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 2gsy_1_D DATA FIRST_RESID 8 DATA SEQUENCE TQQIVPFIRS LLMPTTGPAS IPDDTLEKHT LRSETSTYNL TVGDTGSGLI DATA SEQUENCE VFFPGFPGSI VGAHYTLQGN GNYKFDQMLL TAQNLPASYN YCRLVSRSLT DATA SEQUENCE VRSSTLPXXX XXLNGTINAV TFQGSLSELT DVSYNGLMSA TANINDKIGN DATA SEQUENCE VLVGEGVTVL SLPTSYDLGY VRLGDPIPAI GLDPKMVATC DSSDRPRVYT DATA SEQUENCE ITAADDYQFS SQYQPGGVTI TLFSANIDAI TSLSVGGELV FRTSVHGLVL DATA SEQUENCE GATIYLIGFD GTTVITRAVA ANNGLTTGTD NLMPFNLVIP TNEITQPITS DATA SEQUENCE IKLEIVTSKS GGQAGDQMSW SARGSLAVTI HGGNYPGALR PVTLVAYERV DATA SEQUENCE ATGSVVTVAG VSNFELIPNP ELAKNLVTEY GRFDPGAMNY TKLILSERDR DATA SEQUENCE LGIKTVWPTR EYTDFREYFM EVADLNSPLK IAG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.624 174.700 -0.127 0.000 1.109 8 T CA 0.000 62.013 62.100 -0.145 0.000 1.349 8 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 9 Q N 0.459 120.165 119.800 -0.157 0.000 2.285 9 Q HA 0.867 5.205 4.340 -0.002 0.000 0.269 9 Q C 0.651 176.580 176.000 -0.119 0.000 1.030 9 Q CA 0.686 56.420 55.803 -0.116 0.000 0.788 9 Q CB 0.733 29.414 28.738 -0.096 0.000 1.266 9 Q HN 2.520 nan 8.270 nan 0.000 0.438 10 Q N 0.468 120.206 119.800 -0.103 0.000 2.363 10 Q HA -0.278 4.060 4.340 -0.002 0.000 0.409 10 Q C 1.130 177.052 176.000 -0.129 0.000 1.118 10 Q CA 4.473 60.214 55.803 -0.103 0.000 0.966 10 Q CB -2.622 26.067 28.738 -0.082 0.000 1.795 10 Q HN 2.313 nan 8.270 nan 0.000 0.941 11 I N -6.416 114.082 120.570 -0.120 0.000 3.519 11 I HA 0.729 4.898 4.170 -0.002 0.000 0.314 11 I C -0.604 175.443 176.117 -0.117 0.000 1.273 11 I CA -0.589 60.632 61.300 -0.132 0.000 1.108 11 I CB 1.738 39.667 38.000 -0.119 0.000 1.212 11 I HN 0.654 nan 8.210 nan 0.000 0.420 12 V N 1.734 121.608 119.914 -0.066 0.000 2.419 12 V HA 0.291 4.409 4.120 -0.002 0.000 0.287 12 V C -1.866 174.262 176.094 0.057 0.000 1.017 12 V CA -1.096 61.185 62.300 -0.033 0.000 0.844 12 V CB 1.085 32.866 31.823 -0.070 0.000 1.011 12 V HN 0.537 nan 8.190 nan 0.000 0.429 13 P HA -0.257 nan 4.420 nan 0.000 0.219 13 P C 1.583 178.957 177.300 0.124 0.000 1.158 13 P CA 1.688 64.836 63.100 0.079 0.000 0.895 13 P CB 0.115 31.863 31.700 0.080 0.000 0.792 14 F N -0.352 119.615 119.950 0.028 0.000 2.102 14 F HA -0.164 4.361 4.527 -0.002 0.000 0.298 14 F C 2.045 177.885 175.800 0.068 0.000 1.105 14 F CA 1.292 59.310 58.000 0.030 0.000 1.239 14 F CB -0.726 38.267 39.000 -0.011 0.000 0.991 14 F HN -0.234 nan 8.300 nan 0.000 0.474 15 I N 0.650 121.226 120.570 0.010 0.000 2.226 15 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 15 I C 2.583 178.689 176.117 -0.018 0.000 1.100 15 I CA 1.422 62.714 61.300 -0.013 0.000 1.374 15 I CB -1.308 36.849 38.000 0.261 0.000 1.057 15 I HN 0.211 nan 8.210 nan 0.000 0.413 16 R N 0.274 120.839 120.500 0.107 0.000 2.083 16 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 16 R C 2.597 178.911 176.300 0.025 0.000 1.137 16 R CA 2.142 58.335 56.100 0.156 0.000 0.951 16 R CB -0.236 30.132 30.300 0.115 0.000 0.851 16 R HN 0.227 nan 8.270 nan 0.000 0.434 17 S N 0.073 115.730 115.700 -0.071 0.000 2.368 17 S HA -0.117 4.351 4.470 -0.002 0.000 0.224 17 S C 1.847 176.333 174.600 -0.189 0.000 1.029 17 S CA 1.135 59.271 58.200 -0.107 0.000 0.988 17 S CB -0.248 62.899 63.200 -0.089 0.000 0.838 17 S HN 0.355 nan 8.310 nan 0.000 0.462 18 L N 1.299 122.289 121.223 -0.388 0.000 2.027 18 L HA 0.136 4.475 4.340 -0.002 0.000 0.206 18 L C 1.965 178.759 176.870 -0.126 0.000 1.074 18 L CA 1.800 56.430 54.840 -0.350 0.000 0.745 18 L CB -0.447 41.279 42.059 -0.556 0.000 0.898 18 L HN 0.374 nan 8.230 nan 0.000 0.433 19 L N -1.523 119.647 121.223 -0.089 0.000 2.375 19 L HA 0.082 4.420 4.340 -0.002 0.000 0.215 19 L C 0.681 177.634 176.870 0.139 0.000 1.108 19 L CA 0.321 55.176 54.840 0.026 0.000 0.830 19 L CB 0.001 41.991 42.059 -0.115 0.000 0.959 19 L HN 0.239 nan 8.230 nan 0.000 0.457 20 M N -0.539 119.118 119.600 0.096 0.000 2.389 20 M HA 0.238 4.717 4.480 -0.002 0.000 0.206 20 M C -1.980 174.360 176.300 0.066 0.000 0.976 20 M CA -1.275 54.107 55.300 0.136 0.000 0.648 20 M CB 1.597 34.272 32.600 0.124 0.000 1.474 20 M HN -0.264 nan 8.290 nan 0.000 0.398 21 P HA -0.156 nan 4.420 nan 0.000 0.219 21 P C 1.360 178.660 177.300 0.000 0.000 1.146 21 P CA 1.467 64.559 63.100 -0.014 0.000 0.808 21 P CB -0.177 31.494 31.700 -0.049 0.000 0.779 22 T N -5.724 108.843 114.554 0.021 0.000 3.098 22 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 22 T C 1.697 176.412 174.700 0.024 0.000 1.145 22 T CA 1.383 63.496 62.100 0.022 0.000 1.092 22 T CB -1.424 67.464 68.868 0.033 0.000 0.908 22 T HN 0.016 nan 8.240 nan 0.000 0.526 23 T N 0.843 115.412 114.554 0.026 0.000 3.023 23 T HA 0.454 4.803 4.350 -0.002 0.000 0.266 23 T C 0.928 175.641 174.700 0.023 0.000 1.093 23 T CA 1.047 63.161 62.100 0.024 0.000 1.129 23 T CB -0.657 68.228 68.868 0.030 0.000 0.899 23 T HN 0.990 nan 8.240 nan 0.000 0.491 24 G N 1.343 110.156 108.800 0.021 0.000 2.408 24 G HA2 0.074 4.032 3.960 -0.002 0.000 0.682 24 G HA3 0.074 4.032 3.960 -0.002 0.000 0.682 24 G C -3.332 171.586 174.900 0.030 0.000 1.303 24 G CA -0.958 44.160 45.100 0.030 0.000 0.966 24 G HN 0.074 nan 8.290 nan 0.000 0.560 25 P HA 0.719 nan 4.420 nan 0.000 0.283 25 P C -0.457 176.904 177.300 0.101 0.000 1.271 25 P CA 0.188 63.329 63.100 0.067 0.000 0.841 25 P CB 1.981 33.734 31.700 0.088 0.000 1.122 26 A N 0.511 123.422 122.820 0.151 0.000 2.572 26 A HA 0.600 4.918 4.320 -0.002 0.000 0.295 26 A C -0.523 177.216 177.584 0.258 0.000 1.072 26 A CA -0.541 51.618 52.037 0.203 0.000 0.691 26 A CB 0.724 19.860 19.000 0.226 0.000 1.291 26 A HN 0.382 nan 8.150 nan 0.000 0.404 27 S N 0.801 116.638 115.700 0.229 0.000 2.549 27 S HA 0.361 4.829 4.470 -0.002 0.000 0.279 27 S C 0.296 174.879 174.600 -0.029 0.000 1.321 27 S CA -0.157 58.149 58.200 0.176 0.000 1.054 27 S CB 0.069 63.438 63.200 0.281 0.000 0.899 27 S HN 0.463 nan 8.310 nan 0.000 0.497 28 I N 4.934 125.373 120.570 -0.218 0.000 2.598 28 I HA 0.108 4.277 4.170 -0.002 0.000 0.284 28 I C -1.565 174.217 176.117 -0.558 0.000 1.140 28 I CA -1.420 59.456 61.300 -0.708 0.000 1.420 28 I CB 0.395 38.083 38.000 -0.520 0.000 1.387 28 I HN 0.426 nan 8.210 nan 0.000 0.553 29 P HA 0.110 nan 4.420 nan 0.000 0.214 29 P C -1.056 176.080 177.300 -0.272 0.000 1.807 29 P CA -0.266 62.621 63.100 -0.354 0.000 0.921 29 P CB -0.402 31.112 31.700 -0.310 0.000 1.835 30 D N -1.016 119.238 120.400 -0.244 0.000 2.541 30 D HA 0.122 4.761 4.640 -0.002 0.000 0.276 30 D C 0.445 176.726 176.300 -0.032 0.000 1.190 30 D CA -0.370 53.555 54.000 -0.124 0.000 1.095 30 D CB -0.005 40.733 40.800 -0.102 0.000 1.173 30 D HN -0.176 nan 8.370 nan 0.000 0.604 31 D N -1.338 119.063 120.400 0.002 0.000 2.349 31 D HA 0.040 4.679 4.640 -0.002 0.000 0.214 31 D C -0.009 176.319 176.300 0.046 0.000 1.063 31 D CA 0.322 54.335 54.000 0.022 0.000 0.847 31 D CB 0.079 40.891 40.800 0.020 0.000 0.933 31 D HN 0.274 nan 8.370 nan 0.000 0.513 32 T N 2.123 116.714 114.554 0.063 0.000 4.104 32 T HA 0.179 4.527 4.350 -0.002 0.000 0.285 32 T C 0.894 175.697 174.700 0.172 0.000 1.346 32 T CA -0.094 62.078 62.100 0.119 0.000 1.158 32 T CB -0.330 68.619 68.868 0.134 0.000 1.290 32 T HN 0.033 nan 8.240 nan 0.000 0.975 33 L N 3.416 124.730 121.223 0.153 0.000 2.404 33 L HA 0.256 4.594 4.340 -0.002 0.000 0.277 33 L C 0.769 177.848 176.870 0.348 0.000 1.184 33 L CA 0.047 55.028 54.840 0.236 0.000 1.013 33 L CB -0.079 42.033 42.059 0.089 0.000 1.318 33 L HN 0.379 nan 8.230 nan 0.000 0.435 34 E N 2.949 123.342 120.200 0.321 0.000 2.207 34 E HA 0.315 4.664 4.350 -0.002 0.000 0.270 34 E C -0.608 176.012 176.600 0.032 0.000 0.927 34 E CA -0.955 55.503 56.400 0.096 0.000 0.799 34 E CB 2.439 31.975 29.700 -0.273 0.000 1.172 34 E HN 0.318 nan 8.360 nan 0.000 0.404 35 K N 3.470 123.640 120.400 -0.384 0.000 2.412 35 K HA 0.048 4.366 4.320 -0.002 0.000 0.284 35 K C 0.231 176.747 176.600 -0.139 0.000 1.046 35 K CA 0.316 56.318 56.287 -0.475 0.000 0.999 35 K CB 0.138 32.309 32.500 -0.549 0.000 0.941 35 K HN 0.524 nan 8.250 nan 0.000 0.474 36 H N -0.222 118.785 119.070 -0.105 0.000 2.959 36 H HA 0.485 5.040 4.556 -0.002 0.000 0.296 36 H C -1.072 174.288 175.328 0.053 0.000 1.421 36 H CA -0.800 55.260 56.048 0.019 0.000 1.206 36 H CB 1.933 31.799 29.762 0.173 0.000 1.891 36 H HN 0.402 nan 8.280 nan 0.000 0.573 37 T N 0.585 115.255 114.554 0.192 0.000 2.906 37 T HA 0.543 4.891 4.350 -0.002 0.000 0.295 37 T C -0.902 173.938 174.700 0.233 0.000 1.061 37 T CA -0.738 61.436 62.100 0.124 0.000 1.000 37 T CB 1.118 70.064 68.868 0.130 0.000 1.103 37 T HN 0.413 nan 8.240 nan 0.000 0.486 38 L N 3.474 124.803 121.223 0.176 0.000 2.307 38 L HA 0.743 5.082 4.340 -0.002 0.000 0.284 38 L C 0.019 176.970 176.870 0.135 0.000 1.023 38 L CA -0.750 54.203 54.840 0.188 0.000 0.810 38 L CB 1.610 43.776 42.059 0.178 0.000 1.231 38 L HN 0.508 nan 8.230 nan 0.000 0.423 39 R N 0.889 121.474 120.500 0.142 0.000 2.771 39 R HA 0.603 4.941 4.340 -0.002 0.000 0.274 39 R C -1.298 175.116 176.300 0.189 0.000 0.987 39 R CA -0.472 55.711 56.100 0.139 0.000 0.908 39 R CB 2.500 32.850 30.300 0.084 0.000 1.213 39 R HN 0.520 nan 8.270 nan 0.000 0.468 40 S N 1.170 116.964 115.700 0.158 0.000 2.501 40 S HA 0.500 4.969 4.470 -0.002 0.000 0.301 40 S C -1.116 173.598 174.600 0.189 0.000 1.096 40 S CA -0.848 57.442 58.200 0.151 0.000 1.063 40 S CB 1.479 64.732 63.200 0.088 0.000 1.042 40 S HN 0.316 nan 8.310 nan 0.000 0.494 41 E N 2.333 122.676 120.200 0.238 0.000 2.224 41 E HA 0.339 4.687 4.350 -0.002 0.000 0.265 41 E C -0.402 176.295 176.600 0.163 0.000 0.878 41 E CA -0.495 56.037 56.400 0.219 0.000 0.759 41 E CB 2.029 31.914 29.700 0.308 0.000 1.164 41 E HN 0.725 nan 8.360 nan 0.000 0.414 42 T N -0.566 114.053 114.554 0.110 0.000 2.882 42 T HA 0.505 4.854 4.350 -0.002 0.000 0.287 42 T C 0.312 175.065 174.700 0.089 0.000 1.014 42 T CA -0.612 61.534 62.100 0.077 0.000 1.049 42 T CB 0.966 69.859 68.868 0.040 0.000 1.001 42 T HN 0.116 nan 8.240 nan 0.000 0.525 43 S N 1.323 117.075 115.700 0.087 0.000 2.561 43 S HA 0.671 5.139 4.470 -0.002 0.000 0.303 43 S C -0.323 174.300 174.600 0.039 0.000 1.110 43 S CA -0.921 57.350 58.200 0.118 0.000 1.034 43 S CB 1.411 64.762 63.200 0.252 0.000 1.010 43 S HN 1.070 nan 8.310 nan 0.000 0.482 44 T N 1.158 115.610 114.554 -0.170 0.000 2.881 44 T HA 0.717 5.066 4.350 -0.002 0.000 0.291 44 T C -1.319 173.072 174.700 -0.514 0.000 0.990 44 T CA -0.522 61.460 62.100 -0.197 0.000 0.976 44 T CB 0.431 69.209 68.868 -0.150 0.000 0.970 44 T HN 0.421 nan 8.240 nan 0.000 0.438 45 Y N 1.446 121.751 120.300 0.008 0.000 2.492 45 Y HA 0.553 5.102 4.550 -0.002 0.000 0.346 45 Y C -0.182 175.694 175.900 -0.041 0.000 0.997 45 Y CA -1.230 56.860 58.100 -0.016 0.000 1.025 45 Y CB 2.338 40.784 38.460 -0.024 0.000 1.263 45 Y HN 0.571 nan 8.280 nan 0.000 0.454 46 N N 3.937 122.692 118.700 0.092 0.000 2.621 46 N HA 0.382 5.120 4.740 -0.002 0.000 0.237 46 N C -1.304 174.211 175.510 0.009 0.000 0.997 46 N CA -0.297 52.767 53.050 0.025 0.000 0.918 46 N CB 0.936 39.424 38.487 0.003 0.000 1.122 46 N HN 0.548 nan 8.380 nan 0.000 0.510 47 L N 0.955 122.140 121.223 -0.062 0.000 2.350 47 L HA 0.426 4.764 4.340 -0.002 0.000 0.275 47 L C 0.719 177.548 176.870 -0.068 0.000 1.099 47 L CA -0.390 54.378 54.840 -0.120 0.000 0.808 47 L CB 0.791 42.590 42.059 -0.435 0.000 1.149 47 L HN 0.172 nan 8.230 nan 0.000 0.442 48 T N 1.828 116.394 114.554 0.020 0.000 2.799 48 T HA 0.339 4.687 4.350 -0.002 0.000 0.286 48 T C 0.084 174.851 174.700 0.111 0.000 0.973 48 T CA -0.485 61.640 62.100 0.042 0.000 1.035 48 T CB 1.669 70.564 68.868 0.044 0.000 0.932 48 T HN 0.205 nan 8.240 nan 0.000 0.469 49 V N 3.475 123.437 119.914 0.081 0.000 2.555 49 V HA 0.459 4.577 4.120 -0.002 0.000 0.286 49 V C 1.218 177.392 176.094 0.132 0.000 1.044 49 V CA -0.261 62.133 62.300 0.156 0.000 1.026 49 V CB 1.016 32.904 31.823 0.108 0.000 0.981 49 V HN 1.046 nan 8.190 nan 0.000 0.480 50 G N 2.366 111.258 108.800 0.155 0.000 2.535 50 G HA2 0.172 4.131 3.960 -0.002 0.000 0.282 50 G HA3 0.172 4.131 3.960 -0.002 0.000 0.282 50 G C 0.542 175.478 174.900 0.060 0.000 1.350 50 G CA -0.233 44.919 45.100 0.086 0.000 1.039 50 G HN 0.673 nan 8.290 nan 0.000 0.509 51 D N -0.509 119.909 120.400 0.030 0.000 2.158 51 D HA -0.150 4.488 4.640 -0.002 0.000 0.197 51 D C 2.799 179.103 176.300 0.007 0.000 0.995 51 D CA 2.103 56.111 54.000 0.014 0.000 0.846 51 D CB -0.264 40.536 40.800 0.001 0.000 0.941 51 D HN 0.449 nan 8.370 nan 0.000 0.456 52 T N -3.583 110.971 114.554 -0.001 0.000 3.088 52 T HA 0.222 4.571 4.350 -0.002 0.000 0.259 52 T C 1.666 176.364 174.700 -0.003 0.000 1.122 52 T CA 0.852 62.940 62.100 -0.021 0.000 1.095 52 T CB 0.150 68.983 68.868 -0.058 0.000 0.930 52 T HN 0.218 nan 8.240 nan 0.000 0.508 53 G N 0.220 109.048 108.800 0.046 0.000 2.160 53 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.251 53 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.251 53 G C 0.043 175.027 174.900 0.141 0.000 1.008 53 G CA 0.288 45.445 45.100 0.096 0.000 0.724 53 G HN 1.001 nan 8.290 nan 0.000 0.514 54 S N -1.327 114.410 115.700 0.061 0.000 2.546 54 S HA 0.930 5.398 4.470 -0.002 0.000 0.274 54 S C 0.101 174.486 174.600 -0.358 0.000 1.121 54 S CA 0.718 58.824 58.200 -0.157 0.000 0.887 54 S CB 1.847 64.951 63.200 -0.159 0.000 1.094 54 S HN 1.935 nan 8.310 nan 0.000 0.474 55 G N 1.107 109.369 108.800 -0.896 0.000 2.488 55 G HA2 0.561 4.520 3.960 -0.002 0.000 0.301 55 G HA3 0.561 4.520 3.960 -0.002 0.000 0.301 55 G C -2.477 172.165 174.900 -0.430 0.000 1.339 55 G CA -0.524 44.215 45.100 -0.601 0.000 0.803 55 G HN 1.003 nan 8.290 nan 0.000 0.482 56 L N -0.131 121.125 121.223 0.054 0.000 2.464 56 L HA 0.781 5.119 4.340 -0.002 0.000 0.266 56 L C -1.216 175.766 176.870 0.186 0.000 0.965 56 L CA -0.652 54.251 54.840 0.105 0.000 0.833 56 L CB 1.793 43.847 42.059 -0.008 0.000 1.296 56 L HN 0.519 nan 8.230 nan 0.000 0.405 57 I N 5.354 125.967 120.570 0.072 0.000 2.339 57 I HA 0.444 4.612 4.170 -0.002 0.000 0.290 57 I C -0.655 175.222 176.117 -0.399 0.000 0.994 57 I CA -0.909 60.285 61.300 -0.178 0.000 1.191 57 I CB 1.850 39.635 38.000 -0.359 0.000 1.343 57 I HN 0.254 nan 8.210 nan 0.000 0.458 58 V N 7.297 126.931 119.914 -0.466 0.000 2.350 58 V HA 0.361 4.479 4.120 -0.002 0.000 0.276 58 V C -0.270 175.342 176.094 -0.803 0.000 1.028 58 V CA -0.323 61.642 62.300 -0.559 0.000 0.860 58 V CB 0.806 32.322 31.823 -0.512 0.000 0.990 58 V HN 0.403 nan 8.190 nan 0.000 0.453 59 F N 4.098 123.774 119.950 -0.457 0.000 2.458 59 F HA 0.582 5.108 4.527 -0.002 0.000 0.330 59 F C -0.010 175.469 175.800 -0.536 0.000 1.082 59 F CA -0.624 57.127 58.000 -0.416 0.000 0.995 59 F CB 1.746 40.655 39.000 -0.152 0.000 1.170 59 F HN 0.366 nan 8.300 nan 0.000 0.478 60 F N 3.611 123.734 119.950 0.289 0.000 2.334 60 F HA 0.280 4.805 4.527 -0.002 0.000 0.343 60 F C -1.637 174.308 175.800 0.242 0.000 1.136 60 F CA -1.812 56.329 58.000 0.235 0.000 1.237 60 F CB 0.248 39.380 39.000 0.220 0.000 1.525 60 F HN 0.268 nan 8.300 nan 0.000 0.528 61 P HA -0.133 nan 4.420 nan 0.000 0.219 61 P C 1.392 178.797 177.300 0.175 0.000 1.146 61 P CA 1.250 64.443 63.100 0.155 0.000 0.808 61 P CB 0.316 32.061 31.700 0.075 0.000 0.779 62 G N -1.693 107.243 108.800 0.226 0.000 3.337 62 G HA2 0.046 4.005 3.960 -0.002 0.000 0.246 62 G HA3 0.046 4.005 3.960 -0.002 0.000 0.246 62 G C -0.160 174.895 174.900 0.257 0.000 1.131 62 G CA -0.390 44.822 45.100 0.186 0.000 0.773 62 G HN 0.153 nan 8.290 nan 0.000 0.544 63 F N 3.168 123.252 119.950 0.223 0.000 2.571 63 F HA 0.286 4.812 4.527 -0.003 0.000 0.384 63 F C -1.598 174.352 175.800 0.250 0.000 1.058 63 F CA -2.453 55.680 58.000 0.222 0.000 1.200 63 F CB 1.110 40.245 39.000 0.224 0.000 1.077 63 F HN -0.054 nan 8.300 nan 0.000 0.558 64 P HA 0.319 nan 4.420 nan 0.000 0.238 64 P C -0.052 177.180 177.300 -0.113 0.000 1.794 64 P CA 0.357 63.405 63.100 -0.087 0.000 1.088 64 P CB 0.233 31.802 31.700 -0.219 0.000 1.923 65 G N 0.426 109.418 108.800 0.321 0.000 2.368 65 G HA2 0.001 3.960 3.960 -0.002 0.000 0.269 65 G HA3 0.001 3.960 3.960 -0.002 0.000 0.269 65 G C 0.222 175.380 174.900 0.431 0.000 1.291 65 G CA -0.349 44.904 45.100 0.255 0.000 0.903 65 G HN -0.040 nan 8.290 nan 0.000 0.483 66 S N -0.426 115.455 115.700 0.302 0.000 2.593 66 S HA 0.293 4.762 4.470 -0.002 0.000 0.217 66 S C 0.934 175.624 174.600 0.150 0.000 0.966 66 S CA 0.066 58.383 58.200 0.195 0.000 0.914 66 S CB -0.254 63.010 63.200 0.107 0.000 0.776 66 S HN 0.349 nan 8.310 nan 0.000 0.523 67 I N 1.327 121.878 120.570 -0.031 0.000 2.337 67 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 67 I C 0.834 176.928 176.117 -0.038 0.000 1.046 67 I CA -0.126 61.005 61.300 -0.282 0.000 1.324 67 I CB 1.441 38.903 38.000 -0.897 0.000 1.409 67 I HN -0.059 nan 8.210 nan 0.000 0.494 68 V N 5.326 125.341 119.914 0.168 0.000 2.922 68 V HA 0.436 4.555 4.120 -0.002 0.000 0.242 68 V C 0.943 177.275 176.094 0.397 0.000 1.094 68 V CA 1.058 63.547 62.300 0.315 0.000 1.106 68 V CB 0.420 32.429 31.823 0.311 0.000 0.799 68 V HN 0.961 nan 8.190 nan 0.000 0.474 69 G N -1.118 107.831 108.800 0.247 0.000 2.348 69 G HA2 0.661 4.620 3.960 -0.002 0.000 0.296 69 G HA3 0.661 4.620 3.960 -0.002 0.000 0.296 69 G C -1.838 173.032 174.900 -0.049 0.000 1.258 69 G CA 0.156 45.245 45.100 -0.018 0.000 0.868 69 G HN 0.655 nan 8.290 nan 0.000 0.488 70 A N -0.624 122.065 122.820 -0.219 0.000 2.549 70 A HA 0.791 5.110 4.320 -0.002 0.000 0.297 70 A C -1.288 176.124 177.584 -0.287 0.000 1.061 70 A CA -0.443 51.496 52.037 -0.164 0.000 0.690 70 A CB 1.551 20.564 19.000 0.021 0.000 1.287 70 A HN 1.202 nan 8.150 nan 0.000 0.402 71 H N 1.211 119.982 119.070 -0.498 0.000 2.466 71 H HA 0.645 5.199 4.556 -0.002 0.000 0.338 71 H C -1.806 173.224 175.328 -0.497 0.000 1.091 71 H CA -0.286 55.529 56.048 -0.389 0.000 1.207 71 H CB 0.908 30.491 29.762 -0.298 0.000 1.466 71 H HN 0.612 nan 8.280 nan 0.000 0.493 72 Y N 2.126 122.209 120.300 -0.361 0.000 2.425 72 Y HA 0.171 4.720 4.550 -0.003 0.000 0.344 72 Y C 0.455 176.185 175.900 -0.282 0.000 0.969 72 Y CA -0.824 57.145 58.100 -0.218 0.000 1.052 72 Y CB 2.139 40.665 38.460 0.109 0.000 1.215 72 Y HN 0.581 nan 8.280 nan 0.000 0.451 73 T N 0.560 115.066 114.554 -0.079 0.000 2.922 73 T HA 0.571 4.920 4.350 -0.002 0.000 0.285 73 T C -0.759 173.982 174.700 0.069 0.000 1.005 73 T CA -0.756 61.340 62.100 -0.006 0.000 1.061 73 T CB 1.397 70.255 68.868 -0.016 0.000 1.007 73 T HN 0.460 nan 8.240 nan 0.000 0.502 74 L N 1.876 123.065 121.223 -0.058 0.000 2.334 74 L HA 0.445 4.784 4.340 -0.002 0.000 0.277 74 L C -0.053 176.717 176.870 -0.166 0.000 1.075 74 L CA -0.027 54.655 54.840 -0.263 0.000 0.804 74 L CB 1.137 42.979 42.059 -0.362 0.000 1.174 74 L HN 0.760 nan 8.230 nan 0.000 0.438 75 Q N 2.368 122.056 119.800 -0.187 0.000 2.297 75 Q HA 0.356 4.695 4.340 -0.002 0.000 0.269 75 Q C 0.923 176.856 176.000 -0.112 0.000 1.051 75 Q CA -0.176 55.561 55.803 -0.110 0.000 0.869 75 Q CB 1.454 30.146 28.738 -0.077 0.000 1.346 75 Q HN 0.899 nan 8.270 nan 0.000 0.457 76 G N 1.659 110.414 108.800 -0.075 0.000 2.556 76 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.220 76 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.220 76 G C 0.884 175.738 174.900 -0.076 0.000 1.156 76 G CA 1.435 46.495 45.100 -0.066 0.000 0.766 76 G HN 0.846 nan 8.290 nan 0.000 0.583 77 N N 0.811 119.465 118.700 -0.077 0.000 2.515 77 N HA 0.133 4.871 4.740 -0.002 0.000 0.191 77 N C 1.554 177.002 175.510 -0.103 0.000 1.182 77 N CA 1.016 54.019 53.050 -0.078 0.000 0.879 77 N CB 0.057 38.505 38.487 -0.064 0.000 0.984 77 N HN 0.587 nan 8.380 nan 0.000 0.453 78 G N 0.418 109.134 108.800 -0.140 0.000 2.176 78 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.253 78 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.253 78 G C -0.214 174.534 174.900 -0.255 0.000 0.979 78 G CA -0.193 44.794 45.100 -0.189 0.000 0.641 78 G HN 0.430 nan 8.290 nan 0.000 0.530 79 N N -0.141 118.432 118.700 -0.212 0.000 2.515 79 N HA 0.554 5.292 4.740 -0.002 0.000 0.279 79 N C -0.082 175.272 175.510 -0.261 0.000 1.164 79 N CA -0.257 52.673 53.050 -0.199 0.000 0.982 79 N CB 0.447 38.873 38.487 -0.102 0.000 1.170 79 N HN 0.232 nan 8.380 nan 0.000 0.474 80 Y N 0.288 120.520 120.300 -0.112 0.000 2.301 80 Y HA 0.239 4.788 4.550 -0.003 0.000 0.328 80 Y C 1.009 176.942 175.900 0.054 0.000 1.242 80 Y CA 0.099 58.182 58.100 -0.028 0.000 1.323 80 Y CB 1.021 39.438 38.460 -0.071 0.000 1.266 80 Y HN 0.194 nan 8.280 nan 0.000 0.527 81 K N 3.290 123.878 120.400 0.313 0.000 2.471 81 K HA 0.254 4.572 4.320 -0.002 0.000 0.252 81 K C -1.437 175.369 176.600 0.343 0.000 0.938 81 K CA -0.802 55.647 56.287 0.269 0.000 0.796 81 K CB 0.903 33.475 32.500 0.121 0.000 1.161 81 K HN 0.559 nan 8.250 nan 0.000 0.425 82 F N 3.821 123.916 119.950 0.241 0.000 2.607 82 F HA -0.029 4.497 4.527 -0.002 0.000 0.374 82 F C 0.884 176.618 175.800 -0.109 0.000 1.104 82 F CA 0.688 58.681 58.000 -0.010 0.000 1.296 82 F CB 0.804 39.823 39.000 0.032 0.000 1.085 82 F HN 0.819 nan 8.300 nan 0.000 0.584 83 D N 2.304 122.107 120.400 -0.996 0.000 2.805 83 D HA 0.108 4.746 4.640 -0.002 0.000 0.271 83 D C -0.623 174.993 176.300 -1.141 0.000 1.166 83 D CA 0.916 54.453 54.000 -0.771 0.000 1.004 83 D CB 0.221 40.758 40.800 -0.437 0.000 1.136 83 D HN 0.676 nan 8.370 nan 0.000 0.444 84 Q N -0.869 118.162 119.800 -1.282 0.000 2.578 84 Q HA 0.322 4.660 4.340 -0.002 0.000 0.284 84 Q C -1.095 174.642 176.000 -0.438 0.000 0.960 84 Q CA -1.036 54.280 55.803 -0.812 0.000 0.809 84 Q CB 1.104 29.642 28.738 -0.334 0.000 1.462 84 Q HN -0.048 nan 8.270 nan 0.000 0.392 85 M N 1.817 121.408 119.600 -0.015 0.000 2.243 85 M HA 0.354 4.832 4.480 -0.002 0.000 0.341 85 M C -0.523 175.648 176.300 -0.215 0.000 1.130 85 M CA -0.010 55.303 55.300 0.022 0.000 1.162 85 M CB 0.004 32.670 32.600 0.110 0.000 1.497 85 M HN 0.615 nan 8.290 nan 0.000 0.456 86 L N 4.720 125.794 121.223 -0.249 0.000 2.272 86 L HA 0.550 4.889 4.340 -0.002 0.000 0.289 86 L C -0.442 176.421 176.870 -0.012 0.000 1.032 86 L CA -0.371 54.191 54.840 -0.464 0.000 0.810 86 L CB 0.649 42.476 42.059 -0.387 0.000 1.205 86 L HN 0.563 nan 8.230 nan 0.000 0.422 87 L N 1.293 122.656 121.223 0.234 0.000 2.279 87 L HA 0.570 4.908 4.340 -0.002 0.000 0.262 87 L C 0.525 177.601 176.870 0.342 0.000 1.019 87 L CA -0.798 54.208 54.840 0.278 0.000 0.823 87 L CB 1.923 44.118 42.059 0.227 0.000 1.358 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 T N 0.265 114.967 114.554 0.246 0.000 2.903 88 T HA 0.091 4.439 4.350 -0.002 0.000 0.314 88 T C 1.139 175.931 174.700 0.154 0.000 1.078 88 T CA 0.515 62.743 62.100 0.214 0.000 1.114 88 T CB 1.401 70.392 68.868 0.206 0.000 0.987 88 T HN 0.728 nan 8.240 nan 0.000 0.548 89 A N 2.643 125.530 122.820 0.112 0.000 1.908 89 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 89 A C 1.028 178.650 177.584 0.062 0.000 1.181 89 A CA 1.454 53.525 52.037 0.055 0.000 0.627 89 A CB -0.366 18.659 19.000 0.041 0.000 0.818 89 A HN 0.850 nan 8.150 nan 0.000 0.445 90 Q N -1.520 118.328 119.800 0.080 0.000 2.433 90 Q HA 0.490 4.829 4.340 -0.002 0.000 0.279 90 Q C -1.218 174.828 176.000 0.076 0.000 1.105 90 Q CA -0.979 54.867 55.803 0.072 0.000 0.815 90 Q CB 0.782 29.561 28.738 0.069 0.000 1.403 90 Q HN 0.136 nan 8.270 nan 0.000 0.435 91 N N 1.623 120.362 118.700 0.065 0.000 2.415 91 N HA 0.129 4.868 4.740 -0.002 0.000 0.250 91 N C 0.490 176.037 175.510 0.061 0.000 1.127 91 N CA -0.006 53.080 53.050 0.060 0.000 0.945 91 N CB 0.307 38.824 38.487 0.049 0.000 1.196 91 N HN 0.765 nan 8.380 nan 0.000 0.499 92 L N 4.459 125.714 121.223 0.053 0.000 2.043 92 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 92 L C -0.665 176.273 176.870 0.112 0.000 1.075 92 L CA 1.272 56.164 54.840 0.087 0.000 0.752 92 L CB -1.071 40.931 42.059 -0.095 0.000 0.891 92 L HN 0.519 nan 8.230 nan 0.000 0.432 93 P HA -0.128 nan 4.420 nan 0.000 0.228 93 P C 1.088 178.390 177.300 0.002 0.000 1.151 93 P CA 1.264 64.378 63.100 0.023 0.000 0.770 93 P CB -0.018 31.687 31.700 0.010 0.000 0.786 94 A N -1.288 121.535 122.820 0.005 0.000 2.119 94 A HA 0.007 4.325 4.320 -0.002 0.000 0.216 94 A C 2.007 179.546 177.584 -0.076 0.000 1.152 94 A CA 1.529 53.551 52.037 -0.024 0.000 0.708 94 A CB -0.549 18.445 19.000 -0.011 0.000 0.805 94 A HN 0.140 nan 8.150 nan 0.000 0.460 95 S N -2.770 112.860 115.700 -0.118 0.000 2.631 95 S HA 0.338 4.806 4.470 -0.002 0.000 0.246 95 S C -0.415 173.830 174.600 -0.593 0.000 1.068 95 S CA -0.240 57.739 58.200 -0.369 0.000 0.995 95 S CB 0.147 63.057 63.200 -0.484 0.000 0.944 95 S HN 0.497 nan 8.310 nan 0.000 0.529 96 Y N 1.047 121.334 120.300 -0.022 0.000 2.536 96 Y HA 0.523 5.071 4.550 -0.002 0.000 0.347 96 Y C 0.714 176.586 175.900 -0.047 0.000 1.000 96 Y CA -1.075 57.018 58.100 -0.010 0.000 1.051 96 Y CB 1.047 39.505 38.460 -0.003 0.000 1.259 96 Y HN -0.147 nan 8.280 nan 0.000 0.468 97 N N -0.022 118.747 118.700 0.115 0.000 2.407 97 N HA 0.085 4.824 4.740 -0.002 0.000 0.182 97 N C -1.155 174.154 175.510 -0.335 0.000 1.079 97 N CA 0.522 53.497 53.050 -0.125 0.000 0.882 97 N CB 0.448 38.856 38.487 -0.132 0.000 1.106 97 N HN 0.532 nan 8.380 nan 0.000 0.461 98 Y N -1.028 119.349 120.300 0.128 0.000 2.545 98 Y HA 0.548 5.096 4.550 -0.002 0.000 0.348 98 Y C -0.160 175.868 175.900 0.214 0.000 1.002 98 Y CA -1.156 57.039 58.100 0.159 0.000 1.039 98 Y CB 2.210 40.774 38.460 0.174 0.000 1.271 98 Y HN -0.109 nan 8.280 nan 0.000 0.467 99 C N 2.421 121.932 119.300 0.351 0.000 3.284 99 C HA 0.846 5.305 4.460 -0.002 0.000 0.338 99 C C -1.802 173.166 174.990 -0.037 0.000 1.237 99 C CA -0.718 58.382 59.018 0.136 0.000 1.276 99 C CB 1.816 29.547 27.740 -0.016 0.000 1.601 99 C HN 1.031 nan 8.230 nan 0.000 0.494 100 R N 2.669 123.129 120.500 -0.068 0.000 2.548 100 R HA 0.661 5.000 4.340 -0.002 0.000 0.280 100 R C -1.745 174.608 176.300 0.089 0.000 1.061 100 R CA -0.648 55.375 56.100 -0.129 0.000 0.915 100 R CB 1.682 31.650 30.300 -0.553 0.000 1.210 100 R HN 0.817 nan 8.270 nan 0.000 0.442 101 L N 4.702 125.998 121.223 0.122 0.000 2.319 101 L HA 0.228 4.566 4.340 -0.002 0.000 0.280 101 L C 0.149 177.040 176.870 0.034 0.000 1.099 101 L CA 0.389 55.256 54.840 0.046 0.000 0.828 101 L CB 1.608 43.707 42.059 0.066 0.000 1.150 101 L HN 0.635 nan 8.230 nan 0.000 0.442 102 V N 2.555 122.447 119.914 -0.036 0.000 2.492 102 V HA 0.255 4.374 4.120 -0.002 0.000 0.241 102 V C 0.567 176.720 176.094 0.098 0.000 1.041 102 V CA 1.136 63.499 62.300 0.107 0.000 1.057 102 V CB 0.036 31.916 31.823 0.094 0.000 0.711 102 V HN 0.942 nan 8.190 nan 0.000 0.468 103 S N -0.305 115.359 115.700 -0.060 0.000 2.597 103 S HA 0.718 5.186 4.470 -0.002 0.000 0.274 103 S C -0.943 173.576 174.600 -0.135 0.000 1.132 103 S CA -0.915 57.240 58.200 -0.075 0.000 0.835 103 S CB 2.625 65.764 63.200 -0.101 0.000 1.092 103 S HN 0.486 nan 8.310 nan 0.000 0.457 104 R N 0.442 120.880 120.500 -0.103 0.000 2.579 104 R HA 0.667 5.005 4.340 -0.002 0.000 0.260 104 R C -1.691 174.538 176.300 -0.117 0.000 1.103 104 R CA 0.001 56.033 56.100 -0.115 0.000 0.942 104 R CB 1.696 31.935 30.300 -0.101 0.000 1.251 104 R HN 1.306 nan 8.270 nan 0.000 0.450 105 S N 3.991 119.610 115.700 -0.135 0.000 2.549 105 S HA 0.780 5.249 4.470 -0.002 0.000 0.280 105 S C -1.168 173.305 174.600 -0.211 0.000 1.109 105 S CA -0.798 57.285 58.200 -0.195 0.000 0.905 105 S CB 1.758 64.828 63.200 -0.217 0.000 1.081 105 S HN 0.433 nan 8.310 nan 0.000 0.477 106 L N 1.299 122.347 121.223 -0.291 0.000 2.409 106 L HA 0.701 5.039 4.340 -0.002 0.000 0.262 106 L C -0.366 176.370 176.870 -0.223 0.000 0.992 106 L CA -0.459 54.209 54.840 -0.288 0.000 0.817 106 L CB 2.767 44.478 42.059 -0.579 0.000 1.350 106 L HN 0.776 nan 8.230 nan 0.000 0.411 107 T N 1.295 115.784 114.554 -0.110 0.000 2.856 107 T HA 0.692 5.041 4.350 -0.002 0.000 0.283 107 T C -0.972 173.744 174.700 0.026 0.000 1.008 107 T CA -0.420 61.651 62.100 -0.047 0.000 0.997 107 T CB 1.870 70.720 68.868 -0.031 0.000 0.992 107 T HN 0.224 nan 8.240 nan 0.000 0.454 108 V N 5.201 125.145 119.914 0.051 0.000 2.447 108 V HA 0.642 4.761 4.120 -0.002 0.000 0.292 108 V C -0.259 175.860 176.094 0.041 0.000 1.021 108 V CA -0.882 61.463 62.300 0.075 0.000 0.850 108 V CB 1.208 33.120 31.823 0.148 0.000 1.005 108 V HN 0.903 nan 8.190 nan 0.000 0.426 109 R N 2.270 122.775 120.500 0.009 0.000 2.680 109 R HA 0.722 5.060 4.340 -0.002 0.000 0.269 109 R C -0.521 175.759 176.300 -0.034 0.000 1.026 109 R CA -0.571 55.528 56.100 -0.001 0.000 0.889 109 R CB 1.907 32.215 30.300 0.014 0.000 1.241 109 R HN 0.586 nan 8.270 nan 0.000 0.463 110 S N 0.337 116.014 115.700 -0.038 0.000 2.580 110 S HA 0.188 4.656 4.470 -0.002 0.000 0.274 110 S C 0.581 175.165 174.600 -0.027 0.000 1.329 110 S CA 0.074 58.244 58.200 -0.051 0.000 1.036 110 S CB 1.359 64.531 63.200 -0.046 0.000 0.919 110 S HN 0.844 nan 8.310 nan 0.000 0.515 111 S N 0.611 116.293 115.700 -0.029 0.000 2.631 111 S HA 0.280 4.749 4.470 -0.002 0.000 0.246 111 S C 0.164 174.756 174.600 -0.013 0.000 1.068 111 S CA -0.165 58.025 58.200 -0.017 0.000 0.995 111 S CB -0.048 63.142 63.200 -0.017 0.000 0.944 111 S HN 0.808 nan 8.310 nan 0.000 0.529 112 T N 3.368 117.911 114.554 -0.017 0.000 2.900 112 T HA 0.705 5.054 4.350 -0.002 0.000 0.295 112 T C -1.088 173.606 174.700 -0.010 0.000 1.044 112 T CA -0.891 61.203 62.100 -0.012 0.000 0.995 112 T CB 1.855 70.716 68.868 -0.011 0.000 1.072 112 T HN 0.342 nan 8.240 nan 0.000 0.473 113 L N 0.321 121.541 121.223 -0.005 0.000 2.309 113 L HA 0.854 5.193 4.340 -0.002 0.000 0.282 113 L C -2.500 174.369 176.870 -0.001 0.000 1.036 113 L CA -1.798 53.040 54.840 -0.002 0.000 0.806 113 L CB -0.942 41.117 42.059 0.000 0.000 1.220 113 L HN 0.315 nan 8.230 nan 0.000 0.429 121 N N 1.075 119.786 118.700 0.019 0.000 2.703 121 N HA 0.559 5.298 4.740 -0.002 0.000 0.283 121 N C -0.036 175.492 175.510 0.029 0.000 1.851 121 N CA 0.892 53.953 53.050 0.018 0.000 0.826 121 N CB 1.200 39.692 38.487 0.009 0.000 1.239 121 N HN 0.554 nan 8.380 nan 0.000 0.495 122 G N 0.088 108.908 108.800 0.033 0.000 2.660 122 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.247 122 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.247 122 G C -0.661 174.281 174.900 0.070 0.000 1.328 122 G CA -0.316 44.809 45.100 0.042 0.000 0.884 122 G HN 0.698 nan 8.290 nan 0.000 0.531 123 T N -2.321 112.291 114.554 0.096 0.000 2.896 123 T HA 0.756 5.104 4.350 -0.002 0.000 0.297 123 T C -0.358 174.532 174.700 0.316 0.000 1.108 123 T CA -0.663 61.540 62.100 0.172 0.000 1.004 123 T CB 2.162 71.139 68.868 0.182 0.000 1.159 123 T HN 1.042 nan 8.240 nan 0.000 0.499 124 I N 1.989 122.748 120.570 0.314 0.000 2.474 124 I HA 0.475 4.644 4.170 -0.002 0.000 0.294 124 I C -0.727 175.493 176.117 0.171 0.000 1.005 124 I CA -0.996 60.502 61.300 0.330 0.000 1.113 124 I CB 2.009 40.139 38.000 0.218 0.000 1.289 124 I HN 0.571 nan 8.210 nan 0.000 0.436 125 N N 4.115 122.777 118.700 -0.063 0.000 2.314 125 N HA 0.813 5.552 4.740 -0.002 0.000 0.304 125 N C -1.170 174.257 175.510 -0.140 0.000 1.073 125 N CA -0.486 52.391 53.050 -0.289 0.000 0.822 125 N CB 2.285 40.281 38.487 -0.818 0.000 1.280 125 N HN 0.698 nan 8.380 nan 0.000 0.489 126 A N 0.680 123.448 122.820 -0.086 0.000 2.515 126 A HA 0.799 5.118 4.320 -0.002 0.000 0.298 126 A C -1.164 176.395 177.584 -0.042 0.000 1.059 126 A CA -0.591 51.427 52.037 -0.031 0.000 0.698 126 A CB 1.013 20.030 19.000 0.028 0.000 1.289 126 A HN 0.384 nan 8.150 nan 0.000 0.404 127 V N -1.104 118.798 119.914 -0.020 0.000 3.049 127 V HA 0.805 4.923 4.120 -0.002 0.000 0.309 127 V C -0.308 175.806 176.094 0.033 0.000 1.148 127 V CA -0.722 61.575 62.300 -0.005 0.000 0.990 127 V CB 1.608 33.433 31.823 0.004 0.000 1.039 127 V HN 0.808 nan 8.190 nan 0.000 0.430 128 T N 3.781 118.356 114.554 0.035 0.000 2.758 128 T HA 0.604 4.953 4.350 -0.002 0.000 0.285 128 T C -0.932 173.838 174.700 0.116 0.000 0.981 128 T CA 0.083 62.221 62.100 0.063 0.000 0.965 128 T CB 0.753 69.629 68.868 0.013 0.000 0.927 128 T HN 0.660 nan 8.240 nan 0.000 0.448 129 F N 2.744 122.683 119.950 -0.017 0.000 2.436 129 F HA 0.344 4.870 4.527 -0.002 0.000 0.340 129 F C 0.829 176.631 175.800 0.002 0.000 1.113 129 F CA -0.951 57.042 58.000 -0.012 0.000 1.022 129 F CB 1.452 40.445 39.000 -0.011 0.000 1.128 129 F HN 0.462 nan 8.300 nan 0.000 0.466 130 Q N 4.601 124.017 119.800 -0.640 0.000 2.404 130 Q HA 0.312 4.650 4.340 -0.002 0.000 0.272 130 Q C 0.037 175.616 176.000 -0.702 0.000 0.939 130 Q CA -0.128 55.366 55.803 -0.515 0.000 0.945 130 Q CB 0.017 28.550 28.738 -0.342 0.000 1.195 130 Q HN 0.889 nan 8.270 nan 0.000 0.415 131 G N -0.627 107.643 108.800 -0.884 0.000 2.645 131 G HA2 0.384 4.342 3.960 -0.002 0.000 0.292 131 G HA3 0.384 4.342 3.960 -0.002 0.000 0.292 131 G C -0.896 174.093 174.900 0.148 0.000 1.415 131 G CA -0.646 44.209 45.100 -0.409 0.000 0.785 131 G HN 0.207 nan 8.290 nan 0.000 0.483 132 S N -0.628 115.239 115.700 0.277 0.000 2.669 132 S HA 0.373 4.841 4.470 -0.002 0.000 0.270 132 S C 1.432 176.247 174.600 0.359 0.000 1.225 132 S CA -0.428 57.959 58.200 0.312 0.000 0.991 132 S CB 1.491 64.835 63.200 0.240 0.000 0.987 132 S HN 0.895 nan 8.310 nan 0.000 0.552 133 L N 1.743 123.129 121.223 0.271 0.000 2.021 133 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 133 L C 2.543 179.477 176.870 0.106 0.000 1.074 133 L CA 2.705 57.624 54.840 0.132 0.000 0.760 133 L CB -1.492 40.621 42.059 0.090 0.000 0.889 133 L HN 0.991 nan 8.230 nan 0.000 0.433 134 S N -1.935 113.856 115.700 0.151 0.000 2.507 134 S HA -0.115 4.353 4.470 -0.002 0.000 0.235 134 S C 1.603 176.265 174.600 0.104 0.000 0.988 134 S CA 0.945 59.220 58.200 0.124 0.000 0.944 134 S CB -0.609 62.651 63.200 0.099 0.000 0.762 134 S HN 0.677 nan 8.310 nan 0.000 0.526 135 E N 0.438 120.735 120.200 0.162 0.000 2.371 135 E HA 0.213 4.562 4.350 -0.002 0.000 0.194 135 E C -0.157 176.474 176.600 0.052 0.000 1.012 135 E CA -0.147 56.377 56.400 0.206 0.000 0.860 135 E CB -0.087 29.850 29.700 0.395 0.000 0.811 135 E HN 0.522 nan 8.360 nan 0.000 0.502 136 L N 1.986 123.051 121.223 -0.263 0.000 2.513 136 L HA -0.043 4.295 4.340 -0.002 0.000 0.272 136 L C 1.778 178.522 176.870 -0.210 0.000 1.187 136 L CA 0.124 54.637 54.840 -0.546 0.000 0.895 136 L CB 0.730 42.432 42.059 -0.595 0.000 1.147 136 L HN 0.170 nan 8.230 nan 0.000 0.483 137 T N -1.863 112.593 114.554 -0.162 0.000 2.985 137 T HA -0.025 4.323 4.350 -0.002 0.000 0.266 137 T C 0.435 175.094 174.700 -0.069 0.000 1.076 137 T CA 0.333 62.390 62.100 -0.071 0.000 1.135 137 T CB 0.120 68.969 68.868 -0.032 0.000 0.890 137 T HN 0.512 nan 8.240 nan 0.000 0.480 138 D N 0.778 121.121 120.400 -0.095 0.000 2.736 138 D HA 0.311 4.950 4.640 -0.002 0.000 0.243 138 D C 0.244 176.507 176.300 -0.063 0.000 1.304 138 D CA -0.690 53.275 54.000 -0.057 0.000 0.934 138 D CB 2.236 43.011 40.800 -0.041 0.000 1.382 138 D HN 0.099 nan 8.370 nan 0.000 0.571 139 V N 1.409 121.320 119.914 -0.006 0.000 3.276 139 V HA 0.300 4.419 4.120 -0.002 0.000 0.319 139 V C 0.769 176.935 176.094 0.121 0.000 1.427 139 V CA -0.036 62.278 62.300 0.023 0.000 1.102 139 V CB -0.487 31.383 31.823 0.079 0.000 1.020 139 V HN 0.452 nan 8.190 nan 0.000 0.456 140 S N -0.692 115.073 115.700 0.108 0.000 2.584 140 S HA 0.246 4.714 4.470 -0.002 0.000 0.270 140 S C 0.868 175.546 174.600 0.129 0.000 1.346 140 S CA 0.251 58.537 58.200 0.142 0.000 1.018 140 S CB 0.618 63.867 63.200 0.082 0.000 0.899 140 S HN 0.475 nan 8.310 nan 0.000 0.542 141 Y N 2.789 123.115 120.300 0.043 0.000 2.062 141 Y HA -0.323 4.226 4.550 -0.002 0.000 0.276 141 Y C 2.103 178.012 175.900 0.015 0.000 1.189 141 Y CA 2.729 60.843 58.100 0.023 0.000 1.130 141 Y CB -0.529 37.935 38.460 0.007 0.000 0.959 141 Y HN 0.724 nan 8.280 nan 0.000 0.499 142 N N -0.232 118.554 118.700 0.144 0.000 2.216 142 N HA -0.083 4.655 4.740 -0.002 0.000 0.183 142 N C 2.028 177.524 175.510 -0.023 0.000 1.017 142 N CA 1.297 54.376 53.050 0.048 0.000 0.861 142 N CB -0.996 37.554 38.487 0.106 0.000 0.986 142 N HN 0.548 nan 8.380 nan 0.000 0.428 143 G N 1.712 110.508 108.800 -0.006 0.000 2.422 143 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.218 143 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.218 143 G C 1.664 176.533 174.900 -0.052 0.000 1.140 143 G CA 0.159 45.246 45.100 -0.022 0.000 0.775 143 G HN 0.198 nan 8.290 nan 0.000 0.545 144 L N 0.145 121.322 121.223 -0.077 0.000 2.064 144 L HA -0.198 4.141 4.340 -0.002 0.000 0.216 144 L C 2.936 179.757 176.870 -0.081 0.000 1.077 144 L CA 1.173 55.955 54.840 -0.098 0.000 0.766 144 L CB -0.444 41.533 42.059 -0.137 0.000 0.890 144 L HN 0.214 nan 8.230 nan 0.000 0.435 145 M N -0.603 118.944 119.600 -0.089 0.000 2.530 145 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 145 M C 1.717 177.994 176.300 -0.038 0.000 1.067 145 M CA 1.284 56.541 55.300 -0.070 0.000 1.071 145 M CB -0.963 31.593 32.600 -0.073 0.000 1.405 145 M HN 0.297 nan 8.290 nan 0.000 0.478 146 S N -1.149 114.535 115.700 -0.028 0.000 2.593 146 S HA 0.417 4.885 4.470 -0.002 0.000 0.236 146 S C 1.639 176.250 174.600 0.018 0.000 0.991 146 S CA 0.179 58.374 58.200 -0.007 0.000 0.963 146 S CB 0.029 63.225 63.200 -0.007 0.000 0.865 146 S HN 0.395 nan 8.310 nan 0.000 0.488 147 A N 1.922 124.756 122.820 0.024 0.000 2.015 147 A HA 0.168 4.487 4.320 -0.002 0.000 0.219 147 A C 1.214 178.917 177.584 0.199 0.000 1.163 147 A CA 1.014 53.112 52.037 0.102 0.000 0.646 147 A CB -0.426 18.606 19.000 0.054 0.000 0.806 147 A HN 0.510 nan 8.150 nan 0.000 0.448 148 T N -3.722 110.891 114.554 0.099 0.000 2.906 148 T HA 0.628 4.977 4.350 -0.002 0.000 0.295 148 T C 0.665 175.374 174.700 0.015 0.000 1.075 148 T CA -0.138 61.996 62.100 0.055 0.000 1.005 148 T CB 1.877 70.757 68.868 0.021 0.000 1.136 148 T HN 0.302 nan 8.240 nan 0.000 0.498 149 A N 0.746 123.565 122.820 -0.001 0.000 2.132 149 A HA 0.212 4.531 4.320 -0.002 0.000 0.213 149 A C 0.716 178.282 177.584 -0.031 0.000 1.154 149 A CA -0.057 51.971 52.037 -0.015 0.000 0.753 149 A CB -0.728 18.264 19.000 -0.014 0.000 0.826 149 A HN 0.846 nan 8.150 nan 0.000 0.469 150 N N 0.472 119.149 118.700 -0.039 0.000 2.416 150 N HA 0.165 4.903 4.740 -0.002 0.000 0.265 150 N C 0.664 176.130 175.510 -0.073 0.000 1.195 150 N CA -0.394 52.621 53.050 -0.058 0.000 0.943 150 N CB 0.879 39.326 38.487 -0.067 0.000 1.115 150 N HN 0.255 nan 8.380 nan 0.000 0.481 151 I N 2.826 123.348 120.570 -0.079 0.000 2.454 151 I HA -0.210 3.959 4.170 -0.002 0.000 0.254 151 I C 1.066 177.101 176.117 -0.136 0.000 1.156 151 I CA 1.374 62.618 61.300 -0.093 0.000 1.433 151 I CB -0.088 37.861 38.000 -0.084 0.000 1.082 151 I HN 0.546 nan 8.210 nan 0.000 0.432 152 N N 0.457 119.061 118.700 -0.161 0.000 2.314 152 N HA 0.011 4.749 4.740 -0.002 0.000 0.200 152 N C 0.200 175.571 175.510 -0.232 0.000 1.135 152 N CA 0.382 53.287 53.050 -0.241 0.000 0.835 152 N CB 0.044 38.375 38.487 -0.260 0.000 0.989 152 N HN 0.413 nan 8.380 nan 0.000 0.478 153 D N 0.325 120.631 120.400 -0.156 0.000 2.479 153 D HA 0.077 4.715 4.640 -0.002 0.000 0.218 153 D C 0.093 176.340 176.300 -0.089 0.000 1.177 153 D CA 0.211 54.141 54.000 -0.117 0.000 0.830 153 D CB 0.882 41.635 40.800 -0.077 0.000 1.014 153 D HN 0.395 nan 8.370 nan 0.000 0.503 154 K N -0.062 120.274 120.400 -0.106 0.000 2.502 154 K HA 0.661 4.980 4.320 -0.002 0.000 0.257 154 K C -1.426 175.115 176.600 -0.098 0.000 0.938 154 K CA -0.893 55.343 56.287 -0.084 0.000 0.819 154 K CB 2.666 35.126 32.500 -0.066 0.000 1.333 154 K HN -0.178 nan 8.250 nan 0.000 0.434 155 I N 0.672 121.196 120.570 -0.077 0.000 2.656 155 I HA 0.527 4.696 4.170 -0.002 0.000 0.292 155 I C -1.222 174.865 176.117 -0.049 0.000 1.144 155 I CA -0.090 61.173 61.300 -0.061 0.000 1.038 155 I CB 2.463 40.436 38.000 -0.045 0.000 1.244 155 I HN 0.873 nan 8.210 nan 0.000 0.420 156 G N 4.228 113.009 108.800 -0.032 0.000 2.530 156 G HA2 0.423 4.382 3.960 -0.002 0.000 0.316 156 G HA3 0.423 4.382 3.960 -0.002 0.000 0.316 156 G C -0.516 174.400 174.900 0.026 0.000 1.298 156 G CA -0.463 44.621 45.100 -0.028 0.000 0.948 156 G HN 0.676 nan 8.290 nan 0.000 0.486 157 N N -0.197 118.544 118.700 0.069 0.000 2.738 157 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 157 N C 0.322 175.897 175.510 0.109 0.000 1.047 157 N CA 0.666 53.799 53.050 0.139 0.000 0.707 157 N CB -1.062 37.501 38.487 0.127 0.000 0.937 157 N HN 0.417 nan 8.380 nan 0.000 0.545 158 V N 1.138 121.115 119.914 0.106 0.000 2.614 158 V HA 0.107 4.225 4.120 -0.002 0.000 0.291 158 V C 1.459 177.618 176.094 0.108 0.000 1.049 158 V CA -0.513 61.844 62.300 0.097 0.000 1.038 158 V CB 0.999 32.879 31.823 0.095 0.000 0.980 158 V HN 0.173 nan 8.190 nan 0.000 0.481 159 L N 4.738 126.013 121.223 0.087 0.000 2.490 159 L HA 0.058 4.396 4.340 -0.002 0.000 0.274 159 L C 1.458 178.374 176.870 0.077 0.000 1.201 159 L CA -0.036 54.850 54.840 0.077 0.000 0.869 159 L CB 0.592 42.687 42.059 0.059 0.000 1.123 159 L HN 0.500 nan 8.230 nan 0.000 0.484 160 V N 3.398 123.356 119.914 0.074 0.000 2.490 160 V HA -0.191 3.927 4.120 -0.002 0.000 0.250 160 V C 2.266 178.381 176.094 0.035 0.000 1.061 160 V CA 2.151 64.486 62.300 0.059 0.000 1.064 160 V CB -0.710 31.141 31.823 0.046 0.000 0.670 160 V HN 1.115 nan 8.190 nan 0.000 0.461 161 G N -0.682 108.138 108.800 0.033 0.000 2.422 161 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.218 161 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.218 161 G C 1.554 176.473 174.900 0.031 0.000 1.146 161 G CA 0.971 46.086 45.100 0.025 0.000 0.769 161 G HN 0.574 nan 8.290 nan 0.000 0.547 162 E N 0.109 120.335 120.200 0.043 0.000 2.051 162 E HA 0.271 4.619 4.350 -0.002 0.000 0.189 162 E C 1.346 177.980 176.600 0.056 0.000 0.979 162 E CA 0.793 57.223 56.400 0.051 0.000 0.803 162 E CB -0.115 29.621 29.700 0.060 0.000 0.761 162 E HN 0.473 nan 8.360 nan 0.000 0.451 163 G N -0.082 108.755 108.800 0.063 0.000 2.710 163 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.668 163 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.668 163 G C -0.955 173.993 174.900 0.081 0.000 1.320 163 G CA -0.312 44.827 45.100 0.065 0.000 0.860 163 G HN 0.288 nan 8.290 nan 0.000 0.538 164 V N 0.216 120.177 119.914 0.079 0.000 2.769 164 V HA 0.826 4.945 4.120 -0.002 0.000 0.312 164 V C 0.335 176.456 176.094 0.046 0.000 1.061 164 V CA -0.100 62.253 62.300 0.089 0.000 0.931 164 V CB 2.366 34.252 31.823 0.104 0.000 1.010 164 V HN 1.168 nan 8.190 nan 0.000 0.433 165 T N 3.652 118.228 114.554 0.037 0.000 2.792 165 T HA 0.525 4.873 4.350 -0.002 0.000 0.280 165 T C -0.588 174.079 174.700 -0.056 0.000 0.990 165 T CA -0.311 61.718 62.100 -0.119 0.000 0.960 165 T CB 1.465 70.088 68.868 -0.408 0.000 0.939 165 T HN 0.340 nan 8.240 nan 0.000 0.439 166 V N 4.730 124.552 119.914 -0.153 0.000 2.383 166 V HA 0.485 4.603 4.120 -0.002 0.000 0.275 166 V C -0.364 175.624 176.094 -0.177 0.000 1.036 166 V CA -0.745 61.475 62.300 -0.134 0.000 0.889 166 V CB 1.225 32.885 31.823 -0.271 0.000 0.985 166 V HN 0.650 nan 8.190 nan 0.000 0.459 167 L N 4.921 126.114 121.223 -0.050 0.000 2.333 167 L HA 0.590 4.929 4.340 -0.002 0.000 0.280 167 L C 0.225 177.087 176.870 -0.015 0.000 1.004 167 L CA 0.238 55.051 54.840 -0.045 0.000 0.820 167 L CB 2.043 44.161 42.059 0.098 0.000 1.247 167 L HN 0.631 nan 8.230 nan 0.000 0.416 168 S N 5.994 121.671 115.700 -0.038 0.000 2.448 168 S HA 0.537 5.005 4.470 -0.002 0.000 0.279 168 S C -0.408 174.193 174.600 0.001 0.000 1.195 168 S CA -0.521 57.669 58.200 -0.017 0.000 1.051 168 S CB -0.301 62.888 63.200 -0.019 0.000 0.948 168 S HN 0.605 nan 8.310 nan 0.000 0.493 169 L N 6.475 127.697 121.223 -0.002 0.000 2.331 169 L HA 0.569 4.908 4.340 -0.002 0.000 0.275 169 L C -1.751 175.093 176.870 -0.044 0.000 1.022 169 L CA -2.356 52.479 54.840 -0.007 0.000 0.812 169 L CB 1.493 43.543 42.059 -0.015 0.000 1.257 169 L HN 0.526 nan 8.230 nan 0.000 0.435 170 P HA 0.088 nan 4.420 nan 0.000 0.271 170 P C -0.580 176.575 177.300 -0.240 0.000 1.218 170 P CA -0.208 62.752 63.100 -0.233 0.000 0.780 170 P CB 0.682 32.047 31.700 -0.558 0.000 0.901 171 T N -2.135 112.267 114.554 -0.252 0.000 3.331 171 T HA 0.493 4.841 4.350 -0.002 0.000 0.381 171 T C -0.269 174.266 174.700 -0.276 0.000 1.656 171 T CA -0.681 61.289 62.100 -0.217 0.000 1.453 171 T CB -0.784 67.996 68.868 -0.146 0.000 1.066 171 T HN 0.626 nan 8.240 nan 0.000 0.655 172 S N 1.317 116.812 115.700 -0.341 0.000 2.912 172 S HA -0.102 4.366 4.470 -0.002 0.000 0.857 172 S C -0.776 173.567 174.600 -0.427 0.000 0.919 172 S CA -0.678 57.335 58.200 -0.311 0.000 1.424 172 S CB -1.029 62.039 63.200 -0.220 0.000 1.019 172 S HN 0.719 nan 8.310 nan 0.000 0.231 173 Y N 2.100 122.367 120.300 -0.055 0.000 2.645 173 Y HA 0.461 5.010 4.550 -0.002 0.000 0.341 173 Y C 1.330 177.192 175.900 -0.063 0.000 1.234 173 Y CA -0.250 57.814 58.100 -0.059 0.000 1.352 173 Y CB 0.424 38.850 38.460 -0.056 0.000 1.556 173 Y HN 0.771 nan 8.280 nan 0.000 0.607 174 D N 0.749 121.243 120.400 0.156 0.000 2.737 174 D HA -0.187 4.452 4.640 -0.002 0.000 0.233 174 D C -1.056 175.271 176.300 0.045 0.000 1.155 174 D CA 0.760 54.802 54.000 0.070 0.000 0.667 174 D CB -1.109 39.722 40.800 0.052 0.000 1.060 174 D HN 0.267 nan 8.370 nan 0.000 0.427 175 L N -0.118 121.127 121.223 0.037 0.000 2.417 175 L HA 0.403 4.741 4.340 -0.002 0.000 0.268 175 L C 1.826 178.775 176.870 0.132 0.000 1.158 175 L CA -0.136 54.714 54.840 0.017 0.000 0.819 175 L CB 0.843 42.854 42.059 -0.079 0.000 1.112 175 L HN 0.033 nan 8.230 nan 0.000 0.458 176 G N 0.566 109.512 108.800 0.243 0.000 2.606 176 G HA2 0.174 4.133 3.960 -0.002 0.000 0.252 176 G HA3 0.174 4.133 3.960 -0.002 0.000 0.252 176 G C -0.875 174.184 174.900 0.264 0.000 1.206 176 G CA -0.337 44.923 45.100 0.267 0.000 0.861 176 G HN 0.341 nan 8.290 nan 0.000 0.561 177 Y N -0.487 119.880 120.300 0.110 0.000 2.511 177 Y HA 0.233 4.781 4.550 -0.002 0.000 0.332 177 Y C 0.890 176.849 175.900 0.098 0.000 1.177 177 Y CA 0.214 58.377 58.100 0.105 0.000 1.422 177 Y CB 1.047 39.547 38.460 0.066 0.000 1.271 177 Y HN 0.149 nan 8.280 nan 0.000 0.550 178 V N 5.356 125.310 119.914 0.067 0.000 2.427 178 V HA 0.314 4.432 4.120 -0.002 0.000 0.286 178 V C 0.137 176.232 176.094 0.002 0.000 1.034 178 V CA -1.201 61.010 62.300 -0.149 0.000 0.893 178 V CB 1.367 32.868 31.823 -0.536 0.000 0.982 178 V HN 0.635 nan 8.190 nan 0.000 0.452 179 R N 3.855 124.315 120.500 -0.067 0.000 2.401 179 R HA 0.362 4.701 4.340 -0.002 0.000 0.299 179 R C -0.428 175.738 176.300 -0.223 0.000 1.064 179 R CA -0.315 55.594 56.100 -0.317 0.000 1.000 179 R CB 0.293 30.372 30.300 -0.368 0.000 0.973 179 R HN 0.622 nan 8.270 nan 0.000 0.438 180 L N 2.138 123.233 121.223 -0.214 0.000 2.479 180 L HA 0.237 4.576 4.340 -0.002 0.000 0.248 180 L C 1.494 178.308 176.870 -0.095 0.000 1.205 180 L CA -0.099 54.672 54.840 -0.114 0.000 0.817 180 L CB 0.551 42.569 42.059 -0.068 0.000 1.162 180 L HN 0.803 nan 8.230 nan 0.000 0.486 181 G N 0.215 108.995 108.800 -0.033 0.000 3.455 181 G HA2 0.040 3.998 3.960 -0.002 0.000 0.250 181 G HA3 0.040 3.998 3.960 -0.002 0.000 0.250 181 G C -0.057 174.822 174.900 -0.036 0.000 1.071 181 G CA -0.406 44.678 45.100 -0.027 0.000 1.812 181 G HN 0.708 nan 8.290 nan 0.000 0.643 182 D N 1.126 121.486 120.400 -0.067 0.000 2.382 182 D HA 0.135 4.773 4.640 -0.002 0.000 0.245 182 D C -2.472 173.799 176.300 -0.049 0.000 1.120 182 D CA -1.550 52.415 54.000 -0.058 0.000 0.890 182 D CB 1.877 42.628 40.800 -0.082 0.000 1.201 182 D HN 0.071 nan 8.370 nan 0.000 0.433 183 P HA 0.154 nan 4.420 nan 0.000 0.268 183 P C -0.447 176.833 177.300 -0.033 0.000 1.205 183 P CA -0.412 62.671 63.100 -0.028 0.000 0.771 183 P CB 0.833 32.520 31.700 -0.021 0.000 0.858 184 I N 5.023 125.576 120.570 -0.028 0.000 2.562 184 I HA 0.406 4.575 4.170 -0.002 0.000 0.301 184 I C -2.234 173.871 176.117 -0.019 0.000 1.003 184 I CA -3.104 58.180 61.300 -0.027 0.000 1.127 184 I CB 1.248 39.231 38.000 -0.028 0.000 1.304 184 I HN 0.209 nan 8.210 nan 0.000 0.446 185 P HA 0.437 nan 4.420 nan 0.000 0.267 185 P C -1.550 175.743 177.300 -0.011 0.000 1.209 185 P CA -0.155 62.937 63.100 -0.013 0.000 0.763 185 P CB 0.477 32.170 31.700 -0.012 0.000 0.816 186 A N 3.461 126.275 122.820 -0.010 0.000 2.566 186 A HA 0.693 5.011 4.320 -0.002 0.000 0.297 186 A C -0.795 176.785 177.584 -0.007 0.000 1.059 186 A CA -0.693 51.339 52.037 -0.008 0.000 0.691 186 A CB 0.978 19.972 19.000 -0.009 0.000 1.282 186 A HN 0.567 nan 8.150 nan 0.000 0.401 187 I N -0.537 120.029 120.570 -0.006 0.000 2.646 187 I HA 1.008 5.176 4.170 -0.002 0.000 0.299 187 I C 0.117 176.231 176.117 -0.004 0.000 1.036 187 I CA -0.870 60.427 61.300 -0.005 0.000 1.074 187 I CB 2.441 40.438 38.000 -0.004 0.000 1.258 187 I HN 0.974 nan 8.210 nan 0.000 0.430 188 G N 3.801 112.599 108.800 -0.003 0.000 2.673 188 G HA2 0.416 4.375 3.960 -0.002 0.000 0.292 188 G HA3 0.416 4.375 3.960 -0.002 0.000 0.292 188 G C -0.204 174.694 174.900 -0.002 0.000 1.450 188 G CA -0.879 44.219 45.100 -0.003 0.000 0.837 188 G HN 0.726 nan 8.290 nan 0.000 0.505 189 L N -0.352 120.869 121.223 -0.002 0.000 2.201 189 L HA 0.056 4.394 4.340 -0.002 0.000 0.212 189 L C 0.824 177.693 176.870 -0.001 0.000 1.105 189 L CA 0.696 55.534 54.840 -0.002 0.000 0.775 189 L CB 0.083 42.141 42.059 -0.002 0.000 0.913 189 L HN 0.380 nan 8.230 nan 0.000 0.440 190 D N -0.292 120.107 120.400 -0.001 0.000 2.295 190 D HA 0.116 4.754 4.640 -0.002 0.000 0.248 190 D C -1.531 174.769 176.300 -0.000 0.000 1.154 190 D CA -2.009 51.991 54.000 -0.001 0.000 0.857 190 D CB 1.759 42.559 40.800 -0.001 0.000 1.117 190 D HN -0.170 nan 8.370 nan 0.000 0.468 191 P HA -0.145 nan 4.420 nan 0.000 0.216 191 P C 0.483 177.784 177.300 0.002 0.000 1.154 191 P CA 1.345 64.446 63.100 0.001 0.000 0.865 191 P CB 0.265 31.966 31.700 0.002 0.000 0.789 192 K N -1.406 118.995 120.400 0.002 0.000 2.504 192 K HA 0.126 4.444 4.320 -0.002 0.000 0.199 192 K C 0.757 177.359 176.600 0.003 0.000 1.028 192 K CA -0.245 56.044 56.287 0.004 0.000 1.164 192 K CB -0.296 32.207 32.500 0.004 0.000 0.877 192 K HN 0.195 nan 8.250 nan 0.000 0.508 193 M N 1.952 121.553 119.600 0.001 0.000 2.219 193 M HA 0.086 4.564 4.480 -0.002 0.000 0.353 193 M C -1.064 175.236 176.300 -0.000 0.000 1.304 193 M CA 0.342 55.642 55.300 -0.000 0.000 1.115 193 M CB 0.698 33.297 32.600 -0.002 0.000 1.664 193 M HN -0.207 nan 8.290 nan 0.000 0.459 194 V N 4.651 124.565 119.914 -0.001 0.000 2.623 194 V HA 0.728 4.846 4.120 -0.002 0.000 0.304 194 V C -0.695 175.396 176.094 -0.005 0.000 1.054 194 V CA -0.835 61.464 62.300 -0.001 0.000 0.882 194 V CB 1.697 33.522 31.823 0.002 0.000 1.002 194 V HN 0.951 nan 8.190 nan 0.000 0.424 195 A N 3.429 126.244 122.820 -0.009 0.000 2.357 195 A HA 0.913 5.231 4.320 -0.002 0.000 0.295 195 A C -0.124 177.449 177.584 -0.020 0.000 1.121 195 A CA -0.280 51.749 52.037 -0.014 0.000 0.742 195 A CB 1.501 20.493 19.000 -0.014 0.000 1.181 195 A HN 0.946 nan 8.150 nan 0.000 0.454 196 T N -1.916 112.623 114.554 -0.025 0.000 2.907 196 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 196 T C -0.639 174.031 174.700 -0.050 0.000 1.066 196 T CA -0.794 61.285 62.100 -0.035 0.000 1.012 196 T CB 1.462 70.314 68.868 -0.027 0.000 1.184 196 T HN 1.049 nan 8.240 nan 0.000 0.522 197 C N 2.301 121.561 119.300 -0.067 0.000 2.293 197 C HA 0.647 5.106 4.460 -0.002 0.000 0.323 197 C C -0.856 174.073 174.990 -0.101 0.000 1.240 197 C CA -0.475 58.492 59.018 -0.085 0.000 1.497 197 C CB -1.038 26.645 27.740 -0.095 0.000 2.171 197 C HN 0.883 nan 8.230 nan 0.000 0.465 198 D N 2.925 123.266 120.400 -0.097 0.000 2.277 198 D HA 0.310 4.948 4.640 -0.002 0.000 0.250 198 D C -0.060 176.192 176.300 -0.080 0.000 1.032 198 D CA -0.000 53.952 54.000 -0.080 0.000 0.947 198 D CB 1.579 42.337 40.800 -0.070 0.000 1.159 198 D HN 0.551 nan 8.370 nan 0.000 0.460 199 S N 0.045 115.707 115.700 -0.064 0.000 2.629 199 S HA 0.119 4.587 4.470 -0.002 0.000 0.302 199 S C 1.062 175.658 174.600 -0.006 0.000 1.244 199 S CA -0.110 58.046 58.200 -0.074 0.000 1.098 199 S CB 0.142 63.278 63.200 -0.106 0.000 0.858 199 S HN 0.523 nan 8.310 nan 0.000 0.502 200 S N 1.252 116.951 115.700 -0.002 0.000 3.019 200 S HA 0.120 4.589 4.470 -0.002 0.000 0.258 200 S C -0.367 174.278 174.600 0.074 0.000 1.082 200 S CA -0.534 57.695 58.200 0.049 0.000 0.836 200 S CB -0.448 62.748 63.200 -0.005 0.000 0.834 200 S HN 0.571 nan 8.310 nan 0.000 0.457 201 D N 3.446 123.883 120.400 0.061 0.000 2.525 201 D HA 0.244 4.882 4.640 -0.002 0.000 0.235 201 D C 0.113 176.484 176.300 0.119 0.000 1.137 201 D CA 0.620 54.675 54.000 0.092 0.000 0.868 201 D CB -0.054 40.815 40.800 0.115 0.000 1.180 201 D HN 0.175 nan 8.370 nan 0.000 0.465 202 R N -0.417 120.146 120.500 0.105 0.000 3.125 202 R HA -0.101 4.238 4.340 -0.002 0.000 0.258 202 R C -2.484 173.860 176.300 0.075 0.000 0.968 202 R CA -0.033 56.123 56.100 0.093 0.000 0.656 202 R CB -1.840 28.547 30.300 0.145 0.000 1.251 202 R HN 0.452 nan 8.270 nan 0.000 0.428 203 P HA 0.087 nan 4.420 nan 0.000 0.272 203 P C -0.277 177.009 177.300 -0.023 0.000 1.230 203 P CA -0.126 62.996 63.100 0.036 0.000 0.788 203 P CB 0.741 32.470 31.700 0.049 0.000 0.949 204 R N 1.167 121.629 120.500 -0.064 0.000 2.407 204 R HA 0.524 4.862 4.340 -0.002 0.000 0.303 204 R C -1.372 174.803 176.300 -0.209 0.000 0.981 204 R CA -0.736 55.268 56.100 -0.161 0.000 0.905 204 R CB 0.902 31.089 30.300 -0.188 0.000 1.099 204 R HN 0.260 nan 8.270 nan 0.000 0.459 205 V N 5.439 125.193 119.914 -0.266 0.000 2.487 205 V HA 0.364 4.483 4.120 -0.002 0.000 0.298 205 V C -1.214 174.705 176.094 -0.291 0.000 1.028 205 V CA -0.704 61.477 62.300 -0.198 0.000 0.860 205 V CB 1.476 33.239 31.823 -0.099 0.000 0.991 205 V HN 0.689 nan 8.190 nan 0.000 0.427 206 Y N 1.816 122.095 120.300 -0.035 0.000 2.342 206 Y HA 0.603 5.151 4.550 -0.002 0.000 0.334 206 Y C 0.756 176.618 175.900 -0.064 0.000 1.067 206 Y CA -0.518 57.558 58.100 -0.040 0.000 1.128 206 Y CB 2.038 40.481 38.460 -0.029 0.000 1.200 206 Y HN 0.496 nan 8.280 nan 0.000 0.464 207 T N 5.154 119.753 114.554 0.076 0.000 2.786 207 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 207 T C -0.581 174.073 174.700 -0.077 0.000 0.992 207 T CA -0.522 61.567 62.100 -0.020 0.000 0.954 207 T CB 0.324 69.171 68.868 -0.036 0.000 0.934 207 T HN 0.378 nan 8.240 nan 0.000 0.440 208 I N 2.881 123.344 120.570 -0.178 0.000 2.411 208 I HA 0.248 4.416 4.170 -0.002 0.000 0.284 208 I C 0.244 176.151 176.117 -0.351 0.000 1.012 208 I CA -0.638 60.463 61.300 -0.331 0.000 1.119 208 I CB 1.724 39.367 38.000 -0.595 0.000 1.261 208 I HN 0.476 nan 8.210 nan 0.000 0.448 209 T N 5.776 120.173 114.554 -0.262 0.000 2.863 209 T HA 0.211 4.559 4.350 -0.002 0.000 0.299 209 T C 1.202 175.749 174.700 -0.254 0.000 0.973 209 T CA -0.238 61.735 62.100 -0.211 0.000 0.994 209 T CB 1.089 69.883 68.868 -0.123 0.000 0.961 209 T HN 0.753 nan 8.240 nan 0.000 0.552 210 A N 2.924 125.560 122.820 -0.307 0.000 2.014 210 A HA 0.565 4.884 4.320 -0.002 0.000 0.218 210 A C 1.212 178.761 177.584 -0.058 0.000 1.163 210 A CA 0.580 52.466 52.037 -0.253 0.000 0.652 210 A CB 0.110 19.033 19.000 -0.127 0.000 0.808 210 A HN 0.890 nan 8.150 nan 0.000 0.449 211 A N -0.851 121.944 122.820 -0.043 0.000 2.540 211 A HA 0.543 4.861 4.320 -0.002 0.000 0.297 211 A C -2.002 175.600 177.584 0.029 0.000 1.056 211 A CA -0.352 51.711 52.037 0.044 0.000 0.700 211 A CB 1.044 20.113 19.000 0.115 0.000 1.280 211 A HN 0.025 nan 8.150 nan 0.000 0.398 212 D N 2.165 122.609 120.400 0.072 0.000 2.375 212 D HA 0.429 5.068 4.640 -0.002 0.000 0.259 212 D C -0.784 175.568 176.300 0.086 0.000 1.235 212 D CA 0.252 54.283 54.000 0.051 0.000 0.924 212 D CB 0.460 41.277 40.800 0.028 0.000 1.143 212 D HN 0.471 nan 8.370 nan 0.000 0.529 213 D N 2.072 122.522 120.400 0.083 0.000 2.686 213 D HA -0.297 4.342 4.640 -0.002 0.000 0.235 213 D C -0.495 175.887 176.300 0.137 0.000 1.160 213 D CA 0.577 54.633 54.000 0.094 0.000 0.645 213 D CB -1.800 39.033 40.800 0.055 0.000 1.039 213 D HN 0.453 nan 8.370 nan 0.000 0.423 214 Y N 1.317 121.676 120.300 0.098 0.000 2.537 214 Y HA 0.137 4.685 4.550 -0.002 0.000 0.339 214 Y C 0.505 176.494 175.900 0.149 0.000 1.066 214 Y CA -0.097 58.078 58.100 0.125 0.000 1.357 214 Y CB 0.515 39.076 38.460 0.169 0.000 1.175 214 Y HN -0.018 nan 8.280 nan 0.000 0.525 215 Q N 7.373 126.783 119.800 -0.648 0.000 2.288 215 Q HA 0.159 4.497 4.340 -0.002 0.000 0.258 215 Q C -1.196 174.201 176.000 -1.005 0.000 0.957 215 Q CA -0.258 55.197 55.803 -0.579 0.000 0.919 215 Q CB 1.475 30.005 28.738 -0.347 0.000 1.185 215 Q HN 0.752 nan 8.270 nan 0.000 0.408 216 F N 1.203 120.611 119.950 -0.905 0.000 2.469 216 F HA 0.511 5.036 4.527 -0.003 0.000 0.332 216 F C -0.590 174.847 175.800 -0.604 0.000 1.103 216 F CA -0.518 56.929 58.000 -0.921 0.000 0.979 216 F CB 1.785 39.742 39.000 -1.737 0.000 1.137 216 F HN 0.373 nan 8.300 nan 0.000 0.463 217 S N 4.046 118.987 115.700 -1.266 0.000 2.603 217 S HA 0.672 5.141 4.470 -0.002 0.000 0.274 217 S C -1.459 172.596 174.600 -0.908 0.000 1.168 217 S CA -0.387 57.293 58.200 -0.866 0.000 0.963 217 S CB 1.235 64.166 63.200 -0.449 0.000 1.078 217 S HN 0.951 nan 8.310 nan 0.000 0.477 218 S N 2.778 118.094 115.700 -0.639 0.000 2.565 218 S HA 0.402 4.871 4.470 -0.002 0.000 0.274 218 S C -1.830 172.697 174.600 -0.122 0.000 1.144 218 S CA -0.617 57.362 58.200 -0.369 0.000 0.849 218 S CB 1.437 64.407 63.200 -0.383 0.000 1.103 218 S HN 0.747 nan 8.310 nan 0.000 0.455 219 Q N 1.581 121.350 119.800 -0.052 0.000 2.354 219 Q HA 0.206 4.545 4.340 -0.002 0.000 0.244 219 Q C -0.733 175.325 176.000 0.096 0.000 0.969 219 Q CA -0.216 55.604 55.803 0.028 0.000 0.885 219 Q CB 0.512 29.259 28.738 0.016 0.000 1.241 219 Q HN 0.720 nan 8.270 nan 0.000 0.461 220 Y N 1.808 122.125 120.300 0.029 0.000 2.788 220 Y HA -0.076 4.474 4.550 -0.001 0.000 0.341 220 Y C -0.490 175.437 175.900 0.045 0.000 1.258 220 Y CA 0.633 58.762 58.100 0.049 0.000 1.503 220 Y CB 0.468 38.953 38.460 0.041 0.000 1.325 220 Y HN 0.481 nan 8.280 nan 0.000 0.614 221 Q N 6.925 126.219 119.800 -0.842 0.000 2.268 221 Q HA 0.418 4.757 4.340 -0.002 0.000 0.266 221 Q C -2.965 172.463 176.000 -0.953 0.000 1.006 221 Q CA -2.544 52.787 55.803 -0.786 0.000 0.824 221 Q CB 2.047 30.623 28.738 -0.271 0.000 1.306 221 Q HN 0.415 nan 8.270 nan 0.000 0.424 222 P HA 0.150 nan 4.420 nan 0.000 0.263 222 P C 0.516 177.734 177.300 -0.137 0.000 1.195 222 P CA 1.341 64.284 63.100 -0.262 0.000 0.762 222 P CB 0.751 32.385 31.700 -0.111 0.000 0.799 223 G N 2.163 110.937 108.800 -0.044 0.000 2.268 223 G HA2 0.008 3.967 3.960 -0.002 0.000 0.240 223 G HA3 0.008 3.967 3.960 -0.002 0.000 0.240 223 G C 0.463 175.359 174.900 -0.007 0.000 1.010 223 G CA 0.233 45.322 45.100 -0.018 0.000 0.618 223 G HN 1.067 nan 8.290 nan 0.000 0.516 224 G N -2.281 106.500 108.800 -0.032 0.000 2.631 224 G HA2 0.320 4.278 3.960 -0.002 0.000 0.504 224 G HA3 0.320 4.278 3.960 -0.002 0.000 0.504 224 G C -0.586 174.333 174.900 0.031 0.000 1.306 224 G CA 0.083 45.197 45.100 0.022 0.000 0.897 224 G HN 1.548 nan 8.290 nan 0.000 0.520 225 V N 0.843 120.819 119.914 0.103 0.000 2.407 225 V HA 0.649 4.768 4.120 -0.002 0.000 0.291 225 V C 0.422 176.605 176.094 0.149 0.000 1.018 225 V CA -0.223 62.164 62.300 0.145 0.000 0.842 225 V CB 1.577 33.554 31.823 0.258 0.000 0.996 225 V HN 0.999 nan 8.190 nan 0.000 0.426 226 T N 6.878 121.499 114.554 0.112 0.000 2.799 226 T HA 0.726 5.074 4.350 -0.002 0.000 0.286 226 T C -0.180 174.596 174.700 0.126 0.000 0.973 226 T CA -0.082 62.076 62.100 0.097 0.000 1.035 226 T CB 0.878 69.784 68.868 0.064 0.000 0.932 226 T HN 0.649 nan 8.240 nan 0.000 0.469 227 I N -0.678 119.973 120.570 0.135 0.000 2.785 227 I HA 0.665 4.834 4.170 -0.002 0.000 0.302 227 I C -0.450 175.727 176.117 0.101 0.000 1.069 227 I CA -0.935 60.456 61.300 0.151 0.000 1.045 227 I CB 2.340 40.491 38.000 0.252 0.000 1.236 227 I HN 0.300 nan 8.210 nan 0.000 0.429 228 T N 4.958 119.550 114.554 0.064 0.000 2.832 228 T HA 0.241 4.590 4.350 -0.002 0.000 0.313 228 T C 0.733 175.441 174.700 0.014 0.000 1.035 228 T CA -0.272 61.834 62.100 0.010 0.000 0.950 228 T CB 1.057 69.907 68.868 -0.030 0.000 0.984 228 T HN 0.594 nan 8.240 nan 0.000 0.486 229 L N 4.516 125.754 121.223 0.025 0.000 2.046 229 L HA 0.239 4.577 4.340 -0.002 0.000 0.208 229 L C 0.214 177.155 176.870 0.117 0.000 1.077 229 L CA 1.760 56.642 54.840 0.072 0.000 0.747 229 L CB -0.278 41.894 42.059 0.189 0.000 0.896 229 L HN 0.710 nan 8.230 nan 0.000 0.432 230 F N -3.268 116.678 119.950 -0.008 0.000 2.713 230 F HA 0.650 5.176 4.527 -0.003 0.000 0.311 230 F C -0.725 175.069 175.800 -0.011 0.000 1.141 230 F CA -0.909 57.075 58.000 -0.027 0.000 0.939 230 F CB 0.733 39.706 39.000 -0.044 0.000 1.325 230 F HN -0.304 nan 8.300 nan 0.000 0.453 231 S N 1.180 117.000 115.700 0.199 0.000 2.548 231 S HA 0.897 5.365 4.470 -0.002 0.000 0.276 231 S C -1.518 173.205 174.600 0.206 0.000 1.129 231 S CA 0.087 58.345 58.200 0.095 0.000 0.931 231 S CB 1.272 64.472 63.200 0.001 0.000 1.068 231 S HN 1.682 nan 8.310 nan 0.000 0.480 232 A N 3.853 126.777 122.820 0.173 0.000 2.488 232 A HA 0.703 5.022 4.320 -0.002 0.000 0.298 232 A C -1.196 176.375 177.584 -0.022 0.000 1.044 232 A CA -0.888 51.197 52.037 0.079 0.000 0.693 232 A CB 1.063 20.109 19.000 0.076 0.000 1.272 232 A HN 0.715 nan 8.150 nan 0.000 0.402 233 N N 1.470 120.140 118.700 -0.051 0.000 2.442 233 N HA 0.525 5.263 4.740 -0.002 0.000 0.265 233 N C -0.214 175.163 175.510 -0.220 0.000 1.138 233 N CA 0.280 53.284 53.050 -0.077 0.000 0.956 233 N CB 0.505 38.981 38.487 -0.018 0.000 1.067 233 N HN 0.745 nan 8.380 nan 0.000 0.474 234 I N -2.156 118.260 120.570 -0.257 0.000 3.174 234 I HA 0.615 4.783 4.170 -0.002 0.000 0.313 234 I C -1.055 175.010 176.117 -0.087 0.000 1.155 234 I CA -0.964 60.040 61.300 -0.494 0.000 0.977 234 I CB 2.673 40.213 38.000 -0.768 0.000 1.248 234 I HN 0.027 nan 8.210 nan 0.000 0.453 235 D N 2.084 122.543 120.400 0.098 0.000 2.646 235 D HA 0.720 5.359 4.640 -0.002 0.000 0.245 235 D C -1.166 175.219 176.300 0.141 0.000 1.099 235 D CA -0.228 53.859 54.000 0.145 0.000 0.849 235 D CB 2.399 43.316 40.800 0.194 0.000 1.448 235 D HN 0.903 nan 8.370 nan 0.000 0.489 236 A N 1.988 124.856 122.820 0.081 0.000 2.517 236 A HA 0.529 4.848 4.320 -0.002 0.000 0.297 236 A C -0.202 177.386 177.584 0.006 0.000 1.050 236 A CA -0.516 51.554 52.037 0.056 0.000 0.694 236 A CB 0.920 19.953 19.000 0.054 0.000 1.277 236 A HN 0.552 nan 8.150 nan 0.000 0.400 237 I N 0.519 121.077 120.570 -0.020 0.000 4.124 237 I HA 0.119 4.287 4.170 -0.002 0.000 0.311 237 I C 1.260 177.366 176.117 -0.018 0.000 1.259 237 I CA 1.067 62.315 61.300 -0.086 0.000 1.315 237 I CB 0.667 38.519 38.000 -0.247 0.000 1.223 237 I HN 0.791 nan 8.210 nan 0.000 0.441 238 T N -1.451 113.130 114.554 0.046 0.000 2.762 238 T HA 0.410 4.759 4.350 -0.002 0.000 0.272 238 T C 0.321 175.072 174.700 0.085 0.000 0.982 238 T CA -0.491 61.655 62.100 0.077 0.000 1.013 238 T CB 1.163 70.106 68.868 0.125 0.000 1.309 238 T HN 0.125 nan 8.240 nan 0.000 0.572 239 S N 0.619 116.387 115.700 0.113 0.000 2.558 239 S HA 0.367 4.836 4.470 -0.002 0.000 0.291 239 S C 0.041 174.753 174.600 0.186 0.000 1.306 239 S CA -0.424 57.871 58.200 0.158 0.000 1.056 239 S CB -0.984 62.329 63.200 0.188 0.000 0.836 239 S HN 1.190 nan 8.310 nan 0.000 0.504 240 L N -0.508 120.787 121.223 0.120 0.000 2.491 240 L HA 0.950 5.288 4.340 -0.002 0.000 0.254 240 L C -0.653 176.225 176.870 0.013 0.000 1.048 240 L CA -1.006 53.804 54.840 -0.051 0.000 0.855 240 L CB 1.863 43.908 42.059 -0.023 0.000 1.466 240 L HN 0.855 nan 8.230 nan 0.000 0.409 241 S N -0.205 115.459 115.700 -0.061 0.000 2.569 241 S HA 0.888 5.357 4.470 -0.002 0.000 0.280 241 S C -1.077 173.549 174.600 0.044 0.000 1.111 241 S CA -0.687 57.542 58.200 0.049 0.000 0.887 241 S CB 1.980 65.255 63.200 0.125 0.000 1.095 241 S HN 0.663 nan 8.310 nan 0.000 0.476 242 V N 1.482 121.450 119.914 0.089 0.000 2.487 242 V HA 0.843 4.961 4.120 -0.002 0.000 0.298 242 V C 0.692 176.870 176.094 0.140 0.000 1.028 242 V CA 0.002 62.367 62.300 0.109 0.000 0.860 242 V CB 1.200 33.121 31.823 0.163 0.000 0.991 242 V HN 1.249 nan 8.190 nan 0.000 0.427 243 G N 1.790 110.646 108.800 0.093 0.000 2.714 243 G HA2 0.908 4.867 3.960 -0.002 0.000 0.292 243 G HA3 0.908 4.867 3.960 -0.002 0.000 0.292 243 G C -0.143 174.791 174.900 0.058 0.000 1.308 243 G CA -0.223 44.941 45.100 0.107 0.000 0.964 243 G HN 1.491 nan 8.290 nan 0.000 0.484 244 G N -1.144 107.707 108.800 0.085 0.000 2.373 244 G HA2 0.349 4.308 3.960 -0.002 0.000 0.634 244 G HA3 0.349 4.308 3.960 -0.002 0.000 0.634 244 G C -0.979 174.007 174.900 0.144 0.000 1.267 244 G CA 0.065 45.185 45.100 0.032 0.000 1.008 244 G HN 0.937 nan 8.290 nan 0.000 0.497 245 E N -1.163 119.088 120.200 0.085 0.000 2.354 245 E HA 0.550 4.899 4.350 -0.002 0.000 0.283 245 E C -0.959 175.697 176.600 0.095 0.000 0.938 245 E CA -0.767 55.744 56.400 0.185 0.000 0.777 245 E CB 1.573 31.340 29.700 0.111 0.000 1.222 245 E HN 0.604 nan 8.360 nan 0.000 0.423 246 L N 2.946 124.279 121.223 0.182 0.000 2.325 246 L HA 0.635 4.974 4.340 -0.002 0.000 0.278 246 L C -0.666 176.148 176.870 -0.094 0.000 1.023 246 L CA -1.111 53.711 54.840 -0.030 0.000 0.811 246 L CB 1.789 43.826 42.059 -0.037 0.000 1.249 246 L HN 0.298 nan 8.230 nan 0.000 0.431 247 V N 2.582 122.337 119.914 -0.265 0.000 2.448 247 V HA 0.445 4.563 4.120 -0.002 0.000 0.295 247 V C -0.695 175.199 176.094 -0.333 0.000 1.025 247 V CA -0.442 61.766 62.300 -0.154 0.000 0.859 247 V CB 1.626 33.413 31.823 -0.060 0.000 0.988 247 V HN 0.371 nan 8.190 nan 0.000 0.431 248 F N 4.328 124.265 119.950 -0.021 0.000 2.469 248 F HA 0.716 5.242 4.527 -0.002 0.000 0.332 248 F C 0.554 176.373 175.800 0.032 0.000 1.103 248 F CA -0.687 57.298 58.000 -0.025 0.000 0.979 248 F CB 1.696 40.582 39.000 -0.189 0.000 1.137 248 F HN 0.252 nan 8.300 nan 0.000 0.463 249 R N 1.147 121.805 120.500 0.262 0.000 2.803 249 R HA 0.758 5.097 4.340 -0.002 0.000 0.276 249 R C -0.831 175.608 176.300 0.232 0.000 0.978 249 R CA -0.806 55.407 56.100 0.189 0.000 0.939 249 R CB 2.156 32.534 30.300 0.130 0.000 1.179 249 R HN 0.694 nan 8.270 nan 0.000 0.472 250 T N -1.033 113.610 114.554 0.148 0.000 2.885 250 T HA 0.229 4.578 4.350 -0.002 0.000 0.322 250 T C -0.002 174.714 174.700 0.027 0.000 1.387 250 T CA -0.404 61.776 62.100 0.132 0.000 1.041 250 T CB 1.429 70.403 68.868 0.177 0.000 1.287 250 T HN 0.452 nan 8.240 nan 0.000 0.491 251 S N 0.941 116.645 115.700 0.008 0.000 2.511 251 S HA 0.244 4.713 4.470 -0.002 0.000 0.214 251 S C 0.405 174.922 174.600 -0.138 0.000 0.997 251 S CA -0.125 58.040 58.200 -0.059 0.000 0.908 251 S CB 0.361 63.552 63.200 -0.015 0.000 0.803 251 S HN 0.592 nan 8.310 nan 0.000 0.504 252 V N 3.795 123.661 119.914 -0.080 0.000 2.439 252 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 252 V C 0.028 176.057 176.094 -0.109 0.000 1.039 252 V CA -0.828 61.440 62.300 -0.054 0.000 0.913 252 V CB 0.644 32.497 31.823 0.049 0.000 0.983 252 V HN 0.413 nan 8.190 nan 0.000 0.460 253 H N 2.828 121.923 119.070 0.042 0.000 2.562 253 H HA 0.347 4.903 4.556 -0.000 0.000 0.352 253 H C 1.262 176.604 175.328 0.024 0.000 1.125 253 H CA 0.830 56.896 56.048 0.030 0.000 1.379 253 H CB 1.389 31.161 29.762 0.016 0.000 1.464 253 H HN 1.016 nan 8.280 nan 0.000 0.563 254 G N 2.661 111.545 108.800 0.140 0.000 2.176 254 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.252 254 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.252 254 G C 0.074 175.009 174.900 0.058 0.000 1.024 254 G CA -0.161 44.986 45.100 0.079 0.000 0.755 254 G HN 0.461 nan 8.290 nan 0.000 0.507 255 L N -0.042 121.218 121.223 0.062 0.000 2.326 255 L HA 0.581 4.920 4.340 -0.002 0.000 0.278 255 L C 0.462 177.339 176.870 0.011 0.000 1.092 255 L CA -0.824 54.056 54.840 0.067 0.000 0.810 255 L CB 1.578 43.706 42.059 0.115 0.000 1.153 255 L HN -0.042 nan 8.230 nan 0.000 0.439 256 V N 4.948 124.865 119.914 0.004 0.000 2.487 256 V HA 0.430 4.548 4.120 -0.002 0.000 0.298 256 V C 0.010 176.045 176.094 -0.097 0.000 1.028 256 V CA -0.484 61.788 62.300 -0.047 0.000 0.860 256 V CB 2.132 33.944 31.823 -0.018 0.000 0.991 256 V HN 0.516 nan 8.190 nan 0.000 0.427 257 L N 3.958 125.063 121.223 -0.197 0.000 2.317 257 L HA 0.808 5.147 4.340 -0.002 0.000 0.281 257 L C 0.587 177.321 176.870 -0.226 0.000 1.024 257 L CA -0.321 54.342 54.840 -0.295 0.000 0.810 257 L CB 1.921 43.623 42.059 -0.595 0.000 1.240 257 L HN 0.775 nan 8.230 nan 0.000 0.427 258 G N 1.750 110.441 108.800 -0.181 0.000 2.452 258 G HA2 0.770 4.729 3.960 -0.002 0.000 0.324 258 G HA3 0.770 4.729 3.960 -0.002 0.000 0.324 258 G C -1.388 173.428 174.900 -0.141 0.000 1.214 258 G CA -0.390 44.627 45.100 -0.139 0.000 0.947 258 G HN 0.735 nan 8.290 nan 0.000 0.478 259 A N 1.142 123.880 122.820 -0.136 0.000 2.488 259 A HA 0.868 5.186 4.320 -0.002 0.000 0.298 259 A C -0.456 177.052 177.584 -0.127 0.000 1.044 259 A CA -0.572 51.402 52.037 -0.104 0.000 0.693 259 A CB 1.862 20.802 19.000 -0.099 0.000 1.272 259 A HN 0.789 nan 8.150 nan 0.000 0.402 260 T N 2.417 116.904 114.554 -0.112 0.000 2.886 260 T HA 0.554 4.903 4.350 -0.002 0.000 0.292 260 T C -0.585 173.952 174.700 -0.273 0.000 1.012 260 T CA -0.235 61.713 62.100 -0.253 0.000 0.982 260 T CB 1.127 69.766 68.868 -0.381 0.000 1.018 260 T HN 0.509 nan 8.240 nan 0.000 0.451 261 I N 2.987 123.382 120.570 -0.292 0.000 2.359 261 I HA 0.405 4.574 4.170 -0.002 0.000 0.294 261 I C -1.074 174.835 176.117 -0.347 0.000 0.987 261 I CA -0.796 60.396 61.300 -0.181 0.000 1.225 261 I CB 1.098 39.109 38.000 0.020 0.000 1.366 261 I HN 0.631 nan 8.210 nan 0.000 0.466 262 Y N 6.228 126.505 120.300 -0.039 0.000 2.364 262 Y HA 0.493 5.042 4.550 -0.002 0.000 0.340 262 Y C -0.300 175.580 175.900 -0.034 0.000 0.975 262 Y CA -0.726 57.352 58.100 -0.037 0.000 1.089 262 Y CB 1.551 39.981 38.460 -0.050 0.000 1.192 262 Y HN 0.295 nan 8.280 nan 0.000 0.454 263 L N 5.271 126.563 121.223 0.115 0.000 2.287 263 L HA 0.462 4.801 4.340 -0.002 0.000 0.287 263 L C -0.818 176.089 176.870 0.061 0.000 1.022 263 L CA -0.587 54.293 54.840 0.066 0.000 0.814 263 L CB 0.714 42.797 42.059 0.039 0.000 1.217 263 L HN 0.478 nan 8.230 nan 0.000 0.420 264 I N 2.395 122.988 120.570 0.039 0.000 2.392 264 I HA 0.406 4.574 4.170 -0.002 0.000 0.295 264 I C 0.902 177.030 176.117 0.019 0.000 0.985 264 I CA -0.223 61.089 61.300 0.020 0.000 1.221 264 I CB 1.422 39.417 38.000 -0.008 0.000 1.366 264 I HN 0.554 nan 8.210 nan 0.000 0.467 265 G N 3.290 112.102 108.800 0.020 0.000 2.562 265 G HA2 0.182 4.140 3.960 -0.002 0.000 0.275 265 G HA3 0.182 4.140 3.960 -0.002 0.000 0.275 265 G C 0.450 175.397 174.900 0.079 0.000 1.196 265 G CA -0.343 44.787 45.100 0.051 0.000 0.908 265 G HN 0.592 nan 8.290 nan 0.000 0.524 266 F N 0.689 120.621 119.950 -0.031 0.000 2.192 266 F HA -0.167 4.359 4.527 -0.002 0.000 0.301 266 F C 2.166 177.879 175.800 -0.144 0.000 1.079 266 F CA 2.046 59.955 58.000 -0.151 0.000 1.303 266 F CB 0.238 39.026 39.000 -0.355 0.000 1.024 266 F HN 0.437 nan 8.300 nan 0.000 0.494 267 D N -1.028 119.361 120.400 -0.017 0.000 2.319 267 D HA 0.153 4.792 4.640 -0.002 0.000 0.230 267 D C 1.780 178.052 176.300 -0.047 0.000 1.094 267 D CA 0.679 54.665 54.000 -0.024 0.000 0.856 267 D CB -0.590 40.361 40.800 0.253 0.000 0.915 267 D HN 0.402 nan 8.370 nan 0.000 0.517 268 G N -0.615 108.135 108.800 -0.082 0.000 2.179 268 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 268 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 268 G C 0.472 175.350 174.900 -0.037 0.000 0.977 268 G CA 0.489 45.545 45.100 -0.073 0.000 0.641 268 G HN 0.512 nan 8.290 nan 0.000 0.533 269 T N 1.693 116.247 114.554 -0.001 0.000 2.910 269 T HA 0.505 4.853 4.350 -0.002 0.000 0.293 269 T C 0.712 175.418 174.700 0.010 0.000 1.015 269 T CA 0.626 62.734 62.100 0.013 0.000 1.094 269 T CB 0.837 69.735 68.868 0.051 0.000 0.968 269 T HN 0.197 nan 8.240 nan 0.000 0.521 270 T N 3.626 118.189 114.554 0.015 0.000 2.769 270 T HA 0.148 4.497 4.350 -0.002 0.000 0.293 270 T C 1.465 176.192 174.700 0.045 0.000 0.931 270 T CA -0.472 61.656 62.100 0.047 0.000 1.139 270 T CB 0.693 69.614 68.868 0.088 0.000 0.881 270 T HN 0.364 nan 8.240 nan 0.000 0.532 271 V N 4.109 124.044 119.914 0.036 0.000 2.492 271 V HA 0.269 4.387 4.120 -0.002 0.000 0.241 271 V C 0.710 176.818 176.094 0.024 0.000 1.041 271 V CA 0.914 63.220 62.300 0.010 0.000 1.057 271 V CB -0.030 31.783 31.823 -0.017 0.000 0.711 271 V HN 0.723 nan 8.190 nan 0.000 0.468 272 I N -0.373 120.221 120.570 0.040 0.000 2.619 272 I HA 0.432 4.600 4.170 -0.002 0.000 0.292 272 I C -0.584 175.549 176.117 0.027 0.000 1.100 272 I CA -0.061 61.255 61.300 0.026 0.000 1.043 272 I CB 2.441 40.448 38.000 0.013 0.000 1.239 272 I HN 0.046 nan 8.210 nan 0.000 0.420 273 T N 5.701 120.244 114.554 -0.018 0.000 2.840 273 T HA 0.576 4.925 4.350 -0.002 0.000 0.287 273 T C -1.001 173.598 174.700 -0.169 0.000 0.991 273 T CA -0.667 61.350 62.100 -0.139 0.000 0.964 273 T CB 0.687 69.517 68.868 -0.064 0.000 0.954 273 T HN 0.417 nan 8.240 nan 0.000 0.438 274 R N 3.325 123.683 120.500 -0.237 0.000 2.483 274 R HA 0.598 4.937 4.340 -0.002 0.000 0.303 274 R C -0.281 175.894 176.300 -0.208 0.000 0.987 274 R CA -0.689 55.311 56.100 -0.168 0.000 0.881 274 R CB 1.541 31.782 30.300 -0.098 0.000 1.177 274 R HN 0.847 nan 8.270 nan 0.000 0.451 275 A N 2.790 125.505 122.820 -0.176 0.000 2.491 275 A HA 0.188 4.507 4.320 -0.002 0.000 0.261 275 A C 1.086 178.564 177.584 -0.177 0.000 1.101 275 A CA -0.186 51.748 52.037 -0.172 0.000 0.772 275 A CB 0.367 19.289 19.000 -0.129 0.000 1.043 275 A HN 0.526 nan 8.150 nan 0.000 0.501 276 V N 1.992 121.773 119.914 -0.223 0.000 2.949 276 V HA 0.350 4.469 4.120 -0.002 0.000 0.245 276 V C 1.109 177.017 176.094 -0.310 0.000 1.086 276 V CA 1.702 63.806 62.300 -0.325 0.000 1.097 276 V CB -0.141 31.360 31.823 -0.536 0.000 0.762 276 V HN 1.191 nan 8.190 nan 0.000 0.470 277 A N -0.272 122.402 122.820 -0.243 0.000 2.485 277 A HA 0.818 5.137 4.320 -0.002 0.000 0.285 277 A C -0.714 176.773 177.584 -0.161 0.000 1.045 277 A CA 0.209 52.128 52.037 -0.197 0.000 0.792 277 A CB 1.047 19.917 19.000 -0.217 0.000 1.307 277 A HN 0.412 nan 8.150 nan 0.000 0.406 278 A N 2.270 125.014 122.820 -0.126 0.000 2.337 278 A HA 0.789 5.108 4.320 -0.002 0.000 0.331 278 A C 0.343 177.872 177.584 -0.091 0.000 1.137 278 A CA -0.118 51.858 52.037 -0.101 0.000 0.807 278 A CB 0.316 19.268 19.000 -0.079 0.000 1.250 278 A HN 2.299 nan 8.150 nan 0.000 0.468 279 N N 1.012 119.665 118.700 -0.079 0.000 2.558 279 N HA -0.226 4.513 4.740 -0.002 0.000 0.302 279 N C -0.901 174.562 175.510 -0.079 0.000 1.322 279 N CA 1.037 54.047 53.050 -0.067 0.000 0.687 279 N CB -0.373 38.087 38.487 -0.044 0.000 0.992 279 N HN 0.776 nan 8.380 nan 0.000 0.524 280 N N 2.525 121.165 118.700 -0.099 0.000 2.621 280 N HA 0.309 5.047 4.740 -0.002 0.000 0.271 280 N C -0.375 175.066 175.510 -0.114 0.000 1.181 280 N CA 0.147 53.129 53.050 -0.113 0.000 0.805 280 N CB 1.011 39.402 38.487 -0.160 0.000 1.351 280 N HN 0.581 nan 8.380 nan 0.000 0.539 281 G N 2.359 111.116 108.800 -0.070 0.000 2.398 281 G HA2 0.366 4.324 3.960 -0.002 0.000 0.246 281 G HA3 0.366 4.324 3.960 -0.002 0.000 0.246 281 G C -0.022 174.845 174.900 -0.054 0.000 1.289 281 G CA -0.116 44.955 45.100 -0.049 0.000 0.869 281 G HN 0.541 nan 8.290 nan 0.000 0.543 282 L N 1.911 123.107 121.223 -0.044 0.000 2.295 282 L HA 0.348 4.686 4.340 -0.002 0.000 0.285 282 L C 0.432 177.307 176.870 0.008 0.000 1.035 282 L CA -0.700 54.122 54.840 -0.029 0.000 0.806 282 L CB 1.734 43.770 42.059 -0.039 0.000 1.214 282 L HN 0.393 nan 8.230 nan 0.000 0.426 283 T N 0.687 115.251 114.554 0.018 0.000 2.882 283 T HA 0.221 4.569 4.350 -0.002 0.000 0.287 283 T C 0.326 175.033 174.700 0.012 0.000 0.992 283 T CA -0.459 61.659 62.100 0.030 0.000 1.076 283 T CB 1.265 70.155 68.868 0.036 0.000 0.961 283 T HN 0.483 nan 8.240 nan 0.000 0.490 284 T N 2.272 116.816 114.554 -0.018 0.000 2.919 284 T HA 0.420 4.769 4.350 -0.002 0.000 0.302 284 T C 1.440 176.137 174.700 -0.005 0.000 1.031 284 T CA 0.690 62.745 62.100 -0.075 0.000 1.127 284 T CB 0.448 69.171 68.868 -0.241 0.000 0.952 284 T HN 1.006 nan 8.240 nan 0.000 0.540 285 G N 2.834 111.635 108.800 0.002 0.000 2.203 285 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.263 285 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.263 285 G C 0.200 175.118 174.900 0.030 0.000 1.012 285 G CA 0.380 45.492 45.100 0.021 0.000 0.749 285 G HN 0.914 nan 8.290 nan 0.000 0.512 286 T N -0.222 114.354 114.554 0.036 0.000 2.883 286 T HA 0.488 4.837 4.350 -0.002 0.000 0.301 286 T C -0.890 173.840 174.700 0.050 0.000 1.158 286 T CA -0.846 61.277 62.100 0.039 0.000 1.007 286 T CB 1.874 70.763 68.868 0.036 0.000 1.186 286 T HN 0.073 nan 8.240 nan 0.000 0.499 287 D N 2.213 122.641 120.400 0.046 0.000 2.425 287 D HA 0.173 4.812 4.640 -0.002 0.000 0.247 287 D C -0.314 176.024 176.300 0.064 0.000 1.147 287 D CA 0.311 54.343 54.000 0.055 0.000 0.879 287 D CB 0.348 41.172 40.800 0.040 0.000 1.179 287 D HN 0.379 nan 8.370 nan 0.000 0.456 288 N N 1.692 120.449 118.700 0.096 0.000 2.476 288 N HA 0.281 5.019 4.740 -0.002 0.000 0.257 288 N C -0.597 174.997 175.510 0.140 0.000 0.970 288 N CA -0.478 52.631 53.050 0.099 0.000 0.938 288 N CB 1.282 39.825 38.487 0.093 0.000 1.144 288 N HN 0.162 nan 8.380 nan 0.000 0.500 289 L N 1.726 123.003 121.223 0.091 0.000 2.326 289 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 289 L C 0.108 177.040 176.870 0.104 0.000 1.092 289 L CA -0.167 54.731 54.840 0.095 0.000 0.810 289 L CB 0.898 42.992 42.059 0.058 0.000 1.153 289 L HN 0.466 nan 8.230 nan 0.000 0.439 290 M N 5.603 125.294 119.600 0.153 0.000 1.987 290 M HA 0.397 4.875 4.480 -0.002 0.000 0.298 290 M C -2.617 173.756 176.300 0.121 0.000 0.892 290 M CA -1.608 53.758 55.300 0.111 0.000 0.885 290 M CB 1.595 34.334 32.600 0.231 0.000 1.469 290 M HN 0.198 nan 8.290 nan 0.000 0.389 291 P HA 0.323 nan 4.420 nan 0.000 0.276 291 P C -1.354 175.954 177.300 0.012 0.000 1.244 291 P CA -0.038 63.127 63.100 0.108 0.000 0.801 291 P CB 0.505 32.233 31.700 0.047 0.000 1.006 292 F N 1.316 121.281 119.950 0.024 0.000 2.427 292 F HA 0.371 4.897 4.527 -0.002 0.000 0.348 292 F C 0.775 176.588 175.800 0.021 0.000 1.125 292 F CA -0.141 57.874 58.000 0.024 0.000 0.989 292 F CB 0.971 39.994 39.000 0.037 0.000 1.165 292 F HN 0.127 nan 8.300 nan 0.000 0.442 293 N N 5.339 124.099 118.700 0.100 0.000 2.679 293 N HA 0.248 4.986 4.740 -0.002 0.000 0.302 293 N C -1.120 174.427 175.510 0.062 0.000 1.941 293 N CA -0.053 53.043 53.050 0.075 0.000 0.875 293 N CB 1.121 39.628 38.487 0.033 0.000 1.278 293 N HN 0.436 nan 8.380 nan 0.000 0.490 294 L N 0.916 122.197 121.223 0.096 0.000 2.289 294 L HA 0.543 4.882 4.340 -0.002 0.000 0.285 294 L C -0.039 176.879 176.870 0.080 0.000 1.049 294 L CA -0.786 54.098 54.840 0.074 0.000 0.804 294 L CB 1.743 43.858 42.059 0.093 0.000 1.195 294 L HN -0.205 nan 8.230 nan 0.000 0.428 295 V N 4.810 124.763 119.914 0.064 0.000 2.444 295 V HA 0.394 4.512 4.120 -0.002 0.000 0.294 295 V C -0.260 175.872 176.094 0.064 0.000 1.022 295 V CA -0.377 61.971 62.300 0.081 0.000 0.850 295 V CB 2.124 33.992 31.823 0.076 0.000 0.992 295 V HN 0.461 nan 8.190 nan 0.000 0.426 296 I N 8.520 129.136 120.570 0.075 0.000 2.328 296 I HA 0.422 4.591 4.170 -0.002 0.000 0.287 296 I C -2.125 174.032 176.117 0.067 0.000 1.012 296 I CA -1.874 59.460 61.300 0.057 0.000 1.195 296 I CB 1.946 39.974 38.000 0.047 0.000 1.350 296 I HN 0.438 nan 8.210 nan 0.000 0.464 297 P HA 0.138 nan 4.420 nan 0.000 0.274 297 P C 0.645 177.970 177.300 0.042 0.000 1.231 297 P CA -0.228 62.899 63.100 0.045 0.000 0.790 297 P CB 0.805 32.522 31.700 0.028 0.000 0.951 298 T N 1.059 115.640 114.554 0.044 0.000 2.653 298 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 298 T C 1.608 176.323 174.700 0.025 0.000 1.035 298 T CA 2.115 64.238 62.100 0.039 0.000 1.154 298 T CB -0.912 67.981 68.868 0.043 0.000 0.862 298 T HN 0.646 nan 8.240 nan 0.000 0.441 299 N N 1.361 120.075 118.700 0.023 0.000 2.443 299 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 299 N C 1.393 176.913 175.510 0.017 0.000 1.037 299 N CA 1.001 54.063 53.050 0.020 0.000 0.896 299 N CB -0.211 38.287 38.487 0.019 0.000 0.959 299 N HN 0.510 nan 8.380 nan 0.000 0.442 300 E N 0.192 120.401 120.200 0.016 0.000 2.371 300 E HA 0.155 4.503 4.350 -0.002 0.000 0.194 300 E C 0.173 176.775 176.600 0.003 0.000 1.012 300 E CA 0.089 56.495 56.400 0.011 0.000 0.860 300 E CB 0.210 29.918 29.700 0.013 0.000 0.811 300 E HN 0.439 nan 8.360 nan 0.000 0.502 301 I N 2.366 122.936 120.570 -0.001 0.000 2.260 301 I HA -0.024 4.144 4.170 -0.002 0.000 0.297 301 I C 1.408 177.498 176.117 -0.045 0.000 1.143 301 I CA -0.057 61.230 61.300 -0.021 0.000 1.271 301 I CB 0.707 38.699 38.000 -0.013 0.000 1.461 301 I HN 0.036 nan 8.210 nan 0.000 0.530 302 T N 1.612 116.126 114.554 -0.067 0.000 3.055 302 T HA -0.008 4.341 4.350 -0.002 0.000 0.265 302 T C 0.527 175.069 174.700 -0.263 0.000 1.111 302 T CA 0.309 62.360 62.100 -0.082 0.000 1.118 302 T CB -0.076 68.771 68.868 -0.036 0.000 0.909 302 T HN 0.693 nan 8.240 nan 0.000 0.501 303 Q N -0.577 119.006 119.800 -0.361 0.000 2.522 303 Q HA 0.551 4.889 4.340 -0.002 0.000 0.285 303 Q C -3.480 172.395 176.000 -0.209 0.000 0.982 303 Q CA -2.573 52.889 55.803 -0.570 0.000 0.805 303 Q CB 0.818 28.741 28.738 -1.358 0.000 1.457 303 Q HN -0.120 nan 8.270 nan 0.000 0.394 304 P HA -0.020 nan 4.420 nan 0.000 0.261 304 P C -0.590 176.740 177.300 0.051 0.000 1.173 304 P CA 0.220 63.345 63.100 0.042 0.000 0.760 304 P CB 0.250 32.065 31.700 0.193 0.000 0.783 305 I N 3.143 123.734 120.570 0.036 0.000 2.441 305 I HA 0.074 4.243 4.170 -0.002 0.000 0.287 305 I C 1.531 177.688 176.117 0.066 0.000 1.049 305 I CA 0.675 61.999 61.300 0.040 0.000 1.381 305 I CB 0.407 38.422 38.000 0.025 0.000 1.409 305 I HN 0.350 nan 8.210 nan 0.000 0.523 306 T N 3.287 117.878 114.554 0.063 0.000 2.955 306 T HA 0.129 4.478 4.350 -0.002 0.000 0.251 306 T C 0.444 175.153 174.700 0.015 0.000 1.002 306 T CA 0.291 62.435 62.100 0.073 0.000 0.970 306 T CB 0.361 69.308 68.868 0.132 0.000 1.091 306 T HN 0.806 nan 8.240 nan 0.000 0.495 307 S N 0.101 115.799 115.700 -0.004 0.000 2.588 307 S HA 0.720 5.189 4.470 -0.002 0.000 0.269 307 S C -1.489 173.104 174.600 -0.012 0.000 1.157 307 S CA -0.943 57.242 58.200 -0.026 0.000 0.824 307 S CB 1.843 65.030 63.200 -0.022 0.000 1.126 307 S HN 0.273 nan 8.310 nan 0.000 0.464 308 I N 1.220 121.788 120.570 -0.003 0.000 2.545 308 I HA 0.711 4.880 4.170 -0.002 0.000 0.292 308 I C -1.331 174.775 176.117 -0.018 0.000 1.040 308 I CA -0.700 60.613 61.300 0.022 0.000 1.068 308 I CB 1.741 39.776 38.000 0.057 0.000 1.251 308 I HN 1.016 nan 8.210 nan 0.000 0.424 309 K N 6.360 126.713 120.400 -0.079 0.000 2.477 309 K HA 0.659 4.978 4.320 -0.002 0.000 0.255 309 K C -2.026 174.399 176.600 -0.292 0.000 0.952 309 K CA -0.967 55.150 56.287 -0.284 0.000 0.826 309 K CB 2.440 34.845 32.500 -0.159 0.000 1.331 309 K HN 0.467 nan 8.250 nan 0.000 0.437 310 L N 1.106 121.974 121.223 -0.593 0.000 2.349 310 L HA 0.437 4.775 4.340 -0.002 0.000 0.278 310 L C -1.186 175.620 176.870 -0.107 0.000 0.996 310 L CA -0.003 54.660 54.840 -0.296 0.000 0.825 310 L CB 1.768 43.609 42.059 -0.363 0.000 1.243 310 L HN 0.778 nan 8.230 nan 0.000 0.412 311 E N 5.143 125.382 120.200 0.066 0.000 2.214 311 E HA 0.574 4.922 4.350 -0.002 0.000 0.274 311 E C -1.138 175.507 176.600 0.076 0.000 0.977 311 E CA -0.612 55.848 56.400 0.100 0.000 0.827 311 E CB 2.326 32.151 29.700 0.208 0.000 1.130 311 E HN 0.541 nan 8.360 nan 0.000 0.394 312 I N 2.256 122.872 120.570 0.077 0.000 2.466 312 I HA 0.261 4.429 4.170 -0.002 0.000 0.289 312 I C -0.788 175.341 176.117 0.021 0.000 1.026 312 I CA -1.006 60.311 61.300 0.029 0.000 1.078 312 I CB 1.905 39.934 38.000 0.049 0.000 1.249 312 I HN 0.171 nan 8.210 nan 0.000 0.429 313 V N 4.205 124.106 119.914 -0.022 0.000 2.427 313 V HA 0.492 4.611 4.120 -0.002 0.000 0.286 313 V C 0.023 176.102 176.094 -0.024 0.000 1.034 313 V CA -0.403 61.897 62.300 -0.001 0.000 0.893 313 V CB 1.487 33.312 31.823 0.003 0.000 0.982 313 V HN 0.731 nan 8.190 nan 0.000 0.452 314 T N 3.677 118.256 114.554 0.042 0.000 2.809 314 T HA 0.657 5.005 4.350 -0.002 0.000 0.284 314 T C -0.136 174.653 174.700 0.148 0.000 0.992 314 T CA -0.519 61.639 62.100 0.098 0.000 0.957 314 T CB 1.397 70.385 68.868 0.201 0.000 0.942 314 T HN 0.931 nan 8.240 nan 0.000 0.439 315 S N 2.622 118.400 115.700 0.131 0.000 2.627 315 S HA 0.785 5.253 4.470 -0.002 0.000 0.283 315 S C -1.216 173.492 174.600 0.180 0.000 1.127 315 S CA -1.126 57.182 58.200 0.181 0.000 0.863 315 S CB 2.350 65.630 63.200 0.134 0.000 1.121 315 S HN 0.559 nan 8.310 nan 0.000 0.479 316 K N 0.156 120.694 120.400 0.230 0.000 2.316 316 K HA 0.566 4.885 4.320 -0.002 0.000 0.251 316 K C 0.652 177.274 176.600 0.037 0.000 0.934 316 K CA -0.660 55.684 56.287 0.095 0.000 0.802 316 K CB 1.850 34.353 32.500 0.006 0.000 1.171 316 K HN 0.640 nan 8.250 nan 0.000 0.426 317 S N 1.230 116.934 115.700 0.007 0.000 2.354 317 S HA -0.163 4.306 4.470 -0.002 0.000 0.219 317 S C 1.521 176.091 174.600 -0.049 0.000 1.035 317 S CA 1.613 59.810 58.200 -0.004 0.000 1.037 317 S CB -0.357 62.842 63.200 -0.001 0.000 0.956 317 S HN 0.888 nan 8.310 nan 0.000 0.428 318 G N 0.534 109.276 108.800 -0.097 0.000 2.707 318 G HA2 0.376 4.335 3.960 -0.002 0.000 0.204 318 G HA3 0.376 4.335 3.960 -0.002 0.000 0.204 318 G C 0.577 175.298 174.900 -0.299 0.000 1.435 318 G CA 0.424 45.439 45.100 -0.142 0.000 0.890 318 G HN 1.299 nan 8.290 nan 0.000 0.552 319 G N -2.378 106.120 108.800 -0.504 0.000 2.788 319 G HA2 0.289 4.248 3.960 -0.002 0.000 0.686 319 G HA3 0.289 4.248 3.960 -0.002 0.000 0.686 319 G C -0.745 173.860 174.900 -0.492 0.000 1.147 319 G CA 0.171 44.590 45.100 -1.135 0.000 0.755 319 G HN 0.716 nan 8.290 nan 0.000 0.634 320 Q N -0.449 119.180 119.800 -0.284 0.000 2.834 320 Q HA 0.796 5.134 4.340 -0.002 0.000 0.381 320 Q C 1.521 177.643 176.000 0.202 0.000 0.691 320 Q CA 0.049 55.869 55.803 0.029 0.000 0.899 320 Q CB 0.598 29.328 28.738 -0.013 0.000 1.163 320 Q HN 1.469 nan 8.270 nan 0.000 0.475 321 A N 0.406 123.296 122.820 0.117 0.000 1.889 321 A HA 0.226 4.544 4.320 -0.002 0.000 0.209 321 A C 0.857 178.509 177.584 0.113 0.000 1.315 321 A CA 1.469 53.570 52.037 0.107 0.000 0.611 321 A CB -1.264 17.771 19.000 0.058 0.000 0.950 321 A HN 0.507 nan 8.150 nan 0.000 0.477 322 G N -0.991 107.850 108.800 0.069 0.000 2.350 322 G HA2 0.458 4.416 3.960 -0.002 0.000 0.306 322 G HA3 0.458 4.416 3.960 -0.002 0.000 0.306 322 G C -0.576 174.356 174.900 0.054 0.000 1.094 322 G CA -0.049 45.085 45.100 0.057 0.000 0.953 322 G HN 0.320 nan 8.290 nan 0.000 0.420 323 D N 0.627 121.074 120.400 0.078 0.000 2.473 323 D HA 0.036 4.674 4.640 -0.002 0.000 0.242 323 D C 0.345 176.676 176.300 0.052 0.000 1.106 323 D CA 0.189 54.223 54.000 0.057 0.000 0.854 323 D CB 0.354 41.185 40.800 0.052 0.000 1.192 323 D HN 0.344 nan 8.370 nan 0.000 0.503 324 Q N 0.780 120.611 119.800 0.051 0.000 2.499 324 Q HA -0.185 4.153 4.340 -0.002 0.000 0.262 324 Q C -0.343 175.677 176.000 0.034 0.000 1.328 324 Q CA 0.780 56.589 55.803 0.011 0.000 0.794 324 Q CB -1.425 27.301 28.738 -0.019 0.000 0.888 324 Q HN 0.445 nan 8.270 nan 0.000 0.305 325 M N 1.023 120.660 119.600 0.063 0.000 2.157 325 M HA 0.540 5.019 4.480 -0.002 0.000 0.354 325 M C 0.275 176.627 176.300 0.086 0.000 1.170 325 M CA -0.433 54.953 55.300 0.143 0.000 1.060 325 M CB 1.799 34.568 32.600 0.282 0.000 1.615 325 M HN 0.483 nan 8.290 nan 0.000 0.460 326 S N 3.046 118.815 115.700 0.115 0.000 2.541 326 S HA 0.866 5.334 4.470 -0.002 0.000 0.280 326 S C -1.459 173.274 174.600 0.222 0.000 1.112 326 S CA -0.837 57.387 58.200 0.041 0.000 0.925 326 S CB 1.736 64.910 63.200 -0.044 0.000 1.067 326 S HN 0.968 nan 8.310 nan 0.000 0.479 327 W N 0.193 121.678 121.300 0.308 0.000 3.118 327 W HA 0.722 5.380 4.660 -0.003 0.000 0.328 327 W C -1.221 175.430 176.519 0.221 0.000 1.239 327 W CA -0.875 56.616 57.345 0.244 0.000 1.176 327 W CB 1.254 30.876 29.460 0.269 0.000 1.433 327 W HN 0.707 nan 8.180 nan 0.000 0.562 328 S N 1.056 117.114 115.700 0.596 0.000 2.475 328 S HA 0.806 5.275 4.470 -0.002 0.000 0.298 328 S C -0.722 174.155 174.600 0.462 0.000 1.119 328 S CA -0.224 58.224 58.200 0.414 0.000 1.085 328 S CB 1.003 64.322 63.200 0.200 0.000 1.028 328 S HN 0.831 nan 8.310 nan 0.000 0.489 329 A N 4.467 127.507 122.820 0.366 0.000 2.414 329 A HA 0.871 5.190 4.320 -0.002 0.000 0.306 329 A C -0.603 176.966 177.584 -0.024 0.000 1.054 329 A CA -0.782 51.236 52.037 -0.032 0.000 0.724 329 A CB 1.443 20.399 19.000 -0.075 0.000 1.267 329 A HN 0.745 nan 8.150 nan 0.000 0.418 330 R N 0.764 121.161 120.500 -0.172 0.000 2.651 330 R HA 0.682 5.021 4.340 -0.002 0.000 0.278 330 R C -0.582 175.643 176.300 -0.125 0.000 1.010 330 R CA 0.337 56.386 56.100 -0.085 0.000 0.896 330 R CB 2.194 32.467 30.300 -0.045 0.000 1.211 330 R HN 2.074 nan 8.270 nan 0.000 0.456 331 G N 0.914 109.660 108.800 -0.089 0.000 2.333 331 G HA2 0.094 4.052 3.960 -0.002 0.000 0.330 331 G HA3 0.094 4.052 3.960 -0.002 0.000 0.330 331 G C -1.717 173.113 174.900 -0.117 0.000 1.465 331 G CA -0.638 44.406 45.100 -0.092 0.000 0.996 331 G HN 0.568 nan 8.290 nan 0.000 0.655 332 S N -0.543 115.084 115.700 -0.121 0.000 2.566 332 S HA 0.882 5.351 4.470 -0.002 0.000 0.298 332 S C -0.279 174.205 174.600 -0.193 0.000 1.083 332 S CA -0.961 57.139 58.200 -0.167 0.000 0.978 332 S CB 2.089 65.210 63.200 -0.131 0.000 1.073 332 S HN 0.770 nan 8.310 nan 0.000 0.491 333 L N 0.910 121.979 121.223 -0.256 0.000 2.319 333 L HA 0.886 5.224 4.340 -0.002 0.000 0.267 333 L C -0.261 176.519 176.870 -0.150 0.000 1.011 333 L CA -1.130 53.553 54.840 -0.262 0.000 0.818 333 L CB 1.782 43.602 42.059 -0.399 0.000 1.316 333 L HN 0.846 nan 8.230 nan 0.000 0.432 334 A N 1.667 124.436 122.820 -0.086 0.000 2.330 334 A HA 0.720 5.039 4.320 -0.002 0.000 0.313 334 A C -0.894 176.696 177.584 0.009 0.000 1.124 334 A CA -0.471 51.549 52.037 -0.027 0.000 0.774 334 A CB 1.496 20.486 19.000 -0.017 0.000 1.198 334 A HN 0.369 nan 8.150 nan 0.000 0.465 335 V N 2.834 122.784 119.914 0.060 0.000 2.328 335 V HA 0.402 4.521 4.120 -0.002 0.000 0.278 335 V C 0.108 176.251 176.094 0.081 0.000 1.021 335 V CA -0.225 62.130 62.300 0.093 0.000 0.838 335 V CB 1.181 33.094 31.823 0.149 0.000 0.999 335 V HN 0.871 nan 8.190 nan 0.000 0.447 336 T N 7.026 121.568 114.554 -0.019 0.000 2.743 336 T HA 0.485 4.833 4.350 -0.002 0.000 0.292 336 T C -0.023 174.531 174.700 -0.243 0.000 0.972 336 T CA -0.149 61.879 62.100 -0.120 0.000 0.967 336 T CB 0.654 69.433 68.868 -0.150 0.000 0.926 336 T HN 0.616 nan 8.240 nan 0.000 0.459 337 I N 1.843 122.324 120.570 -0.148 0.000 2.312 337 I HA 0.407 4.575 4.170 -0.002 0.000 0.290 337 I C -0.245 175.788 176.117 -0.139 0.000 1.008 337 I CA -0.804 60.405 61.300 -0.151 0.000 1.226 337 I CB 0.691 38.708 38.000 0.027 0.000 1.371 337 I HN 0.546 nan 8.210 nan 0.000 0.468 338 H N 5.349 124.444 119.070 0.043 0.000 2.886 338 H HA 0.133 4.687 4.556 -0.003 0.000 0.329 338 H C 1.477 176.817 175.328 0.020 0.000 1.044 338 H CA 1.062 57.126 56.048 0.027 0.000 1.456 338 H CB 0.868 30.642 29.762 0.020 0.000 1.464 338 H HN 1.027 nan 8.280 nan 0.000 0.573 339 G N 2.675 111.556 108.800 0.134 0.000 2.180 339 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.263 339 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.263 339 G C 1.553 176.504 174.900 0.085 0.000 0.989 339 G CA 0.838 45.986 45.100 0.080 0.000 0.692 339 G HN 0.867 nan 8.290 nan 0.000 0.526 340 G N 0.121 108.961 108.800 0.065 0.000 2.450 340 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.220 340 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.220 340 G C 1.329 176.261 174.900 0.053 0.000 1.130 340 G CA 1.305 46.438 45.100 0.056 0.000 0.760 340 G HN 0.519 nan 8.290 nan 0.000 0.557 341 N N -0.863 117.861 118.700 0.041 0.000 2.336 341 N HA 0.061 4.800 4.740 -0.002 0.000 0.189 341 N C -0.276 175.262 175.510 0.046 0.000 1.113 341 N CA -0.475 52.586 53.050 0.019 0.000 0.858 341 N CB -0.113 38.362 38.487 -0.020 0.000 0.970 341 N HN 0.429 nan 8.380 nan 0.000 0.471 342 Y N 2.699 122.981 120.300 -0.029 0.000 2.605 342 Y HA 0.142 4.690 4.550 -0.002 0.000 0.336 342 Y C -2.104 173.772 175.900 -0.041 0.000 1.111 342 Y CA -2.014 56.064 58.100 -0.037 0.000 1.422 342 Y CB 0.499 38.929 38.460 -0.050 0.000 1.193 342 Y HN 0.004 nan 8.280 nan 0.000 0.526 343 P HA 0.080 nan 4.420 nan 0.000 0.260 343 P C 0.524 177.747 177.300 -0.128 0.000 1.185 343 P CA 1.943 64.895 63.100 -0.247 0.000 0.763 343 P CB 0.483 31.986 31.700 -0.329 0.000 0.776 344 G N 3.276 112.093 108.800 0.027 0.000 2.313 344 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.215 344 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.215 344 G C 1.208 176.225 174.900 0.196 0.000 1.023 344 G CA 0.328 45.506 45.100 0.129 0.000 0.626 344 G HN 0.610 nan 8.290 nan 0.000 0.503 345 A N -0.207 122.712 122.820 0.164 0.000 1.969 345 A HA 0.538 4.857 4.320 -0.002 0.000 0.218 345 A C 2.185 179.891 177.584 0.203 0.000 1.169 345 A CA 2.043 54.138 52.037 0.098 0.000 0.635 345 A CB -0.196 18.840 19.000 0.061 0.000 0.810 345 A HN 0.978 nan 8.150 nan 0.000 0.445 346 L N -3.784 117.542 121.223 0.171 0.000 3.316 346 L HA 0.202 4.541 4.340 -0.002 0.000 0.300 346 L C 2.055 179.053 176.870 0.214 0.000 1.128 346 L CA 0.194 55.133 54.840 0.164 0.000 1.111 346 L CB 0.064 42.201 42.059 0.130 0.000 1.687 346 L HN 0.294 nan 8.230 nan 0.000 0.594 347 R N 1.745 122.341 120.500 0.159 0.000 2.072 347 R HA 0.076 4.414 4.340 -0.002 0.000 0.221 347 R C -1.768 174.598 176.300 0.110 0.000 1.166 347 R CA 0.710 56.868 56.100 0.097 0.000 0.917 347 R CB -0.914 29.399 30.300 0.021 0.000 0.815 347 R HN 0.020 nan 8.270 nan 0.000 0.444 348 P HA 0.122 nan 4.420 nan 0.000 0.275 348 P C -1.303 176.110 177.300 0.188 0.000 1.227 348 P CA 0.146 63.294 63.100 0.081 0.000 0.781 348 P CB 1.504 33.230 31.700 0.043 0.000 0.906 349 V N 3.320 123.350 119.914 0.193 0.000 2.588 349 V HA 0.386 4.505 4.120 -0.002 0.000 0.304 349 V C 0.084 176.254 176.094 0.126 0.000 1.042 349 V CA -0.287 62.120 62.300 0.179 0.000 0.877 349 V CB 2.234 34.183 31.823 0.209 0.000 0.996 349 V HN 0.467 nan 8.190 nan 0.000 0.425 350 T N 6.058 120.659 114.554 0.079 0.000 2.770 350 T HA 0.627 4.976 4.350 -0.002 0.000 0.283 350 T C -0.610 174.123 174.700 0.055 0.000 0.988 350 T CA -0.279 61.877 62.100 0.094 0.000 0.957 350 T CB 0.905 69.852 68.868 0.131 0.000 0.930 350 T HN 0.233 nan 8.240 nan 0.000 0.443 351 L N 4.115 125.343 121.223 0.008 0.000 2.282 351 L HA 0.551 4.890 4.340 -0.002 0.000 0.288 351 L C -0.344 176.533 176.870 0.012 0.000 1.033 351 L CA -0.419 54.388 54.840 -0.056 0.000 0.807 351 L CB 1.678 43.671 42.059 -0.110 0.000 1.209 351 L HN 0.383 nan 8.230 nan 0.000 0.423 352 V N 3.425 123.355 119.914 0.027 0.000 2.326 352 V HA 0.749 4.868 4.120 -0.002 0.000 0.281 352 V C 0.095 176.267 176.094 0.130 0.000 1.015 352 V CA -0.669 61.695 62.300 0.108 0.000 0.823 352 V CB 1.258 33.208 31.823 0.211 0.000 1.009 352 V HN 0.829 nan 8.190 nan 0.000 0.436 353 A N 5.579 128.472 122.820 0.122 0.000 2.317 353 A HA 0.914 5.233 4.320 -0.002 0.000 0.327 353 A C -0.896 176.921 177.584 0.389 0.000 1.178 353 A CA -0.483 51.661 52.037 0.179 0.000 0.817 353 A CB 0.842 19.922 19.000 0.132 0.000 1.189 353 A HN 0.976 nan 8.150 nan 0.000 0.489 354 Y N -0.012 120.483 120.300 0.325 0.000 2.524 354 Y HA 0.795 5.343 4.550 -0.002 0.000 0.344 354 Y C -0.309 175.660 175.900 0.114 0.000 1.012 354 Y CA -0.944 57.317 58.100 0.268 0.000 1.068 354 Y CB 1.363 39.917 38.460 0.157 0.000 1.249 354 Y HN 0.850 nan 8.280 nan 0.000 0.468 355 E N 0.803 121.018 120.200 0.025 0.000 2.412 355 E HA 0.565 4.914 4.350 -0.002 0.000 0.279 355 E C -0.557 175.995 176.600 -0.080 0.000 0.984 355 E CA -1.287 55.008 56.400 -0.175 0.000 0.788 355 E CB 1.521 30.881 29.700 -0.566 0.000 1.277 355 E HN 0.581 nan 8.360 nan 0.000 0.455 356 R N -0.895 119.570 120.500 -0.058 0.000 3.989 356 R HA -0.102 4.237 4.340 -0.002 0.000 0.377 356 R C -0.441 175.874 176.300 0.025 0.000 1.158 356 R CA 0.856 56.939 56.100 -0.028 0.000 1.035 356 R CB -2.820 27.445 30.300 -0.057 0.000 1.557 356 R HN 0.485 nan 8.270 nan 0.000 0.551 357 V N 1.415 121.378 119.914 0.082 0.000 2.614 357 V HA 0.434 4.553 4.120 -0.002 0.000 0.291 357 V C 1.453 177.582 176.094 0.058 0.000 1.049 357 V CA -0.036 62.311 62.300 0.078 0.000 1.038 357 V CB 1.528 33.416 31.823 0.108 0.000 0.980 357 V HN 0.365 nan 8.190 nan 0.000 0.481 358 A N 3.878 126.717 122.820 0.031 0.000 2.511 358 A HA 0.322 4.640 4.320 -0.002 0.000 0.242 358 A C 0.767 178.370 177.584 0.031 0.000 1.069 358 A CA -0.001 52.050 52.037 0.024 0.000 0.763 358 A CB -0.303 18.705 19.000 0.014 0.000 1.001 358 A HN 0.866 nan 8.150 nan 0.000 0.498 359 T N 1.870 116.443 114.554 0.032 0.000 2.908 359 T HA 0.401 4.750 4.350 -0.002 0.000 0.301 359 T C 1.543 176.259 174.700 0.026 0.000 1.019 359 T CA 1.612 63.733 62.100 0.036 0.000 1.152 359 T CB 0.411 69.296 68.868 0.027 0.000 0.966 359 T HN 2.025 nan 8.240 nan 0.000 0.540 360 G N 2.715 111.533 108.800 0.030 0.000 2.195 360 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.246 360 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.246 360 G C 0.378 175.284 174.900 0.009 0.000 0.984 360 G CA 0.110 45.222 45.100 0.019 0.000 0.633 360 G HN 1.131 nan 8.290 nan 0.000 0.525 361 S N -0.698 115.004 115.700 0.004 0.000 2.632 361 S HA 0.719 5.187 4.470 -0.002 0.000 0.267 361 S C 0.147 174.727 174.600 -0.034 0.000 1.276 361 S CA -0.265 57.926 58.200 -0.014 0.000 0.998 361 S CB 2.489 65.679 63.200 -0.017 0.000 0.953 361 S HN 0.984 nan 8.310 nan 0.000 0.547 362 V N 1.895 121.782 119.914 -0.045 0.000 2.394 362 V HA 0.352 4.470 4.120 -0.002 0.000 0.282 362 V C -0.264 175.767 176.094 -0.106 0.000 1.031 362 V CA -0.756 61.507 62.300 -0.062 0.000 0.881 362 V CB 1.303 33.103 31.823 -0.038 0.000 0.982 362 V HN 0.775 nan 8.190 nan 0.000 0.451 363 V N 4.616 124.428 119.914 -0.169 0.000 2.364 363 V HA 0.310 4.429 4.120 -0.002 0.000 0.272 363 V C 0.478 176.488 176.094 -0.139 0.000 1.036 363 V CA -0.085 62.082 62.300 -0.221 0.000 0.880 363 V CB 1.645 33.202 31.823 -0.445 0.000 0.991 363 V HN 0.970 nan 8.190 nan 0.000 0.460 364 T N 5.285 119.793 114.554 -0.076 0.000 2.767 364 T HA 0.531 4.880 4.350 -0.002 0.000 0.288 364 T C -0.232 174.477 174.700 0.015 0.000 0.963 364 T CA -0.271 61.815 62.100 -0.022 0.000 1.019 364 T CB 1.416 70.276 68.868 -0.014 0.000 0.923 364 T HN 0.333 nan 8.240 nan 0.000 0.468 365 V N 2.659 122.613 119.914 0.066 0.000 2.459 365 V HA 0.834 4.953 4.120 -0.002 0.000 0.295 365 V C -0.086 176.075 176.094 0.112 0.000 1.029 365 V CA -0.816 61.561 62.300 0.129 0.000 0.874 365 V CB 1.405 33.367 31.823 0.230 0.000 0.985 365 V HN 1.069 nan 8.190 nan 0.000 0.438 366 A N 3.409 126.272 122.820 0.073 0.000 2.398 366 A HA 0.972 5.291 4.320 -0.002 0.000 0.301 366 A C -0.168 177.426 177.584 0.016 0.000 1.041 366 A CA -0.012 52.049 52.037 0.041 0.000 0.711 366 A CB 1.896 20.905 19.000 0.016 0.000 1.240 366 A HN 1.211 nan 8.150 nan 0.000 0.420 367 G N -0.322 108.491 108.800 0.022 0.000 2.695 367 G HA2 0.636 4.595 3.960 -0.002 0.000 0.290 367 G HA3 0.636 4.595 3.960 -0.002 0.000 0.290 367 G C -1.785 173.120 174.900 0.007 0.000 1.410 367 G CA -0.554 44.538 45.100 -0.013 0.000 0.844 367 G HN 1.129 nan 8.290 nan 0.000 0.478 368 V N 0.268 120.173 119.914 -0.015 0.000 2.638 368 V HA 0.690 4.808 4.120 -0.002 0.000 0.306 368 V C -0.259 175.817 176.094 -0.031 0.000 1.052 368 V CA -0.709 61.592 62.300 0.002 0.000 0.885 368 V CB 1.914 33.736 31.823 -0.001 0.000 0.999 368 V HN 0.759 nan 8.190 nan 0.000 0.424 369 S N 4.086 119.777 115.700 -0.015 0.000 2.482 369 S HA 0.582 5.051 4.470 -0.002 0.000 0.303 369 S C -0.648 173.758 174.600 -0.323 0.000 1.091 369 S CA -0.811 57.282 58.200 -0.179 0.000 1.057 369 S CB 1.193 64.360 63.200 -0.055 0.000 1.031 369 S HN 0.752 nan 8.310 nan 0.000 0.485 370 N N 1.703 120.084 118.700 -0.531 0.000 2.321 370 N HA 0.611 5.349 4.740 -0.002 0.000 0.299 370 N C -1.502 173.644 175.510 -0.607 0.000 1.048 370 N CA -0.228 52.602 53.050 -0.367 0.000 0.836 370 N CB 1.401 39.805 38.487 -0.139 0.000 1.269 370 N HN 0.405 nan 8.380 nan 0.000 0.486 371 F N 0.014 119.982 119.950 0.032 0.000 2.576 371 F HA 0.334 4.859 4.527 -0.002 0.000 0.313 371 F C 0.491 176.297 175.800 0.011 0.000 1.078 371 F CA -0.875 57.126 58.000 0.002 0.000 0.921 371 F CB 1.901 40.874 39.000 -0.044 0.000 1.232 371 F HN 0.148 nan 8.300 nan 0.000 0.459 372 E N 2.960 123.264 120.200 0.175 0.000 2.227 372 E HA 0.607 4.955 4.350 -0.002 0.000 0.282 372 E C -1.152 175.580 176.600 0.221 0.000 1.015 372 E CA -0.432 56.053 56.400 0.141 0.000 0.823 372 E CB 1.570 31.168 29.700 -0.170 0.000 1.081 372 E HN 0.414 nan 8.360 nan 0.000 0.396 373 L N 3.687 125.066 121.223 0.260 0.000 2.388 373 L HA 0.556 4.894 4.340 -0.002 0.000 0.264 373 L C -0.656 176.389 176.870 0.292 0.000 0.998 373 L CA -0.825 54.107 54.840 0.154 0.000 0.817 373 L CB 1.861 43.687 42.059 -0.388 0.000 1.338 373 L HN 0.429 nan 8.230 nan 0.000 0.414 374 I N 3.401 124.174 120.570 0.339 0.000 2.362 374 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 374 I C -2.217 174.135 176.117 0.393 0.000 0.994 374 I CA -2.011 59.464 61.300 0.292 0.000 1.158 374 I CB 1.978 40.093 38.000 0.192 0.000 1.315 374 I HN 0.245 nan 8.210 nan 0.000 0.451 375 P HA 0.060 nan 4.420 nan 0.000 0.272 375 P C -0.984 176.351 177.300 0.059 0.000 1.223 375 P CA -0.346 62.847 63.100 0.156 0.000 0.784 375 P CB 0.280 32.012 31.700 0.054 0.000 0.923 376 N N 2.425 121.092 118.700 -0.056 0.000 2.354 376 N HA 0.078 4.816 4.740 -0.002 0.000 0.246 376 N C -1.974 173.517 175.510 -0.032 0.000 1.285 376 N CA -1.608 51.419 53.050 -0.037 0.000 0.925 376 N CB -1.365 37.076 38.487 -0.077 0.000 1.174 376 N HN 0.153 nan 8.380 nan 0.000 0.478 377 P HA -0.161 nan 4.420 nan 0.000 0.216 377 P C 0.979 178.263 177.300 -0.027 0.000 1.150 377 P CA 1.506 64.597 63.100 -0.014 0.000 0.843 377 P CB 0.200 31.894 31.700 -0.010 0.000 0.787 378 E N -0.951 119.224 120.200 -0.042 0.000 2.072 378 E HA -0.103 4.246 4.350 -0.002 0.000 0.190 378 E C 1.763 178.331 176.600 -0.053 0.000 0.982 378 E CA 0.737 57.111 56.400 -0.044 0.000 0.803 378 E CB -1.040 28.633 29.700 -0.047 0.000 0.755 378 E HN 0.016 nan 8.360 nan 0.000 0.453 379 L N -0.026 121.149 121.223 -0.081 0.000 2.156 379 L HA 0.114 4.452 4.340 -0.002 0.000 0.208 379 L C 2.034 178.873 176.870 -0.051 0.000 1.095 379 L CA 1.484 56.269 54.840 -0.093 0.000 0.770 379 L CB -0.667 41.277 42.059 -0.192 0.000 0.914 379 L HN 0.180 nan 8.230 nan 0.000 0.439 380 A N -0.884 121.915 122.820 -0.035 0.000 2.131 380 A HA -0.226 4.092 4.320 -0.002 0.000 0.220 380 A C 2.176 179.754 177.584 -0.011 0.000 1.158 380 A CA 1.527 53.558 52.037 -0.010 0.000 0.665 380 A CB -0.524 18.475 19.000 -0.002 0.000 0.795 380 A HN 0.476 nan 8.150 nan 0.000 0.460 381 K N -0.790 119.600 120.400 -0.017 0.000 2.366 381 K HA 0.016 4.335 4.320 -0.002 0.000 0.198 381 K C 0.374 176.968 176.600 -0.010 0.000 1.044 381 K CA 0.846 57.125 56.287 -0.013 0.000 0.973 381 K CB 0.056 32.547 32.500 -0.015 0.000 0.767 381 K HN 0.388 nan 8.250 nan 0.000 0.475 382 N N -0.158 118.536 118.700 -0.010 0.000 2.118 382 N HA 0.047 4.785 4.740 -0.002 0.000 0.226 382 N C -1.012 174.501 175.510 0.004 0.000 1.305 382 N CA -0.048 52.999 53.050 -0.005 0.000 0.890 382 N CB 1.075 39.558 38.487 -0.008 0.000 1.118 382 N HN -0.017 nan 8.380 nan 0.000 0.511 383 L N 2.508 123.735 121.223 0.008 0.000 2.318 383 L HA 0.440 4.779 4.340 -0.002 0.000 0.277 383 L C -0.312 176.571 176.870 0.021 0.000 1.008 383 L CA -0.565 54.292 54.840 0.028 0.000 0.846 383 L CB 1.220 43.309 42.059 0.050 0.000 1.220 383 L HN -0.276 nan 8.230 nan 0.000 0.423 384 V N 4.103 124.024 119.914 0.013 0.000 2.585 384 V HA 0.243 4.362 4.120 -0.002 0.000 0.296 384 V C 0.846 176.930 176.094 -0.017 0.000 1.035 384 V CA 0.012 62.308 62.300 -0.006 0.000 1.084 384 V CB 1.244 33.063 31.823 -0.008 0.000 0.953 384 V HN 0.908 nan 8.190 nan 0.000 0.483 385 T N 2.485 117.009 114.554 -0.050 0.000 2.912 385 T HA 0.812 5.160 4.350 -0.002 0.000 0.288 385 T C -0.758 173.841 174.700 -0.168 0.000 1.030 385 T CA -0.904 61.138 62.100 -0.097 0.000 1.020 385 T CB 2.297 71.110 68.868 -0.091 0.000 1.056 385 T HN 0.679 nan 8.240 nan 0.000 0.480 386 E N 0.145 120.197 120.200 -0.248 0.000 2.408 386 E HA 0.360 4.709 4.350 -0.002 0.000 0.275 386 E C -1.279 175.114 176.600 -0.346 0.000 0.935 386 E CA -0.978 55.269 56.400 -0.255 0.000 0.775 386 E CB 1.839 31.458 29.700 -0.135 0.000 1.277 386 E HN 0.650 nan 8.360 nan 0.000 0.455 387 Y N 0.500 120.758 120.300 -0.070 0.000 2.480 387 Y HA 0.231 4.779 4.550 -0.002 0.000 0.338 387 Y C 1.430 177.326 175.900 -0.007 0.000 1.220 387 Y CA 0.190 58.289 58.100 -0.001 0.000 1.430 387 Y CB 0.526 39.001 38.460 0.025 0.000 1.311 387 Y HN 0.606 nan 8.280 nan 0.000 0.575 388 G N 2.820 111.804 108.800 0.307 0.000 2.559 388 G HA2 0.062 4.020 3.960 -0.002 0.000 0.235 388 G HA3 0.062 4.020 3.960 -0.002 0.000 0.235 388 G C -0.215 174.803 174.900 0.196 0.000 1.266 388 G CA -0.885 44.370 45.100 0.258 0.000 0.847 388 G HN 0.437 nan 8.290 nan 0.000 0.583 389 R N -0.115 120.476 120.500 0.152 0.000 2.538 389 R HA -0.014 4.325 4.340 -0.002 0.000 0.282 389 R C -0.320 176.090 176.300 0.183 0.000 1.009 389 R CA -0.429 55.756 56.100 0.141 0.000 1.063 389 R CB -0.003 30.353 30.300 0.093 0.000 0.945 389 R HN 0.382 nan 8.270 nan 0.000 0.414 390 F N 4.863 124.833 119.950 0.033 0.000 2.421 390 F HA 0.165 4.691 4.527 -0.002 0.000 0.358 390 F C -0.338 175.470 175.800 0.013 0.000 1.115 390 F CA -1.393 56.617 58.000 0.017 0.000 1.160 390 F CB 0.457 39.461 39.000 0.007 0.000 1.123 390 F HN 0.482 nan 8.300 nan 0.000 0.508 391 D N 8.090 128.183 120.400 -0.511 0.000 2.620 391 D HA 0.322 4.961 4.640 -0.002 0.000 0.252 391 D C -3.288 172.595 176.300 -0.694 0.000 1.207 391 D CA -2.042 51.544 54.000 -0.690 0.000 0.884 391 D CB 1.738 42.358 40.800 -0.299 0.000 1.262 391 D HN 0.215 nan 8.370 nan 0.000 0.552 392 P HA 0.283 nan 4.420 nan 0.000 0.274 392 P C 1.013 178.202 177.300 -0.185 0.000 1.231 392 P CA 0.448 63.308 63.100 -0.401 0.000 0.790 392 P CB 1.079 32.630 31.700 -0.248 0.000 0.951 393 G N 1.395 110.157 108.800 -0.063 0.000 2.205 393 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.261 393 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.261 393 G C 1.123 176.046 174.900 0.038 0.000 0.980 393 G CA 0.713 45.813 45.100 0.000 0.000 0.632 393 G HN 0.738 nan 8.290 nan 0.000 0.533 394 A N -0.491 122.321 122.820 -0.014 0.000 1.877 394 A HA 0.203 4.521 4.320 -0.002 0.000 0.216 394 A C 2.272 179.921 177.584 0.107 0.000 1.186 394 A CA 2.828 54.894 52.037 0.049 0.000 0.620 394 A CB -0.368 18.626 19.000 -0.009 0.000 0.822 394 A HN 1.150 nan 8.150 nan 0.000 0.443 395 M N 0.845 120.459 119.600 0.023 0.000 2.132 395 M HA -0.079 4.400 4.480 -0.002 0.000 0.263 395 M C 1.540 177.890 176.300 0.083 0.000 1.065 395 M CA 1.729 57.036 55.300 0.012 0.000 1.122 395 M CB -0.955 31.620 32.600 -0.042 0.000 1.365 395 M HN 0.512 nan 8.290 nan 0.000 0.411 396 N N -1.323 117.431 118.700 0.090 0.000 2.166 396 N HA -0.217 4.522 4.740 -0.002 0.000 0.186 396 N C 1.730 177.318 175.510 0.130 0.000 1.019 396 N CA 1.603 54.711 53.050 0.096 0.000 0.856 396 N CB -0.404 38.136 38.487 0.088 0.000 0.993 396 N HN 0.428 nan 8.380 nan 0.000 0.426 397 Y N 2.339 122.671 120.300 0.053 0.000 2.200 397 Y HA -0.158 4.390 4.550 -0.002 0.000 0.290 397 Y C 2.521 178.478 175.900 0.096 0.000 1.137 397 Y CA 1.400 59.542 58.100 0.070 0.000 1.163 397 Y CB -0.463 38.039 38.460 0.071 0.000 0.988 397 Y HN -0.034 nan 8.280 nan 0.000 0.518 398 T N 0.187 114.872 114.554 0.219 0.000 2.708 398 T HA -0.201 4.147 4.350 -0.002 0.000 0.266 398 T C 1.801 176.564 174.700 0.105 0.000 1.037 398 T CA 1.910 64.128 62.100 0.196 0.000 1.146 398 T CB -0.198 68.859 68.868 0.316 0.000 0.865 398 T HN 0.266 nan 8.240 nan 0.000 0.435 399 K N 0.381 120.837 120.400 0.093 0.000 2.097 399 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 399 K C 2.199 178.801 176.600 0.003 0.000 1.049 399 K CA 0.847 57.172 56.287 0.062 0.000 0.933 399 K CB -0.345 32.192 32.500 0.061 0.000 0.717 399 K HN 0.137 nan 8.250 nan 0.000 0.442 400 L N 1.311 122.507 121.223 -0.045 0.000 1.994 400 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 400 L C 1.900 178.693 176.870 -0.127 0.000 1.071 400 L CA 1.579 56.361 54.840 -0.096 0.000 0.745 400 L CB -0.373 41.594 42.059 -0.154 0.000 0.892 400 L HN 0.083 nan 8.230 nan 0.000 0.431 401 I N -0.293 120.157 120.570 -0.200 0.000 2.127 401 I HA -0.317 3.851 4.170 -0.002 0.000 0.241 401 I C 2.597 178.680 176.117 -0.057 0.000 1.075 401 I CA 1.651 62.858 61.300 -0.155 0.000 1.334 401 I CB -1.262 36.638 38.000 -0.166 0.000 1.040 401 I HN 0.323 nan 8.210 nan 0.000 0.405 402 L N 0.027 121.237 121.223 -0.022 0.000 2.093 402 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 402 L C 2.697 179.556 176.870 -0.018 0.000 1.085 402 L CA 1.396 56.233 54.840 -0.004 0.000 0.755 402 L CB -0.603 41.473 42.059 0.029 0.000 0.904 402 L HN 0.275 nan 8.230 nan 0.000 0.435 403 S N -0.222 115.466 115.700 -0.020 0.000 2.399 403 S HA -0.162 4.306 4.470 -0.002 0.000 0.231 403 S C 1.518 176.103 174.600 -0.025 0.000 1.022 403 S CA 1.188 59.375 58.200 -0.021 0.000 0.983 403 S CB -0.071 63.118 63.200 -0.018 0.000 0.803 403 S HN 0.401 nan 8.310 nan 0.000 0.480 404 E N 0.645 120.827 120.200 -0.029 0.000 2.499 404 E HA 0.157 4.506 4.350 -0.002 0.000 0.199 404 E C 1.531 178.118 176.600 -0.022 0.000 1.016 404 E CA -0.270 56.117 56.400 -0.022 0.000 0.933 404 E CB -0.010 29.678 29.700 -0.019 0.000 1.050 404 E HN 0.506 nan 8.360 nan 0.000 0.462 405 R N 1.468 121.949 120.500 -0.031 0.000 2.112 405 R HA -0.199 4.140 4.340 -0.002 0.000 0.242 405 R C 0.894 177.158 176.300 -0.061 0.000 1.137 405 R CA 1.865 57.939 56.100 -0.043 0.000 0.944 405 R CB 0.107 30.375 30.300 -0.053 0.000 0.857 405 R HN 0.085 nan 8.270 nan 0.000 0.435 406 D N -0.260 120.103 120.400 -0.061 0.000 2.149 406 D HA -0.158 4.480 4.640 -0.002 0.000 0.201 406 D C 2.026 178.292 176.300 -0.056 0.000 0.972 406 D CA 1.406 55.363 54.000 -0.073 0.000 0.835 406 D CB -0.216 40.544 40.800 -0.065 0.000 0.966 406 D HN 0.450 nan 8.370 nan 0.000 0.476 407 R N 0.777 121.259 120.500 -0.031 0.000 2.148 407 R HA 0.019 4.358 4.340 -0.002 0.000 0.223 407 R C 1.993 178.296 176.300 0.006 0.000 1.088 407 R CA 0.777 56.870 56.100 -0.013 0.000 0.985 407 R CB -0.429 29.871 30.300 -0.001 0.000 0.880 407 R HN 0.144 nan 8.270 nan 0.000 0.451 408 L N 0.331 121.564 121.223 0.015 0.000 2.446 408 L HA 0.281 4.619 4.340 -0.002 0.000 0.219 408 L C 0.908 177.802 176.870 0.040 0.000 1.116 408 L CA 0.509 55.391 54.840 0.070 0.000 0.844 408 L CB 0.017 42.139 42.059 0.106 0.000 0.970 408 L HN 0.628 nan 8.230 nan 0.000 0.457 409 G N 1.534 110.298 108.800 -0.061 0.000 2.272 409 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.280 409 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.280 409 G C 0.036 174.738 174.900 -0.330 0.000 1.067 409 G CA -0.202 44.792 45.100 -0.176 0.000 0.902 409 G HN 0.299 nan 8.290 nan 0.000 0.500 410 I N 0.819 121.239 120.570 -0.251 0.000 2.294 410 I HA 0.212 4.380 4.170 -0.002 0.000 0.295 410 I C 0.915 176.813 176.117 -0.365 0.000 1.098 410 I CA -0.040 61.107 61.300 -0.254 0.000 1.277 410 I CB 0.438 38.394 38.000 -0.074 0.000 1.434 410 I HN 0.084 nan 8.210 nan 0.000 0.498 411 K N 3.373 123.286 120.400 -0.811 0.000 2.087 411 K HA 0.335 4.654 4.320 -0.002 0.000 0.255 411 K C 1.148 177.514 176.600 -0.389 0.000 0.988 411 K CA -0.459 55.308 56.287 -0.866 0.000 0.915 411 K CB 1.228 32.766 32.500 -1.604 0.000 1.043 411 K HN 0.560 nan 8.250 nan 0.000 0.457 412 T N -3.114 111.284 114.554 -0.259 0.000 3.051 412 T HA 0.046 4.394 4.350 -0.002 0.000 0.255 412 T C 0.687 175.365 174.700 -0.038 0.000 1.085 412 T CA -0.113 61.944 62.100 -0.071 0.000 1.109 412 T CB -0.138 68.694 68.868 -0.059 0.000 0.921 412 T HN 0.371 nan 8.240 nan 0.000 0.488 413 V N -1.702 118.112 119.914 -0.167 0.000 2.577 413 V HA 0.811 4.929 4.120 -0.002 0.000 0.303 413 V C -1.806 174.203 176.094 -0.142 0.000 1.042 413 V CA -1.755 60.513 62.300 -0.055 0.000 0.872 413 V CB 0.892 32.693 31.823 -0.037 0.000 0.998 413 V HN 0.351 nan 8.190 nan 0.000 0.423 414 W N 3.584 124.840 121.300 -0.074 0.000 2.844 414 W HA 0.734 5.392 4.660 -0.002 0.000 0.340 414 W C -2.715 173.803 176.519 -0.002 0.000 1.093 414 W CA -2.507 54.819 57.345 -0.031 0.000 1.212 414 W CB 1.813 31.274 29.460 0.001 0.000 1.422 414 W HN 0.344 nan 8.180 nan 0.000 0.515 415 P HA 0.072 nan 4.420 nan 0.000 0.271 415 P C 0.840 178.290 177.300 0.249 0.000 1.226 415 P CA 0.386 63.607 63.100 0.202 0.000 0.765 415 P CB 0.816 32.609 31.700 0.156 0.000 0.835 416 T N 2.807 117.466 114.554 0.175 0.000 2.699 416 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 416 T C 1.769 176.573 174.700 0.173 0.000 1.036 416 T CA 1.775 63.970 62.100 0.158 0.000 1.147 416 T CB -0.352 68.574 68.868 0.096 0.000 0.862 416 T HN 0.432 nan 8.240 nan 0.000 0.446 417 R N 1.469 122.053 120.500 0.141 0.000 2.091 417 R HA -0.100 4.238 4.340 -0.002 0.000 0.238 417 R C 2.116 178.502 176.300 0.145 0.000 1.136 417 R CA 1.851 58.023 56.100 0.119 0.000 0.959 417 R CB -0.388 29.969 30.300 0.095 0.000 0.856 417 R HN 0.476 nan 8.270 nan 0.000 0.437 418 E N -1.174 119.151 120.200 0.209 0.000 2.152 418 E HA -0.203 4.145 4.350 -0.002 0.000 0.192 418 E C 1.576 178.361 176.600 0.309 0.000 0.983 418 E CA 1.146 57.712 56.400 0.277 0.000 0.818 418 E CB -0.204 29.702 29.700 0.344 0.000 0.758 418 E HN 0.433 nan 8.360 nan 0.000 0.467 419 Y N 1.531 121.876 120.300 0.075 0.000 2.220 419 Y HA -0.179 4.370 4.550 -0.002 0.000 0.291 419 Y C 2.354 178.159 175.900 -0.159 0.000 1.129 419 Y CA 1.627 59.483 58.100 -0.408 0.000 1.161 419 Y CB -0.330 37.736 38.460 -0.655 0.000 0.997 419 Y HN -0.111 nan 8.280 nan 0.000 0.522 420 T N 0.422 114.941 114.554 -0.057 0.000 2.684 420 T HA -0.187 4.161 4.350 -0.002 0.000 0.267 420 T C 1.328 175.980 174.700 -0.080 0.000 1.036 420 T CA 1.757 63.804 62.100 -0.088 0.000 1.148 420 T CB -0.395 68.485 68.868 0.021 0.000 0.863 420 T HN 0.356 nan 8.240 nan 0.000 0.436 421 D N 0.447 120.855 120.400 0.013 0.000 2.123 421 D HA -0.068 4.571 4.640 -0.002 0.000 0.196 421 D C 1.664 178.012 176.300 0.080 0.000 0.992 421 D CA 0.741 54.776 54.000 0.058 0.000 0.833 421 D CB -0.500 40.358 40.800 0.097 0.000 0.954 421 D HN 0.367 nan 8.370 nan 0.000 0.455 422 F N 1.789 121.682 119.950 -0.095 0.000 2.095 422 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 422 F C 2.282 178.037 175.800 -0.074 0.000 1.104 422 F CA 1.434 59.392 58.000 -0.070 0.000 1.232 422 F CB -0.082 38.795 39.000 -0.205 0.000 0.987 422 F HN -0.205 nan 8.300 nan 0.000 0.475 423 R N 0.374 120.657 120.500 -0.362 0.000 2.096 423 R HA -0.241 4.098 4.340 -0.002 0.000 0.240 423 R C 2.363 178.537 176.300 -0.211 0.000 1.139 423 R CA 2.169 58.063 56.100 -0.344 0.000 0.952 423 R CB -0.788 29.307 30.300 -0.343 0.000 0.854 423 R HN 0.636 nan 8.270 nan 0.000 0.436 424 E N -0.609 119.509 120.200 -0.138 0.000 2.216 424 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 424 E C 1.645 178.195 176.600 -0.084 0.000 0.988 424 E CA 0.787 57.125 56.400 -0.103 0.000 0.834 424 E CB -0.292 29.373 29.700 -0.057 0.000 0.772 424 E HN 0.414 nan 8.360 nan 0.000 0.479 425 Y N 1.084 121.290 120.300 -0.155 0.000 2.130 425 Y HA -0.029 4.520 4.550 -0.002 0.000 0.287 425 Y C 1.111 176.928 175.900 -0.139 0.000 1.124 425 Y CA 0.954 58.988 58.100 -0.111 0.000 1.118 425 Y CB -0.260 38.177 38.460 -0.039 0.000 0.994 425 Y HN 0.091 nan 8.280 nan 0.000 0.497 426 F N 0.507 120.290 119.950 -0.278 0.000 2.521 426 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 426 F C 1.017 176.640 175.800 -0.295 0.000 1.289 426 F CA 0.203 57.981 58.000 -0.370 0.000 1.315 426 F CB 0.197 38.778 39.000 -0.699 0.000 1.257 426 F HN 0.134 nan 8.300 nan 0.000 0.541 427 M N 2.130 120.768 119.600 -1.603 0.000 2.212 427 M HA -0.258 4.220 4.480 -0.002 0.000 0.193 427 M C 0.272 176.258 176.300 -0.523 0.000 0.493 427 M CA 0.763 55.433 55.300 -1.050 0.000 0.427 427 M CB -1.117 31.081 32.600 -0.669 0.000 1.120 427 M HN 0.806 nan 8.290 nan 0.000 0.929 428 E N -1.087 118.839 120.200 -0.457 0.000 2.474 428 E HA 0.183 4.532 4.350 -0.002 0.000 0.195 428 E C -0.035 176.419 176.600 -0.244 0.000 1.039 428 E CA 0.132 56.351 56.400 -0.301 0.000 0.881 428 E CB 0.703 30.234 29.700 -0.283 0.000 0.970 428 E HN 0.402 nan 8.360 nan 0.000 0.486 429 V N 0.920 120.670 119.914 -0.273 0.000 2.483 429 V HA 0.573 4.692 4.120 -0.002 0.000 0.297 429 V C -0.664 175.311 176.094 -0.198 0.000 1.027 429 V CA -0.606 61.573 62.300 -0.203 0.000 0.855 429 V CB 1.622 33.345 31.823 -0.167 0.000 0.995 429 V HN 0.067 nan 8.190 nan 0.000 0.424 430 A N 3.061 125.792 122.820 -0.149 0.000 2.839 430 A HA 0.470 4.788 4.320 -0.002 0.000 0.303 430 A C -0.402 177.128 177.584 -0.090 0.000 1.181 430 A CA -0.309 51.657 52.037 -0.119 0.000 0.808 430 A CB 0.576 19.503 19.000 -0.121 0.000 1.391 430 A HN 0.635 nan 8.150 nan 0.000 0.433 431 D N 2.366 122.718 120.400 -0.080 0.000 2.615 431 D HA 0.408 5.047 4.640 -0.002 0.000 0.236 431 D C 1.155 177.423 176.300 -0.053 0.000 1.233 431 D CA 0.309 54.268 54.000 -0.068 0.000 0.829 431 D CB -0.483 40.275 40.800 -0.070 0.000 1.024 431 D HN 0.652 nan 8.370 nan 0.000 0.490 432 L N -1.498 119.696 121.223 -0.048 0.000 5.895 432 L HA -0.352 3.986 4.340 -0.002 0.000 0.053 432 L C 0.615 177.465 176.870 -0.035 0.000 2.741 432 L CA 1.242 56.059 54.840 -0.037 0.000 1.500 432 L CB -1.647 40.392 42.059 -0.033 0.000 2.928 432 L HN 0.282 nan 8.230 nan 0.000 1.023 433 N N -0.386 118.295 118.700 -0.030 0.000 3.112 433 N HA 0.647 5.386 4.740 -0.002 0.000 0.231 433 N C -0.379 175.116 175.510 -0.025 0.000 1.385 433 N CA 0.454 53.487 53.050 -0.028 0.000 0.790 433 N CB 0.495 38.968 38.487 -0.023 0.000 1.563 433 N HN 1.151 nan 8.380 nan 0.000 0.613 434 S N 1.055 116.738 115.700 -0.027 0.000 2.560 434 S HA 0.502 4.971 4.470 -0.002 0.000 0.276 434 S C -1.252 173.336 174.600 -0.019 0.000 1.350 434 S CA -0.513 57.672 58.200 -0.024 0.000 1.024 434 S CB -0.716 62.468 63.200 -0.026 0.000 0.864 434 S HN 0.585 nan 8.310 nan 0.000 0.536 435 P HA -0.093 nan 4.420 nan 0.000 0.041 435 P C 0.188 177.481 177.300 -0.012 0.000 0.590 435 P CA 0.555 63.647 63.100 -0.014 0.000 1.019 435 P CB -0.685 31.008 31.700 -0.013 0.000 1.776 436 L N 0.576 121.792 121.223 -0.012 0.000 2.127 436 L HA -0.106 4.233 4.340 -0.002 0.000 0.203 436 L C 2.682 179.547 176.870 -0.009 0.000 1.080 436 L CA 1.640 56.474 54.840 -0.010 0.000 0.768 436 L CB -1.043 41.010 42.059 -0.010 0.000 0.924 436 L HN 0.071 nan 8.230 nan 0.000 0.444 437 K N 0.943 121.337 120.400 -0.010 0.000 2.362 437 K HA -0.116 4.203 4.320 -0.002 0.000 0.202 437 K C 1.524 178.119 176.600 -0.008 0.000 1.045 437 K CA 1.990 58.272 56.287 -0.009 0.000 0.936 437 K CB -0.824 31.670 32.500 -0.010 0.000 0.747 437 K HN 0.517 nan 8.250 nan 0.000 0.467 438 I N -1.853 118.712 120.570 -0.008 0.000 4.439 438 I HA 0.225 4.393 4.170 -0.002 0.000 0.331 438 I C 2.414 178.527 176.117 -0.007 0.000 1.345 438 I CA 0.418 61.713 61.300 -0.008 0.000 1.193 438 I CB 0.745 38.740 38.000 -0.008 0.000 1.221 438 I HN 0.219 nan 8.210 nan 0.000 0.429 439 A N 1.630 124.446 122.820 -0.007 0.000 1.862 439 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 439 A C 1.436 179.017 177.584 -0.005 0.000 1.251 439 A CA 2.136 54.169 52.037 -0.006 0.000 0.673 439 A CB -1.171 17.825 19.000 -0.005 0.000 0.843 439 A HN 0.416 nan 8.150 nan 0.000 0.458 440 G N 0.000 108.798 108.800 -0.004 0.000 5.446 440 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 440 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 440 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 440 G HN 0.000 nan 8.290 nan 0.000 0.925