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 1ekf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.053 19.000 0.089 0.000 0.831 2 S N 1.457 117.223 115.700 0.110 0.000 2.505 2 S HA 0.510 4.985 4.470 0.009 0.000 0.276 2 S C 1.213 175.921 174.600 0.181 0.000 1.274 2 S CA 0.343 58.617 58.200 0.123 0.000 1.053 2 S CB 0.752 64.021 63.200 0.115 0.000 0.919 2 S HN 1.752 nan 8.310 nan 0.000 0.490 3 S N 3.779 119.564 115.700 0.142 0.000 1.878 3 S HA -0.231 4.244 4.470 0.009 0.000 0.537 3 S C 0.808 175.555 174.600 0.245 0.000 0.915 3 S CA 1.848 60.133 58.200 0.143 0.000 3.381 3 S CB -1.251 62.001 63.200 0.085 0.000 2.352 3 S HN 1.052 nan 8.310 nan 0.000 0.593 4 S N -0.420 115.408 115.700 0.213 0.000 2.611 4 S HA 0.553 5.028 4.470 0.009 0.000 0.268 4 S C -0.837 173.767 174.600 0.007 0.000 1.156 4 S CA -0.646 57.701 58.200 0.245 0.000 0.817 4 S CB 0.756 63.956 63.200 -0.000 0.000 1.122 4 S HN 0.585 nan 8.310 nan 0.000 0.466 5 F N 1.290 121.149 119.950 -0.152 0.000 2.553 5 F HA 0.636 5.168 4.527 0.007 0.000 0.356 5 F C -0.065 175.685 175.800 -0.083 0.000 1.142 5 F CA -0.153 57.789 58.000 -0.097 0.000 1.322 5 F CB 0.058 38.933 39.000 -0.209 0.000 1.126 5 F HN 0.272 nan 8.300 nan 0.000 0.599 6 K N 2.083 122.610 120.400 0.212 0.000 2.324 6 K HA 0.630 4.955 4.320 0.009 0.000 0.253 6 K C 0.454 177.141 176.600 0.145 0.000 0.932 6 K CA -0.531 55.828 56.287 0.119 0.000 0.799 6 K CB 1.990 34.534 32.500 0.072 0.000 1.154 6 K HN 0.726 nan 8.250 nan 0.000 0.425 7 A N 2.018 124.904 122.820 0.110 0.000 2.024 7 A HA -0.172 4.153 4.320 0.009 0.000 0.220 7 A C 1.969 179.592 177.584 0.065 0.000 1.164 7 A CA 2.155 54.246 52.037 0.090 0.000 0.643 7 A CB -0.597 18.447 19.000 0.075 0.000 0.806 7 A HN 0.799 nan 8.150 nan 0.000 0.451 8 A N -0.481 122.375 122.820 0.060 0.000 2.066 8 A HA -0.059 4.266 4.320 0.009 0.000 0.218 8 A C 1.240 178.852 177.584 0.047 0.000 1.157 8 A CA 1.430 53.495 52.037 0.048 0.000 0.670 8 A CB -0.212 18.814 19.000 0.043 0.000 0.804 8 A HN 0.426 nan 8.150 nan 0.000 0.453 9 D N -0.466 119.970 120.400 0.059 0.000 2.342 9 D HA 0.189 4.834 4.640 0.009 0.000 0.221 9 D C 0.137 176.464 176.300 0.044 0.000 1.101 9 D CA -0.106 53.927 54.000 0.055 0.000 0.837 9 D CB 0.002 40.846 40.800 0.073 0.000 0.938 9 D HN 0.344 nan 8.370 nan 0.000 0.508 10 L N 1.286 122.532 121.223 0.037 0.000 2.525 10 L HA -0.058 4.287 4.340 0.009 0.000 0.278 10 L C 0.542 177.420 176.870 0.013 0.000 1.218 10 L CA 0.438 55.289 54.840 0.018 0.000 0.878 10 L CB 0.505 42.573 42.059 0.015 0.000 1.127 10 L HN -0.109 nan 8.230 nan 0.000 0.492 11 Q N 3.973 123.776 119.800 0.006 0.000 2.316 11 Q HA 0.538 4.883 4.340 0.009 0.000 0.264 11 Q C -1.498 174.505 176.000 0.006 0.000 0.987 11 Q CA -0.336 55.471 55.803 0.008 0.000 0.852 11 Q CB 1.532 30.275 28.738 0.008 0.000 1.287 11 Q HN 0.498 nan 8.270 nan 0.000 0.448 12 L N 3.440 124.668 121.223 0.009 0.000 2.296 12 L HA 0.544 4.889 4.340 0.009 0.000 0.286 12 L C -0.282 176.604 176.870 0.028 0.000 1.023 12 L CA -0.515 54.333 54.840 0.012 0.000 0.812 12 L CB 1.657 43.716 42.059 -0.000 0.000 1.223 12 L HN 0.707 nan 8.230 nan 0.000 0.421 13 E N 4.604 124.835 120.200 0.052 0.000 2.267 13 E HA 0.294 4.649 4.350 0.009 0.000 0.248 13 E C -0.819 175.860 176.600 0.132 0.000 0.899 13 E CA -0.832 55.606 56.400 0.063 0.000 0.764 13 E CB 1.064 30.787 29.700 0.039 0.000 1.227 13 E HN 0.446 nan 8.360 nan 0.000 0.421 14 M N 2.019 121.700 119.600 0.135 0.000 2.243 14 M HA 0.097 4.582 4.480 0.009 0.000 0.341 14 M C 0.698 177.096 176.300 0.163 0.000 1.130 14 M CA 0.128 55.576 55.300 0.246 0.000 1.162 14 M CB 0.742 33.437 32.600 0.158 0.000 1.497 14 M HN 0.434 nan 8.290 nan 0.000 0.456 15 T N 1.561 116.201 114.554 0.143 0.000 2.919 15 T HA 0.122 4.477 4.350 0.009 0.000 0.302 15 T C 0.902 175.610 174.700 0.014 0.000 1.031 15 T CA 0.165 62.229 62.100 -0.061 0.000 1.127 15 T CB 0.482 69.189 68.868 -0.269 0.000 0.952 15 T HN 0.644 nan 8.240 nan 0.000 0.540 16 Q N 2.073 121.873 119.800 0.000 0.000 2.281 16 Q HA 0.199 4.544 4.340 0.009 0.000 0.215 16 Q C 0.350 176.363 176.000 0.021 0.000 0.867 16 Q CA 0.335 56.149 55.803 0.019 0.000 0.940 16 Q CB 0.618 29.366 28.738 0.016 0.000 1.111 16 Q HN 0.543 nan 8.270 nan 0.000 0.513 17 K N 1.391 121.798 120.400 0.012 0.000 3.122 17 K HA 0.278 4.603 4.320 0.009 0.000 0.193 17 K C -2.642 173.993 176.600 0.060 0.000 1.141 17 K CA -1.466 54.846 56.287 0.041 0.000 0.975 17 K CB 1.066 33.597 32.500 0.052 0.000 1.173 17 K HN -0.037 nan 8.250 nan 0.000 0.546 18 P HA -0.152 nan 4.420 nan 0.000 0.269 18 P C -0.553 176.882 177.300 0.225 0.000 1.185 18 P CA 0.686 63.847 63.100 0.102 0.000 0.769 18 P CB 0.418 32.179 31.700 0.102 0.000 0.809 19 H N 0.319 119.528 119.070 0.231 0.000 2.483 19 H HA 0.222 4.784 4.556 0.009 0.000 0.338 19 H C 0.570 176.022 175.328 0.206 0.000 1.152 19 H CA -1.086 55.111 56.048 0.249 0.000 1.264 19 H CB 1.134 31.118 29.762 0.371 0.000 1.510 19 H HN 0.314 nan 8.280 nan 0.000 0.530 20 K N 2.752 123.291 120.400 0.232 0.000 2.379 20 K HA 0.021 4.346 4.320 0.009 0.000 0.284 20 K C -0.510 176.105 176.600 0.025 0.000 1.044 20 K CA -0.341 55.991 56.287 0.075 0.000 0.974 20 K CB 0.461 32.983 32.500 0.038 0.000 0.962 20 K HN 0.374 nan 8.250 nan 0.000 0.474 21 K N 4.742 125.018 120.400 -0.207 0.000 2.326 21 K HA 0.149 4.474 4.320 0.009 0.000 0.275 21 K C -2.401 174.109 176.600 -0.151 0.000 1.018 21 K CA -1.534 54.502 56.287 -0.419 0.000 0.962 21 K CB 0.634 32.792 32.500 -0.571 0.000 0.953 21 K HN 0.419 nan 8.250 nan 0.000 0.475 22 P HA -0.031 nan 4.420 nan 0.000 0.256 22 P C -0.021 177.251 177.300 -0.046 0.000 1.173 22 P CA 0.460 63.551 63.100 -0.016 0.000 0.768 22 P CB 0.562 32.275 31.700 0.022 0.000 0.758 23 G N 3.074 111.851 108.800 -0.037 0.000 3.581 23 G HA2 0.162 4.127 3.960 0.009 0.000 0.248 23 G HA3 0.162 4.127 3.960 0.009 0.000 0.248 23 G C -1.547 173.336 174.900 -0.029 0.000 1.037 23 G CA -0.122 44.954 45.100 -0.040 0.000 0.902 23 G HN 0.378 nan 8.290 nan 0.000 0.512 24 P HA 0.199 nan 4.420 nan 0.000 0.330 24 P C 1.615 178.902 177.300 -0.022 0.000 1.436 24 P CA 0.554 63.642 63.100 -0.020 0.000 0.845 24 P CB -0.047 31.643 31.700 -0.017 0.000 2.027 25 G N -0.632 108.155 108.800 -0.021 0.000 3.262 25 G HA2 -0.039 3.926 3.960 0.009 0.000 0.222 25 G HA3 -0.039 3.926 3.960 0.009 0.000 0.222 25 G C 0.224 175.109 174.900 -0.026 0.000 1.269 25 G CA 0.080 45.166 45.100 -0.024 0.000 1.032 25 G HN 0.476 nan 8.290 nan 0.000 0.502 26 E N -0.628 119.558 120.200 -0.023 0.000 2.442 26 E HA -0.126 4.229 4.350 0.009 0.000 0.256 26 E C -2.234 174.354 176.600 -0.021 0.000 1.095 26 E CA 0.291 56.678 56.400 -0.021 0.000 0.747 26 E CB -1.380 28.307 29.700 -0.023 0.000 1.310 26 E HN 0.450 nan 8.360 nan 0.000 0.396 27 P HA 0.213 nan 4.420 nan 0.000 0.247 27 P C -0.028 177.264 177.300 -0.013 0.000 1.756 27 P CA -0.182 62.907 63.100 -0.018 0.000 1.117 27 P CB 0.085 31.776 31.700 -0.015 0.000 1.869 28 L N 2.893 124.111 121.223 -0.008 0.000 2.278 28 L HA 0.294 4.639 4.340 0.009 0.000 0.287 28 L C 0.073 176.947 176.870 0.006 0.000 1.072 28 L CA -0.621 54.215 54.840 -0.007 0.000 0.819 28 L CB 0.951 43.015 42.059 0.008 0.000 1.176 28 L HN 0.024 nan 8.230 nan 0.000 0.435 29 V N 4.506 124.412 119.914 -0.012 0.000 2.384 29 V HA 0.216 4.341 4.120 0.009 0.000 0.287 29 V C 0.095 176.195 176.094 0.010 0.000 1.020 29 V CA -0.728 61.585 62.300 0.021 0.000 0.850 29 V CB 1.505 33.332 31.823 0.006 0.000 0.987 29 V HN 0.421 nan 8.190 nan 0.000 0.436 30 F N 4.398 124.315 119.950 -0.057 0.000 2.623 30 F HA 0.315 4.847 4.527 0.008 0.000 0.381 30 F C 1.477 177.194 175.800 -0.139 0.000 1.081 30 F CA 1.808 59.748 58.000 -0.099 0.000 1.293 30 F CB 0.492 39.458 39.000 -0.058 0.000 1.006 30 F HN 0.874 nan 8.300 nan 0.000 0.578 31 G N 4.484 112.732 108.800 -0.920 0.000 2.212 31 G HA2 -0.360 3.605 3.960 0.009 0.000 0.267 31 G HA3 -0.360 3.605 3.960 0.009 0.000 0.267 31 G C 1.140 175.788 174.900 -0.420 0.000 1.002 31 G CA 0.730 45.459 45.100 -0.618 0.000 0.729 31 G HN 0.646 nan 8.290 nan 0.000 0.517 32 K N -0.731 119.397 120.400 -0.454 0.000 2.287 32 K HA 0.091 4.416 4.320 0.009 0.000 0.199 32 K C 0.787 177.019 176.600 -0.613 0.000 1.061 32 K CA 0.852 56.935 56.287 -0.340 0.000 0.976 32 K CB 0.377 32.781 32.500 -0.160 0.000 0.898 32 K HN 0.357 nan 8.250 nan 0.000 0.492 33 T N 2.064 116.172 114.554 -0.744 0.000 2.795 33 T HA 0.491 4.846 4.350 0.009 0.000 0.282 33 T C -0.437 173.644 174.700 -1.030 0.000 0.980 33 T CA -0.384 61.320 62.100 -0.660 0.000 1.012 33 T CB 0.487 69.186 68.868 -0.281 0.000 0.936 33 T HN -0.175 nan 8.240 nan 0.000 0.457 34 F N 1.285 120.995 119.950 -0.399 0.000 2.538 34 F HA 0.543 5.075 4.527 0.008 0.000 0.325 34 F C 1.351 176.639 175.800 -0.854 0.000 1.066 34 F CA -1.122 56.511 58.000 -0.611 0.000 0.946 34 F CB 1.388 39.784 39.000 -1.008 0.000 1.199 34 F HN 0.554 nan 8.300 nan 0.000 0.473 35 T N -2.900 111.159 114.554 -0.825 0.000 2.771 35 T HA 0.133 4.488 4.350 0.009 0.000 0.290 35 T C 0.679 174.824 174.700 -0.924 0.000 1.005 35 T CA -0.561 60.578 62.100 -1.601 0.000 0.944 35 T CB 0.651 68.733 68.868 -1.311 0.000 1.147 35 T HN 0.516 nan 8.240 nan 0.000 0.534 36 D N 0.130 120.089 120.400 -0.735 0.000 2.178 36 D HA 0.020 4.665 4.640 0.009 0.000 0.202 36 D C 0.436 176.437 176.300 -0.497 0.000 0.974 36 D CA 1.429 55.134 54.000 -0.492 0.000 0.841 36 D CB -0.102 40.630 40.800 -0.113 0.000 0.953 36 D HN 0.638 nan 8.370 nan 0.000 0.478 37 H N -1.338 117.677 119.070 -0.092 0.000 2.797 37 H HA 0.593 5.155 4.556 0.010 0.000 0.362 37 H C 0.217 175.580 175.328 0.058 0.000 1.183 37 H CA -0.869 55.180 56.048 0.001 0.000 1.197 37 H CB 1.632 31.391 29.762 -0.004 0.000 1.835 37 H HN -0.164 nan 8.280 nan 0.000 0.567 38 M N 0.433 120.125 119.600 0.153 0.000 2.569 38 M HA 0.490 4.975 4.480 0.009 0.000 0.279 38 M C -1.912 174.411 176.300 0.039 0.000 1.253 38 M CA -1.240 54.113 55.300 0.088 0.000 0.867 38 M CB 2.464 35.060 32.600 -0.008 0.000 1.727 38 M HN 0.412 nan 8.290 nan 0.000 0.467 39 L N 2.599 123.837 121.223 0.025 0.000 2.343 39 L HA 0.837 5.182 4.340 0.009 0.000 0.275 39 L C -1.200 175.659 176.870 -0.019 0.000 1.056 39 L CA -0.111 54.714 54.840 -0.025 0.000 0.804 39 L CB 1.761 43.780 42.059 -0.067 0.000 1.203 39 L HN 0.939 nan 8.230 nan 0.000 0.440 40 M N 5.347 124.906 119.600 -0.068 0.000 2.238 40 M HA 0.658 5.143 4.480 0.009 0.000 0.278 40 M C -2.070 174.167 176.300 -0.105 0.000 1.040 40 M CA -0.277 54.994 55.300 -0.049 0.000 0.969 40 M CB 1.801 34.366 32.600 -0.057 0.000 1.694 40 M HN 0.203 nan 8.290 nan 0.000 0.472 41 V N 4.022 123.880 119.914 -0.092 0.000 2.623 41 V HA 0.581 4.706 4.120 0.009 0.000 0.304 41 V C -0.720 175.496 176.094 0.204 0.000 1.054 41 V CA -0.788 61.456 62.300 -0.093 0.000 0.882 41 V CB 1.942 33.419 31.823 -0.578 0.000 1.002 41 V HN 0.821 nan 8.190 nan 0.000 0.424 42 E N 2.526 122.876 120.200 0.250 0.000 2.214 42 E HA 0.434 4.789 4.350 0.009 0.000 0.274 42 E C -1.546 175.254 176.600 0.332 0.000 0.977 42 E CA -0.607 55.950 56.400 0.262 0.000 0.827 42 E CB 2.822 32.595 29.700 0.122 0.000 1.130 42 E HN 0.683 nan 8.360 nan 0.000 0.394 43 W N 2.720 123.957 121.300 -0.104 0.000 2.656 43 W HA 0.341 5.005 4.660 0.007 0.000 0.327 43 W C -0.826 175.544 176.519 -0.249 0.000 1.041 43 W CA -0.168 56.929 57.345 -0.413 0.000 1.229 43 W CB 1.012 29.799 29.460 -1.121 0.000 1.397 43 W HN 0.531 nan 8.180 nan 0.000 0.479 44 N N 1.606 119.760 118.700 -0.910 0.000 3.184 44 N HA 0.187 4.933 4.740 0.009 0.000 0.353 44 N C 0.230 174.963 175.510 -1.295 0.000 1.441 44 N CA -0.421 52.129 53.050 -0.834 0.000 0.723 44 N CB 1.164 39.389 38.487 -0.437 0.000 1.547 44 N HN 0.514 nan 8.380 nan 0.000 0.624 45 D N 0.067 120.033 120.400 -0.724 0.000 2.333 45 D HA -0.029 4.616 4.640 0.009 0.000 0.208 45 D C 0.634 176.696 176.300 -0.396 0.000 0.984 45 D CA 1.074 54.742 54.000 -0.554 0.000 0.873 45 D CB -0.050 40.563 40.800 -0.310 0.000 0.935 45 D HN 0.261 nan 8.370 nan 0.000 0.521 46 K N 0.214 120.401 120.400 -0.356 0.000 2.486 46 K HA 0.305 4.630 4.320 0.009 0.000 0.194 46 K C 1.060 177.539 176.600 -0.202 0.000 1.033 46 K CA 0.462 56.625 56.287 -0.207 0.000 1.004 46 K CB 0.278 32.692 32.500 -0.143 0.000 0.798 46 K HN 0.299 nan 8.250 nan 0.000 0.495 47 G N 1.039 109.579 108.800 -0.433 0.000 2.512 47 G HA2 -0.241 3.724 3.960 0.009 0.000 0.210 47 G HA3 -0.241 3.724 3.960 0.009 0.000 0.210 47 G C -1.411 173.384 174.900 -0.176 0.000 1.295 47 G CA -0.741 44.170 45.100 -0.315 0.000 0.934 47 G HN 0.238 nan 8.290 nan 0.000 0.554 48 W N 1.371 122.848 121.300 0.296 0.000 2.238 48 W HA 0.507 5.173 4.660 0.010 0.000 0.321 48 W C 1.192 177.824 176.519 0.189 0.000 1.293 48 W CA 0.562 58.124 57.345 0.361 0.000 1.204 48 W CB 0.926 30.690 29.460 0.507 0.000 1.167 48 W HN 0.899 nan 8.180 nan 0.000 0.553 49 G N 1.392 110.447 108.800 0.424 0.000 2.508 49 G HA2 0.263 4.228 3.960 0.009 0.000 0.278 49 G HA3 0.263 4.228 3.960 0.009 0.000 0.278 49 G C -0.792 174.242 174.900 0.222 0.000 1.389 49 G CA -0.793 44.447 45.100 0.234 0.000 1.050 49 G HN 0.492 nan 8.290 nan 0.000 0.522 50 Q N 0.339 120.214 119.800 0.125 0.000 2.293 50 Q HA 0.239 4.584 4.340 0.009 0.000 0.251 50 Q C -2.181 173.829 176.000 0.017 0.000 0.930 50 Q CA -1.278 54.579 55.803 0.089 0.000 0.893 50 Q CB 1.201 29.976 28.738 0.061 0.000 1.215 50 Q HN 0.220 nan 8.270 nan 0.000 0.425 51 P HA 0.105 nan 4.420 nan 0.000 0.272 51 P C -1.133 176.118 177.300 -0.082 0.000 1.223 51 P CA -0.106 62.896 63.100 -0.162 0.000 0.784 51 P CB 0.605 32.216 31.700 -0.148 0.000 0.923 52 R N 2.280 122.722 120.500 -0.097 0.000 2.548 52 R HA 0.520 4.865 4.340 0.009 0.000 0.280 52 R C -1.490 174.786 176.300 -0.041 0.000 1.061 52 R CA -0.573 55.497 56.100 -0.049 0.000 0.915 52 R CB 1.041 31.321 30.300 -0.034 0.000 1.210 52 R HN 0.358 nan 8.270 nan 0.000 0.442 53 I N 5.351 125.913 120.570 -0.013 0.000 2.321 53 I HA 0.248 4.423 4.170 0.009 0.000 0.291 53 I C -0.173 175.976 176.117 0.054 0.000 0.998 53 I CA -0.324 60.985 61.300 0.015 0.000 1.227 53 I CB 1.569 39.570 38.000 0.002 0.000 1.368 53 I HN 0.663 nan 8.210 nan 0.000 0.466 54 Q N 6.877 126.717 119.800 0.067 0.000 2.544 54 Q HA 0.633 4.978 4.340 0.009 0.000 0.291 54 Q C -2.927 173.094 176.000 0.035 0.000 1.068 54 Q CA -2.403 53.434 55.803 0.057 0.000 0.785 54 Q CB 1.985 30.713 28.738 -0.016 0.000 1.481 54 Q HN 0.170 nan 8.270 nan 0.000 0.430 55 P HA -0.009 nan 4.420 nan 0.000 0.266 55 P C -0.962 176.272 177.300 -0.111 0.000 1.195 55 P CA 0.007 62.997 63.100 -0.183 0.000 0.768 55 P CB 0.143 31.759 31.700 -0.140 0.000 0.838 56 F N 4.034 123.822 119.950 -0.270 0.000 2.623 56 F HA 0.034 4.566 4.527 0.008 0.000 0.383 56 F C 0.838 176.550 175.800 -0.146 0.000 1.077 56 F CA 1.257 59.143 58.000 -0.190 0.000 1.268 56 F CB 0.180 39.076 39.000 -0.172 0.000 1.053 56 F HN 0.327 nan 8.300 nan 0.000 0.571 57 Q N 3.875 123.371 119.800 -0.505 0.000 2.633 57 Q HA 0.357 4.702 4.340 0.009 0.000 0.289 57 Q C -1.538 174.191 176.000 -0.450 0.000 0.940 57 Q CA -1.357 54.258 55.803 -0.313 0.000 0.785 57 Q CB 0.917 29.535 28.738 -0.199 0.000 1.467 57 Q HN 0.495 nan 8.270 nan 0.000 0.401 58 N N 0.598 119.127 118.700 -0.285 0.000 2.371 58 N HA 0.295 5.040 4.740 0.009 0.000 0.243 58 N C -0.453 174.877 175.510 -0.300 0.000 1.287 58 N CA 0.138 53.017 53.050 -0.285 0.000 0.911 58 N CB 0.426 38.812 38.487 -0.170 0.000 1.142 58 N HN 0.441 nan 8.380 nan 0.000 0.451 59 L N 0.475 121.517 121.223 -0.302 0.000 2.343 59 L HA 0.351 4.696 4.340 0.009 0.000 0.275 59 L C 0.387 177.155 176.870 -0.170 0.000 1.056 59 L CA -0.433 54.239 54.840 -0.279 0.000 0.804 59 L CB 1.237 43.095 42.059 -0.335 0.000 1.203 59 L HN 0.339 nan 8.230 nan 0.000 0.440 60 T N 3.879 118.355 114.554 -0.129 0.000 2.772 60 T HA 0.614 4.969 4.350 0.009 0.000 0.288 60 T C -0.355 174.316 174.700 -0.049 0.000 0.994 60 T CA -0.388 61.663 62.100 -0.081 0.000 0.951 60 T CB 0.621 69.449 68.868 -0.067 0.000 0.933 60 T HN 0.255 nan 8.240 nan 0.000 0.447 61 L N 2.637 123.843 121.223 -0.029 0.000 2.381 61 L HA 0.466 4.812 4.340 0.009 0.000 0.268 61 L C 0.311 177.213 176.870 0.055 0.000 0.997 61 L CA -1.291 53.562 54.840 0.021 0.000 0.818 61 L CB 1.750 43.822 42.059 0.022 0.000 1.310 61 L HN 0.610 nan 8.230 nan 0.000 0.416 62 H N 3.829 122.898 119.070 -0.002 0.000 2.897 62 H HA 0.066 4.627 4.556 0.008 0.000 0.347 62 H C -1.952 173.390 175.328 0.023 0.000 1.068 62 H CA -0.998 55.052 56.048 0.003 0.000 1.426 62 H CB 1.765 31.527 29.762 0.001 0.000 1.410 62 H HN 0.332 nan 8.280 nan 0.000 0.597 63 P HA -0.050 nan 4.420 nan 0.000 0.222 63 P C 0.421 177.916 177.300 0.326 0.000 1.147 63 P CA 1.549 64.717 63.100 0.113 0.000 0.790 63 P CB 0.242 31.933 31.700 -0.014 0.000 0.780 64 A N -1.214 121.875 122.820 0.448 0.000 2.345 64 A HA 0.162 4.487 4.320 0.009 0.000 0.225 64 A C 0.991 178.572 177.584 -0.004 0.000 1.243 64 A CA -0.058 52.014 52.037 0.058 0.000 0.875 64 A CB -0.807 18.174 19.000 -0.031 0.000 0.929 64 A HN 0.103 nan 8.150 nan 0.000 0.502 65 S N 1.169 116.974 115.700 0.175 0.000 2.673 65 S HA 0.037 4.513 4.470 0.009 0.000 0.308 65 S C 1.625 176.302 174.600 0.130 0.000 1.246 65 S CA 0.440 58.710 58.200 0.117 0.000 1.077 65 S CB 0.135 63.412 63.200 0.129 0.000 0.814 65 S HN 0.830 nan 8.310 nan 0.000 0.503 66 S N 3.684 119.432 115.700 0.080 0.000 2.493 66 S HA -0.140 4.335 4.470 0.009 0.000 0.243 66 S C 1.920 176.586 174.600 0.111 0.000 0.991 66 S CA 1.056 59.322 58.200 0.110 0.000 0.957 66 S CB -0.680 62.630 63.200 0.183 0.000 0.756 66 S HN 0.951 nan 8.310 nan 0.000 0.521 67 S N 1.877 117.639 115.700 0.102 0.000 2.428 67 S HA 0.130 4.605 4.470 0.009 0.000 0.230 67 S C 1.639 176.274 174.600 0.057 0.000 1.014 67 S CA 0.677 58.933 58.200 0.092 0.000 0.957 67 S CB -0.638 62.622 63.200 0.100 0.000 0.784 67 S HN 0.577 nan 8.310 nan 0.000 0.499 68 L N -0.359 120.886 121.223 0.036 0.000 2.463 68 L HA 0.273 4.618 4.340 0.009 0.000 0.219 68 L C 2.537 179.268 176.870 -0.232 0.000 1.088 68 L CA 0.463 55.261 54.840 -0.069 0.000 0.849 68 L CB -0.306 41.701 42.059 -0.087 0.000 1.012 68 L HN 0.374 nan 8.230 nan 0.000 0.468 69 H N -1.404 117.505 119.070 -0.268 0.000 2.460 69 H HA 0.110 4.671 4.556 0.008 0.000 0.297 69 H C 0.563 175.514 175.328 -0.629 0.000 1.023 69 H CA 0.933 56.638 56.048 -0.572 0.000 1.321 69 H CB 0.758 29.922 29.762 -0.998 0.000 1.455 69 H HN 0.214 nan 8.280 nan 0.000 0.539 70 Y N 0.167 120.565 120.300 0.163 0.000 2.716 70 Y HA 0.258 4.813 4.550 0.008 0.000 0.260 70 Y C 0.904 176.852 175.900 0.079 0.000 1.141 70 Y CA -0.703 57.458 58.100 0.103 0.000 1.168 70 Y CB 0.543 39.054 38.460 0.086 0.000 1.189 70 Y HN -0.076 nan 8.280 nan 0.000 0.549 71 S N 0.939 116.726 115.700 0.144 0.000 3.549 71 S HA -0.205 4.270 4.470 0.009 0.000 0.366 71 S C -0.044 174.629 174.600 0.123 0.000 1.012 71 S CA 0.109 58.382 58.200 0.120 0.000 1.141 71 S CB -1.382 61.890 63.200 0.120 0.000 0.910 71 S HN 0.484 nan 8.310 nan 0.000 0.471 72 L N 2.420 123.719 121.223 0.127 0.000 2.387 72 L HA 0.311 4.656 4.340 0.009 0.000 0.267 72 L C 0.554 177.482 176.870 0.097 0.000 1.197 72 L CA 0.125 55.027 54.840 0.103 0.000 1.070 72 L CB -0.169 41.955 42.059 0.107 0.000 1.349 72 L HN 0.538 nan 8.230 nan 0.000 0.422 73 Q N 4.056 123.916 119.800 0.100 0.000 2.353 73 Q HA 0.737 5.082 4.340 0.009 0.000 0.275 73 Q C -1.609 174.474 176.000 0.139 0.000 1.029 73 Q CA -1.043 54.828 55.803 0.115 0.000 0.848 73 Q CB 2.758 31.572 28.738 0.126 0.000 1.390 73 Q HN 0.294 nan 8.270 nan 0.000 0.401 74 L N -0.514 120.792 121.223 0.139 0.000 2.479 74 L HA 0.864 5.209 4.340 0.009 0.000 0.255 74 L C -1.542 175.448 176.870 0.200 0.000 1.026 74 L CA -0.933 53.999 54.840 0.153 0.000 0.842 74 L CB 1.698 43.786 42.059 0.048 0.000 1.444 74 L HN 0.906 nan 8.230 nan 0.000 0.409 75 F N -1.262 118.672 119.950 -0.026 0.000 2.715 75 F HA 0.936 5.468 4.527 0.008 0.000 0.318 75 F C -0.832 174.937 175.800 -0.050 0.000 1.141 75 F CA -0.619 57.337 58.000 -0.074 0.000 0.950 75 F CB 1.321 40.272 39.000 -0.083 0.000 1.374 75 F HN 0.559 nan 8.300 nan 0.000 0.477 76 E N -0.413 119.806 120.200 0.031 0.000 2.433 76 E HA 0.702 5.057 4.350 0.009 0.000 0.273 76 E C -1.358 175.277 176.600 0.059 0.000 0.950 76 E CA -0.963 55.388 56.400 -0.082 0.000 0.796 76 E CB 2.141 31.783 29.700 -0.098 0.000 1.330 76 E HN 1.086 nan 8.360 nan 0.000 0.455 77 G N 1.063 109.848 108.800 -0.025 0.000 2.711 77 G HA2 0.589 4.554 3.960 0.009 0.000 0.288 77 G HA3 0.589 4.554 3.960 0.009 0.000 0.288 77 G C -0.624 174.192 174.900 -0.139 0.000 1.451 77 G CA -0.517 44.513 45.100 -0.117 0.000 1.186 77 G HN 0.316 nan 8.290 nan 0.000 0.560 78 M N 0.364 119.763 119.600 -0.335 0.000 2.721 78 M HA 0.743 5.228 4.480 0.009 0.000 0.271 78 M C -1.735 174.464 176.300 -0.168 0.000 1.259 78 M CA -1.118 54.105 55.300 -0.129 0.000 0.835 78 M CB 2.325 34.861 32.600 -0.106 0.000 1.689 78 M HN 0.220 nan 8.290 nan 0.000 0.470 79 K N 0.610 120.990 120.400 -0.033 0.000 2.328 79 K HA 0.875 5.200 4.320 0.009 0.000 0.246 79 K C -1.409 175.074 176.600 -0.195 0.000 0.955 79 K CA -0.826 55.350 56.287 -0.185 0.000 0.817 79 K CB 2.625 34.891 32.500 -0.389 0.000 1.208 79 K HN 0.810 nan 8.250 nan 0.000 0.432 80 A N 2.607 125.234 122.820 -0.322 0.000 2.318 80 A HA 0.719 5.044 4.320 0.009 0.000 0.317 80 A C -1.336 176.056 177.584 -0.321 0.000 1.159 80 A CA -0.580 51.377 52.037 -0.133 0.000 0.799 80 A CB 0.203 19.178 19.000 -0.040 0.000 1.194 80 A HN 0.524 nan 8.150 nan 0.000 0.479 81 F N 1.001 120.915 119.950 -0.060 0.000 2.508 81 F HA 0.541 5.073 4.527 0.008 0.000 0.325 81 F C 0.485 176.258 175.800 -0.046 0.000 1.090 81 F CA -0.640 57.264 58.000 -0.159 0.000 0.945 81 F CB 2.217 40.881 39.000 -0.560 0.000 1.156 81 F HN 0.513 nan 8.300 nan 0.000 0.463 82 K N 1.653 122.195 120.400 0.236 0.000 2.263 82 K HA 0.594 4.919 4.320 0.009 0.000 0.272 82 K C 0.135 176.925 176.600 0.317 0.000 1.033 82 K CA -0.362 56.058 56.287 0.222 0.000 0.884 82 K CB 0.918 33.523 32.500 0.175 0.000 1.107 82 K HN 0.896 nan 8.250 nan 0.000 0.460 83 G N 2.368 111.314 108.800 0.244 0.000 2.562 83 G HA2 0.016 3.981 3.960 0.009 0.000 0.275 83 G HA3 0.016 3.981 3.960 0.009 0.000 0.275 83 G C 0.574 175.574 174.900 0.167 0.000 1.196 83 G CA -0.401 44.852 45.100 0.255 0.000 0.908 83 G HN 0.706 nan 8.290 nan 0.000 0.524 84 K N 0.214 120.691 120.400 0.129 0.000 2.089 84 K HA -0.202 4.123 4.320 0.009 0.000 0.210 84 K C 2.074 178.714 176.600 0.066 0.000 1.048 84 K CA 2.390 58.723 56.287 0.077 0.000 0.926 84 K CB -0.222 32.310 32.500 0.053 0.000 0.714 84 K HN 0.604 nan 8.250 nan 0.000 0.448 85 D N -0.351 120.090 120.400 0.069 0.000 2.354 85 D HA -0.221 4.424 4.640 0.009 0.000 0.216 85 D C 0.939 177.270 176.300 0.053 0.000 0.970 85 D CA 1.475 55.508 54.000 0.054 0.000 0.905 85 D CB -0.084 40.747 40.800 0.053 0.000 0.903 85 D HN 0.511 nan 8.370 nan 0.000 0.508 86 Q N -1.244 118.597 119.800 0.068 0.000 2.406 86 Q HA -0.254 4.091 4.340 0.009 0.000 0.164 86 Q C -0.533 175.507 176.000 0.067 0.000 0.570 86 Q CA 1.025 56.866 55.803 0.064 0.000 1.324 86 Q CB -2.120 26.644 28.738 0.043 0.000 1.119 86 Q HN 0.444 nan 8.270 nan 0.000 1.026 87 Q N 1.521 121.363 119.800 0.069 0.000 2.289 87 Q HA 0.523 4.868 4.340 0.009 0.000 0.273 87 Q C -0.650 175.399 176.000 0.082 0.000 1.029 87 Q CA 0.400 56.240 55.803 0.061 0.000 0.896 87 Q CB 1.191 29.962 28.738 0.056 0.000 1.182 87 Q HN 0.261 nan 8.270 nan 0.000 0.385 88 V N 5.630 125.585 119.914 0.069 0.000 2.481 88 V HA 0.551 4.676 4.120 0.009 0.000 0.286 88 V C -0.025 176.119 176.094 0.084 0.000 1.042 88 V CA -0.455 61.897 62.300 0.087 0.000 0.928 88 V CB 1.464 33.330 31.823 0.072 0.000 0.986 88 V HN 0.726 nan 8.190 nan 0.000 0.462 89 R N 4.063 124.643 120.500 0.134 0.000 2.673 89 R HA 0.655 5.000 4.340 0.009 0.000 0.281 89 R C -1.557 174.891 176.300 0.246 0.000 0.991 89 R CA -0.839 55.355 56.100 0.157 0.000 0.896 89 R CB 2.259 32.651 30.300 0.152 0.000 1.201 89 R HN 0.526 nan 8.270 nan 0.000 0.457 90 L N 2.419 123.791 121.223 0.248 0.000 2.307 90 L HA 0.427 4.772 4.340 0.009 0.000 0.282 90 L C -0.531 176.487 176.870 0.247 0.000 1.051 90 L CA -0.699 54.274 54.840 0.222 0.000 0.804 90 L CB 0.881 43.001 42.059 0.101 0.000 1.197 90 L HN 0.480 nan 8.230 nan 0.000 0.431 91 F N 4.114 124.155 119.950 0.151 0.000 2.413 91 F HA 0.291 4.824 4.527 0.009 0.000 0.359 91 F C 0.825 176.607 175.800 -0.030 0.000 1.122 91 F CA -0.642 57.415 58.000 0.095 0.000 1.160 91 F CB -0.033 39.064 39.000 0.162 0.000 1.146 91 F HN 0.466 nan 8.300 nan 0.000 0.514 92 R N 4.177 124.371 120.500 -0.511 0.000 3.266 92 R HA -0.207 4.138 4.340 0.009 0.000 0.245 92 R C -2.124 173.969 176.300 -0.345 0.000 0.941 92 R CA 0.451 56.311 56.100 -0.399 0.000 0.638 92 R CB -1.666 28.142 30.300 -0.820 0.000 1.019 92 R HN 0.501 nan 8.270 nan 0.000 0.462 93 P HA -0.212 nan 4.420 nan 0.000 0.216 93 P C 1.219 178.242 177.300 -0.461 0.000 1.150 93 P CA 1.205 63.943 63.100 -0.604 0.000 0.843 93 P CB -0.180 30.955 31.700 -0.941 0.000 0.787 94 W N -0.398 120.765 121.300 -0.229 0.000 2.321 94 W HA -0.146 4.518 4.660 0.006 0.000 0.306 94 W C 2.038 178.464 176.519 -0.155 0.000 1.217 94 W CA 0.849 58.084 57.345 -0.183 0.000 1.257 94 W CB -1.533 27.836 29.460 -0.151 0.000 1.145 94 W HN 0.013 nan 8.180 nan 0.000 0.509 95 L N 0.337 121.601 121.223 0.069 0.000 2.083 95 L HA -0.225 4.120 4.340 0.009 0.000 0.209 95 L C 2.246 179.083 176.870 -0.055 0.000 1.083 95 L CA 1.239 56.065 54.840 -0.023 0.000 0.752 95 L CB -1.028 40.977 42.059 -0.090 0.000 0.899 95 L HN 0.045 nan 8.230 nan 0.000 0.433 96 N N -0.161 118.487 118.700 -0.085 0.000 2.188 96 N HA -0.131 4.615 4.740 0.009 0.000 0.184 96 N C 1.882 177.359 175.510 -0.055 0.000 1.018 96 N CA 1.236 54.234 53.050 -0.086 0.000 0.858 96 N CB -0.053 38.366 38.487 -0.114 0.000 0.989 96 N HN 0.298 nan 8.380 nan 0.000 0.426 97 M N 1.148 120.719 119.600 -0.048 0.000 2.132 97 M HA -0.088 4.397 4.480 0.009 0.000 0.263 97 M C 1.273 177.577 176.300 0.007 0.000 1.065 97 M CA 1.196 56.507 55.300 0.019 0.000 1.122 97 M CB -1.037 31.571 32.600 0.013 0.000 1.365 97 M HN -0.005 nan 8.290 nan 0.000 0.411 98 D N 0.011 120.400 120.400 -0.017 0.000 2.092 98 D HA -0.165 4.480 4.640 0.009 0.000 0.193 98 D C 2.119 178.391 176.300 -0.045 0.000 0.994 98 D CA 1.226 55.201 54.000 -0.042 0.000 0.828 98 D CB -0.335 40.444 40.800 -0.036 0.000 0.963 98 D HN 0.327 nan 8.370 nan 0.000 0.450 99 R N 0.039 120.514 120.500 -0.042 0.000 2.081 99 R HA -0.065 4.280 4.340 0.009 0.000 0.235 99 R C 2.348 178.640 176.300 -0.014 0.000 1.131 99 R CA 1.003 57.077 56.100 -0.043 0.000 0.960 99 R CB -0.234 30.023 30.300 -0.071 0.000 0.856 99 R HN 0.147 nan 8.270 nan 0.000 0.436 100 M N 0.161 119.763 119.600 0.003 0.000 2.117 100 M HA -0.179 4.307 4.480 0.009 0.000 0.262 100 M C 1.925 178.269 176.300 0.074 0.000 1.065 100 M CA 1.481 56.818 55.300 0.061 0.000 1.114 100 M CB -0.037 32.651 32.600 0.146 0.000 1.361 100 M HN 0.287 nan 8.290 nan 0.000 0.408 101 L N 0.360 121.567 121.223 -0.026 0.000 2.093 101 L HA -0.155 4.191 4.340 0.009 0.000 0.208 101 L C 2.401 179.210 176.870 -0.102 0.000 1.085 101 L CA 1.726 56.444 54.840 -0.204 0.000 0.755 101 L CB -0.506 41.329 42.059 -0.374 0.000 0.904 101 L HN 0.239 nan 8.230 nan 0.000 0.435 102 R N -1.347 119.134 120.500 -0.032 0.000 2.081 102 R HA -0.133 4.212 4.340 0.009 0.000 0.235 102 R C 2.301 178.641 176.300 0.066 0.000 1.131 102 R CA 1.601 57.730 56.100 0.048 0.000 0.960 102 R CB -0.484 29.883 30.300 0.112 0.000 0.856 102 R HN 0.360 nan 8.270 nan 0.000 0.436 103 S N 0.723 116.474 115.700 0.085 0.000 2.356 103 S HA -0.168 4.307 4.470 0.009 0.000 0.223 103 S C 2.092 176.643 174.600 -0.081 0.000 1.032 103 S CA 1.259 59.464 58.200 0.009 0.000 1.005 103 S CB -0.255 62.964 63.200 0.032 0.000 0.867 103 S HN 0.488 nan 8.310 nan 0.000 0.449 104 A N 1.224 124.030 122.820 -0.024 0.000 1.892 104 A HA -0.183 4.142 4.320 0.009 0.000 0.218 104 A C 2.139 179.667 177.584 -0.093 0.000 1.188 104 A CA 2.018 54.041 52.037 -0.024 0.000 0.631 104 A CB -0.651 18.373 19.000 0.040 0.000 0.822 104 A HN 0.417 nan 8.150 nan 0.000 0.447 105 M N -1.347 118.185 119.600 -0.113 0.000 2.159 105 M HA -0.063 4.423 4.480 0.009 0.000 0.263 105 M C 2.070 178.271 176.300 -0.166 0.000 1.063 105 M CA 1.566 56.790 55.300 -0.126 0.000 1.110 105 M CB -0.372 32.165 32.600 -0.104 0.000 1.374 105 M HN 0.399 nan 8.290 nan 0.000 0.411 106 R N 0.185 120.524 120.500 -0.267 0.000 2.096 106 R HA -0.005 4.340 4.340 0.009 0.000 0.235 106 R C 1.231 177.371 176.300 -0.267 0.000 1.127 106 R CA 1.556 57.411 56.100 -0.408 0.000 0.968 106 R CB -0.741 28.969 30.300 -0.984 0.000 0.861 106 R HN 0.425 nan 8.270 nan 0.000 0.440 107 L N -0.669 120.436 121.223 -0.197 0.000 2.653 107 L HA 0.124 4.469 4.340 0.009 0.000 0.231 107 L C 0.092 176.913 176.870 -0.083 0.000 1.153 107 L CA -0.227 54.544 54.840 -0.114 0.000 0.933 107 L CB -0.016 42.000 42.059 -0.072 0.000 1.175 107 L HN 0.216 nan 8.230 nan 0.000 0.473 108 C N 0.565 119.805 119.300 -0.100 0.000 4.365 108 C HA -0.188 4.277 4.460 0.009 0.000 0.299 108 C C 0.882 175.802 174.990 -0.117 0.000 1.409 108 C CA 0.003 58.966 59.018 -0.091 0.000 2.007 108 C CB -3.179 24.525 27.740 -0.060 0.000 1.264 108 C HN 0.381 nan 8.230 nan 0.000 0.777 109 L N 0.385 121.529 121.223 -0.131 0.000 2.375 109 L HA 0.482 4.827 4.340 0.009 0.000 0.268 109 L C -1.799 174.896 176.870 -0.292 0.000 1.058 109 L CA -1.855 52.872 54.840 -0.187 0.000 0.803 109 L CB 0.678 42.692 42.059 -0.075 0.000 1.212 109 L HN -0.128 nan 8.230 nan 0.000 0.451 110 P HA -0.022 nan 4.420 nan 0.000 0.263 110 P C -0.503 176.773 177.300 -0.041 0.000 1.195 110 P CA 0.133 62.810 63.100 -0.704 0.000 0.762 110 P CB 0.646 31.276 31.700 -1.784 0.000 0.799 111 S N 3.258 118.933 115.700 -0.042 0.000 2.593 111 S HA 0.621 5.097 4.470 0.009 0.000 0.269 111 S C -0.426 174.307 174.600 0.221 0.000 1.334 111 S CA -0.316 57.862 58.200 -0.037 0.000 1.015 111 S CB -0.388 62.751 63.200 -0.102 0.000 0.912 111 S HN 0.339 nan 8.310 nan 0.000 0.541 112 F N 0.187 120.153 119.950 0.026 0.000 2.715 112 F HA 0.550 5.082 4.527 0.007 0.000 0.318 112 F C -0.807 174.820 175.800 -0.288 0.000 1.141 112 F CA -1.407 56.462 58.000 -0.218 0.000 0.950 112 F CB 0.576 39.276 39.000 -0.500 0.000 1.374 112 F HN 0.392 nan 8.300 nan 0.000 0.477 113 D N 1.398 121.667 120.400 -0.219 0.000 2.316 113 D HA 0.192 4.838 4.640 0.009 0.000 0.245 113 D C 0.416 176.695 176.300 -0.036 0.000 1.171 113 D CA -0.007 53.886 54.000 -0.179 0.000 0.856 113 D CB 1.543 42.218 40.800 -0.207 0.000 1.090 113 D HN 0.686 nan 8.370 nan 0.000 0.476 114 K N 2.821 123.199 120.400 -0.035 0.000 2.147 114 K HA -0.064 4.261 4.320 0.009 0.000 0.205 114 K C 1.862 178.480 176.600 0.030 0.000 1.049 114 K CA 0.825 57.154 56.287 0.070 0.000 0.936 114 K CB 0.300 32.801 32.500 0.002 0.000 0.722 114 K HN 0.469 nan 8.250 nan 0.000 0.446 115 L N 0.864 122.090 121.223 0.004 0.000 2.179 115 L HA -0.109 4.236 4.340 0.009 0.000 0.208 115 L C 2.234 179.102 176.870 -0.003 0.000 1.096 115 L CA 0.742 55.593 54.840 0.018 0.000 0.779 115 L CB -0.221 41.867 42.059 0.049 0.000 0.922 115 L HN 0.147 nan 8.230 nan 0.000 0.443 116 E N 0.171 120.342 120.200 -0.049 0.000 2.072 116 E HA -0.207 4.148 4.350 0.009 0.000 0.191 116 E C 2.125 178.729 176.600 0.008 0.000 0.985 116 E CA 0.993 57.356 56.400 -0.062 0.000 0.801 116 E CB -0.260 29.305 29.700 -0.225 0.000 0.750 116 E HN 0.267 nan 8.360 nan 0.000 0.452 117 L N 1.129 122.343 121.223 -0.015 0.000 2.046 117 L HA -0.126 4.219 4.340 0.009 0.000 0.208 117 L C 2.293 179.151 176.870 -0.020 0.000 1.077 117 L CA 1.217 56.089 54.840 0.054 0.000 0.747 117 L CB -0.730 41.300 42.059 -0.049 0.000 0.896 117 L HN 0.097 nan 8.230 nan 0.000 0.432 118 L N -0.412 120.766 121.223 -0.075 0.000 2.042 118 L HA -0.186 4.159 4.340 0.009 0.000 0.210 118 L C 2.474 179.306 176.870 -0.064 0.000 1.076 118 L CA 1.765 56.495 54.840 -0.183 0.000 0.749 118 L CB -0.972 40.862 42.059 -0.375 0.000 0.893 118 L HN 0.335 nan 8.230 nan 0.000 0.432 119 E N -0.497 119.718 120.200 0.026 0.000 2.031 119 E HA -0.207 4.149 4.350 0.009 0.000 0.193 119 E C 2.322 178.964 176.600 0.070 0.000 0.994 119 E CA 1.675 58.134 56.400 0.098 0.000 0.800 119 E CB -0.713 29.043 29.700 0.093 0.000 0.752 119 E HN 0.625 nan 8.360 nan 0.000 0.447 120 C N 0.336 119.668 119.300 0.053 0.000 2.413 120 C HA -0.092 4.374 4.460 0.009 0.000 0.277 120 C C 2.793 177.783 174.990 -0.000 0.000 1.265 120 C CA 0.376 59.409 59.018 0.025 0.000 1.752 120 C CB -1.052 26.697 27.740 0.014 0.000 1.998 120 C HN 0.402 nan 8.230 nan 0.000 0.489 121 I N 0.241 120.802 120.570 -0.015 0.000 2.252 121 I HA -0.189 3.986 4.170 0.009 0.000 0.245 121 I C 2.886 179.013 176.117 0.015 0.000 1.102 121 I CA 1.335 62.616 61.300 -0.030 0.000 1.385 121 I CB -0.550 37.402 38.000 -0.079 0.000 1.064 121 I HN 0.328 nan 8.210 nan 0.000 0.414 122 R N 0.943 121.486 120.500 0.070 0.000 2.081 122 R HA -0.161 4.184 4.340 0.009 0.000 0.235 122 R C 2.465 178.804 176.300 0.065 0.000 1.131 122 R CA 1.300 57.480 56.100 0.132 0.000 0.960 122 R CB -0.048 30.405 30.300 0.255 0.000 0.856 122 R HN 0.222 nan 8.270 nan 0.000 0.436 123 R N 0.571 121.098 120.500 0.046 0.000 2.096 123 R HA -0.141 4.204 4.340 0.009 0.000 0.235 123 R C 2.285 178.584 176.300 -0.002 0.000 1.127 123 R CA 0.871 56.982 56.100 0.018 0.000 0.968 123 R CB -0.861 29.448 30.300 0.014 0.000 0.861 123 R HN 0.264 nan 8.270 nan 0.000 0.440 124 L N 1.203 122.425 121.223 -0.002 0.000 2.056 124 L HA -0.058 4.287 4.340 0.009 0.000 0.207 124 L C 2.145 179.017 176.870 0.003 0.000 1.078 124 L CA 1.531 56.366 54.840 -0.008 0.000 0.749 124 L CB -0.363 41.694 42.059 -0.003 0.000 0.901 124 L HN 0.040 nan 8.230 nan 0.000 0.433 125 I N -0.628 119.952 120.570 0.017 0.000 2.315 125 I HA -0.263 3.912 4.170 0.009 0.000 0.248 125 I C 2.461 178.601 176.117 0.038 0.000 1.117 125 I CA 1.398 62.717 61.300 0.032 0.000 1.404 125 I CB -0.398 37.624 38.000 0.037 0.000 1.071 125 I HN 0.436 nan 8.210 nan 0.000 0.419 126 E N 1.136 121.350 120.200 0.023 0.000 2.038 126 E HA -0.202 4.153 4.350 0.009 0.000 0.195 126 E C 2.318 178.921 176.600 0.005 0.000 1.000 126 E CA 1.726 58.135 56.400 0.016 0.000 0.803 126 E CB 0.099 29.802 29.700 0.005 0.000 0.750 126 E HN 0.215 nan 8.360 nan 0.000 0.448 127 V N 1.467 121.362 119.914 -0.033 0.000 2.324 127 V HA -0.236 3.889 4.120 0.009 0.000 0.250 127 V C 1.205 177.286 176.094 -0.023 0.000 1.060 127 V CA 2.129 64.370 62.300 -0.098 0.000 1.042 127 V CB -0.337 31.338 31.823 -0.246 0.000 0.650 127 V HN 0.286 nan 8.190 nan 0.000 0.450 128 D N -0.650 119.787 120.400 0.063 0.000 2.395 128 D HA 0.051 4.696 4.640 0.009 0.000 0.226 128 D C 1.865 178.335 176.300 0.284 0.000 1.146 128 D CA 0.024 54.176 54.000 0.253 0.000 0.830 128 D CB 0.006 40.913 40.800 0.180 0.000 0.958 128 D HN 0.628 nan 8.370 nan 0.000 0.501 129 K N 0.240 120.733 120.400 0.154 0.000 2.173 129 K HA -0.182 4.143 4.320 0.009 0.000 0.207 129 K C 0.815 177.493 176.600 0.129 0.000 1.046 129 K CA 1.114 57.475 56.287 0.123 0.000 0.929 129 K CB -0.003 32.539 32.500 0.071 0.000 0.720 129 K HN -0.092 nan 8.250 nan 0.000 0.453 130 D N -0.064 120.403 120.400 0.112 0.000 2.378 130 D HA -0.108 4.537 4.640 0.009 0.000 0.222 130 D C 0.796 177.069 176.300 -0.046 0.000 0.980 130 D CA 0.801 54.801 54.000 0.001 0.000 0.907 130 D CB -0.093 40.658 40.800 -0.082 0.000 0.899 130 D HN 0.465 nan 8.370 nan 0.000 0.527 131 W N 0.554 121.867 121.300 0.022 0.000 3.197 131 W HA 0.081 4.745 4.660 0.008 0.000 0.274 131 W C 0.489 177.013 176.519 0.009 0.000 1.297 131 W CA -0.115 57.239 57.345 0.015 0.000 1.662 131 W CB 0.262 29.733 29.460 0.019 0.000 1.106 131 W HN -0.320 nan 8.180 nan 0.000 0.663 132 V N 5.105 125.140 119.914 0.202 0.000 2.397 132 V HA 0.083 4.208 4.120 0.009 0.000 0.262 132 V C -1.190 174.965 176.094 0.102 0.000 1.047 132 V CA -1.677 60.701 62.300 0.131 0.000 1.003 132 V CB -0.604 31.280 31.823 0.103 0.000 1.037 132 V HN -0.203 nan 8.190 nan 0.000 0.480 133 P HA 0.197 nan 4.420 nan 0.000 0.273 133 P C -0.454 176.916 177.300 0.117 0.000 1.250 133 P CA -0.070 63.081 63.100 0.085 0.000 0.793 133 P CB 1.028 32.775 31.700 0.080 0.000 1.011 134 D N -2.478 117.983 120.400 0.102 0.000 2.516 134 D HA 0.236 4.881 4.640 0.009 0.000 0.241 134 D C 0.552 176.899 176.300 0.079 0.000 1.246 134 D CA -0.320 53.759 54.000 0.132 0.000 0.808 134 D CB -0.550 40.313 40.800 0.105 0.000 1.147 134 D HN 0.392 nan 8.370 nan 0.000 0.527 135 A N 0.907 123.757 122.820 0.051 0.000 2.507 135 A HA 0.513 4.838 4.320 0.009 0.000 0.235 135 A C 0.977 178.555 177.584 -0.009 0.000 1.070 135 A CA 0.058 52.101 52.037 0.010 0.000 0.768 135 A CB -0.108 18.898 19.000 0.010 0.000 1.011 135 A HN 0.550 nan 8.150 nan 0.000 0.502 136 A N 0.841 123.621 122.820 -0.066 0.000 2.565 136 A HA 0.454 4.779 4.320 0.009 0.000 0.237 136 A C 1.737 179.298 177.584 -0.038 0.000 1.053 136 A CA 0.952 52.911 52.037 -0.129 0.000 0.755 136 A CB -0.902 18.029 19.000 -0.115 0.000 0.980 136 A HN 2.801 nan 8.150 nan 0.000 0.506 137 G N 1.595 110.390 108.800 -0.008 0.000 2.184 137 G HA2 -0.200 3.765 3.960 0.009 0.000 0.264 137 G HA3 -0.200 3.765 3.960 0.009 0.000 0.264 137 G C 0.610 175.636 174.900 0.209 0.000 0.975 137 G CA 1.416 46.600 45.100 0.140 0.000 0.642 137 G HN 2.216 nan 8.290 nan 0.000 0.536 138 T N -1.528 113.153 114.554 0.211 0.000 2.927 138 T HA 0.855 5.211 4.350 0.009 0.000 0.281 138 T C 0.167 174.995 174.700 0.214 0.000 0.998 138 T CA 0.750 62.957 62.100 0.179 0.000 1.019 138 T CB 2.317 71.257 68.868 0.120 0.000 1.061 138 T HN 1.945 nan 8.240 nan 0.000 0.518 139 S N 0.594 116.339 115.700 0.075 0.000 2.656 139 S HA 0.552 5.027 4.470 0.009 0.000 0.265 139 S C -1.862 172.696 174.600 -0.070 0.000 1.132 139 S CA -1.131 57.011 58.200 -0.097 0.000 0.819 139 S CB 0.924 63.849 63.200 -0.457 0.000 1.119 139 S HN 0.973 nan 8.310 nan 0.000 0.476 140 L N 1.776 122.917 121.223 -0.136 0.000 2.296 140 L HA 0.671 5.016 4.340 0.009 0.000 0.286 140 L C -1.315 175.531 176.870 -0.040 0.000 1.023 140 L CA -0.502 54.311 54.840 -0.045 0.000 0.812 140 L CB 1.206 43.252 42.059 -0.022 0.000 1.223 140 L HN 0.810 nan 8.230 nan 0.000 0.421 141 Y N 4.792 125.024 120.300 -0.112 0.000 2.327 141 Y HA 0.579 5.135 4.550 0.009 0.000 0.336 141 Y C -0.704 175.160 175.900 -0.060 0.000 1.035 141 Y CA -0.443 57.611 58.100 -0.077 0.000 1.165 141 Y CB 1.205 39.603 38.460 -0.103 0.000 1.181 141 Y HN 0.371 nan 8.280 nan 0.000 0.494 142 V N 7.466 127.080 119.914 -0.500 0.000 2.398 142 V HA 0.441 4.566 4.120 0.009 0.000 0.286 142 V C -0.540 175.262 176.094 -0.488 0.000 1.026 142 V CA -0.835 61.254 62.300 -0.351 0.000 0.868 142 V CB 1.287 32.963 31.823 -0.246 0.000 0.982 142 V HN 0.600 nan 8.190 nan 0.000 0.443 143 R N 6.862 127.233 120.500 -0.215 0.000 2.402 143 R HA 0.511 4.856 4.340 0.009 0.000 0.290 143 R C -3.062 173.182 176.300 -0.094 0.000 1.321 143 R CA -2.097 53.940 56.100 -0.104 0.000 1.283 143 R CB 1.143 31.501 30.300 0.096 0.000 1.111 143 R HN 0.386 nan 8.270 nan 0.000 0.578 144 P HA 0.284 nan 4.420 nan 0.000 0.277 144 P C -1.099 176.062 177.300 -0.233 0.000 1.240 144 P CA -0.481 62.501 63.100 -0.197 0.000 0.798 144 P CB 1.426 33.026 31.700 -0.166 0.000 0.979 145 V N 2.524 122.173 119.914 -0.442 0.000 2.891 145 V HA 0.418 4.543 4.120 0.009 0.000 0.304 145 V C -1.079 174.781 176.094 -0.390 0.000 1.171 145 V CA -0.559 61.455 62.300 -0.477 0.000 0.943 145 V CB 2.211 33.437 31.823 -0.996 0.000 1.037 145 V HN 0.312 nan 8.190 nan 0.000 0.427 146 L N 6.353 127.494 121.223 -0.136 0.000 2.406 146 L HA 0.823 5.168 4.340 0.009 0.000 0.272 146 L C -0.755 176.148 176.870 0.056 0.000 0.980 146 L CA -0.183 54.656 54.840 -0.003 0.000 0.831 146 L CB 1.539 43.644 42.059 0.078 0.000 1.253 146 L HN 0.705 nan 8.230 nan 0.000 0.406 147 I N 1.103 121.738 120.570 0.108 0.000 2.730 147 I HA 0.879 5.054 4.170 0.009 0.000 0.298 147 I C 0.344 176.532 176.117 0.118 0.000 1.089 147 I CA -0.892 60.481 61.300 0.122 0.000 1.041 147 I CB 2.140 40.236 38.000 0.161 0.000 1.235 147 I HN 0.677 nan 8.210 nan 0.000 0.423 148 G N 1.872 110.732 108.800 0.101 0.000 2.527 148 G HA2 0.242 4.207 3.960 0.009 0.000 0.248 148 G HA3 0.242 4.207 3.960 0.009 0.000 0.248 148 G C -0.288 174.677 174.900 0.108 0.000 1.231 148 G CA -0.204 44.955 45.100 0.099 0.000 0.838 148 G HN 0.788 nan 8.290 nan 0.000 0.570 149 N N -0.214 118.549 118.700 0.106 0.000 2.622 149 N HA 0.056 4.801 4.740 0.009 0.000 0.293 149 N C -0.566 174.973 175.510 0.048 0.000 1.788 149 N CA -0.291 52.810 53.050 0.085 0.000 0.860 149 N CB 0.515 39.058 38.487 0.093 0.000 1.388 149 N HN 0.448 nan 8.380 nan 0.000 0.496 150 E N 0.654 120.877 120.200 0.038 0.000 2.289 150 E HA 0.242 4.597 4.350 0.009 0.000 0.278 150 E C -2.234 174.305 176.600 -0.103 0.000 1.032 150 E CA -1.591 54.800 56.400 -0.015 0.000 0.854 150 E CB 1.378 31.089 29.700 0.019 0.000 1.046 150 E HN 0.229 nan 8.360 nan 0.000 0.409 151 P HA 0.080 nan 4.420 nan 0.000 0.218 151 P C -0.847 176.238 177.300 -0.359 0.000 1.793 151 P CA 0.107 62.867 63.100 -0.567 0.000 0.941 151 P CB 0.195 31.407 31.700 -0.813 0.000 1.919 152 S N 0.372 115.958 115.700 -0.190 0.000 2.543 152 S HA 0.315 4.790 4.470 0.009 0.000 0.271 152 S C 0.278 174.850 174.600 -0.046 0.000 1.148 152 S CA -0.665 57.473 58.200 -0.103 0.000 0.914 152 S CB 0.827 63.992 63.200 -0.059 0.000 1.096 152 S HN 0.016 nan 8.310 nan 0.000 0.471 153 L N 3.220 124.424 121.223 -0.032 0.000 2.599 153 L HA 0.273 4.618 4.340 0.009 0.000 0.230 153 L C 1.566 178.557 176.870 0.200 0.000 1.141 153 L CA 0.213 55.091 54.840 0.063 0.000 0.877 153 L CB -0.758 41.306 42.059 0.008 0.000 1.009 153 L HN 0.800 nan 8.230 nan 0.000 0.447 154 G N 0.308 109.158 108.800 0.084 0.000 2.406 154 G HA2 0.307 4.272 3.960 0.009 0.000 0.251 154 G HA3 0.307 4.272 3.960 0.009 0.000 0.251 154 G C -0.208 174.649 174.900 -0.070 0.000 1.271 154 G CA -0.305 44.795 45.100 0.000 0.000 0.859 154 G HN -0.091 nan 8.290 nan 0.000 0.540 155 V N 2.962 122.701 119.914 -0.291 0.000 2.370 155 V HA 0.444 4.569 4.120 0.009 0.000 0.257 155 V C 0.438 176.425 176.094 -0.180 0.000 1.064 155 V CA 0.460 62.480 62.300 -0.467 0.000 0.975 155 V CB -0.641 30.823 31.823 -0.599 0.000 1.067 155 V HN 1.080 nan 8.190 nan 0.000 0.485 156 S N 3.077 118.732 115.700 -0.075 0.000 2.661 156 S HA 0.400 4.875 4.470 0.009 0.000 0.268 156 S C -0.838 173.766 174.600 0.007 0.000 1.162 156 S CA -0.966 57.214 58.200 -0.033 0.000 0.817 156 S CB 1.475 64.660 63.200 -0.026 0.000 1.141 156 S HN 0.541 nan 8.310 nan 0.000 0.477 157 Q N 1.349 121.154 119.800 0.008 0.000 2.255 157 Q HA 0.291 4.636 4.340 0.009 0.000 0.280 157 Q C -2.360 173.676 176.000 0.061 0.000 1.068 157 Q CA -1.150 54.668 55.803 0.025 0.000 0.911 157 Q CB -0.033 28.718 28.738 0.021 0.000 1.157 157 Q HN 0.370 nan 8.270 nan 0.000 0.380 158 P HA 0.049 nan 4.420 nan 0.000 0.271 158 P C -0.690 176.758 177.300 0.246 0.000 1.218 158 P CA 0.061 63.238 63.100 0.129 0.000 0.780 158 P CB 0.673 32.448 31.700 0.125 0.000 0.901 159 R N 1.391 122.002 120.500 0.186 0.000 2.432 159 R HA 0.230 4.575 4.340 0.009 0.000 0.260 159 R C 0.150 176.440 176.300 -0.017 0.000 0.935 159 R CA 0.025 56.198 56.100 0.123 0.000 1.080 159 R CB 0.377 30.660 30.300 -0.028 0.000 1.155 159 R HN 0.472 nan 8.270 nan 0.000 0.531 160 R N -0.180 120.429 120.500 0.182 0.000 2.626 160 R HA 0.664 5.009 4.340 0.009 0.000 0.274 160 R C -1.430 175.042 176.300 0.286 0.000 1.031 160 R CA -0.533 55.652 56.100 0.141 0.000 0.898 160 R CB 2.281 32.592 30.300 0.018 0.000 1.222 160 R HN 0.029 nan 8.270 nan 0.000 0.455 161 A N 2.194 125.203 122.820 0.314 0.000 2.593 161 A HA 0.763 5.088 4.320 0.009 0.000 0.290 161 A C -1.926 175.777 177.584 0.199 0.000 1.126 161 A CA -0.672 51.488 52.037 0.206 0.000 0.695 161 A CB 2.097 21.151 19.000 0.089 0.000 1.290 161 A HN 0.467 nan 8.150 nan 0.000 0.414 162 L N 1.280 122.628 121.223 0.209 0.000 2.470 162 L HA 0.612 4.957 4.340 0.009 0.000 0.268 162 L C -1.829 175.213 176.870 0.287 0.000 0.964 162 L CA -0.437 54.553 54.840 0.251 0.000 0.839 162 L CB 1.456 43.638 42.059 0.206 0.000 1.276 162 L HN 0.839 nan 8.230 nan 0.000 0.403 163 L N 6.200 127.595 121.223 0.287 0.000 2.325 163 L HA 0.636 4.981 4.340 0.009 0.000 0.281 163 L C -1.309 175.614 176.870 0.088 0.000 1.004 163 L CA -0.512 54.396 54.840 0.113 0.000 0.823 163 L CB 1.464 43.535 42.059 0.020 0.000 1.236 163 L HN 0.592 nan 8.230 nan 0.000 0.415 164 F N 3.568 123.464 119.950 -0.089 0.000 2.643 164 F HA 0.869 5.400 4.527 0.008 0.000 0.314 164 F C -1.618 174.121 175.800 -0.102 0.000 1.096 164 F CA -1.087 56.843 58.000 -0.117 0.000 0.953 164 F CB 1.532 40.463 39.000 -0.115 0.000 1.345 164 F HN 0.018 nan 8.300 nan 0.000 0.468 165 V N 3.114 123.074 119.914 0.078 0.000 2.623 165 V HA 0.596 4.721 4.120 0.009 0.000 0.304 165 V C -0.281 175.887 176.094 0.124 0.000 1.054 165 V CA -0.724 61.576 62.300 0.001 0.000 0.882 165 V CB 1.644 33.431 31.823 -0.060 0.000 1.002 165 V HN 0.912 nan 8.190 nan 0.000 0.424 166 I N 2.501 123.165 120.570 0.157 0.000 2.846 166 I HA 0.810 4.986 4.170 0.009 0.000 0.307 166 I C -1.215 175.012 176.117 0.182 0.000 1.053 166 I CA -1.032 60.421 61.300 0.254 0.000 1.050 166 I CB 2.265 40.510 38.000 0.408 0.000 1.239 166 I HN 0.395 nan 8.210 nan 0.000 0.439 167 L N 3.546 124.870 121.223 0.169 0.000 2.362 167 L HA 0.677 5.022 4.340 0.009 0.000 0.271 167 L C -1.144 175.716 176.870 -0.017 0.000 1.002 167 L CA -0.551 54.316 54.840 0.045 0.000 0.818 167 L CB 2.086 44.127 42.059 -0.030 0.000 1.298 167 L HN 0.679 nan 8.230 nan 0.000 0.420 168 C N 2.283 121.548 119.300 -0.058 0.000 2.482 168 C HA 0.527 4.992 4.460 0.009 0.000 0.317 168 C C -2.536 172.382 174.990 -0.120 0.000 1.197 168 C CA -1.397 57.490 59.018 -0.217 0.000 1.432 168 C CB 2.245 29.760 27.740 -0.375 0.000 2.062 168 C HN 0.439 nan 8.230 nan 0.000 0.471 169 P HA 0.456 nan 4.420 nan 0.000 0.280 169 P C -0.885 176.396 177.300 -0.032 0.000 1.244 169 P CA -0.028 63.085 63.100 0.020 0.000 0.784 169 P CB 0.806 32.586 31.700 0.133 0.000 0.913 170 V N 2.044 121.966 119.914 0.013 0.000 3.001 170 V HA 0.717 4.842 4.120 0.009 0.000 0.314 170 V C 1.029 177.171 176.094 0.080 0.000 1.099 170 V CA -0.523 61.803 62.300 0.044 0.000 0.989 170 V CB 2.073 33.968 31.823 0.121 0.000 1.040 170 V HN 0.653 nan 8.190 nan 0.000 0.434 171 G N 0.792 109.650 108.800 0.097 0.000 3.993 171 G HA2 0.585 4.550 3.960 0.009 0.000 0.294 171 G HA3 0.585 4.550 3.960 0.009 0.000 0.294 171 G C 0.400 175.365 174.900 0.108 0.000 1.043 171 G CA 0.332 45.483 45.100 0.085 0.000 0.839 171 G HN 1.764 nan 8.290 nan 0.000 0.516 172 A N -0.713 122.201 122.820 0.156 0.000 1.641 172 A HA -0.154 4.171 4.320 0.009 0.000 0.211 172 A C 0.721 178.432 177.584 0.210 0.000 1.300 172 A CA 0.619 52.763 52.037 0.178 0.000 0.653 172 A CB -2.086 17.006 19.000 0.154 0.000 1.164 172 A HN 1.540 nan 8.150 nan 0.000 0.206 173 Y N 1.507 121.856 120.300 0.081 0.000 1.575 173 Y HA -0.359 4.196 4.550 0.008 0.000 0.124 173 Y C 1.534 177.559 175.900 0.208 0.000 0.763 173 Y CA 4.432 62.590 58.100 0.097 0.000 0.687 173 Y CB -1.035 37.456 38.460 0.051 0.000 0.538 173 Y HN 1.426 nan 8.280 nan 0.000 0.752 174 F N -1.528 118.362 119.950 -0.100 0.000 1.964 174 F HA 0.248 4.780 4.527 0.008 0.000 0.248 174 F C -1.061 174.711 175.800 -0.047 0.000 1.051 174 F CA 0.409 58.288 58.000 -0.200 0.000 1.221 174 F CB -1.106 37.663 39.000 -0.386 0.000 1.497 174 F HN 0.086 nan 8.300 nan 0.000 0.653 175 P HA -0.036 nan 4.420 nan 0.000 0.218 175 P C 1.210 178.437 177.300 -0.121 0.000 1.147 175 P CA 2.120 65.191 63.100 -0.047 0.000 0.827 175 P CB -0.368 31.391 31.700 0.100 0.000 0.778 176 G N -0.079 108.672 108.800 -0.081 0.000 3.274 176 G HA2 -0.368 3.597 3.960 0.009 0.000 0.313 176 G HA3 -0.368 3.597 3.960 0.009 0.000 0.313 176 G C 1.309 176.191 174.900 -0.030 0.000 1.295 176 G CA 0.816 45.874 45.100 -0.070 0.000 1.004 176 G HN 0.560 nan 8.290 nan 0.000 0.614 177 G N 0.371 109.145 108.800 -0.044 0.000 2.404 177 G HA2 0.296 4.261 3.960 0.009 0.000 0.214 177 G HA3 0.296 4.261 3.960 0.009 0.000 0.214 177 G C 1.466 176.360 174.900 -0.010 0.000 1.189 177 G CA 2.064 47.148 45.100 -0.027 0.000 0.789 177 G HN 1.193 nan 8.290 nan 0.000 0.533 178 S N -1.284 114.411 115.700 -0.008 0.000 2.549 178 S HA 0.452 4.927 4.470 0.009 0.000 0.260 178 S C -0.331 174.287 174.600 0.030 0.000 1.217 178 S CA -0.234 57.971 58.200 0.008 0.000 1.001 178 S CB 1.399 64.604 63.200 0.008 0.000 1.059 178 S HN 0.027 nan 8.310 nan 0.000 0.537 179 V N 1.942 121.880 119.914 0.039 0.000 2.558 179 V HA 0.267 4.392 4.120 0.009 0.000 0.261 179 V C 0.045 176.180 176.094 0.068 0.000 0.958 179 V CA -0.628 61.706 62.300 0.057 0.000 0.852 179 V CB 0.690 32.536 31.823 0.038 0.000 1.067 179 V HN 1.022 nan 8.190 nan 0.000 0.468 180 T N 2.817 117.428 114.554 0.095 0.000 2.897 180 T HA 0.585 4.941 4.350 0.009 0.000 0.294 180 T C -1.981 172.790 174.700 0.118 0.000 1.004 180 T CA -1.442 60.715 62.100 0.095 0.000 1.106 180 T CB 1.781 70.723 68.868 0.123 0.000 0.949 180 T HN 0.420 nan 8.240 nan 0.000 0.520 181 P HA 0.427 nan 4.420 nan 0.000 0.276 181 P C -0.446 177.022 177.300 0.279 0.000 1.252 181 P CA -0.608 62.606 63.100 0.189 0.000 0.802 181 P CB 1.166 32.992 31.700 0.211 0.000 1.035 182 V N -1.685 118.397 119.914 0.281 0.000 2.919 182 V HA 0.768 4.893 4.120 0.009 0.000 0.316 182 V C -0.047 176.097 176.094 0.083 0.000 1.077 182 V CA -0.903 61.520 62.300 0.205 0.000 0.977 182 V CB 1.339 33.219 31.823 0.095 0.000 1.039 182 V HN 0.734 nan 8.190 nan 0.000 0.441 183 S N 3.237 118.935 115.700 -0.004 0.000 2.593 183 S HA 0.869 5.345 4.470 0.009 0.000 0.297 183 S C -0.698 173.842 174.600 -0.100 0.000 1.112 183 S CA -0.807 57.282 58.200 -0.186 0.000 1.043 183 S CB 1.272 64.379 63.200 -0.155 0.000 1.054 183 S HN 0.841 nan 8.310 nan 0.000 0.516 184 L N 1.653 122.807 121.223 -0.115 0.000 2.370 184 L HA 0.607 4.952 4.340 0.009 0.000 0.266 184 L C -1.090 175.730 176.870 -0.084 0.000 1.002 184 L CA -1.157 53.623 54.840 -0.100 0.000 0.818 184 L CB 1.808 43.804 42.059 -0.104 0.000 1.325 184 L HN 0.598 nan 8.230 nan 0.000 0.418 185 L N 2.414 123.578 121.223 -0.099 0.000 2.282 185 L HA 0.746 5.092 4.340 0.009 0.000 0.288 185 L C -0.227 176.611 176.870 -0.054 0.000 1.033 185 L CA -0.150 54.657 54.840 -0.055 0.000 0.807 185 L CB 1.268 43.292 42.059 -0.058 0.000 1.209 185 L HN 0.678 nan 8.230 nan 0.000 0.423 186 A N 4.271 127.106 122.820 0.024 0.000 2.536 186 A HA 0.527 4.852 4.320 0.009 0.000 0.329 186 A C -1.074 176.587 177.584 0.128 0.000 1.321 186 A CA -0.538 51.527 52.037 0.048 0.000 0.804 186 A CB -0.016 19.000 19.000 0.026 0.000 1.126 186 A HN 0.650 nan 8.150 nan 0.000 0.480 187 D N 3.681 124.130 120.400 0.082 0.000 2.481 187 D HA 0.417 5.062 4.640 0.009 0.000 0.246 187 D C -2.122 174.086 176.300 -0.153 0.000 1.109 187 D CA -1.826 52.144 54.000 -0.050 0.000 0.845 187 D CB 2.303 43.035 40.800 -0.114 0.000 1.160 187 D HN 0.139 nan 8.370 nan 0.000 0.534 188 P HA -0.032 nan 4.420 nan 0.000 0.226 188 P C 0.870 178.057 177.300 -0.188 0.000 1.146 188 P CA 0.592 63.540 63.100 -0.253 0.000 0.773 188 P CB 0.273 31.684 31.700 -0.482 0.000 0.772 189 A N -1.353 121.247 122.820 -0.366 0.000 2.066 189 A HA -0.029 4.296 4.320 0.009 0.000 0.218 189 A C 0.792 178.206 177.584 -0.282 0.000 1.157 189 A CA 0.529 52.323 52.037 -0.405 0.000 0.670 189 A CB -1.087 17.535 19.000 -0.630 0.000 0.804 189 A HN 0.148 nan 8.150 nan 0.000 0.453 190 F N -0.480 119.525 119.950 0.092 0.000 2.411 190 F HA 0.537 5.070 4.527 0.009 0.000 0.350 190 F C -0.084 175.929 175.800 0.355 0.000 1.114 190 F CA -0.981 57.144 58.000 0.208 0.000 1.135 190 F CB 1.105 40.178 39.000 0.122 0.000 1.120 190 F HN 0.035 nan 8.300 nan 0.000 0.495 191 I N 4.437 125.344 120.570 0.561 0.000 2.418 191 I HA 0.334 4.510 4.170 0.009 0.000 0.287 191 I C 0.456 176.760 176.117 0.311 0.000 1.008 191 I CA -0.492 61.081 61.300 0.456 0.000 1.104 191 I CB 1.388 39.595 38.000 0.346 0.000 1.264 191 I HN 0.679 nan 8.210 nan 0.000 0.438 192 R N 5.391 125.925 120.500 0.056 0.000 2.128 192 R HA 0.592 4.937 4.340 0.009 0.000 0.211 192 R C -0.047 176.094 176.300 -0.265 0.000 1.067 192 R CA 0.829 56.635 56.100 -0.491 0.000 1.010 192 R CB 0.376 29.913 30.300 -1.272 0.000 0.922 192 R HN 0.718 nan 8.270 nan 0.000 0.457 193 A N -0.243 122.508 122.820 -0.114 0.000 2.610 193 A HA 0.535 4.860 4.320 0.009 0.000 0.291 193 A C -2.111 175.474 177.584 0.001 0.000 1.086 193 A CA -0.820 51.050 52.037 -0.278 0.000 0.677 193 A CB 0.546 19.259 19.000 -0.479 0.000 1.278 193 A HN 0.384 nan 8.150 nan 0.000 0.414 194 W N -0.531 120.697 121.300 -0.120 0.000 3.031 194 W HA 0.673 5.339 4.660 0.009 0.000 0.337 194 W C -1.120 175.335 176.519 -0.106 0.000 1.187 194 W CA -1.275 56.041 57.345 -0.049 0.000 1.166 194 W CB 0.692 30.257 29.460 0.175 0.000 1.437 194 W HN 0.453 nan 8.180 nan 0.000 0.551 195 V N 3.584 123.590 119.914 0.155 0.000 2.540 195 V HA 0.360 4.485 4.120 0.009 0.000 0.297 195 V C 1.152 177.346 176.094 0.166 0.000 1.024 195 V CA 1.989 64.334 62.300 0.074 0.000 1.105 195 V CB 0.131 32.046 31.823 0.153 0.000 0.938 195 V HN 1.428 nan 8.190 nan 0.000 0.482 196 G N 3.540 112.368 108.800 0.047 0.000 2.176 196 G HA2 -0.139 3.826 3.960 0.009 0.000 0.232 196 G HA3 -0.139 3.826 3.960 0.009 0.000 0.232 196 G C 0.502 175.428 174.900 0.043 0.000 0.986 196 G CA 0.133 45.290 45.100 0.094 0.000 0.643 196 G HN 1.246 nan 8.290 nan 0.000 0.522 197 G N -0.831 107.822 108.800 -0.246 0.000 2.714 197 G HA2 0.639 4.604 3.960 0.009 0.000 0.197 197 G HA3 0.639 4.604 3.960 0.009 0.000 0.197 197 G C 0.977 175.664 174.900 -0.355 0.000 1.449 197 G CA 1.174 45.911 45.100 -0.604 0.000 1.065 197 G HN 1.353 nan 8.290 nan 0.000 0.575 198 V N -2.560 117.093 119.914 -0.435 0.000 3.078 198 V HA 0.465 4.590 4.120 0.009 0.000 0.344 198 V C 1.686 177.690 176.094 -0.151 0.000 1.409 198 V CA 0.491 62.738 62.300 -0.089 0.000 1.146 198 V CB 0.236 32.029 31.823 -0.050 0.000 1.126 198 V HN 0.775 nan 8.190 nan 0.000 0.513 199 G N 2.620 111.193 108.800 -0.378 0.000 2.470 199 G HA2 -0.258 3.707 3.960 0.009 0.000 0.220 199 G HA3 -0.258 3.707 3.960 0.009 0.000 0.220 199 G C 1.002 175.715 174.900 -0.312 0.000 1.121 199 G CA 1.132 46.004 45.100 -0.381 0.000 0.766 199 G HN 0.882 nan 8.290 nan 0.000 0.553 200 N N -1.715 116.772 118.700 -0.356 0.000 2.370 200 N HA 0.180 4.925 4.740 0.009 0.000 0.198 200 N C -0.601 174.549 175.510 -0.600 0.000 1.156 200 N CA -0.306 52.461 53.050 -0.472 0.000 0.839 200 N CB -0.001 38.157 38.487 -0.549 0.000 0.989 200 N HN 0.312 nan 8.380 nan 0.000 0.468 201 Y N 0.288 120.487 120.300 -0.169 0.000 2.485 201 Y HA 0.340 4.895 4.550 0.008 0.000 0.345 201 Y C 0.071 175.890 175.900 -0.135 0.000 0.998 201 Y CA -1.283 56.732 58.100 -0.142 0.000 1.059 201 Y CB 1.687 40.072 38.460 -0.125 0.000 1.234 201 Y HN -0.188 nan 8.280 nan 0.000 0.461 202 K N 3.582 123.966 120.400 -0.027 0.000 2.333 202 K HA 0.379 4.705 4.320 0.009 0.000 0.241 202 K C -1.393 175.120 176.600 -0.145 0.000 1.193 202 K CA 0.014 56.184 56.287 -0.195 0.000 1.142 202 K CB -0.417 31.757 32.500 -0.544 0.000 1.731 202 K HN 0.546 nan 8.250 nan 0.000 0.344 203 L N 0.674 121.970 121.223 0.122 0.000 2.317 203 L HA 0.303 4.648 4.340 0.009 0.000 0.281 203 L C 1.718 178.842 176.870 0.425 0.000 1.024 203 L CA -0.726 54.232 54.840 0.195 0.000 0.810 203 L CB 1.600 43.717 42.059 0.096 0.000 1.240 203 L HN 0.521 nan 8.230 nan 0.000 0.427 204 G N 2.189 111.261 108.800 0.453 0.000 2.503 204 G HA2 -0.272 3.693 3.960 0.009 0.000 0.221 204 G HA3 -0.272 3.693 3.960 0.009 0.000 0.221 204 G C 1.387 176.503 174.900 0.359 0.000 1.131 204 G CA 1.044 46.416 45.100 0.453 0.000 0.756 204 G HN 0.929 nan 8.290 nan 0.000 0.572 205 G N 0.425 109.351 108.800 0.211 0.000 2.479 205 G HA2 -0.234 3.731 3.960 0.009 0.000 0.220 205 G HA3 -0.234 3.731 3.960 0.009 0.000 0.220 205 G C 1.601 176.526 174.900 0.040 0.000 1.115 205 G CA 1.056 46.228 45.100 0.120 0.000 0.757 205 G HN 0.607 nan 8.290 nan 0.000 0.560 206 N N -1.119 117.557 118.700 -0.040 0.000 2.396 206 N HA -0.010 4.735 4.740 0.009 0.000 0.180 206 N C 1.503 176.676 175.510 -0.562 0.000 1.028 206 N CA 0.629 53.455 53.050 -0.372 0.000 0.893 206 N CB -0.061 38.062 38.487 -0.606 0.000 0.967 206 N HN 0.470 nan 8.380 nan 0.000 0.440 207 Y N -0.044 120.282 120.300 0.044 0.000 2.441 207 Y HA 0.242 4.797 4.550 0.009 0.000 0.288 207 Y C 2.562 178.492 175.900 0.050 0.000 1.118 207 Y CA 0.300 58.429 58.100 0.049 0.000 1.215 207 Y CB -0.722 37.792 38.460 0.090 0.000 1.118 207 Y HN -0.047 nan 8.280 nan 0.000 0.547 208 G N 1.637 110.540 108.800 0.172 0.000 2.513 208 G HA2 -0.255 3.710 3.960 0.009 0.000 0.219 208 G HA3 -0.255 3.710 3.960 0.009 0.000 0.219 208 G C -0.660 174.297 174.900 0.096 0.000 1.160 208 G CA 1.124 46.296 45.100 0.121 0.000 0.767 208 G HN 0.304 nan 8.290 nan 0.000 0.571 209 P HA 0.016 nan 4.420 nan 0.000 0.230 209 P C 1.906 179.275 177.300 0.115 0.000 1.158 209 P CA 1.658 64.811 63.100 0.089 0.000 0.769 209 P CB -0.067 31.684 31.700 0.086 0.000 0.807 210 T N -4.862 109.763 114.554 0.119 0.000 3.067 210 T HA 0.010 4.365 4.350 0.009 0.000 0.257 210 T C 1.682 176.477 174.700 0.158 0.000 1.105 210 T CA 0.269 62.504 62.100 0.225 0.000 1.104 210 T CB -1.133 67.900 68.868 0.275 0.000 0.925 210 T HN -0.148 nan 8.240 nan 0.000 0.498 211 V N 1.694 121.676 119.914 0.113 0.000 2.252 211 V HA -0.130 3.995 4.120 0.009 0.000 0.249 211 V C 2.562 178.676 176.094 0.033 0.000 1.056 211 V CA 1.876 64.221 62.300 0.075 0.000 1.022 211 V CB -0.960 30.904 31.823 0.067 0.000 0.641 211 V HN 0.450 nan 8.190 nan 0.000 0.445 212 L N -0.056 121.186 121.223 0.031 0.000 2.083 212 L HA -0.105 4.240 4.340 0.009 0.000 0.209 212 L C 2.315 179.136 176.870 -0.082 0.000 1.083 212 L CA 1.776 56.615 54.840 -0.000 0.000 0.752 212 L CB -0.440 41.637 42.059 0.031 0.000 0.899 212 L HN 0.141 nan 8.230 nan 0.000 0.433 213 V N -0.500 119.334 119.914 -0.132 0.000 2.358 213 V HA -0.281 3.844 4.120 0.009 0.000 0.246 213 V C 2.560 178.431 176.094 -0.370 0.000 1.047 213 V CA 1.711 63.747 62.300 -0.441 0.000 1.035 213 V CB -0.740 30.807 31.823 -0.460 0.000 0.658 213 V HN 0.580 nan 8.190 nan 0.000 0.452 214 Q N 0.508 120.208 119.800 -0.167 0.000 2.124 214 Q HA -0.225 4.120 4.340 0.009 0.000 0.202 214 Q C 2.164 178.100 176.000 -0.106 0.000 0.977 214 Q CA 1.842 57.570 55.803 -0.125 0.000 0.850 214 Q CB -0.440 28.287 28.738 -0.020 0.000 0.901 214 Q HN 0.687 nan 8.270 nan 0.000 0.429 215 Q N -0.386 119.368 119.800 -0.077 0.000 2.124 215 Q HA -0.200 4.145 4.340 0.009 0.000 0.202 215 Q C 1.830 177.792 176.000 -0.063 0.000 0.977 215 Q CA 1.468 57.240 55.803 -0.051 0.000 0.850 215 Q CB -0.072 28.650 28.738 -0.026 0.000 0.901 215 Q HN 0.411 nan 8.270 nan 0.000 0.429 216 E N 0.608 120.745 120.200 -0.104 0.000 2.150 216 E HA -0.125 4.230 4.350 0.009 0.000 0.193 216 E C 1.647 178.201 176.600 -0.075 0.000 0.985 216 E CA 1.155 57.509 56.400 -0.077 0.000 0.814 216 E CB -0.093 29.546 29.700 -0.102 0.000 0.752 216 E HN 0.340 nan 8.360 nan 0.000 0.466 217 A N 0.341 123.081 122.820 -0.133 0.000 1.898 217 A HA -0.072 4.253 4.320 0.009 0.000 0.216 217 A C 2.217 179.766 177.584 -0.058 0.000 1.181 217 A CA 1.173 53.147 52.037 -0.106 0.000 0.620 217 A CB -0.615 18.292 19.000 -0.156 0.000 0.819 217 A HN 0.318 nan 8.150 nan 0.000 0.442 218 L N 0.026 121.217 121.223 -0.053 0.000 1.976 218 L HA -0.235 4.110 4.340 0.009 0.000 0.209 218 L C 2.577 179.436 176.870 -0.018 0.000 1.071 218 L CA 2.069 56.891 54.840 -0.031 0.000 0.746 218 L CB -0.602 41.440 42.059 -0.028 0.000 0.890 218 L HN 0.582 nan 8.230 nan 0.000 0.432 219 K N -0.006 120.385 120.400 -0.015 0.000 2.442 219 K HA -0.163 4.162 4.320 0.009 0.000 0.200 219 K C 1.642 178.244 176.600 0.003 0.000 1.045 219 K CA 1.279 57.564 56.287 -0.003 0.000 0.937 219 K CB -0.181 32.320 32.500 0.001 0.000 0.757 219 K HN 0.264 nan 8.250 nan 0.000 0.474 220 R N -0.189 120.311 120.500 -0.000 0.000 2.432 220 R HA 0.106 4.451 4.340 0.009 0.000 0.260 220 R C 0.496 176.799 176.300 0.006 0.000 0.935 220 R CA 0.510 56.615 56.100 0.008 0.000 1.080 220 R CB 0.934 31.244 30.300 0.016 0.000 1.155 220 R HN 0.561 nan 8.270 nan 0.000 0.531 221 G N 0.881 109.682 108.800 0.001 0.000 2.176 221 G HA2 -0.273 3.692 3.960 0.009 0.000 0.253 221 G HA3 -0.273 3.692 3.960 0.009 0.000 0.253 221 G C 0.261 175.163 174.900 0.004 0.000 0.979 221 G CA 0.037 45.141 45.100 0.007 0.000 0.641 221 G HN 0.345 nan 8.290 nan 0.000 0.530 222 C N -0.109 119.184 119.300 -0.013 0.000 2.349 222 C HA 0.651 5.116 4.460 0.009 0.000 0.361 222 C C 1.640 176.614 174.990 -0.027 0.000 1.189 222 C CA -0.183 58.820 59.018 -0.025 0.000 2.155 222 C CB 1.540 29.252 27.740 -0.046 0.000 2.336 222 C HN 0.548 nan 8.230 nan 0.000 0.540 223 E N -0.425 119.762 120.200 -0.022 0.000 2.307 223 E HA 0.045 4.400 4.350 0.009 0.000 0.195 223 E C 0.196 176.776 176.600 -0.033 0.000 0.975 223 E CA 0.617 57.010 56.400 -0.012 0.000 0.878 223 E CB 0.332 30.046 29.700 0.023 0.000 0.845 223 E HN 0.647 nan 8.360 nan 0.000 0.488 224 Q N 0.025 119.787 119.800 -0.063 0.000 2.615 224 Q HA 0.450 4.796 4.340 0.009 0.000 0.298 224 Q C -1.185 174.713 176.000 -0.170 0.000 1.023 224 Q CA -0.768 54.979 55.803 -0.093 0.000 0.768 224 Q CB 2.785 31.482 28.738 -0.068 0.000 1.500 224 Q HN -0.107 nan 8.270 nan 0.000 0.441 225 V N 1.795 121.551 119.914 -0.263 0.000 2.427 225 V HA 0.276 4.401 4.120 0.009 0.000 0.286 225 V C -0.716 175.066 176.094 -0.520 0.000 1.034 225 V CA -0.644 61.348 62.300 -0.512 0.000 0.893 225 V CB 1.342 32.585 31.823 -0.966 0.000 0.982 225 V HN 0.501 nan 8.190 nan 0.000 0.452 226 L N 6.088 127.077 121.223 -0.389 0.000 2.259 226 L HA 0.513 4.858 4.340 0.009 0.000 0.288 226 L C -0.832 175.899 176.870 -0.232 0.000 1.051 226 L CA -0.349 54.358 54.840 -0.222 0.000 0.824 226 L CB 0.459 42.443 42.059 -0.124 0.000 1.206 226 L HN 0.627 nan 8.230 nan 0.000 0.429 227 W N 6.529 127.842 121.300 0.022 0.000 2.419 227 W HA 0.433 5.098 4.660 0.009 0.000 0.312 227 W C -0.349 176.208 176.519 0.063 0.000 1.323 227 W CA -0.286 57.094 57.345 0.057 0.000 1.293 227 W CB 0.305 29.787 29.460 0.036 0.000 1.324 227 W HN 0.350 nan 8.180 nan 0.000 0.512 228 L N 3.956 125.352 121.223 0.288 0.000 2.344 228 L HA 0.565 4.910 4.340 0.009 0.000 0.272 228 L C -0.715 176.346 176.870 0.318 0.000 1.035 228 L CA -1.366 53.600 54.840 0.209 0.000 0.807 228 L CB 1.103 43.195 42.059 0.055 0.000 1.237 228 L HN 0.351 nan 8.230 nan 0.000 0.442 229 Y N 0.831 121.218 120.300 0.144 0.000 2.534 229 Y HA 0.646 5.202 4.550 0.009 0.000 0.345 229 Y C 0.165 176.157 175.900 0.154 0.000 1.031 229 Y CA 0.056 58.245 58.100 0.148 0.000 1.022 229 Y CB 2.071 40.604 38.460 0.123 0.000 1.292 229 Y HN 0.767 nan 8.280 nan 0.000 0.459 230 G N 4.721 113.146 108.800 -0.625 0.000 2.795 230 G HA2 -0.190 3.775 3.960 0.009 0.000 0.664 230 G HA3 -0.190 3.775 3.960 0.009 0.000 0.664 230 G C -2.489 172.368 174.900 -0.072 0.000 1.381 230 G CA -0.511 44.344 45.100 -0.407 0.000 0.853 230 G HN 0.543 nan 8.290 nan 0.000 0.545 231 P HA 0.067 nan 4.420 nan 0.000 0.219 231 P C 1.246 178.463 177.300 -0.138 0.000 1.150 231 P CA 1.646 64.704 63.100 -0.069 0.000 0.814 231 P CB 0.027 31.684 31.700 -0.072 0.000 0.787 232 D N -2.034 118.330 120.400 -0.062 0.000 2.319 232 D HA -0.101 4.544 4.640 0.009 0.000 0.230 232 D C -0.273 176.058 176.300 0.051 0.000 1.094 232 D CA -0.251 53.716 54.000 -0.055 0.000 0.856 232 D CB -1.672 39.132 40.800 0.006 0.000 0.915 232 D HN 0.329 nan 8.370 nan 0.000 0.517 233 H N 0.585 119.683 119.070 0.046 0.000 2.591 233 H HA -0.172 4.389 4.556 0.009 0.000 0.325 233 H C 0.023 175.386 175.328 0.059 0.000 1.096 233 H CA 0.237 56.327 56.048 0.070 0.000 1.108 233 H CB -1.360 28.467 29.762 0.108 0.000 1.590 233 H HN 0.534 nan 8.280 nan 0.000 0.399 234 Q N 0.601 120.521 119.800 0.199 0.000 2.354 234 Q HA 0.400 4.745 4.340 0.009 0.000 0.244 234 Q C -0.357 175.713 176.000 0.117 0.000 0.969 234 Q CA -0.816 55.070 55.803 0.139 0.000 0.885 234 Q CB 1.400 30.224 28.738 0.143 0.000 1.241 234 Q HN 0.185 nan 8.270 nan 0.000 0.461 235 L N 2.960 124.210 121.223 0.044 0.000 2.278 235 L HA 0.129 4.474 4.340 0.009 0.000 0.287 235 L C 1.331 178.205 176.870 0.008 0.000 1.072 235 L CA 0.406 55.253 54.840 0.012 0.000 0.819 235 L CB 1.022 43.044 42.059 -0.061 0.000 1.176 235 L HN 1.019 nan 8.230 nan 0.000 0.435 236 T N -0.516 114.072 114.554 0.057 0.000 2.980 236 T HA 0.306 4.661 4.350 0.009 0.000 0.239 236 T C 0.495 175.190 174.700 -0.008 0.000 1.011 236 T CA 0.027 62.135 62.100 0.013 0.000 1.171 236 T CB 0.282 69.167 68.868 0.028 0.000 0.873 236 T HN 0.470 nan 8.240 nan 0.000 0.431 237 E N 0.097 120.354 120.200 0.095 0.000 2.445 237 E HA 0.549 4.904 4.350 0.009 0.000 0.279 237 E C -1.728 175.008 176.600 0.226 0.000 1.018 237 E CA -1.144 55.321 56.400 0.109 0.000 0.816 237 E CB 2.909 32.656 29.700 0.077 0.000 1.356 237 E HN 0.294 nan 8.360 nan 0.000 0.462 238 V N -0.955 119.056 119.914 0.161 0.000 2.376 238 V HA 0.754 4.879 4.120 0.009 0.000 0.287 238 V C 0.584 176.776 176.094 0.163 0.000 1.015 238 V CA 0.382 62.750 62.300 0.114 0.000 0.834 238 V CB 0.204 32.041 31.823 0.022 0.000 1.001 238 V HN 1.007 nan 8.190 nan 0.000 0.428 239 G N 5.175 114.110 108.800 0.224 0.000 2.634 239 G HA2 -0.318 3.647 3.960 0.009 0.000 0.318 239 G HA3 -0.318 3.647 3.960 0.009 0.000 0.318 239 G C 0.717 175.818 174.900 0.335 0.000 1.207 239 G CA 1.162 46.424 45.100 0.271 0.000 0.987 239 G HN 2.260 nan 8.290 nan 0.000 0.547 240 T N -1.882 112.780 114.554 0.181 0.000 3.313 240 T HA 0.729 5.084 4.350 0.009 0.000 0.263 240 T C 0.191 174.949 174.700 0.097 0.000 0.983 240 T CA 0.273 62.477 62.100 0.174 0.000 0.963 240 T CB -0.186 68.802 68.868 0.202 0.000 1.141 240 T HN 0.595 nan 8.240 nan 0.000 0.526 241 M N 1.232 120.881 119.600 0.083 0.000 2.572 241 M HA 0.475 4.960 4.480 0.009 0.000 0.299 241 M C -0.597 175.733 176.300 0.050 0.000 1.205 241 M CA -0.949 54.384 55.300 0.056 0.000 0.876 241 M CB 2.026 34.651 32.600 0.041 0.000 1.728 241 M HN -0.020 nan 8.290 nan 0.000 0.458 242 N N 1.315 120.044 118.700 0.047 0.000 2.467 242 N HA 0.484 5.229 4.740 0.009 0.000 0.262 242 N C -1.272 174.236 175.510 -0.003 0.000 1.234 242 N CA -0.100 52.947 53.050 -0.006 0.000 0.952 242 N CB 1.494 39.975 38.487 -0.009 0.000 1.158 242 N HN 0.606 nan 8.380 nan 0.000 0.463 243 I N 0.911 121.391 120.570 -0.150 0.000 2.530 243 I HA 0.432 4.607 4.170 0.009 0.000 0.297 243 I C -1.308 174.544 176.117 -0.441 0.000 1.011 243 I CA -0.659 60.528 61.300 -0.189 0.000 1.107 243 I CB 0.777 38.676 38.000 -0.168 0.000 1.285 243 I HN 0.249 nan 8.210 nan 0.000 0.436 244 F N 5.502 125.086 119.950 -0.608 0.000 2.563 244 F HA 0.622 5.154 4.527 0.008 0.000 0.316 244 F C -0.527 174.829 175.800 -0.740 0.000 1.076 244 F CA -0.654 56.901 58.000 -0.741 0.000 0.921 244 F CB 2.166 40.465 39.000 -1.169 0.000 1.209 244 F HN -0.022 nan 8.300 nan 0.000 0.462 245 V N 2.756 122.441 119.914 -0.382 0.000 2.577 245 V HA 0.289 4.414 4.120 0.009 0.000 0.303 245 V C -1.636 174.293 176.094 -0.275 0.000 1.042 245 V CA -0.943 61.084 62.300 -0.455 0.000 0.872 245 V CB 1.906 33.173 31.823 -0.926 0.000 0.998 245 V HN 0.556 nan 8.190 nan 0.000 0.423 246 Y N 7.155 127.354 120.300 -0.168 0.000 2.356 246 Y HA 0.762 5.317 4.550 0.009 0.000 0.334 246 Y C -0.899 175.053 175.900 0.087 0.000 0.958 246 Y CA -1.370 56.721 58.100 -0.015 0.000 1.196 246 Y CB 1.100 39.630 38.460 0.117 0.000 1.137 246 Y HN 0.775 nan 8.280 nan 0.000 0.485 247 W N 2.702 123.927 121.300 -0.126 0.000 2.923 247 W HA 0.597 5.263 4.660 0.009 0.000 0.373 247 W C -1.664 174.765 176.519 -0.151 0.000 1.205 247 W CA -1.240 56.010 57.345 -0.159 0.000 1.180 247 W CB -0.022 29.418 29.460 -0.034 0.000 1.477 247 W HN 0.519 nan 8.180 nan 0.000 0.581 248 T N -0.983 113.611 114.554 0.066 0.000 2.770 248 T HA 0.345 4.700 4.350 0.009 0.000 0.297 248 T C -0.235 174.305 174.700 -0.267 0.000 0.997 248 T CA -0.252 61.814 62.100 -0.057 0.000 0.949 248 T CB 0.717 69.547 68.868 -0.062 0.000 0.941 248 T HN 0.656 nan 8.240 nan 0.000 0.457 249 H N 2.228 121.037 119.070 -0.435 0.000 2.654 249 H HA 0.085 4.646 4.556 0.009 0.000 0.376 249 H C 1.387 176.489 175.328 -0.377 0.000 1.503 249 H CA -0.613 55.054 56.048 -0.635 0.000 1.464 249 H CB 0.866 30.438 29.762 -0.316 0.000 1.565 249 H HN 0.760 nan 8.280 nan 0.000 0.614 250 E N 1.009 120.786 120.200 -0.705 0.000 2.048 250 E HA -0.245 4.110 4.350 0.009 0.000 0.202 250 E C 1.412 177.810 176.600 -0.337 0.000 1.021 250 E CA 2.033 58.125 56.400 -0.514 0.000 0.825 250 E CB -0.773 28.572 29.700 -0.592 0.000 0.756 250 E HN 0.811 nan 8.360 nan 0.000 0.454 251 D N -0.917 119.271 120.400 -0.352 0.000 2.411 251 D HA -0.063 4.582 4.640 0.009 0.000 0.226 251 D C 1.260 177.500 176.300 -0.100 0.000 0.988 251 D CA 1.242 55.140 54.000 -0.170 0.000 0.938 251 D CB -0.892 39.841 40.800 -0.111 0.000 0.883 251 D HN 0.402 nan 8.370 nan 0.000 0.525 252 G N -0.980 107.751 108.800 -0.115 0.000 2.155 252 G HA2 -0.261 3.704 3.960 0.009 0.000 0.257 252 G HA3 -0.261 3.704 3.960 0.009 0.000 0.257 252 G C 0.126 175.015 174.900 -0.018 0.000 0.983 252 G CA 0.302 45.362 45.100 -0.067 0.000 0.676 252 G HN 0.444 nan 8.290 nan 0.000 0.528 253 V N 1.153 121.074 119.914 0.013 0.000 2.439 253 V HA 0.603 4.728 4.120 0.009 0.000 0.282 253 V C 0.783 176.937 176.094 0.099 0.000 1.039 253 V CA -0.766 61.576 62.300 0.070 0.000 0.913 253 V CB 1.648 33.534 31.823 0.105 0.000 0.983 253 V HN 0.458 nan 8.190 nan 0.000 0.460 254 L N 6.027 127.311 121.223 0.102 0.000 2.410 254 L HA 0.446 4.791 4.340 0.009 0.000 0.273 254 L C 0.160 177.154 176.870 0.207 0.000 1.152 254 L CA 0.833 55.724 54.840 0.085 0.000 0.855 254 L CB 0.253 42.326 42.059 0.024 0.000 1.129 254 L HN 0.932 nan 8.230 nan 0.000 0.463 255 E N 3.825 124.176 120.200 0.252 0.000 2.430 255 E HA 0.543 4.898 4.350 0.009 0.000 0.279 255 E C -1.759 175.076 176.600 0.393 0.000 1.003 255 E CA -1.085 55.542 56.400 0.378 0.000 0.801 255 E CB 1.393 31.322 29.700 0.381 0.000 1.313 255 E HN 0.416 nan 8.360 nan 0.000 0.459 256 L N 1.770 123.259 121.223 0.443 0.000 2.305 256 L HA 0.664 5.009 4.340 0.009 0.000 0.284 256 L C -1.459 175.571 176.870 0.266 0.000 1.013 256 L CA -0.776 54.310 54.840 0.409 0.000 0.819 256 L CB 1.565 43.974 42.059 0.584 0.000 1.227 256 L HN 0.563 nan 8.230 nan 0.000 0.417 257 V N 4.715 124.663 119.914 0.058 0.000 2.823 257 V HA 0.841 4.966 4.120 0.009 0.000 0.312 257 V C -0.864 175.069 176.094 -0.267 0.000 1.072 257 V CA 0.075 62.335 62.300 -0.067 0.000 0.937 257 V CB 2.403 34.169 31.823 -0.096 0.000 1.013 257 V HN 0.944 nan 8.190 nan 0.000 0.430 258 T N 6.287 120.637 114.554 -0.340 0.000 2.956 258 T HA 0.604 4.959 4.350 0.009 0.000 0.312 258 T C -3.077 171.410 174.700 -0.355 0.000 1.151 258 T CA -1.382 60.365 62.100 -0.587 0.000 1.024 258 T CB 2.222 70.397 68.868 -1.156 0.000 1.140 258 T HN 0.583 nan 8.240 nan 0.000 0.473 259 P HA 0.185 nan 4.420 nan 0.000 0.265 259 P C -2.473 174.721 177.300 -0.176 0.000 1.187 259 P CA -0.739 62.245 63.100 -0.192 0.000 0.766 259 P CB -0.008 31.591 31.700 -0.168 0.000 0.820 260 P HA 0.117 nan 4.420 nan 0.000 0.276 260 P C -0.483 176.748 177.300 -0.116 0.000 1.244 260 P CA -0.116 62.923 63.100 -0.102 0.000 0.801 260 P CB 0.732 32.395 31.700 -0.062 0.000 1.006 261 L N 2.749 123.904 121.223 -0.114 0.000 2.415 261 L HA 0.100 4.445 4.340 0.009 0.000 0.269 261 L C 1.030 177.827 176.870 -0.121 0.000 1.244 261 L CA 0.041 54.801 54.840 -0.133 0.000 1.113 261 L CB -1.143 40.838 42.059 -0.130 0.000 1.352 261 L HN 0.436 nan 8.230 nan 0.000 0.433 262 N N 0.423 119.048 118.700 -0.126 0.000 2.234 262 N HA 0.210 4.956 4.740 0.009 0.000 0.227 262 N C 0.886 176.317 175.510 -0.132 0.000 1.151 262 N CA 0.274 53.262 53.050 -0.104 0.000 0.865 262 N CB 1.261 39.707 38.487 -0.069 0.000 1.066 262 N HN 0.503 nan 8.380 nan 0.000 0.515 263 G N -0.467 108.222 108.800 -0.184 0.000 2.352 263 G HA2 -0.288 3.677 3.960 0.009 0.000 0.204 263 G HA3 -0.288 3.677 3.960 0.009 0.000 0.204 263 G C 0.631 175.356 174.900 -0.291 0.000 1.004 263 G CA 0.173 45.143 45.100 -0.217 0.000 0.648 263 G HN 0.784 nan 8.290 nan 0.000 0.491 264 V N -0.958 118.767 119.914 -0.316 0.000 3.621 264 V HA 0.596 4.722 4.120 0.009 0.000 0.285 264 V C 0.710 176.614 176.094 -0.318 0.000 1.346 264 V CA -0.283 61.785 62.300 -0.387 0.000 1.104 264 V CB 0.132 31.620 31.823 -0.557 0.000 0.913 264 V HN 0.275 nan 8.190 nan 0.000 0.432 265 I N 2.090 122.500 120.570 -0.266 0.000 2.412 265 I HA 0.429 4.604 4.170 0.009 0.000 0.296 265 I C -0.318 175.661 176.117 -0.229 0.000 0.987 265 I CA -0.896 60.269 61.300 -0.225 0.000 1.180 265 I CB 1.807 39.691 38.000 -0.192 0.000 1.340 265 I HN 0.080 nan 8.210 nan 0.000 0.455 266 L N 8.480 129.585 121.223 -0.196 0.000 2.319 266 L HA 0.381 4.726 4.340 0.009 0.000 0.280 266 L C -2.167 174.613 176.870 -0.151 0.000 1.099 266 L CA -1.508 53.224 54.840 -0.179 0.000 0.828 266 L CB 1.040 43.026 42.059 -0.122 0.000 1.150 266 L HN 0.249 nan 8.230 nan 0.000 0.442 267 P HA 0.109 nan 4.420 nan 0.000 0.256 267 P C 0.177 177.421 177.300 -0.094 0.000 1.688 267 P CA -0.164 62.857 63.100 -0.131 0.000 1.162 267 P CB 0.098 31.709 31.700 -0.147 0.000 1.870 268 G N 1.822 110.583 108.800 -0.064 0.000 2.432 268 G HA2 0.086 4.051 3.960 0.009 0.000 0.239 268 G HA3 0.086 4.051 3.960 0.009 0.000 0.239 268 G C 1.259 176.142 174.900 -0.029 0.000 1.291 268 G CA -0.470 44.613 45.100 -0.027 0.000 0.863 268 G HN 0.198 nan 8.290 nan 0.000 0.560 269 V N 2.742 122.642 119.914 -0.023 0.000 2.379 269 V HA -0.151 3.974 4.120 0.009 0.000 0.245 269 V C 2.907 178.991 176.094 -0.016 0.000 1.044 269 V CA 1.406 63.678 62.300 -0.048 0.000 1.036 269 V CB -0.421 31.386 31.823 -0.028 0.000 0.664 269 V HN 0.548 nan 8.190 nan 0.000 0.453 270 V N 0.255 120.196 119.914 0.045 0.000 2.307 270 V HA -0.252 3.873 4.120 0.009 0.000 0.245 270 V C 2.560 178.641 176.094 -0.023 0.000 1.045 270 V CA 2.325 64.638 62.300 0.021 0.000 1.024 270 V CB -0.823 31.000 31.823 0.000 0.000 0.651 270 V HN 0.525 nan 8.190 nan 0.000 0.449 271 R N 0.218 120.758 120.500 0.066 0.000 2.115 271 R HA -0.323 4.022 4.340 0.009 0.000 0.239 271 R C 2.410 178.794 176.300 0.141 0.000 1.133 271 R CA 2.617 58.850 56.100 0.221 0.000 0.935 271 R CB -0.424 29.968 30.300 0.152 0.000 0.853 271 R HN 0.478 nan 8.270 nan 0.000 0.433 272 Q N 0.350 120.161 119.800 0.018 0.000 2.135 272 Q HA -0.083 4.262 4.340 0.009 0.000 0.204 272 Q C 1.950 177.915 176.000 -0.058 0.000 0.981 272 Q CA 2.377 58.167 55.803 -0.023 0.000 0.856 272 Q CB -0.092 28.599 28.738 -0.078 0.000 0.902 272 Q HN 0.382 nan 8.270 nan 0.000 0.425 273 S N -0.203 115.405 115.700 -0.152 0.000 2.383 273 S HA -0.044 4.431 4.470 0.009 0.000 0.227 273 S C 1.762 176.334 174.600 -0.047 0.000 1.026 273 S CA 1.034 59.102 58.200 -0.221 0.000 0.981 273 S CB -0.238 62.755 63.200 -0.346 0.000 0.818 273 S HN 0.378 nan 8.310 nan 0.000 0.472 274 L N 1.006 122.103 121.223 -0.209 0.000 2.056 274 L HA -0.076 4.269 4.340 0.009 0.000 0.207 274 L C 2.262 179.057 176.870 -0.126 0.000 1.078 274 L CA 1.034 55.575 54.840 -0.498 0.000 0.749 274 L CB -0.664 40.772 42.059 -1.038 0.000 0.901 274 L HN 0.292 nan 8.230 nan 0.000 0.433 275 L N -0.426 120.833 121.223 0.059 0.000 2.017 275 L HA -0.240 4.105 4.340 0.009 0.000 0.208 275 L C 2.342 179.252 176.870 0.067 0.000 1.073 275 L CA 1.221 56.147 54.840 0.144 0.000 0.745 275 L CB -0.696 41.455 42.059 0.154 0.000 0.894 275 L HN 0.268 nan 8.230 nan 0.000 0.432 276 D N -0.259 120.190 120.400 0.081 0.000 2.106 276 D HA -0.261 4.384 4.640 0.009 0.000 0.191 276 D C 2.160 178.475 176.300 0.025 0.000 0.997 276 D CA 1.485 55.555 54.000 0.116 0.000 0.834 276 D CB -0.182 40.798 40.800 0.301 0.000 0.956 276 D HN 0.241 nan 8.370 nan 0.000 0.448 277 M N 0.398 120.009 119.600 0.019 0.000 2.065 277 M HA -0.190 4.296 4.480 0.009 0.000 0.259 277 M C 2.100 177.901 176.300 -0.832 0.000 1.069 277 M CA 1.926 57.068 55.300 -0.264 0.000 1.110 277 M CB -0.025 32.535 32.600 -0.067 0.000 1.328 277 M HN 0.036 nan 8.290 nan 0.000 0.405 278 A N -0.717 121.734 122.820 -0.616 0.000 1.972 278 A HA -0.242 4.083 4.320 0.009 0.000 0.219 278 A C 1.868 179.216 177.584 -0.393 0.000 1.169 278 A CA 1.913 53.544 52.037 -0.677 0.000 0.635 278 A CB -0.768 18.233 19.000 0.002 0.000 0.810 278 A HN 0.620 nan 8.150 nan 0.000 0.446 279 Q N -0.430 119.252 119.800 -0.198 0.000 2.119 279 Q HA -0.086 4.259 4.340 0.009 0.000 0.201 279 Q C 1.964 177.906 176.000 -0.097 0.000 0.972 279 Q CA 2.327 58.072 55.803 -0.097 0.000 0.847 279 Q CB -0.817 27.909 28.738 -0.019 0.000 0.903 279 Q HN 0.545 nan 8.270 nan 0.000 0.433 280 T N -0.101 114.368 114.554 -0.143 0.000 2.746 280 T HA -0.136 4.219 4.350 0.009 0.000 0.267 280 T C 0.931 175.661 174.700 0.049 0.000 1.039 280 T CA 1.288 63.350 62.100 -0.063 0.000 1.142 280 T CB -0.340 68.480 68.868 -0.080 0.000 0.866 280 T HN 0.417 nan 8.240 nan 0.000 0.444 281 W N 0.932 122.187 121.300 -0.076 0.000 2.338 281 W HA 0.105 4.770 4.660 0.009 0.000 0.304 281 W C 2.043 178.484 176.519 -0.131 0.000 1.212 281 W CA 0.940 58.217 57.345 -0.114 0.000 1.264 281 W CB -1.447 27.906 29.460 -0.177 0.000 1.142 281 W HN 0.480 nan 8.180 nan 0.000 0.512 282 G N 0.470 109.304 108.800 0.056 0.000 2.221 282 G HA2 -0.347 3.618 3.960 0.009 0.000 0.265 282 G HA3 -0.347 3.618 3.960 0.009 0.000 0.265 282 G C 0.744 175.637 174.900 -0.011 0.000 1.041 282 G CA 0.652 45.751 45.100 -0.003 0.000 0.807 282 G HN 0.421 nan 8.290 nan 0.000 0.502 283 E N -1.530 118.614 120.200 -0.093 0.000 2.389 283 E HA 0.382 4.737 4.350 0.009 0.000 0.199 283 E C 0.708 177.393 176.600 0.142 0.000 0.978 283 E CA 0.696 57.100 56.400 0.008 0.000 0.912 283 E CB 0.307 30.046 29.700 0.065 0.000 0.907 283 E HN 0.832 nan 8.360 nan 0.000 0.494 284 F N -2.096 117.986 119.950 0.221 0.000 2.741 284 F HA 0.441 4.973 4.527 0.009 0.000 0.313 284 F C -0.756 175.171 175.800 0.212 0.000 1.153 284 F CA -1.629 56.503 58.000 0.220 0.000 0.931 284 F CB 0.804 39.980 39.000 0.293 0.000 1.335 284 F HN -0.423 nan 8.300 nan 0.000 0.460 285 R N 1.588 122.389 120.500 0.501 0.000 2.489 285 R HA 0.537 4.882 4.340 0.009 0.000 0.287 285 R C -1.687 174.893 176.300 0.466 0.000 1.053 285 R CA -0.124 56.195 56.100 0.366 0.000 1.036 285 R CB 0.764 31.239 30.300 0.292 0.000 0.966 285 R HN 0.670 nan 8.270 nan 0.000 0.432 286 V N 6.365 126.466 119.914 0.312 0.000 2.444 286 V HA 0.393 4.518 4.120 0.009 0.000 0.294 286 V C -0.296 175.917 176.094 0.199 0.000 1.022 286 V CA -0.584 61.899 62.300 0.305 0.000 0.850 286 V CB 1.515 33.481 31.823 0.238 0.000 0.992 286 V HN 0.680 nan 8.190 nan 0.000 0.426 287 V N 1.831 121.852 119.914 0.179 0.000 3.114 287 V HA 0.727 4.852 4.120 0.009 0.000 0.308 287 V C -0.915 175.207 176.094 0.047 0.000 1.168 287 V CA -0.858 61.507 62.300 0.108 0.000 1.015 287 V CB 2.525 34.414 31.823 0.111 0.000 1.050 287 V HN 0.803 nan 8.190 nan 0.000 0.433 288 E N 2.626 122.834 120.200 0.015 0.000 2.129 288 E HA 0.687 5.042 4.350 0.009 0.000 0.268 288 E C -0.696 175.889 176.600 -0.024 0.000 0.900 288 E CA -0.584 55.792 56.400 -0.040 0.000 0.755 288 E CB 2.050 31.722 29.700 -0.047 0.000 1.117 288 E HN 0.655 nan 8.360 nan 0.000 0.410 289 R N 2.071 122.546 120.500 -0.042 0.000 2.680 289 R HA 0.266 4.611 4.340 0.009 0.000 0.269 289 R C -0.872 175.412 176.300 -0.027 0.000 1.026 289 R CA -0.511 55.582 56.100 -0.011 0.000 0.889 289 R CB 2.001 32.315 30.300 0.023 0.000 1.241 289 R HN 0.434 nan 8.270 nan 0.000 0.463 290 T N 3.151 117.707 114.554 0.003 0.000 2.932 290 T HA 0.275 4.630 4.350 0.009 0.000 0.312 290 T C 0.146 174.863 174.700 0.028 0.000 1.071 290 T CA 0.419 62.526 62.100 0.012 0.000 1.128 290 T CB 0.067 68.962 68.868 0.046 0.000 0.984 290 T HN 0.275 nan 8.240 nan 0.000 0.549 291 I N 3.023 123.602 120.570 0.014 0.000 2.466 291 I HA 0.324 4.500 4.170 0.009 0.000 0.289 291 I C 0.586 176.739 176.117 0.061 0.000 1.026 291 I CA -0.853 60.470 61.300 0.038 0.000 1.078 291 I CB 2.100 40.049 38.000 -0.085 0.000 1.249 291 I HN 0.636 nan 8.210 nan 0.000 0.429 292 T N 2.524 117.144 114.554 0.110 0.000 2.945 292 T HA 0.371 4.726 4.350 0.009 0.000 0.286 292 T C 1.039 175.780 174.700 0.068 0.000 1.025 292 T CA -0.895 61.259 62.100 0.090 0.000 1.039 292 T CB 1.833 70.757 68.868 0.093 0.000 1.068 292 T HN 0.357 nan 8.240 nan 0.000 0.497 293 M N 0.695 120.306 119.600 0.019 0.000 2.213 293 M HA -0.007 4.478 4.480 0.009 0.000 0.263 293 M C 2.186 178.492 176.300 0.011 0.000 1.062 293 M CA 1.559 56.805 55.300 -0.090 0.000 1.105 293 M CB -1.228 31.176 32.600 -0.326 0.000 1.385 293 M HN 0.883 nan 8.290 nan 0.000 0.417 294 K N 0.439 120.879 120.400 0.066 0.000 2.032 294 K HA -0.226 4.099 4.320 0.009 0.000 0.209 294 K C 1.905 178.556 176.600 0.085 0.000 1.048 294 K CA 1.719 58.054 56.287 0.080 0.000 0.927 294 K CB -0.038 32.500 32.500 0.064 0.000 0.712 294 K HN 0.398 nan 8.250 nan 0.000 0.441 295 Q N 0.572 120.441 119.800 0.115 0.000 2.124 295 Q HA -0.131 4.214 4.340 0.009 0.000 0.202 295 Q C 2.249 178.373 176.000 0.206 0.000 0.977 295 Q CA 1.334 57.222 55.803 0.142 0.000 0.850 295 Q CB -0.078 28.805 28.738 0.241 0.000 0.901 295 Q HN 0.383 nan 8.270 nan 0.000 0.429 296 L N 0.512 121.882 121.223 0.245 0.000 1.994 296 L HA -0.210 4.135 4.340 0.009 0.000 0.208 296 L C 2.167 179.129 176.870 0.154 0.000 1.071 296 L CA 1.235 56.229 54.840 0.255 0.000 0.745 296 L CB -0.257 41.859 42.059 0.096 0.000 0.892 296 L HN 0.328 nan 8.230 nan 0.000 0.431 297 L N -0.620 120.659 121.223 0.094 0.000 1.989 297 L HA -0.296 4.049 4.340 0.009 0.000 0.211 297 L C 2.854 179.773 176.870 0.081 0.000 1.071 297 L CA 1.538 56.431 54.840 0.089 0.000 0.749 297 L CB -0.769 41.351 42.059 0.102 0.000 0.890 297 L HN 0.338 nan 8.230 nan 0.000 0.431 298 R N 0.398 120.937 120.500 0.066 0.000 2.091 298 R HA -0.197 4.148 4.340 0.009 0.000 0.238 298 R C 2.283 178.597 176.300 0.023 0.000 1.136 298 R CA 1.656 57.776 56.100 0.032 0.000 0.959 298 R CB -0.266 30.036 30.300 0.004 0.000 0.856 298 R HN 0.375 nan 8.270 nan 0.000 0.437 299 A N 1.031 123.873 122.820 0.037 0.000 1.972 299 A HA -0.108 4.217 4.320 0.009 0.000 0.219 299 A C 2.242 179.882 177.584 0.093 0.000 1.169 299 A CA 0.985 53.045 52.037 0.037 0.000 0.635 299 A CB -0.391 18.672 19.000 0.106 0.000 0.810 299 A HN 0.327 nan 8.150 nan 0.000 0.446 300 L N -0.126 121.165 121.223 0.113 0.000 2.005 300 L HA -0.182 4.163 4.340 0.009 0.000 0.207 300 L C 2.458 179.375 176.870 0.079 0.000 1.072 300 L CA 1.779 56.681 54.840 0.103 0.000 0.744 300 L CB -0.573 41.545 42.059 0.098 0.000 0.895 300 L HN 0.671 nan 8.230 nan 0.000 0.433 301 E N -0.300 119.939 120.200 0.066 0.000 2.463 301 E HA -0.109 4.246 4.350 0.009 0.000 0.191 301 E C 0.784 177.405 176.600 0.036 0.000 1.083 301 E CA 0.253 56.685 56.400 0.053 0.000 0.872 301 E CB 0.025 29.755 29.700 0.050 0.000 0.966 301 E HN 0.550 nan 8.360 nan 0.000 0.491 302 E N 0.355 120.573 120.200 0.028 0.000 2.501 302 E HA 0.118 4.473 4.350 0.009 0.000 0.201 302 E C 0.622 177.231 176.600 0.014 0.000 1.016 302 E CA 0.058 56.463 56.400 0.009 0.000 0.920 302 E CB 0.724 30.414 29.700 -0.016 0.000 1.023 302 E HN 0.450 nan 8.360 nan 0.000 0.474 303 G N 2.264 111.086 108.800 0.036 0.000 2.258 303 G HA2 -0.367 3.598 3.960 0.009 0.000 0.274 303 G HA3 -0.367 3.598 3.960 0.009 0.000 0.274 303 G C 0.838 175.761 174.900 0.037 0.000 1.021 303 G CA 0.732 45.858 45.100 0.043 0.000 0.798 303 G HN 0.272 nan 8.290 nan 0.000 0.507 304 R N -1.266 119.257 120.500 0.038 0.000 2.254 304 R HA 0.242 4.588 4.340 0.009 0.000 0.195 304 R C 1.078 177.449 176.300 0.118 0.000 0.957 304 R CA 0.363 56.481 56.100 0.030 0.000 1.024 304 R CB 0.513 30.784 30.300 -0.049 0.000 0.952 304 R HN 0.341 nan 8.270 nan 0.000 0.484 305 V N 1.640 121.658 119.914 0.173 0.000 2.488 305 V HA 0.107 4.232 4.120 0.009 0.000 0.277 305 V C 1.018 177.194 176.094 0.137 0.000 1.046 305 V CA 0.193 62.633 62.300 0.232 0.000 0.986 305 V CB 1.406 33.358 31.823 0.215 0.000 0.989 305 V HN 0.249 nan 8.190 nan 0.000 0.475 306 R N 2.483 123.055 120.500 0.119 0.000 2.084 306 R HA 0.299 4.644 4.340 0.009 0.000 0.209 306 R C -0.038 176.370 176.300 0.180 0.000 1.173 306 R CA 0.393 56.555 56.100 0.102 0.000 1.053 306 R CB 0.476 30.771 30.300 -0.009 0.000 0.948 306 R HN 0.735 nan 8.270 nan 0.000 0.460 307 E N 0.201 120.560 120.200 0.265 0.000 2.356 307 E HA 0.410 4.765 4.350 0.009 0.000 0.275 307 E C -1.635 175.145 176.600 0.300 0.000 0.904 307 E CA -0.642 55.938 56.400 0.302 0.000 0.757 307 E CB 3.363 33.289 29.700 0.376 0.000 1.232 307 E HN -0.192 nan 8.360 nan 0.000 0.442 308 V N 2.863 122.932 119.914 0.259 0.000 2.638 308 V HA 0.656 4.782 4.120 0.009 0.000 0.306 308 V C -1.090 175.160 176.094 0.260 0.000 1.052 308 V CA -0.777 61.591 62.300 0.114 0.000 0.885 308 V CB 0.812 32.630 31.823 -0.008 0.000 0.999 308 V HN 0.659 nan 8.190 nan 0.000 0.424 309 F N 1.503 121.493 119.950 0.067 0.000 2.713 309 F HA 0.954 5.485 4.527 0.008 0.000 0.311 309 F C 0.076 175.934 175.800 0.097 0.000 1.141 309 F CA -0.986 57.054 58.000 0.067 0.000 0.939 309 F CB 1.276 40.311 39.000 0.058 0.000 1.325 309 F HN 0.651 nan 8.300 nan 0.000 0.453 310 G N -0.098 108.832 108.800 0.218 0.000 2.471 310 G HA2 0.603 4.568 3.960 0.009 0.000 0.332 310 G HA3 0.603 4.568 3.960 0.009 0.000 0.332 310 G C -1.474 173.556 174.900 0.216 0.000 1.176 310 G CA -0.590 44.593 45.100 0.139 0.000 0.949 310 G HN 1.210 nan 8.290 nan 0.000 0.488 311 S N -0.878 114.927 115.700 0.174 0.000 2.547 311 S HA 0.903 5.378 4.470 0.009 0.000 0.281 311 S C -0.302 174.345 174.600 0.078 0.000 1.118 311 S CA -0.077 58.200 58.200 0.127 0.000 0.947 311 S CB 1.958 65.242 63.200 0.139 0.000 1.053 311 S HN 1.975 nan 8.310 nan 0.000 0.482 312 G N 0.724 109.547 108.800 0.038 0.000 2.489 312 G HA2 0.447 4.412 3.960 0.009 0.000 0.291 312 G HA3 0.447 4.412 3.960 0.009 0.000 0.291 312 G C 0.134 175.056 174.900 0.037 0.000 1.487 312 G CA -0.187 44.935 45.100 0.037 0.000 0.795 312 G HN 0.564 nan 8.290 nan 0.000 0.513 313 T N 0.974 115.575 114.554 0.080 0.000 2.759 313 T HA -0.069 4.286 4.350 0.009 0.000 0.269 313 T C 2.727 177.492 174.700 0.109 0.000 1.042 313 T CA 2.683 64.862 62.100 0.131 0.000 1.140 313 T CB -0.276 68.730 68.868 0.231 0.000 0.864 313 T HN 0.919 nan 8.240 nan 0.000 0.455 314 A N -0.367 122.459 122.820 0.010 0.000 1.898 314 A HA 0.038 4.363 4.320 0.009 0.000 0.216 314 A C 1.707 179.236 177.584 -0.092 0.000 1.181 314 A CA 0.863 52.814 52.037 -0.143 0.000 0.620 314 A CB -0.444 18.269 19.000 -0.478 0.000 0.819 314 A HN 0.569 nan 8.150 nan 0.000 0.442 315 C N 0.694 119.942 119.300 -0.088 0.000 2.814 315 C HA 0.406 4.871 4.460 0.009 0.000 0.269 315 C C 1.444 176.429 174.990 -0.009 0.000 1.090 315 C CA -0.858 58.130 59.018 -0.051 0.000 1.492 315 C CB -0.750 26.910 27.740 -0.133 0.000 1.825 315 C HN 0.639 nan 8.230 nan 0.000 0.442 316 Q N 1.835 121.641 119.800 0.011 0.000 2.028 316 Q HA -0.170 4.175 4.340 0.009 0.000 0.213 316 Q C 0.409 176.396 176.000 -0.022 0.000 1.017 316 Q CA 1.633 57.426 55.803 -0.017 0.000 0.875 316 Q CB -0.098 28.622 28.738 -0.030 0.000 0.962 316 Q HN 0.672 nan 8.270 nan 0.000 0.413 317 V N 0.100 120.010 119.914 -0.007 0.000 2.462 317 V HA 0.200 4.325 4.120 0.009 0.000 0.288 317 V C -0.836 175.286 176.094 0.047 0.000 1.020 317 V CA -0.881 61.420 62.300 0.002 0.000 0.857 317 V CB 1.733 33.477 31.823 -0.132 0.000 1.013 317 V HN 0.300 nan 8.190 nan 0.000 0.431 318 C N 8.224 127.604 119.300 0.133 0.000 2.271 318 C HA 0.649 5.114 4.460 0.009 0.000 0.323 318 C C -2.420 172.685 174.990 0.190 0.000 1.245 318 C CA -1.899 57.192 59.018 0.122 0.000 1.548 318 C CB 1.026 28.809 27.740 0.071 0.000 2.214 318 C HN 0.709 nan 8.230 nan 0.000 0.477 319 P HA 0.211 nan 4.420 nan 0.000 0.268 319 P C -0.958 176.447 177.300 0.175 0.000 1.205 319 P CA 0.092 63.299 63.100 0.179 0.000 0.771 319 P CB 0.565 32.340 31.700 0.126 0.000 0.858 320 V N 3.909 123.922 119.914 0.165 0.000 2.495 320 V HA 0.235 4.360 4.120 0.009 0.000 0.298 320 V C 1.097 177.248 176.094 0.095 0.000 1.031 320 V CA -0.176 62.186 62.300 0.102 0.000 0.871 320 V CB 1.249 33.092 31.823 0.033 0.000 0.988 320 V HN 0.778 nan 8.190 nan 0.000 0.432 321 H N 3.909 122.979 119.070 -0.000 0.000 3.058 321 H HA 0.387 4.948 4.556 0.008 0.000 0.258 321 H C 0.485 175.766 175.328 -0.079 0.000 1.015 321 H CA -0.395 55.620 56.048 -0.054 0.000 1.210 321 H CB 1.041 30.821 29.762 0.031 0.000 1.481 321 H HN 0.526 nan 8.280 nan 0.000 0.492 322 R N 0.633 120.780 120.500 -0.589 0.000 2.566 322 R HA 0.558 4.903 4.340 0.009 0.000 0.271 322 R C -1.988 174.175 176.300 -0.228 0.000 1.071 322 R CA -0.582 55.291 56.100 -0.378 0.000 0.915 322 R CB 2.074 32.106 30.300 -0.447 0.000 1.228 322 R HN 0.125 nan 8.270 nan 0.000 0.449 323 I N 4.869 125.372 120.570 -0.111 0.000 2.468 323 I HA 0.239 4.415 4.170 0.009 0.000 0.285 323 I C -0.994 175.123 176.117 -0.000 0.000 1.039 323 I CA -1.033 60.227 61.300 -0.067 0.000 1.074 323 I CB 2.013 39.973 38.000 -0.068 0.000 1.228 323 I HN 0.434 nan 8.210 nan 0.000 0.436 324 L N 8.391 129.621 121.223 0.011 0.000 2.302 324 L HA 0.268 4.614 4.340 0.009 0.000 0.285 324 L C -0.342 176.606 176.870 0.129 0.000 1.090 324 L CA 0.507 55.381 54.840 0.056 0.000 0.866 324 L CB -0.183 41.892 42.059 0.028 0.000 1.244 324 L HN 0.550 nan 8.230 nan 0.000 0.435 325 Y N 3.992 124.286 120.300 -0.011 0.000 2.976 325 Y HA 0.221 4.776 4.550 0.009 0.000 0.214 325 Y C 0.590 176.485 175.900 -0.008 0.000 0.927 325 Y CA -0.323 57.772 58.100 -0.009 0.000 1.000 325 Y CB 0.430 38.897 38.460 0.011 0.000 1.069 325 Y HN 0.334 nan 8.280 nan 0.000 0.462 326 K N 2.517 122.751 120.400 -0.278 0.000 2.480 326 K HA 0.032 4.357 4.320 0.009 0.000 0.241 326 K C -1.076 175.449 176.600 -0.126 0.000 1.261 326 K CA 0.748 56.825 56.287 -0.349 0.000 1.193 326 K CB -0.130 32.096 32.500 -0.457 0.000 1.598 326 K HN 0.554 nan 8.250 nan 0.000 0.278 327 D N 0.433 120.795 120.400 -0.064 0.000 2.921 327 D HA -0.225 4.420 4.640 0.009 0.000 0.202 327 D C 0.062 176.362 176.300 0.001 0.000 1.082 327 D CA 1.462 55.447 54.000 -0.026 0.000 1.014 327 D CB -0.342 40.437 40.800 -0.036 0.000 1.120 327 D HN 0.472 nan 8.370 nan 0.000 0.416 328 R N 0.992 121.500 120.500 0.014 0.000 2.255 328 R HA 0.334 4.679 4.340 0.009 0.000 0.326 328 R C -0.728 175.619 176.300 0.079 0.000 0.986 328 R CA -0.569 55.559 56.100 0.047 0.000 0.847 328 R CB 0.554 30.885 30.300 0.052 0.000 1.111 328 R HN -0.074 nan 8.270 nan 0.000 0.452 329 N N 5.148 123.888 118.700 0.066 0.000 2.470 329 N HA 0.132 4.877 4.740 0.009 0.000 0.268 329 N C -0.787 174.775 175.510 0.087 0.000 1.136 329 N CA 0.106 53.197 53.050 0.069 0.000 0.961 329 N CB 1.087 39.612 38.487 0.063 0.000 1.067 329 N HN 0.485 nan 8.380 nan 0.000 0.468 330 L N 2.532 123.803 121.223 0.079 0.000 2.305 330 L HA 0.242 4.587 4.340 0.009 0.000 0.284 330 L C 0.179 177.095 176.870 0.077 0.000 1.013 330 L CA -0.873 54.017 54.840 0.085 0.000 0.819 330 L CB 0.992 43.089 42.059 0.063 0.000 1.227 330 L HN 0.492 nan 8.230 nan 0.000 0.417 331 H N 4.562 123.660 119.070 0.046 0.000 2.646 331 H HA 0.376 4.937 4.556 0.009 0.000 0.325 331 H C -0.668 174.698 175.328 0.064 0.000 1.075 331 H CA -0.306 55.777 56.048 0.058 0.000 1.421 331 H CB 0.778 30.585 29.762 0.075 0.000 1.461 331 H HN 0.286 nan 8.280 nan 0.000 0.525 332 I N 8.123 128.340 120.570 -0.589 0.000 2.328 332 I HA 0.184 4.359 4.170 0.009 0.000 0.287 332 I C -1.935 173.891 176.117 -0.484 0.000 1.012 332 I CA -2.999 58.093 61.300 -0.348 0.000 1.195 332 I CB 1.140 39.041 38.000 -0.165 0.000 1.350 332 I HN 0.651 nan 8.210 nan 0.000 0.464 333 P HA -0.012 nan 4.420 nan 0.000 0.261 333 P C 1.286 178.626 177.300 0.067 0.000 1.297 333 P CA 0.590 63.704 63.100 0.022 0.000 0.757 333 P CB -0.119 31.651 31.700 0.116 0.000 1.149 334 T N -0.056 114.524 114.554 0.043 0.000 2.597 334 T HA -0.215 4.140 4.350 0.009 0.000 0.267 334 T C 1.684 176.446 174.700 0.104 0.000 1.053 334 T CA 1.594 63.756 62.100 0.102 0.000 1.165 334 T CB -0.518 68.423 68.868 0.122 0.000 0.863 334 T HN 0.098 nan 8.240 nan 0.000 0.427 335 M N 0.882 120.546 119.600 0.106 0.000 2.229 335 M HA 0.017 4.502 4.480 0.009 0.000 0.264 335 M C 2.147 178.503 176.300 0.094 0.000 1.063 335 M CA 1.270 56.625 55.300 0.093 0.000 1.114 335 M CB -1.334 31.318 32.600 0.087 0.000 1.387 335 M HN 0.181 nan 8.290 nan 0.000 0.420 336 E N 0.980 121.255 120.200 0.124 0.000 2.058 336 E HA -0.052 4.303 4.350 0.009 0.000 0.194 336 E C 0.609 177.260 176.600 0.086 0.000 0.997 336 E CA 0.779 57.246 56.400 0.112 0.000 0.801 336 E CB -0.350 29.438 29.700 0.147 0.000 0.746 336 E HN 0.437 nan 8.360 nan 0.000 0.450 337 N N 1.775 120.530 118.700 0.092 0.000 2.448 337 N HA 0.134 4.880 4.740 0.009 0.000 0.250 337 N C -0.147 175.408 175.510 0.075 0.000 1.136 337 N CA 0.256 53.355 53.050 0.082 0.000 0.953 337 N CB 0.702 39.249 38.487 0.099 0.000 1.251 337 N HN 0.098 nan 8.380 nan 0.000 0.502 338 G N 2.991 111.824 108.800 0.055 0.000 2.368 338 G HA2 -0.137 3.828 3.960 0.009 0.000 0.247 338 G HA3 -0.137 3.828 3.960 0.009 0.000 0.247 338 G C -2.107 172.816 174.900 0.039 0.000 0.855 338 G CA -0.577 44.546 45.100 0.038 0.000 0.943 338 G HN 0.358 nan 8.290 nan 0.000 0.374 339 P HA 0.057 nan 4.420 nan 0.000 0.238 339 P C 0.835 178.115 177.300 -0.032 0.000 1.679 339 P CA 0.064 63.169 63.100 0.007 0.000 1.080 339 P CB 0.324 32.019 31.700 -0.009 0.000 1.961 340 E N 1.173 121.368 120.200 -0.008 0.000 2.021 340 E HA -0.235 4.120 4.350 0.009 0.000 0.200 340 E C 1.504 178.026 176.600 -0.129 0.000 1.015 340 E CA 1.199 57.574 56.400 -0.041 0.000 0.824 340 E CB -0.256 29.452 29.700 0.012 0.000 0.762 340 E HN 0.193 nan 8.360 nan 0.000 0.454 341 L N 1.043 122.151 121.223 -0.192 0.000 2.046 341 L HA -0.150 4.195 4.340 0.009 0.000 0.208 341 L C 2.198 178.843 176.870 -0.375 0.000 1.077 341 L CA 1.527 56.123 54.840 -0.407 0.000 0.747 341 L CB -0.435 41.187 42.059 -0.727 0.000 0.896 341 L HN 0.278 nan 8.230 nan 0.000 0.432 342 I N -1.050 119.325 120.570 -0.325 0.000 2.163 342 I HA -0.359 3.816 4.170 0.009 0.000 0.243 342 I C 2.403 178.447 176.117 -0.121 0.000 1.085 342 I CA 1.568 62.679 61.300 -0.315 0.000 1.347 342 I CB -0.294 37.515 38.000 -0.318 0.000 1.044 342 I HN 0.281 nan 8.210 nan 0.000 0.408 343 L N 0.113 121.275 121.223 -0.101 0.000 2.046 343 L HA -0.236 4.109 4.340 0.009 0.000 0.208 343 L C 2.750 179.598 176.870 -0.037 0.000 1.077 343 L CA 1.439 56.248 54.840 -0.052 0.000 0.747 343 L CB -0.581 41.450 42.059 -0.048 0.000 0.896 343 L HN 0.228 nan 8.230 nan 0.000 0.432 344 R N -0.033 120.412 120.500 -0.092 0.000 2.081 344 R HA -0.173 4.172 4.340 0.009 0.000 0.235 344 R C 2.312 178.671 176.300 0.099 0.000 1.131 344 R CA 1.519 57.570 56.100 -0.082 0.000 0.960 344 R CB -0.443 29.693 30.300 -0.275 0.000 0.856 344 R HN 0.163 nan 8.270 nan 0.000 0.436 345 F N 0.982 120.985 119.950 0.088 0.000 2.069 345 F HA -0.265 4.267 4.527 0.008 0.000 0.298 345 F C 2.708 178.519 175.800 0.018 0.000 1.113 345 F CA 1.447 59.493 58.000 0.077 0.000 1.214 345 F CB -0.146 38.799 39.000 -0.092 0.000 0.978 345 F HN 0.194 nan 8.300 nan 0.000 0.474 346 Q N 0.175 120.079 119.800 0.173 0.000 2.096 346 Q HA -0.279 4.066 4.340 0.009 0.000 0.204 346 Q C 2.159 178.207 176.000 0.081 0.000 0.982 346 Q CA 1.812 57.665 55.803 0.083 0.000 0.850 346 Q CB -0.245 28.515 28.738 0.038 0.000 0.901 346 Q HN 0.378 nan 8.270 nan 0.000 0.422 347 K N 1.025 121.472 120.400 0.078 0.000 2.026 347 K HA -0.203 4.122 4.320 0.009 0.000 0.208 347 K C 1.810 178.466 176.600 0.094 0.000 1.048 347 K CA 1.438 57.764 56.287 0.064 0.000 0.929 347 K CB 0.029 32.551 32.500 0.037 0.000 0.713 347 K HN 0.135 nan 8.250 nan 0.000 0.439 348 E N 0.564 120.853 120.200 0.149 0.000 2.085 348 E HA -0.191 4.164 4.350 0.009 0.000 0.194 348 E C 2.153 178.835 176.600 0.137 0.000 0.994 348 E CA 1.375 57.883 56.400 0.180 0.000 0.801 348 E CB -0.072 29.815 29.700 0.310 0.000 0.743 348 E HN 0.371 nan 8.360 nan 0.000 0.453 349 L N 0.648 121.938 121.223 0.112 0.000 2.056 349 L HA -0.181 4.164 4.340 0.009 0.000 0.207 349 L C 2.661 179.501 176.870 -0.050 0.000 1.078 349 L CA 1.092 55.933 54.840 0.000 0.000 0.749 349 L CB -0.322 41.680 42.059 -0.094 0.000 0.901 349 L HN 0.053 nan 8.230 nan 0.000 0.433 350 K N 0.502 120.924 120.400 0.037 0.000 2.032 350 K HA -0.218 4.107 4.320 0.009 0.000 0.209 350 K C 1.934 178.627 176.600 0.156 0.000 1.048 350 K CA 1.629 57.998 56.287 0.137 0.000 0.927 350 K CB 0.036 32.600 32.500 0.108 0.000 0.712 350 K HN 0.320 nan 8.250 nan 0.000 0.441 351 E N 0.272 120.532 120.200 0.100 0.000 2.077 351 E HA -0.190 4.165 4.350 0.009 0.000 0.193 351 E C 2.080 178.737 176.600 0.095 0.000 0.989 351 E CA 1.420 57.880 56.400 0.100 0.000 0.800 351 E CB -0.092 29.660 29.700 0.086 0.000 0.746 351 E HN 0.374 nan 8.360 nan 0.000 0.452 352 I N 1.047 121.658 120.570 0.069 0.000 2.193 352 I HA -0.275 3.900 4.170 0.009 0.000 0.240 352 I C 2.472 178.588 176.117 -0.001 0.000 1.084 352 I CA 1.191 62.536 61.300 0.074 0.000 1.365 352 I CB -0.247 37.798 38.000 0.075 0.000 1.064 352 I HN 0.062 nan 8.210 nan 0.000 0.410 353 Q N -0.153 119.512 119.800 -0.225 0.000 2.124 353 Q HA -0.188 4.157 4.340 0.009 0.000 0.202 353 Q C 1.326 176.986 176.000 -0.567 0.000 0.977 353 Q CA 1.576 56.976 55.803 -0.672 0.000 0.850 353 Q CB -0.107 27.635 28.738 -1.660 0.000 0.901 353 Q HN 0.557 nan 8.270 nan 0.000 0.429 354 Y N -0.719 119.504 120.300 -0.129 0.000 2.470 354 Y HA 0.240 4.795 4.550 0.009 0.000 0.284 354 Y C 1.327 177.253 175.900 0.043 0.000 1.188 354 Y CA 0.263 58.371 58.100 0.012 0.000 1.269 354 Y CB 0.575 39.054 38.460 0.032 0.000 1.094 354 Y HN 0.202 nan 8.280 nan 0.000 0.518 355 G N 0.039 108.912 108.800 0.121 0.000 2.155 355 G HA2 -0.317 3.648 3.960 0.009 0.000 0.257 355 G HA3 -0.317 3.648 3.960 0.009 0.000 0.257 355 G C 0.954 175.919 174.900 0.108 0.000 0.983 355 G CA 0.611 45.781 45.100 0.115 0.000 0.676 355 G HN 0.315 nan 8.290 nan 0.000 0.528 356 I N -0.030 120.609 120.570 0.114 0.000 2.361 356 I HA 0.019 4.194 4.170 0.009 0.000 0.251 356 I C 1.713 177.875 176.117 0.074 0.000 1.133 356 I CA 1.339 62.691 61.300 0.087 0.000 1.413 356 I CB -0.633 37.416 38.000 0.082 0.000 1.073 356 I HN 0.326 nan 8.210 nan 0.000 0.424 357 R N 0.256 120.808 120.500 0.088 0.000 2.513 357 R HA 0.619 4.964 4.340 0.009 0.000 0.301 357 R C -0.344 176.018 176.300 0.103 0.000 0.968 357 R CA -0.551 55.599 56.100 0.084 0.000 0.872 357 R CB 2.065 32.423 30.300 0.096 0.000 1.177 357 R HN 0.049 nan 8.270 nan 0.000 0.444 358 A N 2.329 125.191 122.820 0.070 0.000 2.498 358 A HA 0.189 4.514 4.320 0.009 0.000 0.239 358 A C -0.595 177.036 177.584 0.079 0.000 1.068 358 A CA 0.521 52.602 52.037 0.073 0.000 0.766 358 A CB 0.129 19.146 19.000 0.029 0.000 1.003 358 A HN 0.865 nan 8.150 nan 0.000 0.497 359 H N -0.306 118.786 119.070 0.037 0.000 3.079 359 H HA 0.287 4.848 4.556 0.008 0.000 0.356 359 H C 0.476 175.848 175.328 0.074 0.000 1.221 359 H CA -0.521 55.529 56.048 0.003 0.000 1.185 359 H CB 1.446 31.206 29.762 -0.003 0.000 1.882 359 H HN 0.632 nan 8.280 nan 0.000 0.543 360 E N 2.734 123.000 120.200 0.110 0.000 2.338 360 E HA -0.105 4.250 4.350 0.009 0.000 0.197 360 E C 0.845 177.743 176.600 0.497 0.000 1.007 360 E CA 0.704 57.229 56.400 0.208 0.000 0.849 360 E CB 0.047 29.773 29.700 0.044 0.000 0.774 360 E HN 0.639 nan 8.360 nan 0.000 0.506 361 W N 0.044 121.609 121.300 0.442 0.000 2.425 361 W HA -0.028 4.636 4.660 0.007 0.000 0.277 361 W C 0.653 177.338 176.519 0.276 0.000 1.231 361 W CA 0.229 57.711 57.345 0.227 0.000 1.248 361 W CB -0.312 29.094 29.460 -0.090 0.000 1.117 361 W HN -0.002 nan 8.180 nan 0.000 0.568 362 M N -0.085 119.832 119.600 0.528 0.000 2.233 362 M HA 0.162 4.648 4.480 0.009 0.000 0.355 362 M C -0.812 175.749 176.300 0.434 0.000 1.191 362 M CA -1.188 54.351 55.300 0.399 0.000 1.101 362 M CB 0.137 32.915 32.600 0.297 0.000 1.592 362 M HN -0.193 nan 8.290 nan 0.000 0.461 363 F N 5.701 125.718 119.950 0.112 0.000 2.388 363 F HA 0.551 5.082 4.527 0.007 0.000 0.358 363 F C -2.275 173.552 175.800 0.045 0.000 1.122 363 F CA -2.441 55.580 58.000 0.035 0.000 1.056 363 F CB 1.209 40.004 39.000 -0.342 0.000 1.155 363 F HN 0.351 nan 8.300 nan 0.000 0.461 364 P HA 0.138 nan 4.420 nan 0.000 0.265 364 P C -0.504 176.565 177.300 -0.384 0.000 1.193 364 P CA 0.581 63.502 63.100 -0.298 0.000 0.765 364 P CB 0.581 32.138 31.700 -0.239 0.000 0.823 365 V N 0.000 119.832 119.914 -0.137 0.000 2.409 365 V HA 0.000 4.125 4.120 0.009 0.000 0.244 365 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 365 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556