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 1osb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSHMVLTRQ DIGRAASYYE XXXXXXXXXX GDASEWQGKG AEELGLSGEV DATA SEQUENCE DSKRFRELLA GNIGEGHRIM RSATRQDSKE RIGLDLTFSA PKSVSLQALV DATA SEQUENCE AGDAEIIKAH DRAVARTLEQ AEARAQARQK IQGKTRIETT GNLVIGKFRH DATA SEQUENCE ETSRERDPQL HTHAVILNMT KRSDGQWRAL KNDEIVKATR YLGAVYNAEL DATA SEQUENCE AHELQKLGYQ LRYGKDGNFD LAHIDRQQIE GFSKRTEQIA EWYAARGLDP DATA SEQUENCE NSVSLEQKQA AKVLSRAKKT SVDREALRAE WQATAKELGI DF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 3.959 125.111 121.223 -0.117 0.000 2.404 2 L HA 0.864 5.205 4.340 0.001 0.000 0.272 2 L C -1.032 175.737 176.870 -0.169 0.000 0.980 2 L CA -0.148 54.518 54.840 -0.290 0.000 0.836 2 L CB 1.697 43.580 42.059 -0.294 0.000 1.238 2 L HN 1.022 nan 8.230 nan 0.000 0.408 3 S N 2.883 118.472 115.700 -0.185 0.000 2.704 3 S HA 0.737 5.207 4.470 0.001 0.000 0.305 3 S C -0.774 173.786 174.600 -0.066 0.000 1.107 3 S CA -0.694 57.434 58.200 -0.120 0.000 0.993 3 S CB 2.060 65.184 63.200 -0.127 0.000 1.110 3 S HN 0.785 nan 8.310 nan 0.000 0.534 4 H N -0.359 118.671 119.070 -0.066 0.000 2.961 4 H HA 0.701 5.257 4.556 0.001 0.000 0.371 4 H C -1.690 173.640 175.328 0.003 0.000 1.190 4 H CA -1.287 54.741 56.048 -0.033 0.000 1.138 4 H CB 1.738 31.483 29.762 -0.028 0.000 1.816 4 H HN 0.717 nan 8.280 nan 0.000 0.551 5 M N 3.106 122.801 119.600 0.160 0.000 2.284 5 M HA 0.207 4.687 4.480 0.001 0.000 0.281 5 M C -1.746 174.642 176.300 0.146 0.000 1.083 5 M CA -0.807 54.555 55.300 0.103 0.000 0.965 5 M CB 2.306 34.939 32.600 0.056 0.000 1.717 5 M HN 0.462 nan 8.290 nan 0.000 0.479 6 V N 5.409 125.405 119.914 0.137 0.000 2.479 6 V HA 0.144 4.265 4.120 0.001 0.000 0.281 6 V C -0.250 175.889 176.094 0.074 0.000 1.031 6 V CA -0.267 62.097 62.300 0.106 0.000 1.038 6 V CB 0.797 32.676 31.823 0.092 0.000 0.981 6 V HN 0.573 nan 8.190 nan 0.000 0.478 7 L N 6.258 127.524 121.223 0.073 0.000 2.289 7 L HA 0.600 4.940 4.340 0.001 0.000 0.285 7 L C 0.602 177.486 176.870 0.024 0.000 1.049 7 L CA 0.543 55.411 54.840 0.048 0.000 0.804 7 L CB 1.701 43.797 42.059 0.062 0.000 1.195 7 L HN 0.916 nan 8.230 nan 0.000 0.428 8 T N -0.273 114.284 114.554 0.005 0.000 2.905 8 T HA 0.432 4.782 4.350 0.001 0.000 0.283 8 T C 1.068 175.755 174.700 -0.023 0.000 1.031 8 T CA -0.698 61.400 62.100 -0.004 0.000 1.002 8 T CB 1.173 70.041 68.868 -0.001 0.000 1.200 8 T HN 0.381 nan 8.240 nan 0.000 0.560 9 R N 0.632 121.118 120.500 -0.023 0.000 2.127 9 R HA -0.134 4.207 4.340 0.001 0.000 0.238 9 R C 2.493 178.769 176.300 -0.041 0.000 1.134 9 R CA 2.254 58.334 56.100 -0.033 0.000 0.975 9 R CB -0.830 29.455 30.300 -0.026 0.000 0.865 9 R HN 0.868 nan 8.270 nan 0.000 0.447 10 Q N -0.908 118.871 119.800 -0.035 0.000 2.515 10 Q HA -0.072 4.268 4.340 0.001 0.000 0.212 10 Q C -0.032 175.935 176.000 -0.054 0.000 0.970 10 Q CA 1.216 56.995 55.803 -0.039 0.000 0.941 10 Q CB 0.267 28.987 28.738 -0.030 0.000 0.998 10 Q HN 0.275 nan 8.270 nan 0.000 0.518 11 D N 0.492 120.854 120.400 -0.063 0.000 2.368 11 D HA 0.096 4.736 4.640 0.001 0.000 0.218 11 D C 1.134 177.357 176.300 -0.128 0.000 1.112 11 D CA -0.109 53.836 54.000 -0.092 0.000 0.834 11 D CB 0.352 41.106 40.800 -0.076 0.000 0.953 11 D HN 0.268 nan 8.370 nan 0.000 0.505 12 I N 1.011 121.516 120.570 -0.108 0.000 2.361 12 I HA -0.130 4.041 4.170 0.001 0.000 0.251 12 I C 2.167 178.204 176.117 -0.133 0.000 1.133 12 I CA 1.248 62.476 61.300 -0.121 0.000 1.413 12 I CB 0.185 38.128 38.000 -0.094 0.000 1.073 12 I HN 0.015 nan 8.210 nan 0.000 0.424 13 G N -0.035 108.691 108.800 -0.123 0.000 2.408 13 G HA2 -0.204 3.757 3.960 0.001 0.000 0.215 13 G HA3 -0.204 3.757 3.960 0.001 0.000 0.215 13 G C 1.800 176.592 174.900 -0.180 0.000 1.156 13 G CA 0.537 45.566 45.100 -0.120 0.000 0.793 13 G HN 0.377 nan 8.290 nan 0.000 0.535 14 R N 0.679 121.035 120.500 -0.239 0.000 2.075 14 R HA 0.141 4.482 4.340 0.001 0.000 0.232 14 R C 2.627 178.448 176.300 -0.798 0.000 1.126 14 R CA 1.477 57.343 56.100 -0.389 0.000 0.963 14 R CB -0.451 29.663 30.300 -0.310 0.000 0.858 14 R HN 0.204 nan 8.270 nan 0.000 0.435 15 A N 0.827 123.254 122.820 -0.655 0.000 1.969 15 A HA 0.034 4.354 4.320 0.001 0.000 0.218 15 A C 2.286 179.697 177.584 -0.288 0.000 1.169 15 A CA 1.391 53.028 52.037 -0.668 0.000 0.635 15 A CB -0.467 18.396 19.000 -0.228 0.000 0.810 15 A HN 0.548 nan 8.150 nan 0.000 0.445 16 A N -0.073 122.655 122.820 -0.155 0.000 2.072 16 A HA 0.084 4.404 4.320 0.001 0.000 0.216 16 A C 2.169 179.729 177.584 -0.041 0.000 1.156 16 A CA 1.534 53.585 52.037 0.023 0.000 0.701 16 A CB -0.584 18.428 19.000 0.020 0.000 0.816 16 A HN 0.937 nan 8.150 nan 0.000 0.458 17 S N -1.666 113.955 115.700 -0.132 0.000 2.671 17 S HA 0.098 4.568 4.470 0.001 0.000 0.220 17 S C 1.181 175.781 174.600 0.001 0.000 0.951 17 S CA -0.126 58.042 58.200 -0.053 0.000 0.932 17 S CB -0.872 62.286 63.200 -0.070 0.000 0.777 17 S HN 0.628 nan 8.310 nan 0.000 0.508 18 Y N -0.026 120.138 120.300 -0.226 0.000 2.475 18 Y HA 0.128 4.679 4.550 0.001 0.000 0.289 18 Y C 0.780 176.494 175.900 -0.309 0.000 1.121 18 Y CA -0.439 57.482 58.100 -0.298 0.000 1.257 18 Y CB 0.092 38.206 38.460 -0.576 0.000 1.026 18 Y HN 0.421 nan 8.280 nan 0.000 0.555 19 Y N 2.796 122.855 120.300 -0.402 0.000 2.537 19 Y HA 0.170 4.720 4.550 0.000 0.000 0.339 19 Y C -0.089 175.856 175.900 0.074 0.000 1.066 19 Y CA 0.157 58.196 58.100 -0.101 0.000 1.357 19 Y CB 0.035 38.455 38.460 -0.067 0.000 1.175 19 Y HN 0.043 nan 8.280 nan 0.000 0.525 32 D N -0.001 120.358 120.400 -0.068 0.000 3.729 32 D HA -0.055 4.586 4.640 0.001 0.000 0.242 32 D C 1.318 177.548 176.300 -0.116 0.000 1.091 32 D CA 1.388 55.341 54.000 -0.078 0.000 1.096 32 D CB -0.605 40.161 40.800 -0.056 0.000 0.901 32 D HN 1.034 nan 8.370 nan 0.000 0.416 33 A N 1.771 124.499 122.820 -0.153 0.000 2.178 33 A HA 0.343 4.663 4.320 0.001 0.000 0.211 33 A C 1.020 178.455 177.584 -0.248 0.000 1.157 33 A CA 1.056 52.969 52.037 -0.207 0.000 0.780 33 A CB 0.269 19.123 19.000 -0.243 0.000 0.828 33 A HN 0.812 nan 8.150 nan 0.000 0.476 34 S N -0.659 114.893 115.700 -0.245 0.000 2.542 34 S HA 0.667 5.137 4.470 0.001 0.000 0.293 34 S C -0.892 173.480 174.600 -0.380 0.000 1.089 34 S CA -0.379 57.606 58.200 -0.358 0.000 0.961 34 S CB 1.956 65.028 63.200 -0.212 0.000 1.062 34 S HN 0.416 nan 8.310 nan 0.000 0.483 35 E N 1.535 121.401 120.200 -0.557 0.000 2.381 35 E HA 0.354 4.704 4.350 0.001 0.000 0.286 35 E C -1.876 174.474 176.600 -0.416 0.000 0.960 35 E CA -0.679 55.486 56.400 -0.391 0.000 0.793 35 E CB 0.778 30.354 29.700 -0.207 0.000 1.225 35 E HN 0.755 nan 8.360 nan 0.000 0.420 36 W N 2.756 123.975 121.300 -0.134 0.000 2.170 36 W HA 0.336 4.996 4.660 0.000 0.000 0.336 36 W C 0.422 176.906 176.519 -0.058 0.000 1.283 36 W CA 0.003 57.298 57.345 -0.084 0.000 1.224 36 W CB 0.998 30.439 29.460 -0.031 0.000 1.132 36 W HN 0.515 nan 8.180 nan 0.000 0.571 37 Q N 1.583 121.549 119.800 0.276 0.000 2.377 37 Q HA 0.624 4.964 4.340 0.001 0.000 0.279 37 Q C -0.522 175.579 176.000 0.168 0.000 1.049 37 Q CA -0.512 55.388 55.803 0.160 0.000 0.825 37 Q CB 2.290 31.074 28.738 0.078 0.000 1.401 37 Q HN 0.768 nan 8.270 nan 0.000 0.404 38 G N 1.927 110.796 108.800 0.115 0.000 2.453 38 G HA2 -0.096 3.865 3.960 0.001 0.000 0.665 38 G HA3 -0.096 3.865 3.960 0.001 0.000 0.665 38 G C -0.487 174.461 174.900 0.080 0.000 1.411 38 G CA -0.291 44.872 45.100 0.105 0.000 0.889 38 G HN 0.620 nan 8.290 nan 0.000 0.651 39 K N 0.371 120.811 120.400 0.067 0.000 2.097 39 K HA -0.040 4.280 4.320 0.001 0.000 0.206 39 K C 2.755 179.398 176.600 0.071 0.000 1.049 39 K CA 1.609 57.925 56.287 0.050 0.000 0.933 39 K CB -0.187 32.330 32.500 0.028 0.000 0.717 39 K HN 0.694 nan 8.250 nan 0.000 0.442 40 G N 1.394 110.260 108.800 0.110 0.000 2.440 40 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 40 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 40 G C 1.630 176.647 174.900 0.195 0.000 1.154 40 G CA 1.128 46.367 45.100 0.232 0.000 0.767 40 G HN 0.367 nan 8.290 nan 0.000 0.552 41 A N 0.742 123.613 122.820 0.084 0.000 1.877 41 A HA -0.019 4.301 4.320 0.001 0.000 0.216 41 A C 2.166 179.700 177.584 -0.083 0.000 1.186 41 A CA 1.940 53.937 52.037 -0.067 0.000 0.620 41 A CB -0.454 18.525 19.000 -0.036 0.000 0.822 41 A HN 0.451 nan 8.150 nan 0.000 0.443 42 E N -0.746 119.449 120.200 -0.009 0.000 2.085 42 E HA -0.237 4.113 4.350 0.001 0.000 0.194 42 E C 2.030 178.630 176.600 0.000 0.000 0.994 42 E CA 1.399 57.794 56.400 -0.009 0.000 0.801 42 E CB -0.121 29.587 29.700 0.015 0.000 0.743 42 E HN 0.721 nan 8.360 nan 0.000 0.453 43 E N 0.491 120.717 120.200 0.044 0.000 2.110 43 E HA -0.129 4.221 4.350 0.001 0.000 0.193 43 E C 1.622 178.264 176.600 0.071 0.000 0.988 43 E CA 0.761 57.210 56.400 0.081 0.000 0.804 43 E CB 0.092 29.884 29.700 0.153 0.000 0.745 43 E HN 0.181 nan 8.360 nan 0.000 0.458 44 L N -1.023 120.211 121.223 0.019 0.000 2.599 44 L HA 0.176 4.516 4.340 0.001 0.000 0.230 44 L C 1.165 177.951 176.870 -0.141 0.000 1.141 44 L CA 0.317 55.098 54.840 -0.098 0.000 0.877 44 L CB -0.006 41.911 42.059 -0.238 0.000 1.009 44 L HN 0.362 nan 8.230 nan 0.000 0.447 45 G N 0.780 109.517 108.800 -0.105 0.000 2.147 45 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 45 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 45 G C 0.047 174.849 174.900 -0.163 0.000 1.005 45 G CA -0.190 44.849 45.100 -0.101 0.000 0.713 45 G HN 0.259 nan 8.290 nan 0.000 0.515 46 L N 1.651 122.706 121.223 -0.279 0.000 2.257 46 L HA 0.667 5.008 4.340 0.001 0.000 0.290 46 L C 0.609 177.315 176.870 -0.275 0.000 1.044 46 L CA 0.061 54.601 54.840 -0.500 0.000 0.810 46 L CB 1.577 42.954 42.059 -1.137 0.000 1.193 46 L HN 0.446 nan 8.230 nan 0.000 0.425 47 S N 1.894 117.574 115.700 -0.035 0.000 2.579 47 S HA 0.928 5.399 4.470 0.001 0.000 0.272 47 S C -0.012 174.750 174.600 0.270 0.000 1.141 47 S CA 0.014 58.301 58.200 0.146 0.000 0.843 47 S CB 2.069 65.308 63.200 0.066 0.000 1.122 47 S HN 1.074 nan 8.310 nan 0.000 0.468 48 G N 1.599 110.530 108.800 0.218 0.000 2.528 48 G HA2 -0.201 3.759 3.960 0.001 0.000 0.262 48 G HA3 -0.201 3.759 3.960 0.001 0.000 0.262 48 G C -0.361 174.618 174.900 0.131 0.000 1.200 48 G CA 0.155 45.339 45.100 0.140 0.000 0.951 48 G HN 1.104 nan 8.290 nan 0.000 0.566 49 E N -0.459 119.787 120.200 0.077 0.000 2.414 49 E HA 0.348 4.698 4.350 0.001 0.000 0.263 49 E C 0.391 176.966 176.600 -0.041 0.000 1.000 49 E CA -0.150 56.247 56.400 -0.004 0.000 0.914 49 E CB 0.826 30.555 29.700 0.049 0.000 0.948 49 E HN 0.434 nan 8.360 nan 0.000 0.444 50 V N 4.377 124.089 119.914 -0.337 0.000 2.439 50 V HA -0.046 4.074 4.120 0.001 0.000 0.271 50 V C 0.055 176.087 176.094 -0.104 0.000 1.040 50 V CA -0.021 61.906 62.300 -0.623 0.000 1.002 50 V CB 0.929 32.113 31.823 -1.066 0.000 1.000 50 V HN 0.674 nan 8.190 nan 0.000 0.477 51 D N 3.836 124.325 120.400 0.149 0.000 2.371 51 D HA 0.069 4.709 4.640 0.001 0.000 0.256 51 D C 1.395 177.687 176.300 -0.012 0.000 1.193 51 D CA 0.572 54.610 54.000 0.065 0.000 0.881 51 D CB 1.351 42.247 40.800 0.161 0.000 1.143 51 D HN 0.575 nan 8.370 nan 0.000 0.473 52 S N 3.935 119.448 115.700 -0.312 0.000 2.428 52 S HA -0.170 4.301 4.470 0.001 0.000 0.230 52 S C 1.710 176.313 174.600 0.004 0.000 1.014 52 S CA 0.749 58.780 58.200 -0.282 0.000 0.957 52 S CB -0.164 62.602 63.200 -0.722 0.000 0.784 52 S HN 0.543 nan 8.310 nan 0.000 0.499 53 K N 0.688 121.085 120.400 -0.005 0.000 2.031 53 K HA -0.001 4.320 4.320 0.001 0.000 0.205 53 K C 2.520 179.172 176.600 0.086 0.000 1.049 53 K CA 1.062 57.368 56.287 0.033 0.000 0.939 53 K CB -0.172 32.335 32.500 0.013 0.000 0.717 53 K HN 0.268 nan 8.250 nan 0.000 0.438 54 R N 0.183 120.768 120.500 0.142 0.000 2.120 54 R HA -0.099 4.241 4.340 0.001 0.000 0.234 54 R C 1.897 178.366 176.300 0.281 0.000 1.123 54 R CA 1.277 57.484 56.100 0.177 0.000 0.975 54 R CB -0.590 29.837 30.300 0.211 0.000 0.866 54 R HN 0.277 nan 8.270 nan 0.000 0.446 55 F N 0.292 120.368 119.950 0.210 0.000 2.146 55 F HA -0.080 4.448 4.527 0.001 0.000 0.298 55 F C 2.048 177.932 175.800 0.140 0.000 1.096 55 F CA 1.257 59.417 58.000 0.266 0.000 1.275 55 F CB -0.016 39.105 39.000 0.202 0.000 1.008 55 F HN -0.061 nan 8.300 nan 0.000 0.480 56 R N 0.460 120.965 120.500 0.007 0.000 2.091 56 R HA -0.184 4.156 4.340 0.001 0.000 0.238 56 R C 2.079 178.308 176.300 -0.118 0.000 1.136 56 R CA 2.035 58.062 56.100 -0.123 0.000 0.959 56 R CB -0.514 29.765 30.300 -0.034 0.000 0.856 56 R HN 0.436 nan 8.270 nan 0.000 0.437 57 E N 0.575 120.745 120.200 -0.050 0.000 2.058 57 E HA -0.193 4.158 4.350 0.001 0.000 0.194 57 E C 2.081 178.629 176.600 -0.086 0.000 0.997 57 E CA 1.158 57.525 56.400 -0.056 0.000 0.801 57 E CB -0.123 29.558 29.700 -0.032 0.000 0.746 57 E HN 0.268 nan 8.360 nan 0.000 0.450 58 L N 0.609 121.784 121.223 -0.080 0.000 2.046 58 L HA -0.201 4.139 4.340 0.001 0.000 0.208 58 L C 2.452 179.238 176.870 -0.140 0.000 1.077 58 L CA 0.797 55.579 54.840 -0.096 0.000 0.747 58 L CB -0.361 41.695 42.059 -0.005 0.000 0.896 58 L HN 0.183 nan 8.230 nan 0.000 0.432 59 L N -0.217 120.853 121.223 -0.257 0.000 2.081 59 L HA -0.227 4.113 4.340 0.001 0.000 0.212 59 L C 2.553 179.338 176.870 -0.141 0.000 1.080 59 L CA 1.250 55.937 54.840 -0.256 0.000 0.754 59 L CB -0.596 41.233 42.059 -0.385 0.000 0.893 59 L HN 0.269 nan 8.230 nan 0.000 0.433 60 A N -0.865 121.882 122.820 -0.121 0.000 2.238 60 A HA 0.263 4.583 4.320 0.001 0.000 0.208 60 A C 1.769 179.317 177.584 -0.060 0.000 1.177 60 A CA 0.784 52.773 52.037 -0.079 0.000 0.804 60 A CB -0.432 18.526 19.000 -0.070 0.000 0.823 60 A HN 0.559 nan 8.150 nan 0.000 0.482 61 G N -0.414 108.346 108.800 -0.067 0.000 2.176 61 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 61 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 61 G C 0.173 175.030 174.900 -0.072 0.000 0.979 61 G CA 0.235 45.302 45.100 -0.055 0.000 0.641 61 G HN 0.701 nan 8.290 nan 0.000 0.530 62 N N 0.575 119.227 118.700 -0.080 0.000 2.508 62 N HA 0.373 5.113 4.740 0.001 0.000 0.253 62 N C 1.604 177.034 175.510 -0.134 0.000 1.145 62 N CA -0.009 52.991 53.050 -0.084 0.000 0.973 62 N CB -0.017 38.433 38.487 -0.061 0.000 1.305 62 N HN 0.453 nan 8.380 nan 0.000 0.506 63 I N 2.802 123.257 120.570 -0.193 0.000 2.761 63 I HA 0.087 4.257 4.170 0.001 0.000 0.261 63 I C 1.127 177.069 176.117 -0.293 0.000 1.198 63 I CA 0.965 62.059 61.300 -0.343 0.000 1.482 63 I CB -0.155 37.504 38.000 -0.568 0.000 1.100 63 I HN 0.684 nan 8.210 nan 0.000 0.445 64 G N 2.079 110.781 108.800 -0.164 0.000 2.569 64 G HA2 -0.370 3.590 3.960 0.001 0.000 0.259 64 G HA3 -0.370 3.590 3.960 0.001 0.000 0.259 64 G C 0.178 175.029 174.900 -0.081 0.000 1.263 64 G CA 0.307 45.350 45.100 -0.096 0.000 0.928 64 G HN 0.965 nan 8.290 nan 0.000 0.572 65 E N -1.398 118.771 120.200 -0.052 0.000 2.149 65 E HA 0.008 4.359 4.350 0.001 0.000 0.191 65 E C 1.093 177.767 176.600 0.124 0.000 1.384 65 E CA 1.258 57.657 56.400 -0.002 0.000 0.698 65 E CB -2.153 27.514 29.700 -0.054 0.000 1.086 65 E HN 2.813 nan 8.360 nan 0.000 0.338 66 G N 0.967 109.828 108.800 0.102 0.000 2.314 66 G HA2 -0.320 3.640 3.960 0.001 0.000 0.292 66 G HA3 -0.320 3.640 3.960 0.001 0.000 0.292 66 G C -0.242 174.742 174.900 0.139 0.000 1.059 66 G CA 0.572 45.734 45.100 0.104 0.000 0.982 66 G HN 0.784 nan 8.290 nan 0.000 0.505 67 H N -0.894 118.156 119.070 -0.032 0.000 2.690 67 H HA 0.455 5.011 4.556 0.000 0.000 0.368 67 H C 0.670 175.981 175.328 -0.028 0.000 1.150 67 H CA -1.088 54.943 56.048 -0.028 0.000 1.174 67 H CB 1.510 31.230 29.762 -0.071 0.000 1.684 67 H HN 0.264 nan 8.280 nan 0.000 0.538 68 R N 1.134 121.665 120.500 0.052 0.000 2.694 68 R HA 0.091 4.432 4.340 0.001 0.000 0.268 68 R C 0.248 176.573 176.300 0.043 0.000 1.061 68 R CA -0.385 55.734 56.100 0.033 0.000 1.133 68 R CB 0.375 30.686 30.300 0.017 0.000 1.020 68 R HN 0.355 nan 8.270 nan 0.000 0.475 69 I N 3.471 124.053 120.570 0.019 0.000 2.618 69 I HA -0.047 4.123 4.170 0.001 0.000 0.284 69 I C 0.968 177.098 176.117 0.021 0.000 1.146 69 I CA 0.721 62.026 61.300 0.008 0.000 1.425 69 I CB 0.017 38.015 38.000 -0.003 0.000 1.383 69 I HN 0.554 nan 8.210 nan 0.000 0.562 70 M N 6.004 125.615 119.600 0.020 0.000 2.202 70 M HA 0.263 4.744 4.480 0.001 0.000 0.316 70 M C 0.702 177.020 176.300 0.030 0.000 1.138 70 M CA -0.148 55.177 55.300 0.041 0.000 1.151 70 M CB 0.309 32.938 32.600 0.048 0.000 1.422 70 M HN 0.455 nan 8.290 nan 0.000 0.471 71 R N -0.993 119.531 120.500 0.040 0.000 3.531 71 R HA -0.135 4.205 4.340 0.001 0.000 0.280 71 R C 0.744 177.057 176.300 0.021 0.000 1.130 71 R CA 0.546 56.665 56.100 0.031 0.000 0.757 71 R CB -2.660 27.657 30.300 0.027 0.000 1.218 71 R HN 0.903 nan 8.270 nan 0.000 0.454 72 S N -1.075 114.638 115.700 0.021 0.000 2.522 72 S HA 0.103 4.573 4.470 0.001 0.000 0.227 72 S C 1.748 176.357 174.600 0.014 0.000 0.986 72 S CA 0.408 58.617 58.200 0.014 0.000 0.929 72 S CB 0.548 63.756 63.200 0.013 0.000 0.769 72 S HN 0.527 nan 8.310 nan 0.000 0.529 73 A N 1.295 124.126 122.820 0.018 0.000 2.259 73 A HA 0.300 4.620 4.320 0.001 0.000 0.208 73 A C 0.877 178.470 177.584 0.015 0.000 1.201 73 A CA 0.001 52.048 52.037 0.017 0.000 0.824 73 A CB -0.733 18.279 19.000 0.020 0.000 0.838 73 A HN 0.432 nan 8.150 nan 0.000 0.485 74 T N 1.746 116.308 114.554 0.015 0.000 2.834 74 T HA 0.236 4.586 4.350 0.001 0.000 0.298 74 T C 0.449 175.154 174.700 0.010 0.000 0.966 74 T CA -0.111 61.997 62.100 0.013 0.000 1.141 74 T CB 0.376 69.251 68.868 0.011 0.000 0.905 74 T HN 0.448 nan 8.240 nan 0.000 0.535 75 R N 2.508 123.014 120.500 0.009 0.000 2.623 75 R HA 0.040 4.381 4.340 0.001 0.000 0.271 75 R C 1.560 177.864 176.300 0.006 0.000 1.043 75 R CA -0.496 55.608 56.100 0.008 0.000 1.083 75 R CB 0.385 30.690 30.300 0.008 0.000 0.974 75 R HN 0.555 nan 8.270 nan 0.000 0.436 76 Q N 1.748 121.551 119.800 0.004 0.000 2.226 76 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 76 Q C 1.007 177.009 176.000 0.003 0.000 0.975 76 Q CA 1.984 57.788 55.803 0.003 0.000 0.866 76 Q CB -0.130 28.610 28.738 0.002 0.000 0.915 76 Q HN 0.732 nan 8.270 nan 0.000 0.440 77 D N -1.393 119.009 120.400 0.004 0.000 2.348 77 D HA 0.013 4.654 4.640 0.001 0.000 0.211 77 D C 0.211 176.514 176.300 0.005 0.000 0.998 77 D CA 0.049 54.051 54.000 0.004 0.000 0.873 77 D CB 0.260 41.063 40.800 0.005 0.000 0.925 77 D HN -0.181 nan 8.370 nan 0.000 0.524 78 S N -0.667 115.037 115.700 0.006 0.000 2.722 78 S HA 0.361 4.831 4.470 0.001 0.000 0.292 78 S C -0.126 174.477 174.600 0.006 0.000 1.135 78 S CA -0.978 57.227 58.200 0.007 0.000 1.003 78 S CB 1.400 64.606 63.200 0.010 0.000 1.067 78 S HN 0.041 nan 8.310 nan 0.000 0.546 79 K N 1.622 122.027 120.400 0.007 0.000 2.172 79 K HA 0.231 4.551 4.320 0.001 0.000 0.276 79 K C -0.111 176.493 176.600 0.007 0.000 1.013 79 K CA -0.373 55.917 56.287 0.005 0.000 0.913 79 K CB 1.004 33.507 32.500 0.005 0.000 1.055 79 K HN 0.583 nan 8.250 nan 0.000 0.461 80 E N 3.132 123.333 120.200 0.002 0.000 2.344 80 E HA -0.012 4.338 4.350 0.001 0.000 0.270 80 E C -0.744 175.859 176.600 0.005 0.000 1.021 80 E CA -0.208 56.194 56.400 0.003 0.000 0.887 80 E CB 0.643 30.341 29.700 -0.004 0.000 0.997 80 E HN 0.288 nan 8.360 nan 0.000 0.429 81 R N 4.611 125.119 120.500 0.013 0.000 2.221 81 R HA 0.211 4.551 4.340 0.001 0.000 0.327 81 R C 0.889 177.199 176.300 0.016 0.000 1.033 81 R CA -0.105 56.007 56.100 0.020 0.000 0.887 81 R CB 0.549 30.869 30.300 0.032 0.000 1.057 81 R HN 0.659 nan 8.270 nan 0.000 0.455 82 I N -1.378 119.197 120.570 0.008 0.000 3.783 82 I HA 0.401 4.571 4.170 0.001 0.000 0.310 82 I C 0.690 176.816 176.117 0.015 0.000 1.274 82 I CA -0.036 61.258 61.300 -0.010 0.000 1.294 82 I CB 0.664 38.636 38.000 -0.047 0.000 1.051 82 I HN 0.622 nan 8.210 nan 0.000 0.435 83 G N 1.324 110.155 108.800 0.052 0.000 2.315 83 G HA2 0.425 4.386 3.960 0.001 0.000 0.294 83 G HA3 0.425 4.386 3.960 0.001 0.000 0.294 83 G C -2.447 172.522 174.900 0.115 0.000 1.300 83 G CA -0.642 44.516 45.100 0.097 0.000 0.843 83 G HN 0.114 nan 8.290 nan 0.000 0.527 84 L N 0.766 122.078 121.223 0.149 0.000 2.406 84 L HA 0.724 5.064 4.340 0.001 0.000 0.272 84 L C -1.305 175.679 176.870 0.191 0.000 0.980 84 L CA -0.714 54.215 54.840 0.149 0.000 0.831 84 L CB 1.965 44.096 42.059 0.119 0.000 1.253 84 L HN 0.559 nan 8.230 nan 0.000 0.406 85 D N 5.399 125.917 120.400 0.196 0.000 2.317 85 D HA 0.316 4.957 4.640 0.001 0.000 0.234 85 D C -1.083 175.316 176.300 0.164 0.000 1.112 85 D CA -0.008 54.124 54.000 0.221 0.000 0.840 85 D CB 0.864 41.806 40.800 0.237 0.000 1.078 85 D HN 0.557 nan 8.370 nan 0.000 0.486 86 L N 3.560 124.866 121.223 0.139 0.000 2.287 86 L HA 0.342 4.682 4.340 0.001 0.000 0.287 86 L C 0.104 176.910 176.870 -0.108 0.000 1.022 86 L CA -0.533 54.282 54.840 -0.041 0.000 0.814 86 L CB 1.793 43.806 42.059 -0.077 0.000 1.217 86 L HN 0.272 nan 8.230 nan 0.000 0.420 87 T N 3.443 117.869 114.554 -0.214 0.000 2.772 87 T HA 0.490 4.841 4.350 0.001 0.000 0.288 87 T C -0.471 174.017 174.700 -0.353 0.000 0.994 87 T CA -0.256 61.765 62.100 -0.133 0.000 0.951 87 T CB 0.373 69.264 68.868 0.037 0.000 0.933 87 T HN 0.084 nan 8.240 nan 0.000 0.447 88 F N 2.048 121.906 119.950 -0.154 0.000 2.391 88 F HA 0.487 5.014 4.527 0.001 0.000 0.359 88 F C 0.896 176.585 175.800 -0.184 0.000 1.122 88 F CA -0.732 57.048 58.000 -0.366 0.000 1.120 88 F CB 1.181 39.775 39.000 -0.675 0.000 1.142 88 F HN 0.351 nan 8.300 nan 0.000 0.483 89 S N 2.239 117.921 115.700 -0.029 0.000 2.478 89 S HA 0.751 5.221 4.470 0.001 0.000 0.312 89 S C -0.082 174.614 174.600 0.159 0.000 1.094 89 S CA -0.849 57.387 58.200 0.061 0.000 1.081 89 S CB 1.510 64.688 63.200 -0.038 0.000 1.007 89 S HN 0.761 nan 8.310 nan 0.000 0.475 90 A N 4.300 127.223 122.820 0.172 0.000 2.366 90 A HA 0.613 4.933 4.320 0.001 0.000 0.249 90 A C -2.453 175.121 177.584 -0.017 0.000 1.084 90 A CA -1.274 50.873 52.037 0.184 0.000 0.794 90 A CB -0.668 18.370 19.000 0.065 0.000 1.034 90 A HN 0.498 nan 8.150 nan 0.000 0.491 91 P HA 0.052 nan 4.420 nan 0.000 0.267 91 P C 0.515 177.705 177.300 -0.184 0.000 1.201 91 P CA -0.033 62.920 63.100 -0.245 0.000 0.775 91 P CB 0.511 31.902 31.700 -0.515 0.000 0.854 92 K N 2.119 122.427 120.400 -0.154 0.000 2.097 92 K HA -0.143 4.177 4.320 0.001 0.000 0.206 92 K C 1.831 178.335 176.600 -0.158 0.000 1.049 92 K CA 2.155 58.357 56.287 -0.142 0.000 0.933 92 K CB -0.924 31.522 32.500 -0.090 0.000 0.717 92 K HN 0.482 nan 8.250 nan 0.000 0.442 93 S N -0.763 114.858 115.700 -0.132 0.000 2.399 93 S HA -0.100 4.370 4.470 0.001 0.000 0.231 93 S C 2.002 176.528 174.600 -0.122 0.000 1.022 93 S CA 1.231 59.372 58.200 -0.099 0.000 0.983 93 S CB -0.615 62.551 63.200 -0.057 0.000 0.803 93 S HN 0.050 nan 8.310 nan 0.000 0.480 94 V N 1.927 121.750 119.914 -0.153 0.000 2.379 94 V HA -0.105 4.016 4.120 0.001 0.000 0.245 94 V C 2.853 178.838 176.094 -0.181 0.000 1.044 94 V CA 1.938 64.145 62.300 -0.154 0.000 1.036 94 V CB -1.140 30.616 31.823 -0.112 0.000 0.664 94 V HN 0.530 nan 8.190 nan 0.000 0.453 95 S N 0.189 115.767 115.700 -0.203 0.000 2.370 95 S HA -0.172 4.299 4.470 0.001 0.000 0.226 95 S C 1.890 176.292 174.600 -0.329 0.000 1.033 95 S CA 1.404 59.448 58.200 -0.259 0.000 1.011 95 S CB -0.361 62.675 63.200 -0.273 0.000 0.852 95 S HN 0.309 nan 8.310 nan 0.000 0.457 96 L N 1.447 122.473 121.223 -0.328 0.000 1.994 96 L HA -0.070 4.270 4.340 0.001 0.000 0.208 96 L C 2.572 179.269 176.870 -0.287 0.000 1.071 96 L CA 1.742 56.372 54.840 -0.350 0.000 0.745 96 L CB -1.226 40.700 42.059 -0.222 0.000 0.892 96 L HN 0.232 nan 8.230 nan 0.000 0.431 97 Q N -0.933 118.762 119.800 -0.175 0.000 2.124 97 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 97 Q C 2.172 178.006 176.000 -0.277 0.000 0.977 97 Q CA 1.853 57.512 55.803 -0.240 0.000 0.850 97 Q CB -0.209 28.428 28.738 -0.167 0.000 0.901 97 Q HN 0.489 nan 8.270 nan 0.000 0.429 98 A N -0.509 122.175 122.820 -0.227 0.000 1.873 98 A HA -0.078 4.242 4.320 0.001 0.000 0.215 98 A C 1.888 179.369 177.584 -0.171 0.000 1.186 98 A CA 1.470 53.403 52.037 -0.174 0.000 0.616 98 A CB -0.413 18.494 19.000 -0.155 0.000 0.823 98 A HN 0.413 nan 8.150 nan 0.000 0.442 99 L N -1.485 119.612 121.223 -0.211 0.000 2.388 99 L HA 0.050 4.391 4.340 0.001 0.000 0.209 99 L C 2.273 179.111 176.870 -0.054 0.000 1.061 99 L CA 0.241 55.013 54.840 -0.113 0.000 0.834 99 L CB -0.134 41.827 42.059 -0.164 0.000 1.029 99 L HN 0.193 nan 8.230 nan 0.000 0.473 100 V N 0.244 120.018 119.914 -0.233 0.000 2.300 100 V HA -0.068 4.052 4.120 0.001 0.000 0.241 100 V C 2.652 178.543 176.094 -0.339 0.000 1.034 100 V CA 1.727 63.925 62.300 -0.169 0.000 1.021 100 V CB -0.774 30.903 31.823 -0.243 0.000 0.662 100 V HN 0.373 nan 8.190 nan 0.000 0.458 101 A N -0.225 122.126 122.820 -0.782 0.000 2.015 101 A HA 0.293 4.613 4.320 0.001 0.000 0.219 101 A C 1.699 179.086 177.584 -0.329 0.000 1.163 101 A CA 1.240 52.818 52.037 -0.765 0.000 0.646 101 A CB -0.822 17.478 19.000 -1.166 0.000 0.806 101 A HN 1.549 nan 8.150 nan 0.000 0.448 102 G N -0.309 108.344 108.800 -0.246 0.000 2.799 102 G HA2 -0.053 3.907 3.960 0.001 0.000 0.271 102 G HA3 -0.053 3.907 3.960 0.001 0.000 0.271 102 G C -0.720 174.124 174.900 -0.093 0.000 1.067 102 G CA 0.185 45.211 45.100 -0.124 0.000 1.251 102 G HN 0.478 nan 8.290 nan 0.000 0.560 103 D N 1.021 121.371 120.400 -0.084 0.000 2.420 103 D HA 0.642 5.283 4.640 0.001 0.000 0.255 103 D C 1.333 177.621 176.300 -0.021 0.000 1.185 103 D CA 0.327 54.308 54.000 -0.033 0.000 0.904 103 D CB 0.849 41.650 40.800 0.002 0.000 1.102 103 D HN 0.603 nan 8.370 nan 0.000 0.534 104 A N 3.919 126.730 122.820 -0.015 0.000 1.958 104 A HA -0.217 4.103 4.320 0.001 0.000 0.221 104 A C 1.837 179.422 177.584 0.003 0.000 1.178 104 A CA 1.294 53.324 52.037 -0.011 0.000 0.642 104 A CB -0.184 18.809 19.000 -0.011 0.000 0.816 104 A HN 0.546 nan 8.150 nan 0.000 0.453 105 E N -0.169 120.043 120.200 0.019 0.000 2.118 105 E HA -0.173 4.177 4.350 0.001 0.000 0.195 105 E C 1.947 178.573 176.600 0.043 0.000 0.992 105 E CA 1.209 57.630 56.400 0.035 0.000 0.804 105 E CB -0.428 29.306 29.700 0.057 0.000 0.741 105 E HN 0.773 nan 8.360 nan 0.000 0.458 106 I N 0.617 121.210 120.570 0.038 0.000 2.252 106 I HA -0.233 3.937 4.170 0.001 0.000 0.245 106 I C 2.414 178.547 176.117 0.027 0.000 1.102 106 I CA 0.683 61.993 61.300 0.016 0.000 1.385 106 I CB -0.182 37.787 38.000 -0.052 0.000 1.064 106 I HN 0.015 nan 8.210 nan 0.000 0.414 107 I N 0.724 121.299 120.570 0.009 0.000 2.208 107 I HA -0.350 3.821 4.170 0.001 0.000 0.245 107 I C 2.585 178.743 176.117 0.068 0.000 1.097 107 I CA 1.543 62.860 61.300 0.027 0.000 1.363 107 I CB -0.286 37.707 38.000 -0.012 0.000 1.051 107 I HN 0.151 nan 8.210 nan 0.000 0.413 108 K N 0.834 121.254 120.400 0.034 0.000 2.057 108 K HA -0.203 4.118 4.320 0.001 0.000 0.207 108 K C 2.178 178.793 176.600 0.025 0.000 1.049 108 K CA 1.541 57.841 56.287 0.021 0.000 0.931 108 K CB -0.177 32.328 32.500 0.009 0.000 0.714 108 K HN 0.320 nan 8.250 nan 0.000 0.440 109 A N 0.299 123.141 122.820 0.037 0.000 1.908 109 A HA -0.251 4.069 4.320 0.001 0.000 0.218 109 A C 1.970 179.577 177.584 0.039 0.000 1.181 109 A CA 2.103 54.157 52.037 0.028 0.000 0.627 109 A CB -1.010 18.009 19.000 0.032 0.000 0.818 109 A HN 0.635 nan 8.150 nan 0.000 0.445 110 H N 0.245 119.316 119.070 0.001 0.000 2.319 110 H HA -0.152 4.405 4.556 0.001 0.000 0.299 110 H C 1.524 176.880 175.328 0.048 0.000 1.092 110 H CA 2.160 58.241 56.048 0.055 0.000 1.302 110 H CB -0.188 29.616 29.762 0.069 0.000 1.373 110 H HN 0.399 nan 8.280 nan 0.000 0.497 111 D N 0.022 120.379 120.400 -0.070 0.000 2.149 111 D HA -0.126 4.514 4.640 0.001 0.000 0.198 111 D C 2.322 178.521 176.300 -0.169 0.000 0.990 111 D CA 0.985 54.891 54.000 -0.157 0.000 0.839 111 D CB -0.194 40.572 40.800 -0.057 0.000 0.948 111 D HN 0.429 nan 8.370 nan 0.000 0.460 112 R N 0.373 120.812 120.500 -0.102 0.000 2.073 112 R HA 0.029 4.370 4.340 0.001 0.000 0.229 112 R C 2.294 178.533 176.300 -0.102 0.000 1.120 112 R CA 0.996 57.047 56.100 -0.082 0.000 0.967 112 R CB -0.232 30.045 30.300 -0.038 0.000 0.862 112 R HN 0.091 nan 8.270 nan 0.000 0.436 113 A N 0.758 123.510 122.820 -0.112 0.000 1.883 113 A HA -0.156 4.164 4.320 0.001 0.000 0.217 113 A C 2.343 179.869 177.584 -0.097 0.000 1.186 113 A CA 1.656 53.630 52.037 -0.104 0.000 0.624 113 A CB -0.706 18.157 19.000 -0.229 0.000 0.822 113 A HN 0.125 nan 8.150 nan 0.000 0.444 114 V N -0.179 119.571 119.914 -0.273 0.000 2.255 114 V HA -0.285 3.836 4.120 0.001 0.000 0.247 114 V C 3.088 178.910 176.094 -0.453 0.000 1.051 114 V CA 2.152 64.039 62.300 -0.688 0.000 1.018 114 V CB -1.378 29.959 31.823 -0.809 0.000 0.641 114 V HN 0.651 nan 8.190 nan 0.000 0.445 115 A N -0.123 122.539 122.820 -0.263 0.000 1.883 115 A HA -0.260 4.060 4.320 0.001 0.000 0.217 115 A C 2.366 179.895 177.584 -0.092 0.000 1.186 115 A CA 2.072 54.021 52.037 -0.147 0.000 0.624 115 A CB -0.575 18.366 19.000 -0.099 0.000 0.822 115 A HN 0.512 nan 8.150 nan 0.000 0.444 116 R N -1.097 119.355 120.500 -0.080 0.000 2.120 116 R HA -0.085 4.256 4.340 0.001 0.000 0.234 116 R C 2.204 178.496 176.300 -0.013 0.000 1.123 116 R CA 1.711 57.790 56.100 -0.035 0.000 0.975 116 R CB -0.654 29.628 30.300 -0.030 0.000 0.866 116 R HN 0.567 nan 8.270 nan 0.000 0.446 117 T N 1.552 116.086 114.554 -0.033 0.000 2.777 117 T HA -0.034 4.316 4.350 0.001 0.000 0.266 117 T C 1.874 176.626 174.700 0.086 0.000 1.040 117 T CA 0.853 62.981 62.100 0.045 0.000 1.141 117 T CB -0.074 68.856 68.868 0.103 0.000 0.868 117 T HN 0.134 nan 8.240 nan 0.000 0.444 118 L N 0.733 121.973 121.223 0.027 0.000 2.191 118 L HA -0.069 4.271 4.340 0.001 0.000 0.212 118 L C 2.668 179.586 176.870 0.081 0.000 1.103 118 L CA 1.206 56.097 54.840 0.087 0.000 0.769 118 L CB -0.541 41.548 42.059 0.049 0.000 0.908 118 L HN 0.345 nan 8.230 nan 0.000 0.438 119 E N -0.283 119.948 120.200 0.051 0.000 2.110 119 E HA -0.248 4.103 4.350 0.001 0.000 0.193 119 E C 2.236 178.880 176.600 0.074 0.000 0.988 119 E CA 1.054 57.487 56.400 0.054 0.000 0.804 119 E CB 0.008 29.729 29.700 0.034 0.000 0.745 119 E HN 0.560 nan 8.360 nan 0.000 0.458 120 Q N -0.146 119.711 119.800 0.095 0.000 2.123 120 Q HA -0.078 4.262 4.340 0.001 0.000 0.199 120 Q C 2.265 178.350 176.000 0.142 0.000 0.966 120 Q CA 0.958 56.841 55.803 0.133 0.000 0.845 120 Q CB -0.060 28.788 28.738 0.184 0.000 0.907 120 Q HN 0.204 nan 8.270 nan 0.000 0.439 121 A N 1.536 124.445 122.820 0.148 0.000 1.883 121 A HA -0.281 4.040 4.320 0.001 0.000 0.217 121 A C 1.925 179.572 177.584 0.105 0.000 1.186 121 A CA 1.825 53.944 52.037 0.138 0.000 0.624 121 A CB -0.613 18.485 19.000 0.163 0.000 0.822 121 A HN 0.456 nan 8.150 nan 0.000 0.444 122 E N -0.152 120.106 120.200 0.098 0.000 2.085 122 E HA -0.143 4.207 4.350 0.001 0.000 0.194 122 E C 2.053 178.689 176.600 0.060 0.000 0.994 122 E CA 1.127 57.575 56.400 0.080 0.000 0.801 122 E CB -0.311 29.434 29.700 0.075 0.000 0.743 122 E HN 0.534 nan 8.360 nan 0.000 0.453 123 A N 0.904 123.759 122.820 0.059 0.000 2.084 123 A HA -0.173 4.147 4.320 0.001 0.000 0.221 123 A C 1.925 179.529 177.584 0.034 0.000 1.161 123 A CA 1.427 53.489 52.037 0.042 0.000 0.653 123 A CB -0.402 18.625 19.000 0.046 0.000 0.802 123 A HN 0.209 nan 8.150 nan 0.000 0.457 124 R N -0.547 119.980 120.500 0.044 0.000 2.359 124 R HA 0.361 4.701 4.340 0.001 0.000 0.231 124 R C 0.503 176.822 176.300 0.030 0.000 0.913 124 R CA 0.269 56.388 56.100 0.032 0.000 1.075 124 R CB 0.058 30.381 30.300 0.038 0.000 1.087 124 R HN 0.397 nan 8.270 nan 0.000 0.515 125 A N 1.548 124.389 122.820 0.036 0.000 2.488 125 A HA 0.140 4.460 4.320 0.001 0.000 0.249 125 A C -0.104 177.491 177.584 0.019 0.000 1.083 125 A CA 0.362 52.421 52.037 0.036 0.000 0.768 125 A CB 0.355 19.381 19.000 0.044 0.000 1.017 125 A HN 0.234 nan 8.150 nan 0.000 0.496 126 Q N -0.333 119.479 119.800 0.020 0.000 2.544 126 Q HA 0.749 5.089 4.340 0.001 0.000 0.291 126 Q C -0.685 175.323 176.000 0.013 0.000 1.068 126 Q CA -0.648 55.160 55.803 0.009 0.000 0.785 126 Q CB 2.550 31.292 28.738 0.008 0.000 1.481 126 Q HN 1.080 nan 8.270 nan 0.000 0.430 127 A N 0.715 123.537 122.820 0.004 0.000 2.583 127 A HA 0.854 5.174 4.320 0.001 0.000 0.289 127 A C -1.526 176.061 177.584 0.004 0.000 1.151 127 A CA -0.690 51.352 52.037 0.008 0.000 0.695 127 A CB 1.581 20.581 19.000 0.001 0.000 1.290 127 A HN 0.623 nan 8.150 nan 0.000 0.419 128 R N -0.192 120.314 120.500 0.009 0.000 2.828 128 R HA 0.736 5.076 4.340 0.001 0.000 0.264 128 R C -0.650 175.653 176.300 0.004 0.000 1.022 128 R CA -0.487 55.617 56.100 0.006 0.000 1.021 128 R CB 1.708 32.014 30.300 0.010 0.000 1.163 128 R HN 0.775 nan 8.270 nan 0.000 0.494 129 Q N 0.838 120.638 119.800 0.001 0.000 2.315 129 Q HA 0.296 4.636 4.340 0.001 0.000 0.273 129 Q C -1.555 174.446 176.000 0.001 0.000 1.053 129 Q CA -0.771 55.032 55.803 0.001 0.000 0.817 129 Q CB 1.935 30.670 28.738 -0.005 0.000 1.326 129 Q HN 0.390 nan 8.270 nan 0.000 0.423 130 K N 4.719 125.121 120.400 0.003 0.000 2.347 130 K HA 0.396 4.717 4.320 0.001 0.000 0.262 130 K C -1.280 175.321 176.600 0.001 0.000 1.052 130 K CA -0.468 55.821 56.287 0.003 0.000 0.946 130 K CB 0.642 33.145 32.500 0.005 0.000 1.220 130 K HN 0.652 nan 8.250 nan 0.000 0.450 131 I N 4.252 124.822 120.570 -0.001 0.000 2.354 131 I HA 0.111 4.281 4.170 0.001 0.000 0.286 131 I C 0.220 176.337 176.117 -0.001 0.000 1.007 131 I CA 0.306 61.605 61.300 -0.002 0.000 1.167 131 I CB 1.098 39.095 38.000 -0.004 0.000 1.320 131 I HN 0.924 nan 8.210 nan 0.000 0.458 132 Q N 4.795 124.595 119.800 -0.001 0.000 2.217 132 Q HA -0.217 4.124 4.340 0.001 0.000 0.170 132 Q C 0.849 176.849 176.000 0.000 0.000 0.597 132 Q CA 2.039 57.842 55.803 -0.001 0.000 1.426 132 Q CB -1.486 27.251 28.738 -0.001 0.000 1.504 132 Q HN 1.383 nan 8.270 nan 0.000 0.860 133 G N -1.241 107.559 108.800 0.001 0.000 2.672 133 G HA2 -0.154 3.806 3.960 0.001 0.000 0.197 133 G HA3 -0.154 3.806 3.960 0.001 0.000 0.197 133 G C -0.541 174.360 174.900 0.001 0.000 0.995 133 G CA -0.218 44.882 45.100 0.001 0.000 0.754 133 G HN 0.300 nan 8.290 nan 0.000 0.505 134 K N 1.843 122.243 120.400 0.000 0.000 2.264 134 K HA 0.568 4.888 4.320 0.001 0.000 0.277 134 K C -0.647 175.954 176.600 0.000 0.000 1.067 134 K CA -0.507 55.780 56.287 0.000 0.000 0.900 134 K CB 1.412 33.912 32.500 -0.001 0.000 1.124 134 K HN -0.022 nan 8.250 nan 0.000 0.469 135 T N 3.528 118.083 114.554 0.001 0.000 2.853 135 T HA 0.066 4.416 4.350 0.001 0.000 0.298 135 T C -0.115 174.585 174.700 0.000 0.000 0.978 135 T CA -0.022 62.079 62.100 0.002 0.000 1.152 135 T CB 0.299 69.169 68.868 0.004 0.000 0.914 135 T HN 0.486 nan 8.240 nan 0.000 0.539 136 R N 2.848 123.348 120.500 -0.001 0.000 2.561 136 R HA 0.519 4.859 4.340 0.001 0.000 0.297 136 R C -0.827 175.472 176.300 -0.003 0.000 0.969 136 R CA -0.736 55.362 56.100 -0.003 0.000 0.879 136 R CB 0.944 31.241 30.300 -0.005 0.000 1.178 136 R HN 0.585 nan 8.270 nan 0.000 0.445 137 I N 3.993 124.561 120.570 -0.003 0.000 2.371 137 I HA 0.159 4.330 4.170 0.001 0.000 0.290 137 I C 0.050 176.163 176.117 -0.007 0.000 1.028 137 I CA 0.045 61.343 61.300 -0.003 0.000 1.345 137 I CB 1.228 39.226 38.000 -0.002 0.000 1.407 137 I HN 0.475 nan 8.210 nan 0.000 0.501 138 E N 4.224 124.418 120.200 -0.010 0.000 2.207 138 E HA 0.399 4.749 4.350 0.001 0.000 0.270 138 E C -0.897 175.695 176.600 -0.014 0.000 0.927 138 E CA -0.883 55.508 56.400 -0.015 0.000 0.799 138 E CB 1.693 31.380 29.700 -0.023 0.000 1.172 138 E HN 0.390 nan 8.360 nan 0.000 0.404 139 T N 1.888 116.433 114.554 -0.015 0.000 2.747 139 T HA 0.085 4.435 4.350 0.001 0.000 0.301 139 T C 1.250 175.937 174.700 -0.021 0.000 0.952 139 T CA -0.274 61.818 62.100 -0.013 0.000 0.983 139 T CB 0.541 69.403 68.868 -0.010 0.000 0.930 139 T HN 0.640 nan 8.240 nan 0.000 0.494 140 T N 0.316 114.855 114.554 -0.025 0.000 2.937 140 T HA 0.198 4.549 4.350 0.001 0.000 0.260 140 T C 1.898 176.577 174.700 -0.036 0.000 1.051 140 T CA 0.628 62.702 62.100 -0.045 0.000 1.141 140 T CB -0.361 68.470 68.868 -0.063 0.000 0.879 140 T HN 0.888 nan 8.240 nan 0.000 0.459 141 G N 3.026 111.819 108.800 -0.012 0.000 2.198 141 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 141 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 141 G C -0.172 174.731 174.900 0.004 0.000 1.025 141 G CA 0.232 45.332 45.100 0.001 0.000 0.769 141 G HN 1.091 nan 8.290 nan 0.000 0.507 142 N N -0.741 117.960 118.700 0.002 0.000 2.287 142 N HA 0.725 5.466 4.740 0.001 0.000 0.289 142 N C -0.847 174.703 175.510 0.067 0.000 1.066 142 N CA -0.847 52.215 53.050 0.020 0.000 0.841 142 N CB 2.268 40.739 38.487 -0.027 0.000 1.599 142 N HN 0.219 nan 8.380 nan 0.000 0.476 143 L N 0.432 121.720 121.223 0.109 0.000 2.376 143 L HA 0.592 4.933 4.340 0.001 0.000 0.258 143 L C -0.806 176.178 176.870 0.190 0.000 1.013 143 L CA -1.267 53.667 54.840 0.156 0.000 0.822 143 L CB 2.531 44.678 42.059 0.146 0.000 1.388 143 L HN 0.286 nan 8.230 nan 0.000 0.413 144 V N 2.813 122.861 119.914 0.224 0.000 2.350 144 V HA 0.503 4.623 4.120 0.001 0.000 0.285 144 V C -0.313 175.976 176.094 0.326 0.000 1.014 144 V CA -0.229 62.211 62.300 0.234 0.000 0.831 144 V CB 1.445 33.369 31.823 0.167 0.000 1.000 144 V HN 0.429 nan 8.190 nan 0.000 0.433 145 I N 3.654 124.450 120.570 0.377 0.000 2.498 145 I HA 0.669 4.839 4.170 0.001 0.000 0.290 145 I C 0.615 176.945 176.117 0.354 0.000 1.032 145 I CA -0.521 60.992 61.300 0.356 0.000 1.073 145 I CB 2.189 40.326 38.000 0.227 0.000 1.251 145 I HN 0.657 nan 8.210 nan 0.000 0.426 146 G N 5.099 114.017 108.800 0.197 0.000 2.335 146 G HA2 0.538 4.498 3.960 0.001 0.000 0.314 146 G HA3 0.538 4.498 3.960 0.001 0.000 0.314 146 G C -0.689 173.842 174.900 -0.615 0.000 1.129 146 G CA -0.569 44.240 45.100 -0.485 0.000 0.912 146 G HN 0.523 nan 8.290 nan 0.000 0.443 147 K N 1.759 121.671 120.400 -0.813 0.000 2.206 147 K HA 0.475 4.795 4.320 0.001 0.000 0.264 147 K C -1.393 174.700 176.600 -0.845 0.000 0.967 147 K CA -0.406 55.557 56.287 -0.538 0.000 0.844 147 K CB 1.947 34.279 32.500 -0.280 0.000 1.099 147 K HN 0.399 nan 8.250 nan 0.000 0.441 148 F N 1.888 121.778 119.950 -0.100 0.000 2.496 148 F HA 0.354 4.882 4.527 0.001 0.000 0.341 148 F C 0.275 175.914 175.800 -0.268 0.000 1.134 148 F CA -0.893 57.004 58.000 -0.172 0.000 0.968 148 F CB 1.493 40.497 39.000 0.008 0.000 1.205 148 F HN 0.283 nan 8.300 nan 0.000 0.436 149 R N 3.589 123.928 120.500 -0.268 0.000 2.308 149 R HA 0.395 4.735 4.340 0.001 0.000 0.305 149 R C -0.809 175.114 176.300 -0.628 0.000 1.053 149 R CA -0.268 55.642 56.100 -0.317 0.000 0.957 149 R CB 0.514 30.700 30.300 -0.191 0.000 1.022 149 R HN 0.670 nan 8.270 nan 0.000 0.461 150 H N 2.208 121.023 119.070 -0.426 0.000 2.855 150 H HA 0.219 4.775 4.556 0.001 0.000 0.363 150 H C -0.267 174.805 175.328 -0.427 0.000 1.185 150 H CA -0.622 55.148 56.048 -0.463 0.000 1.174 150 H CB 2.298 31.711 29.762 -0.582 0.000 1.857 150 H HN 0.693 nan 8.280 nan 0.000 0.565 151 E N -0.072 120.117 120.200 -0.017 0.000 2.603 151 E HA 0.072 4.422 4.350 0.001 0.000 0.224 151 E C -0.231 176.469 176.600 0.166 0.000 0.896 151 E CA 0.087 56.515 56.400 0.046 0.000 1.224 151 E CB 1.281 31.029 29.700 0.080 0.000 1.206 151 E HN 0.606 nan 8.360 nan 0.000 0.576 152 T N -0.798 113.905 114.554 0.249 0.000 2.907 152 T HA 0.516 4.867 4.350 0.001 0.000 0.292 152 T C 0.147 174.976 174.700 0.215 0.000 1.043 152 T CA -0.846 61.412 62.100 0.263 0.000 1.003 152 T CB 1.900 70.959 68.868 0.317 0.000 1.084 152 T HN -0.018 nan 8.240 nan 0.000 0.483 153 S N 1.316 117.091 115.700 0.125 0.000 2.632 153 S HA 0.373 4.843 4.470 0.001 0.000 0.267 153 S C 1.312 175.947 174.600 0.057 0.000 1.276 153 S CA -0.724 57.501 58.200 0.041 0.000 0.998 153 S CB 1.052 64.252 63.200 -0.001 0.000 0.953 153 S HN 0.740 nan 8.310 nan 0.000 0.547 154 R N 0.756 121.264 120.500 0.012 0.000 2.198 154 R HA -0.107 4.233 4.340 0.001 0.000 0.258 154 R C 1.317 177.636 176.300 0.032 0.000 1.173 154 R CA 1.913 58.021 56.100 0.013 0.000 0.991 154 R CB -0.402 29.886 30.300 -0.020 0.000 0.879 154 R HN 0.700 nan 8.270 nan 0.000 0.460 155 E N -0.119 120.107 120.200 0.043 0.000 2.465 155 E HA 0.112 4.463 4.350 0.001 0.000 0.195 155 E C -0.160 176.508 176.600 0.114 0.000 1.028 155 E CA -0.082 56.353 56.400 0.059 0.000 0.899 155 E CB 0.563 30.287 29.700 0.040 0.000 1.032 155 E HN 0.127 nan 8.360 nan 0.000 0.468 156 R N 0.365 120.955 120.500 0.150 0.000 3.936 156 R HA -0.119 4.221 4.340 0.001 0.000 0.366 156 R C -0.377 176.182 176.300 0.433 0.000 1.158 156 R CA 0.501 56.755 56.100 0.257 0.000 0.969 156 R CB -2.350 28.075 30.300 0.208 0.000 1.504 156 R HN 0.184 nan 8.270 nan 0.000 0.538 157 D N 1.596 122.151 120.400 0.258 0.000 2.344 157 D HA 0.249 4.889 4.640 0.001 0.000 0.244 157 D C -2.130 174.107 176.300 -0.105 0.000 1.134 157 D CA -1.602 52.484 54.000 0.143 0.000 0.930 157 D CB 0.602 41.450 40.800 0.080 0.000 1.175 157 D HN -0.097 nan 8.370 nan 0.000 0.437 158 P HA 0.114 nan 4.420 nan 0.000 0.267 158 P C -0.710 176.357 177.300 -0.389 0.000 1.209 158 P CA 0.145 62.693 63.100 -0.920 0.000 0.763 158 P CB 0.426 31.301 31.700 -1.375 0.000 0.816 159 Q N 3.419 123.101 119.800 -0.196 0.000 3.345 159 Q HA 0.300 4.640 4.340 0.001 0.000 0.204 159 Q C -1.844 174.192 176.000 0.060 0.000 0.847 159 Q CA -0.471 55.292 55.803 -0.065 0.000 0.780 159 Q CB -0.100 28.623 28.738 -0.024 0.000 1.426 159 Q HN 0.188 nan 8.270 nan 0.000 0.460 160 L N 5.857 127.023 121.223 -0.094 0.000 2.530 160 L HA 0.392 4.732 4.340 0.001 0.000 0.273 160 L C -0.996 175.772 176.870 -0.170 0.000 1.141 160 L CA 0.804 55.522 54.840 -0.204 0.000 0.905 160 L CB -0.189 41.663 42.059 -0.345 0.000 1.202 160 L HN 0.703 nan 8.230 nan 0.000 0.473 161 H N 1.660 120.587 119.070 -0.240 0.000 3.046 161 H HA 0.569 5.125 4.556 0.001 0.000 0.361 161 H C -1.407 173.886 175.328 -0.058 0.000 1.235 161 H CA -0.898 55.069 56.048 -0.134 0.000 1.146 161 H CB 1.263 30.927 29.762 -0.163 0.000 1.859 161 H HN 0.376 nan 8.280 nan 0.000 0.548 162 T N 2.603 117.204 114.554 0.078 0.000 2.841 162 T HA 0.210 4.561 4.350 0.001 0.000 0.285 162 T C -0.670 174.041 174.700 0.019 0.000 0.991 162 T CA -0.699 61.415 62.100 0.024 0.000 0.966 162 T CB 0.711 69.664 68.868 0.141 0.000 0.962 162 T HN 0.475 nan 8.240 nan 0.000 0.438 163 H N 2.019 121.189 119.070 0.166 0.000 2.782 163 H HA 0.471 5.028 4.556 0.001 0.000 0.285 163 H C 0.068 175.535 175.328 0.232 0.000 1.093 163 H CA -0.491 55.625 56.048 0.113 0.000 1.410 163 H CB 0.674 30.328 29.762 -0.180 0.000 1.439 163 H HN 0.703 nan 8.280 nan 0.000 0.469 164 A N 5.034 128.070 122.820 0.359 0.000 2.366 164 A HA 0.326 4.646 4.320 0.001 0.000 0.322 164 A C 0.143 177.935 177.584 0.347 0.000 1.397 164 A CA -0.652 51.576 52.037 0.319 0.000 0.984 164 A CB -0.069 19.164 19.000 0.388 0.000 1.149 164 A HN 0.458 nan 8.150 nan 0.000 0.540 165 V N 5.235 125.403 119.914 0.424 0.000 2.372 165 V HA 0.135 4.255 4.120 0.001 0.000 0.261 165 V C 0.235 176.575 176.094 0.410 0.000 1.055 165 V CA 0.102 62.692 62.300 0.483 0.000 0.930 165 V CB 0.221 32.497 31.823 0.754 0.000 1.031 165 V HN 0.708 nan 8.190 nan 0.000 0.479 166 I N 6.319 127.076 120.570 0.310 0.000 2.337 166 I HA 0.215 4.385 4.170 0.001 0.000 0.291 166 I C 0.172 176.436 176.117 0.246 0.000 1.046 166 I CA -0.170 61.288 61.300 0.264 0.000 1.324 166 I CB 0.844 38.966 38.000 0.203 0.000 1.409 166 I HN 0.420 nan 8.210 nan 0.000 0.494 167 L N 6.491 127.872 121.223 0.263 0.000 2.452 167 L HA 0.085 4.426 4.340 0.001 0.000 0.267 167 L C 1.181 178.142 176.870 0.151 0.000 1.188 167 L CA 0.253 55.210 54.840 0.195 0.000 0.821 167 L CB 0.044 42.223 42.059 0.199 0.000 1.102 167 L HN 0.603 nan 8.230 nan 0.000 0.470 168 N N 4.757 123.521 118.700 0.106 0.000 3.124 168 N HA 0.319 5.059 4.740 0.001 0.000 0.284 168 N C -1.233 174.345 175.510 0.114 0.000 1.209 168 N CA -0.214 52.895 53.050 0.099 0.000 1.149 168 N CB 0.109 38.638 38.487 0.070 0.000 1.434 168 N HN 0.506 nan 8.380 nan 0.000 0.529 169 M N -0.912 118.787 119.600 0.164 0.000 2.449 169 M HA 0.313 4.793 4.480 0.001 0.000 0.291 169 M C -1.616 174.884 176.300 0.334 0.000 1.148 169 M CA -0.871 54.582 55.300 0.255 0.000 0.925 169 M CB 2.104 34.834 32.600 0.218 0.000 1.767 169 M HN -0.083 nan 8.290 nan 0.000 0.503 170 T N 0.462 115.221 114.554 0.342 0.000 2.889 170 T HA 0.451 4.801 4.350 0.001 0.000 0.315 170 T C -2.028 172.554 174.700 -0.196 0.000 1.291 170 T CA -0.725 61.456 62.100 0.135 0.000 1.028 170 T CB 2.526 71.426 68.868 0.054 0.000 1.235 170 T HN 0.845 nan 8.240 nan 0.000 0.491 171 K N 3.240 123.240 120.400 -0.667 0.000 2.211 171 K HA 0.458 4.779 4.320 0.001 0.000 0.275 171 K C 0.301 176.635 176.600 -0.443 0.000 1.024 171 K CA -0.670 55.039 56.287 -0.963 0.000 0.887 171 K CB 0.700 32.387 32.500 -1.355 0.000 1.084 171 K HN 0.547 nan 8.250 nan 0.000 0.463 172 R N 0.629 120.937 120.500 -0.319 0.000 2.726 172 R HA -0.008 4.332 4.340 0.001 0.000 0.272 172 R C 1.617 177.819 176.300 -0.163 0.000 1.097 172 R CA 0.322 56.316 56.100 -0.177 0.000 1.198 172 R CB 0.628 30.862 30.300 -0.110 0.000 1.114 172 R HN 0.855 nan 8.270 nan 0.000 0.550 173 S N 0.167 115.803 115.700 -0.106 0.000 2.419 173 S HA -0.168 4.302 4.470 0.001 0.000 0.235 173 S C 1.136 175.691 174.600 -0.075 0.000 1.019 173 S CA 1.687 59.836 58.200 -0.084 0.000 0.982 173 S CB -0.287 62.879 63.200 -0.057 0.000 0.789 173 S HN 0.768 nan 8.310 nan 0.000 0.490 174 D N 0.213 120.572 120.400 -0.069 0.000 2.363 174 D HA 0.274 4.915 4.640 0.001 0.000 0.226 174 D C 1.449 177.717 176.300 -0.053 0.000 1.020 174 D CA 0.691 54.661 54.000 -0.050 0.000 0.892 174 D CB -0.674 40.105 40.800 -0.035 0.000 0.900 174 D HN 0.655 nan 8.370 nan 0.000 0.531 175 G N -0.750 107.994 108.800 -0.092 0.000 2.179 175 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 175 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 175 G C 0.052 174.898 174.900 -0.091 0.000 0.990 175 G CA -0.172 44.874 45.100 -0.089 0.000 0.646 175 G HN 0.414 nan 8.290 nan 0.000 0.517 176 Q N -0.144 119.600 119.800 -0.094 0.000 2.267 176 Q HA 0.564 4.904 4.340 0.001 0.000 0.255 176 Q C -0.395 175.560 176.000 -0.075 0.000 0.923 176 Q CA -0.487 55.307 55.803 -0.015 0.000 0.925 176 Q CB 0.340 29.083 28.738 0.008 0.000 1.195 176 Q HN 0.364 nan 8.270 nan 0.000 0.417 177 W N 3.344 124.694 121.300 0.084 0.000 2.316 177 W HA 0.516 5.176 4.660 0.000 0.000 0.311 177 W C 0.265 176.814 176.519 0.050 0.000 1.217 177 W CA -0.189 57.195 57.345 0.066 0.000 1.199 177 W CB 0.926 30.435 29.460 0.083 0.000 1.202 177 W HN 0.420 nan 8.180 nan 0.000 0.528 178 R N 1.612 122.268 120.500 0.261 0.000 2.764 178 R HA 0.648 4.988 4.340 0.001 0.000 0.270 178 R C -0.556 175.834 176.300 0.150 0.000 1.014 178 R CA -0.997 55.201 56.100 0.163 0.000 0.904 178 R CB 1.292 31.644 30.300 0.086 0.000 1.236 178 R HN 0.511 nan 8.270 nan 0.000 0.466 179 A N 1.435 124.320 122.820 0.108 0.000 2.561 179 A HA 0.127 4.447 4.320 0.001 0.000 0.234 179 A C -0.452 177.181 177.584 0.082 0.000 1.055 179 A CA 0.084 52.175 52.037 0.090 0.000 0.756 179 A CB -0.077 18.961 19.000 0.065 0.000 0.986 179 A HN 0.570 nan 8.150 nan 0.000 0.505 180 L N 1.873 123.147 121.223 0.085 0.000 2.360 180 L HA 0.242 4.582 4.340 0.001 0.000 0.276 180 L C 0.714 177.616 176.870 0.053 0.000 1.121 180 L CA 0.291 55.175 54.840 0.073 0.000 0.845 180 L CB 0.447 42.558 42.059 0.087 0.000 1.143 180 L HN 0.664 nan 8.230 nan 0.000 0.452 181 K N 4.991 125.416 120.400 0.040 0.000 2.315 181 K HA 0.082 4.402 4.320 0.001 0.000 0.291 181 K C 0.855 177.472 176.600 0.028 0.000 1.074 181 K CA 0.162 56.467 56.287 0.030 0.000 0.936 181 K CB 0.083 32.595 32.500 0.021 0.000 1.049 181 K HN 0.894 nan 8.250 nan 0.000 0.471 182 N N 2.635 121.351 118.700 0.027 0.000 2.398 182 N HA -0.101 4.640 4.740 0.001 0.000 0.188 182 N C -0.157 175.354 175.510 0.002 0.000 1.122 182 N CA -0.119 52.943 53.050 0.021 0.000 0.866 182 N CB 0.297 38.799 38.487 0.026 0.000 0.970 182 N HN 0.461 nan 8.380 nan 0.000 0.462 183 D N 2.271 122.673 120.400 0.003 0.000 2.133 183 D HA -0.208 4.432 4.640 0.001 0.000 0.192 183 D C 1.701 177.994 176.300 -0.012 0.000 1.001 183 D CA 1.424 55.422 54.000 -0.004 0.000 0.844 183 D CB -0.123 40.678 40.800 0.002 0.000 0.944 183 D HN 0.474 nan 8.370 nan 0.000 0.447 184 E N -0.240 119.957 120.200 -0.005 0.000 2.216 184 E HA -0.015 4.335 4.350 0.001 0.000 0.192 184 E C 2.410 179.010 176.600 0.000 0.000 0.988 184 E CA 0.236 56.633 56.400 -0.005 0.000 0.834 184 E CB 0.116 29.815 29.700 -0.001 0.000 0.772 184 E HN 0.402 nan 8.360 nan 0.000 0.479 185 I N 0.732 121.302 120.570 -0.001 0.000 2.235 185 I HA -0.195 3.975 4.170 0.001 0.000 0.241 185 I C 2.454 178.526 176.117 -0.074 0.000 1.085 185 I CA 0.564 61.863 61.300 -0.001 0.000 1.378 185 I CB -0.251 37.760 38.000 0.018 0.000 1.076 185 I HN -0.121 nan 8.210 nan 0.000 0.415 186 V N 0.897 120.734 119.914 -0.129 0.000 2.332 186 V HA -0.305 3.815 4.120 0.001 0.000 0.248 186 V C 2.111 178.084 176.094 -0.202 0.000 1.055 186 V CA 1.907 64.035 62.300 -0.288 0.000 1.038 186 V CB -0.685 31.019 31.823 -0.198 0.000 0.651 186 V HN 0.366 nan 8.190 nan 0.000 0.450 187 K N -0.271 120.083 120.400 -0.077 0.000 2.487 187 K HA 0.227 4.548 4.320 0.001 0.000 0.192 187 K C 1.326 177.930 176.600 0.006 0.000 1.027 187 K CA 0.639 56.912 56.287 -0.023 0.000 1.054 187 K CB 0.090 32.584 32.500 -0.009 0.000 0.824 187 K HN 0.471 nan 8.250 nan 0.000 0.510 188 A N -0.119 122.709 122.820 0.013 0.000 2.538 188 A HA 0.107 4.428 4.320 0.001 0.000 0.269 188 A C 1.407 179.074 177.584 0.139 0.000 1.231 188 A CA -0.168 51.924 52.037 0.091 0.000 0.948 188 A CB 0.009 19.070 19.000 0.102 0.000 1.110 188 A HN 0.045 nan 8.150 nan 0.000 0.529 189 T N 0.283 114.874 114.554 0.063 0.000 2.684 189 T HA -0.185 4.165 4.350 0.001 0.000 0.267 189 T C 2.202 176.968 174.700 0.109 0.000 1.036 189 T CA 1.983 64.128 62.100 0.074 0.000 1.148 189 T CB -0.202 68.726 68.868 0.100 0.000 0.863 189 T HN 0.459 nan 8.240 nan 0.000 0.436 190 R N 0.157 120.731 120.500 0.122 0.000 2.096 190 R HA -0.110 4.231 4.340 0.001 0.000 0.240 190 R C 2.054 178.440 176.300 0.144 0.000 1.139 190 R CA 1.669 57.841 56.100 0.120 0.000 0.952 190 R CB -1.120 29.249 30.300 0.115 0.000 0.854 190 R HN 0.616 nan 8.270 nan 0.000 0.436 191 Y N 0.113 120.451 120.300 0.063 0.000 2.184 191 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 191 Y C 1.775 177.732 175.900 0.095 0.000 1.129 191 Y CA 1.648 59.789 58.100 0.069 0.000 1.144 191 Y CB -0.283 38.209 38.460 0.052 0.000 0.995 191 Y HN 0.024 nan 8.280 nan 0.000 0.513 192 L N -0.120 121.134 121.223 0.051 0.000 2.131 192 L HA -0.167 4.174 4.340 0.001 0.000 0.210 192 L C 2.671 179.570 176.870 0.050 0.000 1.092 192 L CA 1.265 56.108 54.840 0.004 0.000 0.759 192 L CB -1.180 40.975 42.059 0.160 0.000 0.903 192 L HN 0.456 nan 8.230 nan 0.000 0.435 193 G N -0.477 108.365 108.800 0.070 0.000 2.432 193 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 193 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 193 G C 1.760 176.744 174.900 0.140 0.000 1.135 193 G CA 0.757 45.937 45.100 0.135 0.000 0.767 193 G HN 0.469 nan 8.290 nan 0.000 0.550 194 A N 0.192 123.019 122.820 0.012 0.000 1.930 194 A HA 0.142 4.463 4.320 0.001 0.000 0.217 194 A C 2.577 180.132 177.584 -0.049 0.000 1.175 194 A CA 1.573 53.604 52.037 -0.011 0.000 0.627 194 A CB -0.480 18.487 19.000 -0.056 0.000 0.815 194 A HN 0.224 nan 8.150 nan 0.000 0.443 195 V N -1.147 118.668 119.914 -0.165 0.000 2.287 195 V HA -0.310 3.810 4.120 0.001 0.000 0.248 195 V C 2.373 178.490 176.094 0.039 0.000 1.053 195 V CA 2.244 64.474 62.300 -0.117 0.000 1.027 195 V CB -1.107 30.609 31.823 -0.177 0.000 0.646 195 V HN 0.732 nan 8.190 nan 0.000 0.447 196 Y N 1.557 121.881 120.300 0.040 0.000 2.128 196 Y HA -0.272 4.278 4.550 0.001 0.000 0.284 196 Y C 2.329 178.309 175.900 0.134 0.000 1.154 196 Y CA 2.200 60.358 58.100 0.097 0.000 1.149 196 Y CB -0.659 37.955 38.460 0.256 0.000 0.976 196 Y HN 0.341 nan 8.280 nan 0.000 0.505 197 N N -0.164 118.598 118.700 0.103 0.000 2.069 197 N HA -0.207 4.534 4.740 0.001 0.000 0.191 197 N C 2.000 177.550 175.510 0.066 0.000 1.031 197 N CA 1.264 54.403 53.050 0.149 0.000 0.852 197 N CB -0.379 38.270 38.487 0.271 0.000 1.018 197 N HN 0.494 nan 8.380 nan 0.000 0.423 198 A N 1.270 124.097 122.820 0.012 0.000 1.898 198 A HA -0.138 4.182 4.320 0.001 0.000 0.216 198 A C 2.009 179.559 177.584 -0.055 0.000 1.181 198 A CA 1.189 53.207 52.037 -0.032 0.000 0.620 198 A CB -0.268 18.711 19.000 -0.035 0.000 0.819 198 A HN 0.177 nan 8.150 nan 0.000 0.442 199 E N -0.424 119.736 120.200 -0.067 0.000 2.031 199 E HA -0.173 4.177 4.350 0.001 0.000 0.193 199 E C 2.021 178.582 176.600 -0.065 0.000 0.994 199 E CA 1.184 57.554 56.400 -0.051 0.000 0.800 199 E CB -0.633 29.028 29.700 -0.064 0.000 0.752 199 E HN 0.471 nan 8.360 nan 0.000 0.447 200 L N 1.168 122.282 121.223 -0.180 0.000 2.042 200 L HA -0.142 4.198 4.340 0.001 0.000 0.210 200 L C 2.232 179.029 176.870 -0.123 0.000 1.076 200 L CA 2.089 56.841 54.840 -0.147 0.000 0.749 200 L CB -0.805 41.116 42.059 -0.229 0.000 0.893 200 L HN 0.059 nan 8.230 nan 0.000 0.432 201 A N -1.494 121.149 122.820 -0.296 0.000 1.902 201 A HA -0.300 4.020 4.320 0.001 0.000 0.217 201 A C 2.275 179.711 177.584 -0.246 0.000 1.181 201 A CA 1.766 53.438 52.037 -0.608 0.000 0.623 201 A CB -1.019 17.496 19.000 -0.808 0.000 0.818 201 A HN 0.727 nan 8.150 nan 0.000 0.443 202 H N -0.078 118.876 119.070 -0.193 0.000 2.321 202 H HA -0.106 4.450 4.556 0.001 0.000 0.300 202 H C 1.961 177.244 175.328 -0.075 0.000 1.087 202 H CA 1.969 57.950 56.048 -0.111 0.000 1.319 202 H CB -0.012 29.698 29.762 -0.086 0.000 1.379 202 H HN 0.384 nan 8.280 nan 0.000 0.501 203 E N 0.543 120.653 120.200 -0.151 0.000 2.058 203 E HA -0.162 4.188 4.350 0.001 0.000 0.194 203 E C 2.577 179.120 176.600 -0.095 0.000 0.997 203 E CA 1.329 57.642 56.400 -0.146 0.000 0.801 203 E CB -0.387 29.288 29.700 -0.041 0.000 0.746 203 E HN 0.552 nan 8.360 nan 0.000 0.450 204 L N 0.674 121.868 121.223 -0.048 0.000 2.141 204 L HA -0.185 4.155 4.340 0.001 0.000 0.209 204 L C 2.598 179.520 176.870 0.088 0.000 1.094 204 L CA 1.048 55.937 54.840 0.080 0.000 0.763 204 L CB -0.400 41.684 42.059 0.042 0.000 0.908 204 L HN 0.096 nan 8.230 nan 0.000 0.437 205 Q N -0.094 119.673 119.800 -0.054 0.000 2.119 205 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 205 Q C 2.167 178.101 176.000 -0.111 0.000 0.972 205 Q CA 1.024 56.785 55.803 -0.070 0.000 0.847 205 Q CB -0.081 28.605 28.738 -0.087 0.000 0.903 205 Q HN 0.349 nan 8.270 nan 0.000 0.433 206 K N 0.785 121.068 120.400 -0.195 0.000 2.280 206 K HA -0.092 4.229 4.320 0.001 0.000 0.202 206 K C 1.459 177.993 176.600 -0.109 0.000 1.047 206 K CA 0.764 56.939 56.287 -0.188 0.000 0.942 206 K CB 0.094 32.427 32.500 -0.280 0.000 0.739 206 K HN 0.227 nan 8.250 nan 0.000 0.457 207 L N -0.612 120.572 121.223 -0.066 0.000 2.611 207 L HA 0.134 4.475 4.340 0.001 0.000 0.229 207 L C 1.050 177.789 176.870 -0.219 0.000 1.137 207 L CA 0.354 55.147 54.840 -0.077 0.000 0.901 207 L CB 0.389 42.478 42.059 0.050 0.000 1.098 207 L HN 0.337 nan 8.230 nan 0.000 0.456 208 G N -1.168 107.530 108.800 -0.170 0.000 2.157 208 G HA2 -0.313 3.648 3.960 0.001 0.000 0.248 208 G HA3 -0.313 3.648 3.960 0.001 0.000 0.248 208 G C 0.023 174.780 174.900 -0.239 0.000 0.979 208 G CA -0.432 44.544 45.100 -0.207 0.000 0.650 208 G HN 0.290 nan 8.290 nan 0.000 0.529 209 Y N 0.951 121.232 120.300 -0.032 0.000 2.346 209 Y HA 0.484 5.034 4.550 0.001 0.000 0.330 209 Y C 1.169 177.019 175.900 -0.084 0.000 1.178 209 Y CA -0.044 58.036 58.100 -0.033 0.000 1.331 209 Y CB 0.704 39.166 38.460 0.004 0.000 1.253 209 Y HN 0.205 nan 8.280 nan 0.000 0.529 210 Q N 3.123 122.938 119.800 0.026 0.000 2.243 210 Q HA 0.522 4.862 4.340 0.001 0.000 0.252 210 Q C -1.121 174.830 176.000 -0.083 0.000 0.909 210 Q CA -0.575 55.194 55.803 -0.057 0.000 0.922 210 Q CB 1.203 29.872 28.738 -0.115 0.000 1.215 210 Q HN 0.581 nan 8.270 nan 0.000 0.427 211 L N 1.838 122.988 121.223 -0.121 0.000 2.322 211 L HA 0.677 5.017 4.340 0.001 0.000 0.269 211 L C -0.265 176.336 176.870 -0.449 0.000 1.012 211 L CA -0.901 53.782 54.840 -0.261 0.000 0.815 211 L CB 1.787 43.618 42.059 -0.381 0.000 1.295 211 L HN 0.484 nan 8.230 nan 0.000 0.438 212 R N 0.692 120.886 120.500 -0.511 0.000 2.686 212 R HA 0.523 4.863 4.340 0.001 0.000 0.283 212 R C -1.895 174.110 176.300 -0.493 0.000 0.978 212 R CA -0.563 55.288 56.100 -0.416 0.000 0.897 212 R CB 1.805 32.022 30.300 -0.138 0.000 1.192 212 R HN 0.459 nan 8.270 nan 0.000 0.457 213 Y N 0.877 121.229 120.300 0.087 0.000 2.409 213 Y HA 0.503 5.054 4.550 0.000 0.000 0.339 213 Y C 0.926 176.870 175.900 0.073 0.000 1.033 213 Y CA -0.169 57.991 58.100 0.100 0.000 1.094 213 Y CB 2.329 40.835 38.460 0.077 0.000 1.210 213 Y HN 0.826 nan 8.280 nan 0.000 0.456 214 G N 1.757 110.692 108.800 0.224 0.000 3.198 214 G HA2 0.533 4.494 3.960 0.001 0.000 0.203 214 G HA3 0.533 4.494 3.960 0.001 0.000 0.203 214 G C -0.961 174.014 174.900 0.126 0.000 1.950 214 G CA -0.609 44.568 45.100 0.129 0.000 0.798 214 G HN 0.566 nan 8.290 nan 0.000 0.720 215 K N -1.605 118.857 120.400 0.104 0.000 2.536 215 K HA 0.575 4.896 4.320 0.001 0.000 0.269 215 K C -0.800 175.852 176.600 0.086 0.000 0.965 215 K CA -0.186 56.153 56.287 0.086 0.000 0.860 215 K CB 1.869 34.406 32.500 0.061 0.000 1.423 215 K HN 0.323 nan 8.250 nan 0.000 0.438 216 D N -0.102 120.343 120.400 0.076 0.000 2.983 216 D HA -0.173 4.468 4.640 0.001 0.000 0.225 216 D C 0.815 177.174 176.300 0.099 0.000 1.174 216 D CA 2.688 56.733 54.000 0.076 0.000 0.831 216 D CB -1.138 39.702 40.800 0.066 0.000 1.104 216 D HN 1.317 nan 8.370 nan 0.000 0.421 217 G N -1.700 107.175 108.800 0.124 0.000 2.176 217 G HA2 -0.306 3.654 3.960 0.001 0.000 0.232 217 G HA3 -0.306 3.654 3.960 0.001 0.000 0.232 217 G C 0.217 175.273 174.900 0.261 0.000 0.986 217 G CA 0.052 45.255 45.100 0.170 0.000 0.643 217 G HN 0.474 nan 8.290 nan 0.000 0.522 218 N N 0.541 119.362 118.700 0.202 0.000 2.479 218 N HA 0.608 5.349 4.740 0.001 0.000 0.257 218 N C 0.064 175.725 175.510 0.252 0.000 1.232 218 N CA 1.014 54.159 53.050 0.158 0.000 0.920 218 N CB 0.564 39.081 38.487 0.049 0.000 1.105 218 N HN 0.647 nan 8.380 nan 0.000 0.444 219 F N -1.509 118.463 119.950 0.036 0.000 2.692 219 F HA 0.652 5.179 4.527 0.001 0.000 0.320 219 F C -0.891 174.852 175.800 -0.095 0.000 1.123 219 F CA -0.994 56.961 58.000 -0.075 0.000 0.961 219 F CB 1.698 40.621 39.000 -0.129 0.000 1.383 219 F HN 0.135 nan 8.300 nan 0.000 0.483 220 D N 0.524 120.920 120.400 -0.007 0.000 2.599 220 D HA 0.393 5.033 4.640 0.001 0.000 0.252 220 D C -1.196 175.139 176.300 0.058 0.000 1.232 220 D CA -0.450 53.509 54.000 -0.068 0.000 0.819 220 D CB 2.986 43.732 40.800 -0.090 0.000 1.401 220 D HN 0.603 nan 8.370 nan 0.000 0.429 221 L N 1.538 122.785 121.223 0.041 0.000 2.453 221 L HA 0.157 4.498 4.340 0.001 0.000 0.272 221 L C 1.746 178.631 176.870 0.025 0.000 1.182 221 L CA -0.185 54.684 54.840 0.049 0.000 0.858 221 L CB 0.667 42.773 42.059 0.078 0.000 1.120 221 L HN 0.567 nan 8.230 nan 0.000 0.474 222 A N 2.404 125.181 122.820 -0.071 0.000 1.940 222 A HA -0.199 4.121 4.320 0.001 0.000 0.219 222 A C 1.636 179.212 177.584 -0.014 0.000 1.176 222 A CA 1.670 53.648 52.037 -0.099 0.000 0.631 222 A CB -0.741 18.160 19.000 -0.165 0.000 0.814 222 A HN 0.946 nan 8.150 nan 0.000 0.446 223 H N -1.526 117.552 119.070 0.014 0.000 2.536 223 H HA 0.527 5.084 4.556 0.001 0.000 0.276 223 H C -0.183 175.123 175.328 -0.036 0.000 1.019 223 H CA -1.190 54.856 56.048 -0.004 0.000 1.159 223 H CB -1.081 28.686 29.762 0.008 0.000 1.373 223 H HN 0.377 nan 8.280 nan 0.000 0.584 224 I N 2.539 123.194 120.570 0.142 0.000 2.382 224 I HA 0.185 4.355 4.170 0.001 0.000 0.286 224 I C -0.508 175.622 176.117 0.021 0.000 1.002 224 I CA -1.072 60.248 61.300 0.034 0.000 1.135 224 I CB 1.493 39.502 38.000 0.015 0.000 1.288 224 I HN 0.152 nan 8.210 nan 0.000 0.448 225 D N 5.182 125.587 120.400 0.009 0.000 2.478 225 D HA 0.306 4.946 4.640 0.001 0.000 0.263 225 D C 1.078 177.383 176.300 0.008 0.000 1.153 225 D CA -0.662 53.343 54.000 0.008 0.000 1.038 225 D CB 0.930 41.734 40.800 0.007 0.000 1.120 225 D HN 0.125 nan 8.370 nan 0.000 0.564 226 R N -0.736 119.768 120.500 0.007 0.000 2.091 226 R HA -0.118 4.222 4.340 0.001 0.000 0.238 226 R C 1.960 178.265 176.300 0.009 0.000 1.136 226 R CA 1.480 57.585 56.100 0.008 0.000 0.959 226 R CB -0.518 29.787 30.300 0.008 0.000 0.856 226 R HN 0.611 nan 8.270 nan 0.000 0.437 227 Q N 0.404 120.207 119.800 0.004 0.000 2.119 227 Q HA -0.143 4.197 4.340 0.001 0.000 0.201 227 Q C 2.042 178.042 176.000 0.001 0.000 0.972 227 Q CA 1.333 57.134 55.803 -0.003 0.000 0.847 227 Q CB -0.322 28.411 28.738 -0.009 0.000 0.903 227 Q HN 0.500 nan 8.270 nan 0.000 0.433 228 Q N 0.253 120.063 119.800 0.015 0.000 2.079 228 Q HA -0.027 4.313 4.340 0.001 0.000 0.200 228 Q C 2.234 178.312 176.000 0.130 0.000 0.974 228 Q CA 0.910 56.744 55.803 0.052 0.000 0.840 228 Q CB -0.067 28.691 28.738 0.033 0.000 0.898 228 Q HN 0.345 nan 8.270 nan 0.000 0.430 229 I N 0.518 121.139 120.570 0.084 0.000 2.252 229 I HA -0.245 3.925 4.170 0.001 0.000 0.245 229 I C 2.088 178.254 176.117 0.082 0.000 1.102 229 I CA 1.112 62.465 61.300 0.089 0.000 1.385 229 I CB -0.092 37.923 38.000 0.024 0.000 1.064 229 I HN 0.223 nan 8.210 nan 0.000 0.414 230 E N 0.672 120.893 120.200 0.036 0.000 2.110 230 E HA -0.177 4.173 4.350 0.001 0.000 0.193 230 E C 2.222 178.813 176.600 -0.016 0.000 0.988 230 E CA 1.160 57.567 56.400 0.011 0.000 0.804 230 E CB -0.268 29.431 29.700 -0.001 0.000 0.745 230 E HN 0.548 nan 8.360 nan 0.000 0.458 231 G N -0.756 108.010 108.800 -0.057 0.000 2.498 231 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 231 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 231 G C 0.870 175.565 174.900 -0.343 0.000 1.119 231 G CA 0.374 45.351 45.100 -0.205 0.000 0.766 231 G HN 0.199 nan 8.290 nan 0.000 0.552 232 F N 0.317 120.242 119.950 -0.042 0.000 2.683 232 F HA 0.300 4.828 4.527 0.000 0.000 0.306 232 F C 0.791 176.546 175.800 -0.074 0.000 1.102 232 F CA -0.329 57.629 58.000 -0.070 0.000 1.244 232 F CB 1.132 40.060 39.000 -0.119 0.000 1.029 232 F HN -0.092 nan 8.300 nan 0.000 0.545 233 S N 0.263 116.010 115.700 0.079 0.000 2.257 233 S HA 0.178 4.648 4.470 0.001 0.000 0.191 233 S C 1.077 175.682 174.600 0.009 0.000 1.386 233 S CA -0.553 57.666 58.200 0.032 0.000 1.233 233 S CB 0.271 63.482 63.200 0.017 0.000 1.138 233 S HN 0.232 nan 8.310 nan 0.000 0.483 234 K N 1.499 121.906 120.400 0.013 0.000 2.057 234 K HA 0.001 4.321 4.320 0.001 0.000 0.207 234 K C 2.009 178.604 176.600 -0.008 0.000 1.049 234 K CA 0.825 57.113 56.287 0.002 0.000 0.931 234 K CB -0.014 32.495 32.500 0.013 0.000 0.714 234 K HN 0.192 nan 8.250 nan 0.000 0.440 235 R N 0.512 121.003 120.500 -0.016 0.000 2.117 235 R HA -0.102 4.238 4.340 0.001 0.000 0.243 235 R C 2.265 178.536 176.300 -0.048 0.000 1.143 235 R CA 1.538 57.615 56.100 -0.040 0.000 0.968 235 R CB -1.055 29.213 30.300 -0.053 0.000 0.863 235 R HN 0.271 nan 8.270 nan 0.000 0.444 236 T N 0.917 115.451 114.554 -0.034 0.000 2.746 236 T HA -0.137 4.214 4.350 0.001 0.000 0.267 236 T C 1.721 176.410 174.700 -0.019 0.000 1.039 236 T CA 1.220 63.304 62.100 -0.026 0.000 1.142 236 T CB -0.069 68.793 68.868 -0.010 0.000 0.866 236 T HN 0.382 nan 8.240 nan 0.000 0.444 237 E N 0.672 120.866 120.200 -0.011 0.000 2.110 237 E HA -0.157 4.193 4.350 0.001 0.000 0.193 237 E C 2.440 179.038 176.600 -0.002 0.000 0.988 237 E CA 0.940 57.339 56.400 -0.001 0.000 0.804 237 E CB -0.017 29.683 29.700 -0.001 0.000 0.745 237 E HN 0.578 nan 8.360 nan 0.000 0.458 238 Q N 0.007 119.799 119.800 -0.013 0.000 2.124 238 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 238 Q C 2.212 178.194 176.000 -0.031 0.000 0.977 238 Q CA 1.043 56.843 55.803 -0.005 0.000 0.850 238 Q CB -0.026 28.700 28.738 -0.019 0.000 0.901 238 Q HN 0.335 nan 8.270 nan 0.000 0.429 239 I N 0.565 121.071 120.570 -0.106 0.000 2.252 239 I HA -0.256 3.914 4.170 0.001 0.000 0.245 239 I C 2.399 178.348 176.117 -0.281 0.000 1.102 239 I CA 0.919 62.070 61.300 -0.248 0.000 1.385 239 I CB -0.328 37.523 38.000 -0.250 0.000 1.064 239 I HN 0.152 nan 8.210 nan 0.000 0.414 240 A N 0.003 122.773 122.820 -0.083 0.000 1.908 240 A HA -0.272 4.049 4.320 0.001 0.000 0.218 240 A C 2.339 179.962 177.584 0.064 0.000 1.181 240 A CA 1.900 53.962 52.037 0.042 0.000 0.627 240 A CB -0.629 18.413 19.000 0.070 0.000 0.818 240 A HN 0.470 nan 8.150 nan 0.000 0.445 241 E N -1.221 119.006 120.200 0.046 0.000 2.072 241 E HA -0.200 4.150 4.350 0.001 0.000 0.191 241 E C 1.896 178.542 176.600 0.077 0.000 0.985 241 E CA 0.924 57.359 56.400 0.059 0.000 0.801 241 E CB -0.258 29.473 29.700 0.052 0.000 0.750 241 E HN 0.822 nan 8.360 nan 0.000 0.452 242 W N 0.663 121.892 121.300 -0.120 0.000 2.335 242 W HA -0.282 4.379 4.660 0.000 0.000 0.311 242 W C 1.655 178.156 176.519 -0.030 0.000 1.213 242 W CA 1.418 58.691 57.345 -0.120 0.000 1.274 242 W CB -0.493 28.837 29.460 -0.216 0.000 1.148 242 W HN 0.209 nan 8.180 nan 0.000 0.498 243 Y N 0.632 121.067 120.300 0.225 0.000 2.128 243 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 243 Y C 2.818 178.729 175.900 0.019 0.000 1.154 243 Y CA 1.723 59.892 58.100 0.115 0.000 1.149 243 Y CB -1.722 36.799 38.460 0.103 0.000 0.976 243 Y HN -0.023 nan 8.280 nan 0.000 0.505 244 A N 0.047 122.967 122.820 0.167 0.000 1.902 244 A HA -0.116 4.204 4.320 0.001 0.000 0.217 244 A C 2.512 180.091 177.584 -0.008 0.000 1.181 244 A CA 2.017 54.094 52.037 0.067 0.000 0.623 244 A CB -1.215 17.816 19.000 0.051 0.000 0.818 244 A HN 0.391 nan 8.150 nan 0.000 0.443 245 A N -0.827 121.949 122.820 -0.074 0.000 1.972 245 A HA -0.105 4.215 4.320 0.001 0.000 0.219 245 A C 2.030 179.504 177.584 -0.183 0.000 1.169 245 A CA 1.216 53.154 52.037 -0.165 0.000 0.635 245 A CB -0.315 18.510 19.000 -0.291 0.000 0.810 245 A HN 0.353 nan 8.150 nan 0.000 0.446 246 R N -1.008 119.390 120.500 -0.171 0.000 2.310 246 R HA 0.111 4.451 4.340 0.001 0.000 0.202 246 R C 1.359 177.641 176.300 -0.029 0.000 0.933 246 R CA 0.662 56.694 56.100 -0.113 0.000 1.054 246 R CB -0.757 29.500 30.300 -0.071 0.000 0.985 246 R HN 0.757 nan 8.270 nan 0.000 0.489 247 G N 1.223 110.014 108.800 -0.016 0.000 2.186 247 G HA2 -0.286 3.675 3.960 0.001 0.000 0.266 247 G HA3 -0.286 3.675 3.960 0.001 0.000 0.266 247 G C 0.078 174.986 174.900 0.014 0.000 0.982 247 G CA 0.165 45.265 45.100 -0.001 0.000 0.670 247 G HN 0.159 nan 8.290 nan 0.000 0.533 248 L N 0.689 121.936 121.223 0.041 0.000 2.452 248 L HA 0.487 4.828 4.340 0.001 0.000 0.267 248 L C 0.488 177.343 176.870 -0.025 0.000 1.188 248 L CA -0.516 54.334 54.840 0.017 0.000 0.821 248 L CB 0.977 43.073 42.059 0.062 0.000 1.102 248 L HN 0.194 nan 8.230 nan 0.000 0.470 249 D N 3.731 124.080 120.400 -0.084 0.000 2.313 249 D HA 0.229 4.869 4.640 0.001 0.000 0.239 249 D C -1.646 174.525 176.300 -0.215 0.000 1.142 249 D CA -1.943 51.998 54.000 -0.097 0.000 0.847 249 D CB 1.472 42.232 40.800 -0.067 0.000 1.082 249 D HN 0.241 nan 8.370 nan 0.000 0.480 250 P HA -0.127 nan 4.420 nan 0.000 0.219 250 P C 0.652 177.837 177.300 -0.192 0.000 1.146 250 P CA 0.755 63.674 63.100 -0.301 0.000 0.808 250 P CB 0.475 32.164 31.700 -0.018 0.000 0.779 251 N N -0.124 118.511 118.700 -0.109 0.000 2.457 251 N HA -0.018 4.722 4.740 0.001 0.000 0.180 251 N C 0.377 175.845 175.510 -0.071 0.000 1.050 251 N CA 0.860 53.870 53.050 -0.065 0.000 0.906 251 N CB 0.083 38.550 38.487 -0.034 0.000 0.968 251 N HN 0.238 nan 8.380 nan 0.000 0.445 252 S N -0.030 115.610 115.700 -0.099 0.000 2.312 252 S HA 0.437 4.907 4.470 0.001 0.000 0.173 252 S C -0.501 174.036 174.600 -0.104 0.000 1.488 252 S CA -0.850 57.304 58.200 -0.078 0.000 1.239 252 S CB 0.221 63.392 63.200 -0.049 0.000 1.215 252 S HN -0.043 nan 8.310 nan 0.000 0.438 253 V N 0.125 119.966 119.914 -0.121 0.000 2.823 253 V HA 0.916 5.036 4.120 0.001 0.000 0.312 253 V C 0.496 176.562 176.094 -0.048 0.000 1.072 253 V CA -0.666 61.563 62.300 -0.118 0.000 0.937 253 V CB 1.167 32.844 31.823 -0.243 0.000 1.013 253 V HN 0.873 nan 8.190 nan 0.000 0.430 254 S N 2.804 118.494 115.700 -0.016 0.000 2.596 254 S HA 0.263 4.733 4.470 0.001 0.000 0.260 254 S C 1.004 175.615 174.600 0.018 0.000 1.336 254 S CA 0.308 58.511 58.200 0.005 0.000 0.993 254 S CB 0.883 64.092 63.200 0.015 0.000 0.923 254 S HN 1.128 nan 8.310 nan 0.000 0.567 255 L N 0.668 121.901 121.223 0.018 0.000 2.083 255 L HA -0.040 4.301 4.340 0.001 0.000 0.209 255 L C 2.744 179.628 176.870 0.023 0.000 1.083 255 L CA 2.043 56.894 54.840 0.018 0.000 0.752 255 L CB -0.566 41.500 42.059 0.012 0.000 0.899 255 L HN 1.000 nan 8.230 nan 0.000 0.433 256 E N -1.009 119.208 120.200 0.027 0.000 2.110 256 E HA -0.249 4.101 4.350 0.001 0.000 0.193 256 E C 2.080 178.713 176.600 0.054 0.000 0.988 256 E CA 1.271 57.690 56.400 0.032 0.000 0.804 256 E CB 0.021 29.740 29.700 0.032 0.000 0.745 256 E HN 0.659 nan 8.360 nan 0.000 0.458 257 Q N -0.163 119.684 119.800 0.077 0.000 2.245 257 Q HA -0.065 4.276 4.340 0.001 0.000 0.201 257 Q C 2.028 178.147 176.000 0.199 0.000 0.955 257 Q CA 0.581 56.468 55.803 0.140 0.000 0.870 257 Q CB 0.117 28.934 28.738 0.130 0.000 0.945 257 Q HN 0.155 nan 8.270 nan 0.000 0.461 258 K N 1.062 121.551 120.400 0.149 0.000 2.025 258 K HA -0.181 4.140 4.320 0.001 0.000 0.207 258 K C 2.182 178.815 176.600 0.055 0.000 1.049 258 K CA 1.188 57.577 56.287 0.170 0.000 0.933 258 K CB -0.090 32.470 32.500 0.101 0.000 0.714 258 K HN 0.200 nan 8.250 nan 0.000 0.438 259 Q N 0.882 120.688 119.800 0.010 0.000 2.119 259 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 259 Q C 1.924 177.871 176.000 -0.090 0.000 0.972 259 Q CA 1.424 57.200 55.803 -0.045 0.000 0.847 259 Q CB -0.035 28.681 28.738 -0.037 0.000 0.903 259 Q HN 0.259 nan 8.270 nan 0.000 0.433 260 A N 1.233 124.020 122.820 -0.054 0.000 1.858 260 A HA -0.058 4.262 4.320 0.001 0.000 0.216 260 A C 2.382 179.751 177.584 -0.359 0.000 1.190 260 A CA 1.824 53.800 52.037 -0.102 0.000 0.617 260 A CB -1.043 17.991 19.000 0.057 0.000 0.827 260 A HN 0.561 nan 8.150 nan 0.000 0.443 261 A N -0.500 122.125 122.820 -0.324 0.000 1.933 261 A HA -0.180 4.140 4.320 0.001 0.000 0.218 261 A C 2.148 179.349 177.584 -0.637 0.000 1.175 261 A CA 2.038 53.644 52.037 -0.718 0.000 0.628 261 A CB -0.441 18.287 19.000 -0.454 0.000 0.814 261 A HN 0.552 nan 8.150 nan 0.000 0.444 262 K N -0.488 119.696 120.400 -0.359 0.000 2.001 262 K HA -0.077 4.243 4.320 0.001 0.000 0.208 262 K C 1.878 178.298 176.600 -0.300 0.000 1.048 262 K CA 1.694 57.818 56.287 -0.273 0.000 0.932 262 K CB -0.242 32.161 32.500 -0.162 0.000 0.715 262 K HN 0.252 nan 8.250 nan 0.000 0.437 263 V N 1.507 121.249 119.914 -0.286 0.000 2.379 263 V HA -0.183 3.937 4.120 0.001 0.000 0.245 263 V C 2.130 178.033 176.094 -0.319 0.000 1.044 263 V CA 1.393 63.549 62.300 -0.240 0.000 1.036 263 V CB -0.253 31.470 31.823 -0.166 0.000 0.664 263 V HN 0.296 nan 8.190 nan 0.000 0.453 264 L N 0.721 121.635 121.223 -0.514 0.000 2.418 264 L HA -0.003 4.338 4.340 0.001 0.000 0.218 264 L C 2.378 178.782 176.870 -0.777 0.000 1.125 264 L CA 1.126 55.598 54.840 -0.613 0.000 0.835 264 L CB -0.496 41.161 42.059 -0.671 0.000 0.953 264 L HN 0.480 nan 8.230 nan 0.000 0.454 265 S N -0.814 114.385 115.700 -0.835 0.000 2.562 265 S HA -0.006 4.465 4.470 0.001 0.000 0.221 265 S C 1.042 175.527 174.600 -0.192 0.000 0.975 265 S CA -0.265 57.672 58.200 -0.437 0.000 0.918 265 S CB -0.179 62.804 63.200 -0.363 0.000 0.772 265 S HN 0.217 nan 8.310 nan 0.000 0.531 266 R N 2.118 122.498 120.500 -0.201 0.000 2.421 266 R HA 0.541 4.882 4.340 0.001 0.000 0.305 266 R C 0.132 176.394 176.300 -0.063 0.000 1.039 266 R CA 0.591 56.623 56.100 -0.113 0.000 1.003 266 R CB 0.392 30.625 30.300 -0.112 0.000 0.959 266 R HN 0.464 nan 8.270 nan 0.000 0.427 267 A N 3.178 125.979 122.820 -0.032 0.000 2.295 267 A HA 0.414 4.734 4.320 0.001 0.000 0.318 267 A C -0.627 176.951 177.584 -0.010 0.000 1.134 267 A CA -0.661 51.371 52.037 -0.009 0.000 0.827 267 A CB 0.903 19.907 19.000 0.006 0.000 1.136 267 A HN 0.481 nan 8.150 nan 0.000 0.493 268 K N 1.143 121.540 120.400 -0.004 0.000 2.297 268 K HA 0.409 4.729 4.320 0.001 0.000 0.286 268 K C -0.260 176.342 176.600 0.003 0.000 1.053 268 K CA 0.212 56.498 56.287 -0.003 0.000 0.940 268 K CB 0.459 32.957 32.500 -0.003 0.000 1.019 268 K HN 0.598 nan 8.250 nan 0.000 0.475 269 K N 0.788 121.191 120.400 0.006 0.000 2.416 269 K HA 0.543 4.863 4.320 0.001 0.000 0.244 269 K C -1.002 175.604 176.600 0.011 0.000 1.044 269 K CA -0.612 55.682 56.287 0.012 0.000 0.972 269 K CB 1.594 34.107 32.500 0.021 0.000 1.286 269 K HN 0.579 nan 8.250 nan 0.000 0.500 270 T N -0.306 114.256 114.554 0.013 0.000 3.109 270 T HA 0.293 4.643 4.350 0.001 0.000 0.311 270 T C -1.286 173.419 174.700 0.008 0.000 1.011 270 T CA -0.754 61.351 62.100 0.009 0.000 1.026 270 T CB 0.361 69.233 68.868 0.005 0.000 1.047 270 T HN 0.544 nan 8.240 nan 0.000 0.448 271 S N 2.861 118.566 115.700 0.008 0.000 3.332 271 S HA 0.139 4.610 4.470 0.001 0.000 0.395 271 S C 0.334 174.933 174.600 -0.003 0.000 1.180 271 S CA -0.367 57.836 58.200 0.006 0.000 0.985 271 S CB -0.012 63.191 63.200 0.006 0.000 0.694 271 S HN 0.826 nan 8.310 nan 0.000 0.502 272 V N 2.557 122.466 119.914 -0.009 0.000 2.960 272 V HA 0.340 4.460 4.120 0.001 0.000 0.315 272 V C -0.239 175.829 176.094 -0.043 0.000 1.087 272 V CA -1.124 61.161 62.300 -0.025 0.000 0.982 272 V CB 2.037 33.843 31.823 -0.027 0.000 1.039 272 V HN 0.917 nan 8.190 nan 0.000 0.437 273 D N 3.423 123.791 120.400 -0.053 0.000 2.426 273 D HA 0.053 4.694 4.640 0.001 0.000 0.261 273 D C 1.160 177.398 176.300 -0.103 0.000 1.245 273 D CA 0.504 54.465 54.000 -0.065 0.000 0.917 273 D CB 0.688 41.452 40.800 -0.060 0.000 1.123 273 D HN 0.505 nan 8.370 nan 0.000 0.508 274 R N 2.763 123.203 120.500 -0.101 0.000 2.193 274 R HA -0.051 4.289 4.340 0.001 0.000 0.213 274 R C 1.718 177.908 176.300 -0.183 0.000 1.055 274 R CA 0.462 56.475 56.100 -0.145 0.000 0.995 274 R CB 0.281 30.523 30.300 -0.097 0.000 0.893 274 R HN 0.578 nan 8.270 nan 0.000 0.459 275 E N 0.442 120.562 120.200 -0.133 0.000 2.112 275 E HA -0.067 4.284 4.350 0.001 0.000 0.190 275 E C 1.748 178.261 176.600 -0.145 0.000 0.979 275 E CA 0.690 57.014 56.400 -0.126 0.000 0.814 275 E CB 0.140 29.792 29.700 -0.081 0.000 0.762 275 E HN 0.296 nan 8.360 nan 0.000 0.460 276 A N 0.948 123.686 122.820 -0.137 0.000 2.015 276 A HA -0.128 4.192 4.320 0.001 0.000 0.219 276 A C 2.024 179.487 177.584 -0.203 0.000 1.163 276 A CA 0.660 52.619 52.037 -0.130 0.000 0.646 276 A CB -0.337 18.606 19.000 -0.095 0.000 0.806 276 A HN 0.281 nan 8.150 nan 0.000 0.448 277 L N -0.398 120.638 121.223 -0.311 0.000 2.056 277 L HA -0.065 4.275 4.340 0.001 0.000 0.207 277 L C 2.390 178.758 176.870 -0.836 0.000 1.078 277 L CA 1.676 56.189 54.840 -0.546 0.000 0.749 277 L CB -0.628 41.054 42.059 -0.628 0.000 0.901 277 L HN 0.266 nan 8.230 nan 0.000 0.433 278 R N -0.402 119.688 120.500 -0.683 0.000 2.091 278 R HA -0.110 4.230 4.340 0.001 0.000 0.238 278 R C 2.105 178.328 176.300 -0.127 0.000 1.136 278 R CA 1.399 57.240 56.100 -0.433 0.000 0.959 278 R CB -0.702 29.471 30.300 -0.212 0.000 0.856 278 R HN 0.514 nan 8.270 nan 0.000 0.437 279 A N 0.708 123.457 122.820 -0.119 0.000 1.978 279 A HA -0.200 4.121 4.320 0.001 0.000 0.220 279 A C 2.057 179.653 177.584 0.021 0.000 1.170 279 A CA 1.597 53.618 52.037 -0.027 0.000 0.636 279 A CB -0.403 18.573 19.000 -0.040 0.000 0.810 279 A HN 0.460 nan 8.150 nan 0.000 0.448 280 E N -1.205 118.979 120.200 -0.027 0.000 2.046 280 E HA -0.196 4.155 4.350 0.001 0.000 0.190 280 E C 1.778 178.532 176.600 0.258 0.000 0.982 280 E CA 1.089 57.526 56.400 0.061 0.000 0.800 280 E CB -0.206 29.498 29.700 0.005 0.000 0.756 280 E HN 0.757 nan 8.360 nan 0.000 0.449 281 W N 1.527 122.918 121.300 0.152 0.000 2.335 281 W HA -0.185 4.475 4.660 0.000 0.000 0.311 281 W C 2.295 178.983 176.519 0.282 0.000 1.213 281 W CA 0.952 58.463 57.345 0.277 0.000 1.274 281 W CB -1.120 28.429 29.460 0.149 0.000 1.148 281 W HN 0.287 nan 8.180 nan 0.000 0.498 282 Q N -0.327 119.713 119.800 0.399 0.000 2.050 282 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 282 Q C 2.457 178.604 176.000 0.246 0.000 0.980 282 Q CA 2.074 58.051 55.803 0.291 0.000 0.840 282 Q CB -0.746 28.100 28.738 0.180 0.000 0.898 282 Q HN 0.191 nan 8.270 nan 0.000 0.424 283 A N 0.487 123.420 122.820 0.188 0.000 1.902 283 A HA -0.196 4.124 4.320 0.001 0.000 0.217 283 A C 2.246 179.909 177.584 0.132 0.000 1.181 283 A CA 1.925 54.040 52.037 0.130 0.000 0.623 283 A CB -0.904 18.148 19.000 0.087 0.000 0.818 283 A HN 0.329 nan 8.150 nan 0.000 0.443 284 T N 0.213 114.875 114.554 0.179 0.000 2.708 284 T HA -0.008 4.342 4.350 0.001 0.000 0.266 284 T C 2.254 177.036 174.700 0.137 0.000 1.037 284 T CA 1.589 63.741 62.100 0.087 0.000 1.146 284 T CB -0.474 68.392 68.868 -0.003 0.000 0.865 284 T HN 0.606 nan 8.240 nan 0.000 0.435 285 A N 1.697 124.751 122.820 0.391 0.000 1.908 285 A HA -0.141 4.179 4.320 0.001 0.000 0.218 285 A C 2.279 179.950 177.584 0.146 0.000 1.181 285 A CA 1.552 53.811 52.037 0.369 0.000 0.627 285 A CB -0.492 18.804 19.000 0.492 0.000 0.818 285 A HN 0.295 nan 8.150 nan 0.000 0.445 286 K N -0.510 119.974 120.400 0.140 0.000 2.057 286 K HA -0.175 4.145 4.320 0.001 0.000 0.207 286 K C 2.045 178.666 176.600 0.035 0.000 1.049 286 K CA 1.575 57.906 56.287 0.073 0.000 0.931 286 K CB -0.166 32.382 32.500 0.081 0.000 0.714 286 K HN 0.645 nan 8.250 nan 0.000 0.440 287 E N 0.617 120.837 120.200 0.034 0.000 2.152 287 E HA -0.120 4.230 4.350 0.001 0.000 0.192 287 E C 1.730 178.320 176.600 -0.016 0.000 0.983 287 E CA 0.569 56.971 56.400 0.003 0.000 0.818 287 E CB 0.107 29.802 29.700 -0.009 0.000 0.758 287 E HN 0.293 nan 8.360 nan 0.000 0.467 288 L N -0.264 120.948 121.223 -0.018 0.000 2.599 288 L HA 0.135 4.476 4.340 0.001 0.000 0.230 288 L C 1.317 178.169 176.870 -0.030 0.000 1.141 288 L CA 0.424 55.245 54.840 -0.030 0.000 0.877 288 L CB 0.010 42.050 42.059 -0.032 0.000 1.009 288 L HN 0.257 nan 8.230 nan 0.000 0.447 289 G N 1.157 109.938 108.800 -0.031 0.000 2.179 289 G HA2 -0.303 3.657 3.960 0.001 0.000 0.257 289 G HA3 -0.303 3.657 3.960 0.001 0.000 0.257 289 G C 0.269 175.108 174.900 -0.102 0.000 1.010 289 G CA -0.095 44.975 45.100 -0.049 0.000 0.736 289 G HN 0.346 nan 8.290 nan 0.000 0.513 290 I N 0.649 121.125 120.570 -0.156 0.000 2.598 290 I HA 0.189 4.360 4.170 0.001 0.000 0.284 290 I C 0.271 176.120 176.117 -0.447 0.000 1.140 290 I CA -0.069 61.018 61.300 -0.355 0.000 1.420 290 I CB 0.715 38.386 38.000 -0.549 0.000 1.387 290 I HN 0.053 nan 8.210 nan 0.000 0.553 291 D N 6.638 126.791 120.400 -0.412 0.000 2.349 291 D HA 0.391 5.032 4.640 0.001 0.000 0.232 291 D C -0.538 175.504 176.300 -0.430 0.000 1.071 291 D CA -0.180 53.629 54.000 -0.318 0.000 0.832 291 D CB 0.714 41.413 40.800 -0.168 0.000 1.086 291 D HN 0.123 nan 8.370 nan 0.000 0.504 292 F N 0.000 119.873 119.950 -0.128 0.000 2.286 292 F HA 0.000 4.527 4.527 0.000 0.000 0.279 292 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 292 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574