 0.538 4.859 4.320 0.003 0.000 0.286 334 A C -0.408 177.165 177.584 -0.019 0.000 1.073 334 A CA -0.849 51.123 52.037 -0.109 0.000 0.727 334 A CB 0.341 19.127 19.000 -0.356 0.000 1.215 334 A HN 0.910 nan 8.150 nan 0.000 0.430 335 N N 1.329 120.046 118.700 0.027 0.000 2.741 335 N HA -0.245 4.497 4.740 0.003 0.000 0.250 335 N C 1.073 176.603 175.510 0.033 0.000 1.115 335 N CA 2.487 55.560 53.050 0.039 0.000 0.724 335 N CB -1.135 37.391 38.487 0.066 0.000 1.090 335 N HN 2.251 nan 8.380 nan 0.000 0.558 336 G N 0.015 108.838 108.800 0.039 0.000 2.217 336 G HA2 -0.347 3.615 3.960 0.003 0.000 0.246 336 G HA3 -0.347 3.615 3.960 0.003 0.000 0.246 336 G C -0.250 174.731 174.900 0.134 0.000 0.990 336 G CA 0.670 45.795 45.100 0.041 0.000 0.627 336 G HN 0.698 nan 8.290 nan 0.000 0.522 337 E N 0.921 121.180 120.200 0.099 0.000 2.174 337 E HA 0.537 4.889 4.350 0.003 0.000 0.282 337 E C 0.656 177.242 176.600 -0.023 0.000 0.992 337 E CA -0.936 55.505 56.400 0.068 0.000 0.803 337 E CB 0.416 30.125 29.700 0.017 0.000 1.090 337 E HN 0.304 nan 8.360 nan 0.000 0.396 338 M N 6.850 126.396 119.600 -0.090 0.000 2.356 338 M HA 0.048 4.530 4.480 0.003 0.000 0.348 338 M C 0.527 176.607 176.300 -0.366 0.000 1.595 338 M CA 0.465 55.473 55.300 -0.486 0.000 1.095 338 M CB 0.190 32.501 32.600 -0.483 0.000 1.963 338 M HN 0.727 nan 8.290 nan 0.000 0.459 339 I N 1.666 121.976 120.570 -0.434 0.000 4.018 339 I HA 0.572 4.744 4.170 0.003 0.000 0.337 339 I C 0.572 176.530 176.117 -0.265 0.000 1.327 339 I CA 0.028 61.107 61.300 -0.368 0.000 1.100 339 I CB 0.212 37.843 38.000 -0.614 0.000 1.025 339 I HN 0.724 nan 8.210 nan 0.000 0.396 340 G N 1.116 109.756 108.800 -0.267 0.000 2.344 340 G HA2 0.381 4.343 3.960 0.003 0.000 0.282 340 G HA3 0.381 4.343 3.960 0.003 0.000 0.282 340 G C -2.006 172.817 174.900 -0.128 0.000 1.281 340 G CA -0.642 44.360 45.100 -0.163 0.000 0.877 340 G HN 0.234 nan 8.290 nan 0.000 0.494 341 E N -1.187 119.003 120.200 -0.018 0.000 2.367 341 E HA 0.611 4.963 4.350 0.003 0.000 0.273 341 E C -0.440 176.209 176.600 0.082 0.000 0.903 341 E CA -0.787 55.627 56.400 0.024 0.000 0.764 341 E CB 2.412 32.143 29.700 0.052 0.000 1.252 341 E HN 0.463 nan 8.360 nan 0.000 0.446 342 V N 1.760 121.732 119.914 0.097 0.000 2.715 342 V HA 0.090 4.212 4.120 0.003 0.000 0.299 342 V C 1.139 177.290 176.094 0.095 0.000 1.054 342 V CA 0.964 63.352 62.300 0.146 0.000 1.077 342 V CB 1.003 32.916 31.823 0.151 0.000 0.972 342 V HN 1.044 nan 8.190 nan 0.000 0.484 343 T N -0.280 114.332 114.554 0.095 0.000 3.018 343 T HA 0.203 4.555 4.350 0.003 0.000 0.246 343 T C 0.594 175.294 174.700 0.000 0.000 1.026 343 T CA 0.123 62.239 62.100 0.027 0.000 1.081 343 T CB 0.369 69.239 68.868 0.004 0.000 0.970 343 T HN 0.507 nan 8.240 nan 0.000 0.475 344 S N -0.596 115.109 115.700 0.008 0.000 2.541 344 S HA 0.741 5.213 4.470 0.003 0.000 0.271 344 S C -0.613 173.951 174.600 -0.061 0.000 1.133 344 S CA -0.625 57.560 58.200 -0.025 0.000 0.876 344 S CB 2.065 65.258 63.200 -0.010 0.000 1.105 344 S HN 0.845 nan 8.310 nan 0.000 0.470 345 G N 0.258 109.002 108.800 -0.092 0.000 2.720 345 G HA2 0.724 4.685 3.960 0.003 0.000 0.295 345 G HA3 0.724 4.685 3.960 0.003 0.000 0.295 345 G C -1.229 173.598 174.900 -0.122 0.000 1.437 345 G CA -0.393 44.628 45.100 -0.131 0.000 0.886 345 G HN 0.744 nan 8.290 nan 0.000 0.509 346 T N -0.763 113.701 114.554 -0.149 0.000 2.686 346 T HA 0.457 4.809 4.350 0.003 0.000 0.308 346 T C -1.970 172.639 174.700 -0.152 0.000 1.667 346 T CA -0.445 61.581 62.100 -0.123 0.000 0.987 346 T CB 1.372 70.175 68.868 -0.108 0.000 1.652 346 T HN 1.161 nan 8.240 nan 0.000 0.496 347 L N 3.011 124.154 121.223 -0.134 0.000 2.260 347 L HA 0.706 5.048 4.340 0.003 0.000 0.289 347 L C 0.265 177.008 176.870 -0.212 0.000 1.057 347 L CA 0.129 54.880 54.840 -0.147 0.000 0.811 347 L CB 1.011 43.000 42.059 -0.116 0.000 1.184 347 L HN 0.576 nan 8.230 nan 0.000 0.429 348 S N 6.414 121.969 115.700 -0.240 0.000 2.488 348 S HA 0.341 4.813 4.470 0.003 0.000 0.278 348 S C -1.655 172.762 174.600 -0.306 0.000 1.259 348 S CA -0.905 57.116 58.200 -0.299 0.000 1.061 348 S CB 0.765 63.803 63.200 -0.270 0.000 0.910 348 S HN 0.659 nan 8.310 nan 0.000 0.491 349 P HA -0.011 nan 4.420 nan 0.000 0.221 349 P C 1.242 178.399 177.300 -0.239 0.000 1.150 349 P CA 0.742 63.605 63.100 -0.395 0.000 0.800 349 P CB 0.164 31.491 31.700 -0.621 0.000 0.787 350 L N -1.877 119.210 121.223 -0.227 0.000 2.049 350 L HA -0.104 4.238 4.340 0.003 0.000 0.203 350 L C 1.973 178.796 176.870 -0.078 0.000 1.074 350 L CA 1.220 55.977 54.840 -0.137 0.000 0.749 350 L CB -0.764 41.195 42.059 -0.167 0.000 0.907 350 L HN -0.048 nan 8.230 nan 0.000 0.439 351 L N -0.921 120.259 121.223 -0.073 0.000 2.179 351 L HA -0.035 4.307 4.340 0.003 0.000 0.208 351 L C 1.249 178.093 176.870 -0.043 0.000 1.096 351 L CA 1.025 55.846 54.840 -0.031 0.000 0.779 351 L CB -0.841 41.209 42.059 -0.015 0.000 0.922 351 L HN 0.410 nan 8.230 nan 0.000 0.443 352 N N -0.276 118.375 118.700 -0.082 0.000 2.815 352 N HA -0.154 4.588 4.740 0.003 0.000 0.249 352 N C -0.642 174.837 175.510 -0.052 0.000 1.114 352 N CA 0.392 53.399 53.050 -0.073 0.000 0.717 352 N CB -0.683 37.775 38.487 -0.048 0.000 1.074 352 N HN 0.213 nan 8.380 nan 0.000 0.555 353 V N -3.239 116.637 119.914 -0.062 0.000 3.114 353 V HA 0.878 5.000 4.120 0.003 0.000 0.308 353 V C 0.814 176.864 176.094 -0.075 0.000 1.168 353 V CA -0.247 62.031 62.300 -0.037 0.000 1.015 353 V CB 1.497 33.319 31.823 -0.001 0.000 1.050 353 V HN 0.097 nan 8.190 nan 0.000 0.433 354 G N 1.772 110.547 108.800 -0.041 0.000 2.491 354 G HA2 0.593 4.555 3.960 0.003 0.000 0.242 354 G HA3 0.593 4.555 3.960 0.003 0.000 0.242 354 G C -0.415 174.397 174.900 -0.146 0.000 1.266 354 G CA 0.085 45.142 45.100 -0.072 0.000 0.844 354 G HN 1.609 nan 8.290 nan 0.000 0.571 355 I N -0.692 119.686 120.570 -0.319 0.000 2.969 355 I HA 1.002 5.174 4.170 0.003 0.000 0.307 355 I C 0.137 175.843 176.117 -0.684 0.000 1.149 355 I CA -1.115 59.822 61.300 -0.605 0.000 1.008 355 I CB 2.428 39.754 38.000 -1.124 0.000 1.232 355 I HN 0.873 nan 8.210 nan 0.000 0.435 356 G N 3.327 111.532 108.800 -0.992 0.000 2.489 356 G HA2 0.631 4.592 3.960 0.003 0.000 0.305 356 G HA3 0.631 4.592 3.960 0.003 0.000 0.305 356 G C -1.898 172.604 174.900 -0.664 0.000 1.311 356 G CA -0.814 43.803 45.100 -0.805 0.000 0.813 356 G HN 0.679 nan 8.290 nan 0.000 0.480 357 I N 0.219 120.668 120.570 -0.201 0.000 2.647 357 I HA 0.710 4.882 4.170 0.003 0.000 0.295 357 I C 0.098 176.378 176.117 0.273 0.000 1.078 357 I CA -0.975 60.316 61.300 -0.015 0.000 1.048 357 I CB 2.269 40.182 38.000 -0.146 0.000 1.239 357 I HN 0.829 nan 8.210 nan 0.000 0.421 358 A N 4.384 127.396 122.820 0.319 0.000 2.454 358 A HA 0.766 5.088 4.320 0.003 0.000 0.302 358 A C -1.705 176.037 177.584 0.263 0.000 1.079 358 A CA -0.389 51.812 52.037 0.272 0.000 0.731 358 A CB 1.592 20.709 19.000 0.195 0.000 1.299 358 A HN 0.508 nan 8.150 nan 0.000 0.413 359 F N 2.497 122.470 119.950 0.037 0.000 2.332 359 F HA 0.558 5.086 4.527 0.002 0.000 0.368 359 F C 0.001 175.808 175.800 0.011 0.000 1.110 359 F CA -0.878 57.138 58.000 0.026 0.000 1.087 359 F CB 1.235 40.244 39.000 0.015 0.000 1.235 359 F HN 0.627 nan 8.300 nan 0.000 0.470 360 V N 2.171 122.005 119.914 -0.134 0.000 3.155 360 V HA 0.578 4.700 4.120 0.003 0.000 0.313 360 V C -0.416 175.565 176.094 -0.189 0.000 1.162 360 V CA -1.582 60.622 62.300 -0.160 0.000 1.048 360 V CB 1.531 33.326 31.823 -0.046 0.000 1.092 360 V HN 0.513 nan 8.190 nan 0.000 0.447 361 K N 1.558 121.913 120.400 -0.075 0.000 2.511 361 K HA 0.007 4.329 4.320 0.003 0.000 0.280 361 K C 1.463 178.095 176.600 0.054 0.000 1.008 361 K CA 0.924 57.213 56.287 0.003 0.000 1.050 361 K CB 0.646 33.235 32.500 0.150 0.000 0.889 361 K HN 0.952 nan 8.250 nan 0.000 0.484 362 E N 3.573 123.758 120.200 -0.025 0.000 2.219 362 E HA -0.269 4.083 4.350 0.003 0.000 0.198 362 E C 0.985 177.574 176.600 -0.018 0.000 0.998 362 E CA 1.415 57.808 56.400 -0.011 0.000 0.818 362 E CB -0.024 29.665 29.700 -0.018 0.000 0.741 362 E HN 0.656 nan 8.360 nan 0.000 0.477 363 E N 0.638 120.789 120.200 -0.081 0.000 2.333 363 E HA -0.205 4.147 4.350 0.003 0.000 0.198 363 E C 0.838 177.233 176.600 -0.340 0.000 1.007 363 E CA 0.926 57.185 56.400 -0.236 0.000 0.845 363 E CB -0.400 29.079 29.700 -0.368 0.000 0.766 363 E HN 0.567 nan 8.360 nan 0.000 0.507 364 Y N 0.776 121.066 120.300 -0.017 0.000 2.457 364 Y HA 0.382 4.934 4.550 0.004 0.000 0.263 364 Y C 1.481 177.391 175.900 0.016 0.000 1.164 364 Y CA 0.135 58.232 58.100 -0.005 0.000 1.274 364 Y CB 0.527 38.974 38.460 -0.021 0.000 1.097 364 Y HN 0.046 nan 8.280 nan 0.000 0.523 365 A N 1.293 124.186 122.820 0.121 0.000 3.077 365 A HA 0.354 4.676 4.320 0.003 0.000 0.255 365 A C 0.091 177.730 177.584 0.091 0.000 1.728 365 A CA -0.054 52.053 52.037 0.118 0.000 1.383 365 A CB -0.909 18.154 19.000 0.106 0.000 1.097 365 A HN 0.274 nan 8.150 nan 0.000 0.634 366 K N 1.113 121.567 120.400 0.090 0.000 2.508 366 K HA 0.523 4.845 4.320 0.003 0.000 0.260 366 K C -3.122 173.520 176.600 0.070 0.000 0.949 366 K CA -1.973 54.350 56.287 0.060 0.000 0.834 366 K CB 2.763 35.278 32.500 0.026 0.000 1.365 366 K HN 0.156 nan 8.250 nan 0.000 0.437 367 P HA 0.089 nan 4.420 nan 0.000 0.276 367 P C 0.262 177.586 177.300 0.039 0.000 1.244 367 P CA 0.212 63.334 63.100 0.037 0.000 0.801 367 P CB 0.908 32.607 31.700 -0.002 0.000 1.006 368 G N 0.944 109.771 108.800 0.046 0.000 2.143 368 G HA2 -0.208 3.754 3.960 0.003 0.000 0.249 368 G HA3 -0.208 3.754 3.960 0.003 0.000 0.249 368 G C 0.022 174.957 174.900 0.059 0.000 0.981 368 G CA -0.197 44.929 45.100 0.045 0.000 0.665 368 G HN 0.493 nan 8.290 nan 0.000 0.528 369 I N 1.122 121.741 120.570 0.081 0.000 2.331 369 I HA 0.276 4.448 4.170 0.003 0.000 0.292 369 I C 0.510 176.680 176.117 0.090 0.000 0.998 369 I CA -0.581 60.777 61.300 0.096 0.000 1.267 369 I CB 1.153 39.238 38.000 0.142 0.000 1.386 369 I HN 0.092 nan 8.210 nan 0.000 0.476 370 E N 7.192 127.437 120.200 0.075 0.000 2.257 370 E HA 0.378 4.730 4.350 0.003 0.000 0.278 370 E C -0.502 176.125 176.600 0.044 0.000 1.049 370 E CA -0.100 56.335 56.400 0.059 0.000 0.876 370 E CB 1.083 30.812 29.700 0.049 0.000 1.035 370 E HN 0.470 nan 8.360 nan 0.000 0.419 371 I N -1.036 119.548 120.570 0.023 0.000 3.322 371 I HA 0.575 4.746 4.170 0.003 0.000 0.313 371 I C -0.715 175.392 176.117 -0.018 0.000 1.129 371 I CA -1.097 60.191 61.300 -0.020 0.000 0.963 371 I CB 2.247 40.195 38.000 -0.087 0.000 1.273 371 I HN 0.256 nan 8.210 nan 0.000 0.473 372 E N 1.193 121.385 120.200 -0.014 0.000 2.293 372 E HA 0.615 4.967 4.350 0.003 0.000 0.270 372 E C -1.631 174.989 176.600 0.033 0.000 0.879 372 E CA -0.909 55.496 56.400 0.009 0.000 0.756 372 E CB 3.292 32.996 29.700 0.005 0.000 1.208 372 E HN 0.417 nan 8.360 nan 0.000 0.428 373 V N 1.996 121.924 119.914 0.023 0.000 2.448 373 V HA 0.188 4.310 4.120 0.003 0.000 0.295 373 V C -0.155 175.992 176.094 0.089 0.000 1.025 373 V CA -0.764 61.572 62.300 0.060 0.000 0.859 373 V CB 1.621 33.476 31.823 0.053 0.000 0.988 373 V HN 0.679 nan 8.190 nan 0.000 0.431 374 E N 5.462 125.728 120.200 0.110 0.000 2.105 374 E HA 0.403 4.755 4.350 0.003 0.000 0.285 374 E C -1.127 175.364 176.600 -0.182 0.000 1.055 374 E CA -0.328 56.069 56.400 -0.004 0.000 0.843 374 E CB 0.651 30.383 29.700 0.054 0.000 1.067 374 E HN 0.655 nan 8.360 nan 0.000 0.398 375 I N 5.393 125.856 120.570 -0.178 0.000 2.382 375 I HA 0.261 4.433 4.170 0.003 0.000 0.285 375 I C 0.254 176.228 176.117 -0.239 0.000 1.007 375 I CA -0.826 60.287 61.300 -0.311 0.000 1.142 375 I CB 1.129 39.127 38.000 -0.003 0.000 1.289 375 I HN 0.677 nan 8.210 nan 0.000 0.453 376 R N 4.511 124.812 120.500 -0.332 0.000 3.251 376 R HA -0.227 4.115 4.340 0.003 0.000 0.249 376 R C 0.999 177.230 176.300 -0.116 0.000 0.949 376 R CA 0.594 56.591 56.100 -0.172 0.000 0.645 376 R CB -1.668 28.579 30.300 -0.087 0.000 1.065 376 R HN 1.191 nan 8.270 nan 0.000 0.452 377 G N -0.386 108.338 108.800 -0.127 0.000 2.184 377 G HA2 -0.382 3.580 3.960 0.003 0.000 0.264 377 G HA3 -0.382 3.580 3.960 0.003 0.000 0.264 377 G C -0.054 174.795 174.900 -0.084 0.000 0.975 377 G CA 0.713 45.760 45.100 -0.089 0.000 0.642 377 G HN 0.661 nan 8.290 nan 0.000 0.536 378 Q N 0.165 119.913 119.800 -0.087 0.000 2.333 378 Q HA 0.660 5.002 4.340 0.003 0.000 0.267 378 Q C -0.365 175.592 176.000 -0.072 0.000 1.012 378 Q CA -1.134 54.626 55.803 -0.070 0.000 0.824 378 Q CB 1.561 30.271 28.738 -0.047 0.000 1.290 378 Q HN 0.203 nan 8.270 nan 0.000 0.449 379 R N 3.042 123.491 120.500 -0.085 0.000 2.242 379 R HA 0.297 4.639 4.340 0.003 0.000 0.334 379 R C -0.564 175.714 176.300 -0.038 0.000 1.071 379 R CA -0.405 55.643 56.100 -0.086 0.000 0.922 379 R CB 0.537 30.751 30.300 -0.143 0.000 1.023 379 R HN 0.479 nan 8.270 nan 0.000 0.458 380 K N 3.290 123.687 120.400 -0.004 0.000 2.206 380 K HA 0.293 4.614 4.320 0.003 0.000 0.264 380 K C 0.105 176.723 176.600 0.031 0.000 0.967 380 K CA -0.726 55.575 56.287 0.022 0.000 0.844 380 K CB 2.225 34.756 32.500 0.051 0.000 1.099 380 K HN 0.292 nan 8.250 nan 0.000 0.441 381 K N 1.183 121.602 120.400 0.031 0.000 2.355 381 K HA 0.427 4.749 4.320 0.003 0.000 0.270 381 K C -0.101 176.541 176.600 0.070 0.000 1.003 381 K CA -0.113 56.196 56.287 0.037 0.000 0.957 381 K CB 0.788 33.308 32.500 0.033 0.000 0.939 381 K HN 0.714 nan 8.250 nan 0.000 0.482 382 A N 1.464 124.327 122.820 0.073 0.000 2.588 382 A HA 0.685 5.007 4.320 0.003 0.000 0.290 382 A C -1.727 175.932 177.584 0.125 0.000 1.136 382 A CA -0.723 51.396 52.037 0.136 0.000 0.681 382 A CB 1.929 21.037 19.000 0.181 0.000 1.282 382 A HN 0.426 nan 8.150 nan 0.000 0.421 383 V N 0.607 120.634 119.914 0.188 0.000 2.888 383 V HA 0.706 4.828 4.120 0.003 0.000 0.309 383 V C 0.069 176.296 176.094 0.220 0.000 1.114 383 V CA 0.263 62.657 62.300 0.157 0.000 0.940 383 V CB 2.235 34.127 31.823 0.117 0.000 1.021 383 V HN 1.640 nan 8.190 nan 0.000 0.426 384 T N 3.862 118.526 114.554 0.184 0.000 2.918 384 T HA 0.652 5.004 4.350 0.003 0.000 0.302 384 T C -0.122 174.649 174.700 0.119 0.000 1.045 384 T CA 0.215 62.439 62.100 0.207 0.000 1.114 384 T CB 1.254 70.225 68.868 0.172 0.000 0.965 384 T HN 1.649 nan 8.240 nan 0.000 0.540 385 V N -0.873 119.083 119.914 0.070 0.000 3.167 385 V HA 0.815 4.937 4.120 0.003 0.000 0.310 385 V C -0.388 175.603 176.094 -0.171 0.000 1.207 385 V CA -1.095 61.158 62.300 -0.080 0.000 1.059 385 V CB 1.770 33.475 31.823 -0.197 0.000 1.079 385 V HN 0.972 nan 8.190 nan 0.000 0.446 386 T N 3.891 118.300 114.554 -0.242 0.000 2.749 386 T HA 0.581 4.933 4.350 0.003 0.000 0.287 386 T C -2.478 171.929 174.700 -0.488 0.000 0.970 386 T CA -0.664 61.265 62.100 -0.286 0.000 0.980 386 T CB 1.262 70.018 68.868 -0.185 0.000 0.924 386 T HN 0.882 nan 8.240 nan 0.000 0.456 387 P HA 0.312 nan 4.420 nan 0.000 0.274 387 P C -2.465 174.527 177.300 -0.513 0.000 1.246 387 P CA -1.338 61.303 63.100 -0.765 0.000 0.795 387 P CB -0.144 30.989 31.700 -0.945 0.000 1.006 388 P HA 0.152 nan 4.420 nan 0.000 0.274 388 P C 0.311 177.216 177.300 -0.659 0.000 1.256 388 P CA -0.197 62.472 63.100 -0.720 0.000 0.795 388 P CB 0.533 31.525 31.700 -1.180 0.000 1.038 389 F N -1.124 118.513 119.950 -0.521 0.000 2.558 389 F HA 0.018 4.547 4.527 0.003 0.000 0.298 389 F C 1.328 177.027 175.800 -0.168 0.000 1.119 389 F CA 0.570 58.411 58.000 -0.264 0.000 1.451 389 F CB -0.609 38.297 39.000 -0.156 0.000 1.091 389 F HN 0.259 nan 8.300 nan 0.000 0.563 390 Y N -1.937 118.427 120.300 0.107 0.000 2.519 390 Y HA 0.454 5.005 4.550 0.002 0.000 0.324 390 Y C -0.033 175.929 175.900 0.103 0.000 1.214 390 Y CA -2.793 55.365 58.100 0.097 0.000 1.260 390 Y CB -0.073 38.425 38.460 0.064 0.000 1.311 390 Y HN -0.267 nan 8.280 nan 0.000 0.505 391 D N 3.017 123.669 120.400 0.420 0.000 2.339 391 D HA 0.131 4.773 4.640 0.003 0.000 0.256 391 D C -1.685 174.827 176.300 0.353 0.000 1.214 391 D CA -2.331 51.831 54.000 0.270 0.000 0.877 391 D CB 1.253 42.172 40.800 0.198 0.000 1.111 391 D HN 0.436 nan 8.370 nan 0.000 0.478 392 P HA -0.095 nan 4.420 nan 0.000 0.231 392 P C 0.633 178.033 177.300 0.166 0.000 1.158 392 P CA 0.703 63.964 63.100 0.268 0.000 0.763 392 P CB 0.423 32.221 31.700 0.164 0.000 0.805 393 K N -0.228 120.235 120.400 0.105 0.000 2.361 393 K HA 0.020 4.342 4.320 0.003 0.000 0.196 393 K C 2.113 178.704 176.600 -0.016 0.000 1.039 393 K CA 0.568 56.881 56.287 0.044 0.000 1.001 393 K CB 0.212 32.727 32.500 0.025 0.000 0.795 393 K HN 0.062 nan 8.250 nan 0.000 0.495 394 K N -0.639 119.738 120.400 -0.039 0.000 2.350 394 K HA 0.105 4.427 4.320 0.003 0.000 0.196 394 K C -0.309 175.966 176.600 -0.542 0.000 1.084 394 K CA 0.258 56.377 56.287 -0.279 0.000 0.967 394 K CB 0.533 32.858 32.500 -0.292 0.000 0.950 394 K HN -0.103 nan 8.250 nan 0.000 0.512 395 Y N -0.696 119.573 120.300 -0.051 0.000 2.662 395 Y HA 0.529 5.081 4.550 0.003 0.000 0.335 395 Y C 0.326 176.056 175.900 -0.282 0.000 1.066 395 Y CA -0.368 57.578 58.100 -0.256 0.000 1.116 395 Y CB 2.226 40.377 38.460 -0.515 0.000 1.308 395 Y HN 0.225 nan 8.280 nan 0.000 0.502 396 G N 0.071 108.731 108.800 -0.233 0.000 2.746 396 G HA2 -0.193 3.769 3.960 0.003 0.000 0.685 396 G HA3 -0.193 3.769 3.960 0.003 0.000 0.685 396 G C 0.299 175.129 174.900 -0.117 0.000 1.350 396 G CA -0.345 44.675 45.100 -0.135 0.000 0.837 396 G HN 1.224 nan 8.290 nan 0.000 0.564 397 L N -2.535 118.548 121.223 -0.232 0.000 2.265 397 L HA 0.347 4.689 4.340 0.003 0.000 0.215 397 L C 1.869 178.487 176.870 -0.421 0.000 1.117 397 L CA 1.511 56.121 54.840 -0.384 0.000 0.782 397 L CB -0.222 41.461 42.059 -0.626 0.000 0.914 397 L HN 0.364 nan 8.230 nan 0.000 0.441 398 F N 1.715 121.656 119.950 -0.016 0.000 2.668 398 F HA 0.301 4.830 4.527 0.003 0.000 0.297 398 F C 1.201 176.994 175.800 -0.011 0.000 1.124 398 F CA -1.224 56.766 58.000 -0.017 0.000 1.353 398 F CB -0.405 38.578 39.000 -0.028 0.000 0.992 398 F HN 0.145 nan 8.300 nan 0.000 0.524 399 R N 1.322 121.879 120.500 0.095 0.000 2.734 399 R HA 0.112 4.454 4.340 0.003 0.000 0.266 399 R C 0.141 176.462 176.300 0.035 0.000 1.044 399 R CA -0.378 55.743 56.100 0.036 0.000 1.128 399 R CB 0.099 30.369 30.300 -0.051 0.000 1.010 399 R HN 0.411 nan 8.270 nan 0.000 0.461 400 E N 1.475 121.682 120.200 0.012 0.000 2.383 400 E HA 0.136 4.488 4.350 0.003 0.000 0.264 400 E C -0.489 176.107 176.600 -0.006 0.000 1.050 400 E CA -0.545 55.861 56.400 0.009 0.000 0.896 400 E CB 0.839 30.538 29.700 -0.001 0.000 0.982 400 E HN 0.773 nan 8.360 nan 0.000 0.424 401 T N 0.000 114.556 114.554 0.003 0.000 3.816 401 T HA 0.000 4.352 4.350 0.003 0.000 0.228 401 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 401 T CB 0.000 68.872 68.868 0.007 0.000 0.612 401 T HN 0.000 nan 8.240 nan 0.000 0.658