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 2g1o_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.592 174.600 -0.013 0.000 1.055 3 S CA 0.000 58.213 58.200 0.021 0.000 1.107 3 S CB 0.000 63.214 63.200 0.024 0.000 0.593 4 S N 2.755 118.440 115.700 -0.025 0.000 2.536 4 S HA 0.866 5.336 4.470 -0.000 0.000 0.298 4 S C -0.526 174.020 174.600 -0.090 0.000 1.083 4 S CA -0.538 57.621 58.200 -0.068 0.000 0.995 4 S CB 1.565 64.753 63.200 -0.019 0.000 1.058 4 S HN 1.851 nan 8.310 nan 0.000 0.488 5 V N 3.223 123.033 119.914 -0.172 0.000 2.531 5 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 5 V C -0.751 175.267 176.094 -0.126 0.000 1.034 5 V CA -1.110 61.107 62.300 -0.137 0.000 0.865 5 V CB 1.012 32.739 31.823 -0.161 0.000 0.995 5 V HN 1.003 nan 8.190 nan 0.000 0.424 6 I N 6.654 127.194 120.570 -0.048 0.000 2.529 6 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 6 I C -0.104 175.994 176.117 -0.031 0.000 1.082 6 I CA 0.042 61.325 61.300 -0.028 0.000 1.406 6 I CB 0.878 38.878 38.000 -0.000 0.000 1.405 6 I HN 0.494 nan 8.210 nan 0.000 0.548 7 L N 5.314 126.511 121.223 -0.043 0.000 2.334 7 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 7 L C 0.006 176.771 176.870 -0.175 0.000 1.013 7 L CA -0.693 54.100 54.840 -0.078 0.000 0.816 7 L CB 1.668 43.716 42.059 -0.019 0.000 1.278 7 L HN 0.484 nan 8.230 nan 0.000 0.431 8 T N 1.390 115.716 114.554 -0.380 0.000 2.845 8 T HA 0.141 4.491 4.350 -0.000 0.000 0.288 8 T C -0.119 174.177 174.700 -0.673 0.000 0.980 8 T CA -0.300 61.515 62.100 -0.476 0.000 1.071 8 T CB 0.579 69.115 68.868 -0.553 0.000 0.941 8 T HN 0.572 nan 8.240 nan 0.000 0.487 9 N N 2.317 120.727 118.700 -0.482 0.000 2.469 9 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 9 N C -1.427 173.839 175.510 -0.407 0.000 0.970 9 N CA -0.556 52.083 53.050 -0.684 0.000 0.940 9 N CB 0.518 38.701 38.487 -0.506 0.000 1.128 9 N HN 0.568 nan 8.380 nan 0.000 0.503 10 Y N 5.797 125.797 120.300 -0.499 0.000 2.385 10 Y HA 0.242 4.792 4.550 -0.000 0.000 0.341 10 Y C 0.716 176.484 175.900 -0.220 0.000 0.965 10 Y CA -0.341 57.630 58.100 -0.216 0.000 1.180 10 Y CB 0.440 38.910 38.460 0.017 0.000 1.139 10 Y HN 0.696 nan 8.280 nan 0.000 0.502 11 M N 4.520 123.723 119.600 -0.661 0.000 2.714 11 M HA -0.420 4.060 4.480 -0.000 0.000 0.175 11 M C 0.024 176.112 176.300 -0.353 0.000 0.618 11 M CA 1.588 56.538 55.300 -0.583 0.000 0.555 11 M CB -0.960 31.140 32.600 -0.835 0.000 2.027 11 M HN 0.815 nan 8.290 nan 0.000 0.556 12 D N -1.898 118.330 120.400 -0.287 0.000 3.028 12 D HA -0.154 4.486 4.640 -0.000 0.000 0.207 12 D C 0.959 177.268 176.300 0.015 0.000 1.100 12 D CA 1.946 55.907 54.000 -0.065 0.000 0.995 12 D CB -1.206 39.692 40.800 0.164 0.000 1.108 12 D HN 0.819 nan 8.370 nan 0.000 0.421 13 T N -3.611 110.866 114.554 -0.127 0.000 3.043 13 T HA 0.298 4.648 4.350 -0.000 0.000 0.272 13 T C 0.525 175.204 174.700 -0.034 0.000 0.990 13 T CA -0.171 61.872 62.100 -0.095 0.000 0.897 13 T CB 0.984 69.789 68.868 -0.106 0.000 1.111 13 T HN 0.084 nan 8.240 nan 0.000 0.529 14 Q N 0.317 120.069 119.800 -0.080 0.000 2.271 14 Q HA 0.482 4.822 4.340 -0.000 0.000 0.268 14 Q C -2.102 173.725 176.000 -0.289 0.000 1.021 14 Q CA -0.681 55.144 55.803 0.036 0.000 0.802 14 Q CB 2.379 31.334 28.738 0.362 0.000 1.282 14 Q HN 0.414 nan 8.270 nan 0.000 0.431 15 Y N 2.227 122.426 120.300 -0.168 0.000 2.338 15 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 15 Y C -0.847 174.971 175.900 -0.136 0.000 0.968 15 Y CA -0.747 57.120 58.100 -0.388 0.000 1.123 15 Y CB 1.316 39.255 38.460 -0.867 0.000 1.165 15 Y HN 0.503 nan 8.280 nan 0.000 0.452 16 Y N -0.015 120.276 120.300 -0.015 0.000 2.609 16 Y HA 0.949 5.499 4.550 -0.000 0.000 0.336 16 Y C -0.434 175.519 175.900 0.089 0.000 1.129 16 Y CA -1.766 56.344 58.100 0.017 0.000 1.040 16 Y CB 1.186 39.605 38.460 -0.068 0.000 1.310 16 Y HN 0.667 nan 8.280 nan 0.000 0.460 17 G N 0.149 109.143 108.800 0.323 0.000 3.022 17 G HA2 0.638 4.598 3.960 -0.000 0.000 0.284 17 G HA3 0.638 4.598 3.960 -0.000 0.000 0.284 17 G C -1.777 173.273 174.900 0.249 0.000 1.375 17 G CA -1.324 43.934 45.100 0.264 0.000 0.902 17 G HN 0.665 nan 8.290 nan 0.000 0.538 18 E N -0.638 119.676 120.200 0.189 0.000 2.214 18 E HA 0.591 4.941 4.350 -0.000 0.000 0.274 18 E C -0.411 176.272 176.600 0.138 0.000 0.977 18 E CA -0.556 55.923 56.400 0.132 0.000 0.827 18 E CB 2.566 32.316 29.700 0.082 0.000 1.130 18 E HN 0.624 nan 8.360 nan 0.000 0.394 19 I N -2.491 118.136 120.570 0.096 0.000 2.969 19 I HA 0.792 4.962 4.170 -0.000 0.000 0.307 19 I C -0.463 175.702 176.117 0.080 0.000 1.149 19 I CA -1.111 60.233 61.300 0.073 0.000 1.008 19 I CB 2.355 40.352 38.000 -0.004 0.000 1.232 19 I HN 0.514 nan 8.210 nan 0.000 0.435 20 G N 4.528 113.358 108.800 0.049 0.000 2.470 20 G HA2 0.732 4.692 3.960 -0.000 0.000 0.320 20 G HA3 0.732 4.692 3.960 -0.000 0.000 0.320 20 G C -1.089 173.828 174.900 0.029 0.000 1.245 20 G CA -0.688 44.449 45.100 0.062 0.000 0.935 20 G HN 0.599 nan 8.290 nan 0.000 0.476 21 I N 1.998 122.622 120.570 0.089 0.000 2.418 21 I HA 0.672 4.842 4.170 -0.000 0.000 0.287 21 I C 0.604 176.830 176.117 0.182 0.000 1.008 21 I CA -0.299 60.977 61.300 -0.041 0.000 1.104 21 I CB 1.659 39.413 38.000 -0.411 0.000 1.264 21 I HN 0.981 nan 8.210 nan 0.000 0.438 22 G N 4.054 112.955 108.800 0.170 0.000 2.661 22 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.685 22 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.685 22 G C -0.704 174.303 174.900 0.178 0.000 1.298 22 G CA -0.957 44.311 45.100 0.281 0.000 0.855 22 G HN 0.543 nan 8.290 nan 0.000 0.560 23 T N 3.308 117.963 114.554 0.168 0.000 2.930 23 T HA 0.657 5.006 4.350 -0.000 0.000 0.313 23 T C -2.270 172.487 174.700 0.095 0.000 1.019 23 T CA -0.558 61.609 62.100 0.112 0.000 1.004 23 T CB 2.470 71.398 68.868 0.100 0.000 0.987 23 T HN 0.674 nan 8.240 nan 0.000 0.456 24 P HA 0.294 nan 4.420 nan 0.000 0.274 24 P C -2.751 174.598 177.300 0.082 0.000 1.246 24 P CA -1.775 61.362 63.100 0.062 0.000 0.795 24 P CB -0.144 31.579 31.700 0.038 0.000 1.006 25 P HA 0.080 nan 4.420 nan 0.000 0.268 25 P C -0.606 176.728 177.300 0.057 0.000 1.204 25 P CA 0.384 63.532 63.100 0.081 0.000 0.768 25 P CB 0.548 32.280 31.700 0.053 0.000 0.842 26 Q N 1.554 121.414 119.800 0.099 0.000 2.314 26 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 26 Q C -0.126 175.748 176.000 -0.211 0.000 0.951 26 Q CA -0.440 55.339 55.803 -0.039 0.000 0.909 26 Q CB 1.040 29.840 28.738 0.103 0.000 1.236 26 Q HN 0.376 nan 8.270 nan 0.000 0.444 27 T N 3.592 117.960 114.554 -0.311 0.000 2.794 27 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 27 T C -0.538 173.854 174.700 -0.514 0.000 0.949 27 T CA 0.120 62.063 62.100 -0.262 0.000 1.101 27 T CB 0.060 68.848 68.868 -0.133 0.000 0.905 27 T HN 0.240 nan 8.240 nan 0.000 0.516 28 F N 1.250 121.172 119.950 -0.047 0.000 2.593 28 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 28 F C 0.587 176.341 175.800 -0.078 0.000 1.060 28 F CA -1.332 56.623 58.000 -0.075 0.000 0.940 28 F CB 1.747 40.674 39.000 -0.122 0.000 1.268 28 F HN 0.188 nan 8.300 nan 0.000 0.475 29 K N 2.341 122.799 120.400 0.097 0.000 2.263 29 K HA 0.605 4.925 4.320 -0.000 0.000 0.272 29 K C -1.060 175.526 176.600 -0.024 0.000 1.033 29 K CA -0.633 55.684 56.287 0.050 0.000 0.884 29 K CB 1.653 34.136 32.500 -0.029 0.000 1.107 29 K HN 0.491 nan 8.250 nan 0.000 0.460 30 V N -0.196 119.670 119.914 -0.080 0.000 2.960 30 V HA 0.564 4.684 4.120 -0.000 0.000 0.315 30 V C -0.412 175.471 176.094 -0.350 0.000 1.087 30 V CA -0.963 61.153 62.300 -0.307 0.000 0.982 30 V CB 1.971 33.455 31.823 -0.565 0.000 1.039 30 V HN 0.332 nan 8.190 nan 0.000 0.437 31 V N 3.326 122.944 119.914 -0.494 0.000 2.407 31 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 31 V C -0.483 175.387 176.094 -0.372 0.000 1.037 31 V CA -0.101 61.967 62.300 -0.387 0.000 0.900 31 V CB 1.109 32.533 31.823 -0.664 0.000 0.983 31 V HN 0.746 nan 8.190 nan 0.000 0.459 32 F N 3.335 123.280 119.950 -0.009 0.000 2.375 32 F HA 0.325 4.852 4.527 -0.000 0.000 0.362 32 F C 0.449 176.286 175.800 0.061 0.000 1.129 32 F CA -0.458 57.572 58.000 0.050 0.000 1.154 32 F CB 0.613 39.681 39.000 0.113 0.000 1.205 32 F HN 0.417 nan 8.300 nan 0.000 0.513 33 D N 2.013 122.418 120.400 0.009 0.000 2.329 33 D HA 0.128 4.768 4.640 -0.000 0.000 0.232 33 D C 1.003 177.236 176.300 -0.112 0.000 1.088 33 D CA -0.288 53.662 54.000 -0.083 0.000 0.835 33 D CB 1.239 41.981 40.800 -0.096 0.000 1.078 33 D HN 0.551 nan 8.370 nan 0.000 0.495 34 T N -0.061 114.340 114.554 -0.255 0.000 3.129 34 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 34 T C 1.443 176.205 174.700 0.104 0.000 1.117 34 T CA 0.056 62.020 62.100 -0.227 0.000 1.034 34 T CB 0.201 68.588 68.868 -0.801 0.000 0.968 34 T HN 0.311 nan 8.240 nan 0.000 0.526 35 G N 1.247 110.086 108.800 0.065 0.000 3.518 35 G HA2 0.473 4.433 3.960 -0.000 0.000 0.273 35 G HA3 0.473 4.433 3.960 -0.000 0.000 0.273 35 G C 0.025 175.035 174.900 0.183 0.000 1.199 35 G CA -0.025 45.164 45.100 0.148 0.000 0.899 35 G HN 0.792 nan 8.290 nan 0.000 0.533 36 S N -2.290 113.522 115.700 0.187 0.000 2.578 36 S HA 0.488 4.958 4.470 -0.000 0.000 0.272 36 S C -0.109 174.603 174.600 0.186 0.000 1.145 36 S CA -0.398 57.937 58.200 0.226 0.000 0.835 36 S CB 1.507 64.906 63.200 0.332 0.000 1.104 36 S HN -0.022 nan 8.310 nan 0.000 0.458 37 S N 0.707 116.515 115.700 0.180 0.000 2.629 37 S HA 0.356 4.826 4.470 -0.000 0.000 0.236 37 S C -0.251 174.428 174.600 0.132 0.000 1.010 37 S CA -0.421 57.865 58.200 0.143 0.000 0.981 37 S CB -0.426 62.857 63.200 0.139 0.000 0.919 37 S HN 0.702 nan 8.310 nan 0.000 0.514 38 N N 0.740 119.544 118.700 0.173 0.000 2.417 38 N HA 0.576 5.316 4.740 -0.000 0.000 0.300 38 N C -1.144 174.485 175.510 0.197 0.000 1.102 38 N CA -0.473 52.687 53.050 0.183 0.000 0.886 38 N CB 1.596 40.207 38.487 0.206 0.000 1.203 38 N HN -0.114 nan 8.380 nan 0.000 0.496 39 V N 2.580 122.588 119.914 0.157 0.000 2.459 39 V HA 0.635 4.754 4.120 -0.000 0.000 0.295 39 V C -0.779 175.437 176.094 0.202 0.000 1.029 39 V CA -0.547 61.792 62.300 0.065 0.000 0.874 39 V CB 0.588 32.410 31.823 -0.001 0.000 0.985 39 V HN 0.696 nan 8.190 nan 0.000 0.438 40 W N 4.990 126.274 121.300 -0.026 0.000 3.248 40 W HA 0.823 5.483 4.660 -0.000 0.000 0.311 40 W C -1.829 174.617 176.519 -0.121 0.000 1.258 40 W CA -1.077 56.251 57.345 -0.028 0.000 1.191 40 W CB 1.148 30.595 29.460 -0.021 0.000 1.389 40 W HN 0.572 nan 8.180 nan 0.000 0.561 41 V N -2.079 117.924 119.914 0.150 0.000 3.159 41 V HA 0.699 4.819 4.120 -0.000 0.000 0.308 41 V C -2.997 173.225 176.094 0.213 0.000 1.190 41 V CA -3.018 59.209 62.300 -0.121 0.000 1.037 41 V CB 1.767 33.109 31.823 -0.801 0.000 1.060 41 V HN 0.299 nan 8.190 nan 0.000 0.437 42 P HA 0.292 nan 4.420 nan 0.000 0.276 42 P C -0.325 177.121 177.300 0.244 0.000 1.243 42 P CA 0.518 63.775 63.100 0.261 0.000 0.768 42 P CB 0.877 32.759 31.700 0.303 0.000 0.856 43 S N 1.934 117.751 115.700 0.195 0.000 2.610 43 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 43 S C 1.540 176.269 174.600 0.214 0.000 1.274 43 S CA -0.099 58.238 58.200 0.229 0.000 1.023 43 S CB 0.327 63.623 63.200 0.161 0.000 0.962 43 S HN 0.454 nan 8.310 nan 0.000 0.523 44 S N 3.244 119.062 115.700 0.196 0.000 2.428 44 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 44 S C 1.113 175.788 174.600 0.125 0.000 1.014 44 S CA 0.557 58.837 58.200 0.133 0.000 0.957 44 S CB -0.401 62.838 63.200 0.066 0.000 0.784 44 S HN 0.768 nan 8.310 nan 0.000 0.499 45 K N 0.640 121.140 120.400 0.166 0.000 2.632 45 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 45 K C 0.081 176.780 176.600 0.166 0.000 1.023 45 K CA -0.109 56.277 56.287 0.166 0.000 1.098 45 K CB -0.558 32.092 32.500 0.250 0.000 0.862 45 K HN 0.440 nan 8.250 nan 0.000 0.504 46 c N 2.241 120.936 118.600 0.158 0.000 2.273 46 c HA 0.276 4.846 4.570 -0.000 0.000 0.328 46 c C 1.131 175.299 174.090 0.131 0.000 1.275 46 c CA -0.967 55.458 56.329 0.161 0.000 1.704 46 c CB -0.375 42.230 42.510 0.160 0.000 2.326 46 c HN 0.603 nan 8.230 nan 0.000 0.517 47 S N 6.225 121.992 115.700 0.112 0.000 2.614 47 S HA 0.144 4.614 4.470 -0.000 0.000 0.251 47 S C 0.959 175.587 174.600 0.046 0.000 1.388 47 S CA 0.141 58.367 58.200 0.044 0.000 0.973 47 S CB 0.427 63.608 63.200 -0.031 0.000 0.926 47 S HN 0.835 nan 8.310 nan 0.000 0.580 48 R N 0.103 120.605 120.500 0.003 0.000 2.362 48 R HA 0.358 4.698 4.340 -0.000 0.000 0.227 48 R C 1.751 178.031 176.300 -0.033 0.000 0.905 48 R CA 0.101 56.208 56.100 0.012 0.000 1.067 48 R CB -1.270 29.038 30.300 0.015 0.000 1.078 48 R HN 0.661 nan 8.270 nan 0.000 0.516 49 L N -0.090 121.060 121.223 -0.121 0.000 1.976 49 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 49 L C 0.323 177.087 176.870 -0.177 0.000 1.071 49 L CA 1.263 55.974 54.840 -0.216 0.000 0.746 49 L CB -0.661 41.149 42.059 -0.415 0.000 0.890 49 L HN 0.026 nan 8.230 nan 0.000 0.432 50 Y N 1.306 121.582 120.300 -0.040 0.000 2.713 50 Y HA -0.070 4.480 4.550 -0.000 0.000 0.341 50 Y C 1.907 177.752 175.900 -0.090 0.000 1.167 50 Y CA -0.078 57.984 58.100 -0.063 0.000 1.503 50 Y CB -0.486 37.936 38.460 -0.063 0.000 1.199 50 Y HN 0.058 nan 8.280 nan 0.000 0.525 51 T N 1.024 115.580 114.554 0.003 0.000 2.946 51 T HA -0.249 4.101 4.350 -0.000 0.000 0.271 51 T C 2.045 176.612 174.700 -0.221 0.000 1.104 51 T CA 1.224 63.228 62.100 -0.159 0.000 1.114 51 T CB -0.067 68.623 68.868 -0.296 0.000 0.867 51 T HN 0.782 nan 8.240 nan 0.000 0.513 52 A N 0.885 123.621 122.820 -0.139 0.000 1.858 52 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 52 A C 2.633 180.083 177.584 -0.223 0.000 1.190 52 A CA 1.341 53.221 52.037 -0.260 0.000 0.617 52 A CB -1.282 17.616 19.000 -0.170 0.000 0.827 52 A HN 0.625 nan 8.150 nan 0.000 0.443 53 c N -0.892 117.696 118.600 -0.020 0.000 2.437 53 c HA 0.022 4.592 4.570 -0.000 0.000 0.283 53 c C 2.620 176.775 174.090 0.108 0.000 1.424 53 c CA 0.921 57.291 56.329 0.069 0.000 1.782 53 c CB -1.175 41.410 42.510 0.125 0.000 1.833 53 c HN 0.448 nan 8.230 nan 0.000 0.532 54 V N -1.359 118.628 119.914 0.122 0.000 2.788 54 V HA -0.092 4.028 4.120 -0.000 0.000 0.251 54 V C 1.678 177.950 176.094 0.297 0.000 1.068 54 V CA 1.498 63.918 62.300 0.200 0.000 1.090 54 V CB -0.627 31.338 31.823 0.237 0.000 0.710 54 V HN 0.473 nan 8.190 nan 0.000 0.467 55 Y N -0.553 119.718 120.300 -0.049 0.000 2.466 55 Y HA 0.294 4.844 4.550 -0.000 0.000 0.272 55 Y C 1.040 177.057 175.900 0.195 0.000 1.169 55 Y CA -0.733 57.368 58.100 0.002 0.000 1.285 55 Y CB -0.397 38.026 38.460 -0.062 0.000 1.078 55 Y HN 0.390 nan 8.280 nan 0.000 0.523 56 H N -0.958 118.200 119.070 0.147 0.000 2.679 56 H HA 0.298 4.854 4.556 -0.000 0.000 0.367 56 H C -0.329 175.062 175.328 0.105 0.000 1.162 56 H CA -1.401 54.703 56.048 0.092 0.000 1.181 56 H CB 1.900 31.718 29.762 0.093 0.000 1.693 56 H HN -0.217 nan 8.280 nan 0.000 0.538 57 K N 1.996 122.522 120.400 0.211 0.000 2.436 57 K HA 0.167 4.487 4.320 -0.000 0.000 0.275 57 K C -0.958 175.841 176.600 0.332 0.000 0.999 57 K CA 0.018 56.398 56.287 0.156 0.000 0.980 57 K CB 0.432 32.925 32.500 -0.010 0.000 0.919 57 K HN 0.342 nan 8.250 nan 0.000 0.484 58 L N 3.618 125.020 121.223 0.297 0.000 2.319 58 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 58 L C -0.519 176.665 176.870 0.525 0.000 1.011 58 L CA -1.104 53.974 54.840 0.396 0.000 0.818 58 L CB 1.237 43.436 42.059 0.234 0.000 1.316 58 L HN 0.547 nan 8.230 nan 0.000 0.432 59 F N 1.137 121.321 119.950 0.390 0.000 2.410 59 F HA 0.307 4.833 4.527 -0.000 0.000 0.349 59 F C -0.110 175.811 175.800 0.201 0.000 1.117 59 F CA -0.282 57.952 58.000 0.391 0.000 1.104 59 F CB 0.944 40.133 39.000 0.315 0.000 1.122 59 F HN 0.376 nan 8.300 nan 0.000 0.483 60 D N 5.398 125.472 120.400 -0.542 0.000 2.473 60 D HA 0.283 4.923 4.640 -0.000 0.000 0.226 60 D C 0.782 176.523 176.300 -0.932 0.000 1.089 60 D CA 0.137 53.817 54.000 -0.534 0.000 0.883 60 D CB 1.785 42.435 40.800 -0.249 0.000 1.029 60 D HN 0.783 nan 8.370 nan 0.000 0.517 61 A N 2.393 124.607 122.820 -1.011 0.000 2.024 61 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 61 A C 1.901 179.115 177.584 -0.615 0.000 1.164 61 A CA 1.686 53.108 52.037 -1.026 0.000 0.643 61 A CB -0.256 17.912 19.000 -1.387 0.000 0.806 61 A HN 0.525 nan 8.150 nan 0.000 0.451 62 S N -0.862 114.598 115.700 -0.400 0.000 2.660 62 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 62 S C -0.052 174.471 174.600 -0.128 0.000 0.966 62 S CA 0.781 58.864 58.200 -0.195 0.000 0.940 62 S CB -0.195 62.925 63.200 -0.133 0.000 0.773 62 S HN 0.439 nan 8.310 nan 0.000 0.535 63 D N 0.959 121.261 120.400 -0.163 0.000 2.571 63 D HA 0.307 4.947 4.640 -0.000 0.000 0.239 63 D C -0.579 175.715 176.300 -0.010 0.000 1.267 63 D CA 0.002 53.954 54.000 -0.080 0.000 0.823 63 D CB 0.873 41.614 40.800 -0.098 0.000 1.056 63 D HN 0.306 nan 8.370 nan 0.000 0.494 64 S N -0.055 115.665 115.700 0.035 0.000 2.672 64 S HA 0.248 4.718 4.470 -0.000 0.000 0.291 64 S C 0.980 175.684 174.600 0.172 0.000 1.145 64 S CA -0.520 57.768 58.200 0.146 0.000 1.013 64 S CB 1.114 64.484 63.200 0.284 0.000 1.017 64 S HN 0.021 nan 8.310 nan 0.000 0.487 65 S N 2.895 118.677 115.700 0.136 0.000 2.603 65 S HA -0.025 4.445 4.470 -0.000 0.000 0.229 65 S C 1.197 175.885 174.600 0.146 0.000 0.972 65 S CA 0.877 59.151 58.200 0.124 0.000 0.935 65 S CB -0.321 62.931 63.200 0.087 0.000 0.769 65 S HN 0.826 nan 8.310 nan 0.000 0.536 66 S N -0.774 115.037 115.700 0.186 0.000 2.559 66 S HA 0.260 4.730 4.470 -0.000 0.000 0.226 66 S C 0.050 174.794 174.600 0.240 0.000 1.000 66 S CA -0.788 57.519 58.200 0.178 0.000 0.948 66 S CB -0.728 62.562 63.200 0.150 0.000 0.870 66 S HN 0.602 nan 8.310 nan 0.000 0.497 67 Y N 2.770 123.186 120.300 0.192 0.000 2.442 67 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 67 Y C -0.146 175.864 175.900 0.183 0.000 1.129 67 Y CA -0.160 58.087 58.100 0.245 0.000 1.365 67 Y CB 0.481 39.118 38.460 0.295 0.000 1.233 67 Y HN -0.023 nan 8.280 nan 0.000 0.529 68 K N 6.222 126.311 120.400 -0.518 0.000 2.483 68 K HA 0.146 4.466 4.320 -0.000 0.000 0.256 68 K C -0.669 175.530 176.600 -0.668 0.000 0.961 68 K CA -0.724 55.301 56.287 -0.436 0.000 0.873 68 K CB 0.275 32.681 32.500 -0.157 0.000 1.107 68 K HN 0.808 nan 8.250 nan 0.000 0.432 69 H N 3.376 122.048 119.070 -0.663 0.000 3.058 69 H HA -0.014 4.542 4.556 -0.000 0.000 0.347 69 H C -0.844 174.397 175.328 -0.144 0.000 1.087 69 H CA 1.363 57.217 56.048 -0.325 0.000 1.375 69 H CB 0.735 30.483 29.762 -0.022 0.000 1.312 69 H HN 0.705 nan 8.280 nan 0.000 0.607 70 N N 1.678 119.724 118.700 -1.089 0.000 4.251 70 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 70 N C -0.423 174.755 175.510 -0.553 0.000 1.037 70 N CA 0.281 52.915 53.050 -0.694 0.000 1.139 70 N CB 0.729 39.041 38.487 -0.291 0.000 1.614 70 N HN 0.803 nan 8.380 nan 0.000 0.802 71 G N 0.912 109.503 108.800 -0.349 0.000 3.192 71 G HA2 0.072 4.032 3.960 -0.000 0.000 0.239 71 G HA3 0.072 4.032 3.960 -0.000 0.000 0.239 71 G C 0.117 175.032 174.900 0.026 0.000 1.084 71 G CA 0.156 45.213 45.100 -0.071 0.000 0.784 71 G HN 0.523 nan 8.290 nan 0.000 0.540 72 T N 1.302 115.850 114.554 -0.009 0.000 2.830 72 T HA -0.016 4.334 4.350 -0.000 0.000 0.282 72 T C 0.163 174.886 174.700 0.038 0.000 1.024 72 T CA 0.751 62.853 62.100 0.004 0.000 1.144 72 T CB 1.118 69.974 68.868 -0.019 0.000 1.035 72 T HN 0.399 nan 8.240 nan 0.000 0.507 73 E N 1.995 122.211 120.200 0.026 0.000 2.249 73 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 73 E C -0.761 175.835 176.600 -0.006 0.000 1.016 73 E CA -0.945 55.473 56.400 0.030 0.000 0.830 73 E CB 0.396 30.107 29.700 0.018 0.000 1.081 73 E HN 0.426 nan 8.360 nan 0.000 0.395 74 L N 0.857 122.065 121.223 -0.025 0.000 2.424 74 L HA 0.648 4.988 4.340 -0.000 0.000 0.258 74 L C -0.848 175.956 176.870 -0.108 0.000 0.995 74 L CA -0.691 54.111 54.840 -0.064 0.000 0.821 74 L CB 1.706 43.723 42.059 -0.069 0.000 1.383 74 L HN 0.258 nan 8.230 nan 0.000 0.410 75 T N 2.885 117.363 114.554 -0.126 0.000 2.840 75 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 75 T C -0.531 174.037 174.700 -0.220 0.000 0.991 75 T CA -0.221 61.773 62.100 -0.176 0.000 0.964 75 T CB 1.042 69.830 68.868 -0.133 0.000 0.954 75 T HN 0.582 nan 8.240 nan 0.000 0.438 76 L N 4.093 125.113 121.223 -0.339 0.000 2.280 76 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 76 L C 0.356 176.878 176.870 -0.580 0.000 1.023 76 L CA -0.793 53.778 54.840 -0.449 0.000 0.819 76 L CB 1.092 42.827 42.059 -0.539 0.000 1.212 76 L HN 0.375 nan 8.230 nan 0.000 0.420 77 R N 3.455 123.680 120.500 -0.458 0.000 2.294 77 R HA 0.560 4.899 4.340 -0.000 0.000 0.319 77 R C -1.205 174.905 176.300 -0.317 0.000 0.984 77 R CA -0.448 55.456 56.100 -0.327 0.000 0.861 77 R CB 1.264 31.483 30.300 -0.136 0.000 1.104 77 R HN 0.428 nan 8.270 nan 0.000 0.451 78 Y N -0.430 119.931 120.300 0.102 0.000 2.650 78 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 78 Y C 1.440 177.398 175.900 0.097 0.000 1.082 78 Y CA -1.005 57.169 58.100 0.124 0.000 1.171 78 Y CB 1.915 40.488 38.460 0.189 0.000 1.326 78 Y HN 0.529 nan 8.280 nan 0.000 0.513 79 S N -0.434 115.438 115.700 0.286 0.000 2.419 79 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 79 S C 1.337 176.026 174.600 0.148 0.000 1.016 79 S CA 1.897 60.200 58.200 0.173 0.000 0.974 79 S CB -0.415 62.871 63.200 0.143 0.000 0.786 79 S HN 0.858 nan 8.310 nan 0.000 0.492 80 T N -2.007 112.646 114.554 0.165 0.000 3.084 80 T HA 0.587 4.937 4.350 -0.000 0.000 0.270 80 T C 0.407 175.166 174.700 0.099 0.000 1.008 80 T CA 0.171 62.333 62.100 0.102 0.000 0.900 80 T CB 0.935 69.832 68.868 0.049 0.000 1.084 80 T HN 0.410 nan 8.240 nan 0.000 0.538 81 G N -0.207 108.718 108.800 0.208 0.000 2.356 81 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 81 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 81 G C -1.685 173.418 174.900 0.339 0.000 1.423 81 G CA -0.610 44.660 45.100 0.283 0.000 0.806 81 G HN 0.171 nan 8.290 nan 0.000 0.527 82 T N -0.447 114.267 114.554 0.266 0.000 2.909 82 T HA 0.777 5.127 4.350 -0.000 0.000 0.299 82 T C -0.540 174.032 174.700 -0.214 0.000 1.073 82 T CA -0.088 62.007 62.100 -0.009 0.000 0.999 82 T CB 1.715 70.543 68.868 -0.067 0.000 1.098 82 T HN 1.782 nan 8.240 nan 0.000 0.477 83 V N -0.540 119.121 119.914 -0.423 0.000 3.049 83 V HA 1.001 5.121 4.120 -0.000 0.000 0.309 83 V C -0.833 174.964 176.094 -0.494 0.000 1.148 83 V CA -0.645 61.288 62.300 -0.612 0.000 0.990 83 V CB 2.142 33.328 31.823 -1.062 0.000 1.039 83 V HN 0.856 nan 8.190 nan 0.000 0.430 84 S N 0.753 116.208 115.700 -0.410 0.000 2.627 84 S HA 1.066 5.536 4.470 -0.000 0.000 0.283 84 S C 0.119 174.594 174.600 -0.209 0.000 1.127 84 S CA -0.024 58.016 58.200 -0.267 0.000 0.863 84 S CB 1.760 64.861 63.200 -0.166 0.000 1.121 84 S HN 1.933 nan 8.310 nan 0.000 0.479 85 G N 0.403 109.139 108.800 -0.107 0.000 2.441 85 G HA2 0.494 4.454 3.960 -0.000 0.000 0.225 85 G HA3 0.494 4.454 3.960 -0.000 0.000 0.225 85 G C -2.239 172.727 174.900 0.110 0.000 1.200 85 G CA -0.515 44.583 45.100 -0.003 0.000 0.947 85 G HN 0.956 nan 8.290 nan 0.000 0.484 86 F N -0.482 119.422 119.950 -0.077 0.000 2.591 86 F HA 0.836 5.363 4.527 -0.000 0.000 0.309 86 F C -0.391 175.324 175.800 -0.142 0.000 1.098 86 F CA -1.732 56.214 58.000 -0.090 0.000 0.937 86 F CB 0.955 39.919 39.000 -0.060 0.000 1.250 86 F HN 0.448 nan 8.300 nan 0.000 0.447 87 L N 2.174 123.352 121.223 -0.075 0.000 2.483 87 L HA 0.420 4.760 4.340 -0.000 0.000 0.277 87 L C 0.268 176.975 176.870 -0.273 0.000 1.248 87 L CA 0.709 55.421 54.840 -0.213 0.000 0.825 87 L CB 0.824 42.805 42.059 -0.131 0.000 1.096 87 L HN 0.974 nan 8.230 nan 0.000 0.512 88 S N 0.435 115.855 115.700 -0.467 0.000 2.567 88 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 88 S C -1.157 173.193 174.600 -0.417 0.000 1.152 88 S CA -0.703 57.233 58.200 -0.440 0.000 0.835 88 S CB 2.452 65.338 63.200 -0.525 0.000 1.115 88 S HN 0.571 nan 8.310 nan 0.000 0.459 89 Q N 1.372 121.068 119.800 -0.174 0.000 2.304 89 Q HA 0.589 4.929 4.340 -0.000 0.000 0.270 89 Q C -2.115 174.004 176.000 0.199 0.000 1.035 89 Q CA -0.429 55.391 55.803 0.029 0.000 0.781 89 Q CB 1.476 30.192 28.738 -0.038 0.000 1.261 89 Q HN 0.683 nan 8.270 nan 0.000 0.444 90 D N 2.458 123.063 120.400 0.342 0.000 2.615 90 D HA 0.310 4.950 4.640 -0.000 0.000 0.267 90 D C -1.199 175.183 176.300 0.136 0.000 1.236 90 D CA -0.602 53.569 54.000 0.284 0.000 0.839 90 D CB 1.631 42.677 40.800 0.410 0.000 1.380 90 D HN 0.625 nan 8.370 nan 0.000 0.433 91 I N -0.222 120.409 120.570 0.102 0.000 2.428 91 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 91 I C -0.638 175.477 176.117 -0.004 0.000 1.019 91 I CA 0.002 61.331 61.300 0.048 0.000 1.351 91 I CB 0.541 38.575 38.000 0.057 0.000 1.412 91 I HN 0.212 nan 8.210 nan 0.000 0.513 92 I N 5.783 126.333 120.570 -0.033 0.000 2.404 92 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 92 I C -0.214 175.891 176.117 -0.020 0.000 0.992 92 I CA -0.601 60.656 61.300 -0.072 0.000 1.149 92 I CB 1.930 39.853 38.000 -0.128 0.000 1.315 92 I HN 0.615 nan 8.210 nan 0.000 0.446 93 T N 5.776 120.327 114.554 -0.006 0.000 2.738 93 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 93 T C 0.011 174.729 174.700 0.030 0.000 0.962 93 T CA -0.320 61.790 62.100 0.017 0.000 0.972 93 T CB 0.803 69.686 68.868 0.025 0.000 0.928 93 T HN 0.246 nan 8.240 nan 0.000 0.474 94 V N 3.130 123.066 119.914 0.037 0.000 2.235 94 V HA 0.489 4.608 4.120 -0.000 0.000 0.266 94 V C 1.021 177.135 176.094 0.034 0.000 1.055 94 V CA -0.924 61.412 62.300 0.060 0.000 0.844 94 V CB 0.274 32.141 31.823 0.074 0.000 1.097 94 V HN 1.164 nan 8.190 nan 0.000 0.453 95 G N 2.805 111.624 108.800 0.031 0.000 2.247 95 G HA2 0.129 4.089 3.960 -0.000 0.000 0.260 95 G HA3 0.129 4.089 3.960 -0.000 0.000 0.260 95 G C 1.186 176.094 174.900 0.013 0.000 0.852 95 G CA 0.648 45.757 45.100 0.014 0.000 1.281 95 G HN 2.027 nan 8.290 nan 0.000 0.378 96 G N 0.181 108.991 108.800 0.017 0.000 2.284 96 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.247 96 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.247 96 G C 0.504 175.416 174.900 0.019 0.000 1.012 96 G CA 0.505 45.615 45.100 0.017 0.000 0.618 96 G HN 1.362 nan 8.290 nan 0.000 0.521 97 I N 1.789 122.371 120.570 0.021 0.000 2.493 97 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 97 I C 0.312 176.441 176.117 0.020 0.000 0.998 97 I CA -0.241 61.071 61.300 0.021 0.000 1.137 97 I CB 2.265 40.280 38.000 0.025 0.000 1.310 97 I HN 0.260 nan 8.210 nan 0.000 0.445 98 T N 3.087 117.651 114.554 0.017 0.000 2.841 98 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 98 T C -0.939 173.768 174.700 0.013 0.000 0.991 98 T CA -0.797 61.312 62.100 0.016 0.000 0.966 98 T CB 1.736 70.617 68.868 0.020 0.000 0.962 98 T HN 0.393 nan 8.240 nan 0.000 0.438 99 V N 2.753 122.673 119.914 0.010 0.000 2.668 99 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 99 V C -0.325 175.778 176.094 0.014 0.000 1.071 99 V CA -0.426 61.879 62.300 0.009 0.000 0.894 99 V CB 2.203 34.028 31.823 0.003 0.000 1.008 99 V HN 1.125 nan 8.190 nan 0.000 0.425 100 T N 6.155 120.723 114.554 0.022 0.000 2.784 100 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 100 T C -0.332 174.393 174.700 0.042 0.000 0.942 100 T CA 0.572 62.694 62.100 0.037 0.000 1.161 100 T CB 0.519 69.409 68.868 0.036 0.000 0.885 100 T HN 0.849 nan 8.240 nan 0.000 0.534 101 Q N 3.162 123.000 119.800 0.065 0.000 2.375 101 Q HA 0.483 4.823 4.340 -0.000 0.000 0.271 101 Q C -1.038 175.067 176.000 0.176 0.000 1.074 101 Q CA -0.788 55.067 55.803 0.086 0.000 0.808 101 Q CB 1.209 29.977 28.738 0.050 0.000 1.327 101 Q HN 0.417 nan 8.270 nan 0.000 0.441 102 M N 5.115 124.788 119.600 0.121 0.000 2.077 102 M HA 0.326 4.806 4.480 -0.000 0.000 0.348 102 M C -1.024 175.354 176.300 0.130 0.000 1.252 102 M CA -0.122 55.224 55.300 0.076 0.000 1.096 102 M CB -0.610 31.992 32.600 0.003 0.000 1.568 102 M HN 0.661 nan 8.290 nan 0.000 0.456 103 F N 0.488 120.389 119.950 -0.082 0.000 2.661 103 F HA 0.967 5.494 4.527 -0.000 0.000 0.347 103 F C 0.232 175.973 175.800 -0.098 0.000 1.086 103 F CA -1.709 56.236 58.000 -0.093 0.000 1.016 103 F CB 0.563 39.461 39.000 -0.170 0.000 1.368 103 F HN 0.456 nan 8.300 nan 0.000 0.505 104 G N 0.033 108.827 108.800 -0.011 0.000 2.379 104 G HA2 0.483 4.443 3.960 -0.000 0.000 0.327 104 G HA3 0.483 4.443 3.960 -0.000 0.000 0.327 104 G C -1.438 173.348 174.900 -0.190 0.000 1.145 104 G CA -0.733 44.260 45.100 -0.180 0.000 0.905 104 G HN 0.642 nan 8.290 nan 0.000 0.466 105 E N 1.828 121.700 120.200 -0.547 0.000 2.014 105 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 105 E C -0.310 176.051 176.600 -0.398 0.000 0.997 105 E CA -0.403 55.688 56.400 -0.515 0.000 0.804 105 E CB 2.039 31.086 29.700 -1.088 0.000 1.090 105 E HN 0.158 nan 8.360 nan 0.000 0.401 106 V N 3.444 123.283 119.914 -0.125 0.000 2.521 106 V HA -0.015 4.105 4.120 -0.000 0.000 0.286 106 V C 1.290 177.345 176.094 -0.066 0.000 1.034 106 V CA 0.756 62.960 62.300 -0.161 0.000 1.045 106 V CB 1.011 32.697 31.823 -0.228 0.000 0.974 106 V HN 0.803 nan 8.190 nan 0.000 0.480 107 T N 0.681 115.208 114.554 -0.046 0.000 3.084 107 T HA 0.355 4.705 4.350 -0.000 0.000 0.270 107 T C 0.223 174.925 174.700 0.003 0.000 1.008 107 T CA -0.229 61.911 62.100 0.066 0.000 0.900 107 T CB 0.071 69.058 68.868 0.198 0.000 1.084 107 T HN 0.606 nan 8.240 nan 0.000 0.538 108 E N 1.141 121.207 120.200 -0.224 0.000 2.409 108 E HA 0.389 4.739 4.350 -0.000 0.000 0.259 108 E C -1.678 174.482 176.600 -0.733 0.000 0.932 108 E CA -0.149 55.935 56.400 -0.525 0.000 0.809 108 E CB 1.762 31.262 29.700 -0.334 0.000 1.341 108 E HN 0.275 nan 8.360 nan 0.000 0.405 109 M N 4.436 123.486 119.600 -0.917 0.000 2.065 109 M HA 0.343 4.823 4.480 -0.000 0.000 0.308 109 M C -2.669 173.309 176.300 -0.538 0.000 0.939 109 M CA -1.913 52.977 55.300 -0.682 0.000 0.890 109 M CB 1.077 33.439 32.600 -0.397 0.000 1.383 109 M HN 0.021 nan 8.290 nan 0.000 0.381 110 P HA -0.034 nan 4.420 nan 0.000 0.258 110 P C 0.215 177.558 177.300 0.071 0.000 1.172 110 P CA 0.282 63.325 63.100 -0.096 0.000 0.762 110 P CB 0.702 32.411 31.700 0.015 0.000 0.764 111 A N 5.316 128.172 122.820 0.061 0.000 1.882 111 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 111 A C 1.045 178.652 177.584 0.039 0.000 1.253 111 A CA 1.368 53.421 52.037 0.025 0.000 0.664 111 A CB -1.250 17.755 19.000 0.008 0.000 0.838 111 A HN 0.568 nan 8.150 nan 0.000 0.460 112 L N 0.946 122.195 121.223 0.043 0.000 2.281 112 L HA 0.236 4.576 4.340 -0.000 0.000 0.285 112 L C -1.397 175.515 176.870 0.070 0.000 1.074 112 L CA -1.503 53.352 54.840 0.024 0.000 0.817 112 L CB 1.705 43.773 42.059 0.014 0.000 1.168 112 L HN 0.238 nan 8.230 nan 0.000 0.434 113 P HA 0.023 nan 4.420 nan 0.000 0.252 113 P C 0.932 178.113 177.300 -0.199 0.000 1.211 113 P CA 0.255 63.265 63.100 -0.149 0.000 0.824 113 P CB 0.257 31.813 31.700 -0.239 0.000 1.077 114 F N -0.273 119.664 119.950 -0.021 0.000 2.717 114 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 114 F C 1.991 177.730 175.800 -0.102 0.000 1.268 114 F CA 0.704 58.679 58.000 -0.042 0.000 1.466 114 F CB -0.631 38.366 39.000 -0.005 0.000 1.120 114 F HN -0.083 nan 8.300 nan 0.000 0.596 115 M N -0.761 118.830 119.600 -0.015 0.000 2.333 115 M HA 0.220 4.700 4.480 -0.000 0.000 0.257 115 M C 1.161 177.435 176.300 -0.043 0.000 1.078 115 M CA 0.722 55.971 55.300 -0.086 0.000 1.005 115 M CB 0.002 32.529 32.600 -0.121 0.000 1.444 115 M HN 0.249 nan 8.290 nan 0.000 0.496 116 L N -0.897 120.293 121.223 -0.054 0.000 2.781 116 L HA 0.372 4.712 4.340 -0.000 0.000 0.245 116 L C 0.943 177.741 176.870 -0.120 0.000 1.118 116 L CA -0.236 54.572 54.840 -0.054 0.000 0.918 116 L CB -0.015 42.021 42.059 -0.040 0.000 1.246 116 L HN 0.045 nan 8.230 nan 0.000 0.526 117 A N 0.989 123.672 122.820 -0.228 0.000 2.489 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.289 117 A C 1.153 178.361 177.584 -0.626 0.000 1.216 117 A CA -0.069 51.579 52.037 -0.647 0.000 0.883 117 A CB -0.012 18.264 19.000 -1.207 0.000 1.110 117 A HN 0.179 nan 8.150 nan 0.000 0.523 118 E N 1.581 121.492 120.200 -0.481 0.000 2.401 118 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 118 E C 0.085 176.221 176.600 -0.774 0.000 1.023 118 E CA 0.604 56.660 56.400 -0.573 0.000 0.859 118 E CB -0.301 29.027 29.700 -0.620 0.000 0.780 118 E HN 0.787 nan 8.360 nan 0.000 0.523 119 F N -0.950 118.520 119.950 -0.801 0.000 2.440 119 F HA 0.427 4.953 4.527 -0.000 0.000 0.328 119 F C 0.942 176.377 175.800 -0.609 0.000 1.070 119 F CA -1.245 56.292 58.000 -0.771 0.000 1.011 119 F CB 0.699 39.330 39.000 -0.615 0.000 1.226 119 F HN -0.398 nan 8.300 nan 0.000 0.491 120 D N 0.844 121.058 120.400 -0.310 0.000 2.232 120 D HA 0.211 4.851 4.640 -0.000 0.000 0.220 120 D C 0.941 177.133 176.300 -0.181 0.000 0.982 120 D CA 1.275 55.132 54.000 -0.239 0.000 0.892 120 D CB -0.311 40.506 40.800 0.029 0.000 1.040 120 D HN 0.738 nan 8.370 nan 0.000 0.463 121 G N -0.492 108.124 108.800 -0.307 0.000 3.211 121 G HA2 0.562 4.521 3.960 -0.000 0.000 0.262 121 G HA3 0.562 4.521 3.960 -0.000 0.000 0.262 121 G C -1.287 173.108 174.900 -0.841 0.000 1.352 121 G CA -0.325 44.252 45.100 -0.871 0.000 1.004 121 G HN 0.018 nan 8.290 nan 0.000 0.559 122 V N -0.563 118.578 119.914 -1.288 0.000 2.789 122 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 122 V C -0.721 175.018 176.094 -0.591 0.000 1.073 122 V CA -0.622 61.195 62.300 -0.805 0.000 0.921 122 V CB 2.033 33.528 31.823 -0.546 0.000 1.009 122 V HN 0.492 nan 8.190 nan 0.000 0.426 123 V N 3.172 122.798 119.914 -0.479 0.000 2.325 123 V HA 0.539 4.658 4.120 -0.000 0.000 0.280 123 V C 0.763 176.761 176.094 -0.160 0.000 1.016 123 V CA -0.467 61.628 62.300 -0.341 0.000 0.818 123 V CB 1.496 33.016 31.823 -0.505 0.000 1.019 123 V HN 1.004 nan 8.190 nan 0.000 0.434 124 G N 5.016 113.790 108.800 -0.042 0.000 2.343 124 G HA2 0.343 4.303 3.960 -0.000 0.000 0.254 124 G HA3 0.343 4.303 3.960 -0.000 0.000 0.254 124 G C 0.542 175.441 174.900 -0.001 0.000 1.277 124 G CA -0.306 44.810 45.100 0.027 0.000 0.909 124 G HN 0.531 nan 8.290 nan 0.000 0.502 125 M N 2.643 122.226 119.600 -0.030 0.000 2.356 125 M HA 0.187 4.667 4.480 -0.000 0.000 0.262 125 M C 1.386 177.765 176.300 0.132 0.000 1.097 125 M CA -0.622 54.598 55.300 -0.133 0.000 0.991 125 M CB 0.253 32.601 32.600 -0.419 0.000 1.450 125 M HN 0.527 nan 8.290 nan 0.000 0.495 126 G N 0.069 108.982 108.800 0.188 0.000 2.653 126 G HA2 0.388 4.348 3.960 -0.000 0.000 0.265 126 G HA3 0.388 4.348 3.960 -0.000 0.000 0.265 126 G C -0.590 174.361 174.900 0.086 0.000 1.237 126 G CA -0.495 44.765 45.100 0.267 0.000 0.946 126 G HN 0.126 nan 8.290 nan 0.000 0.522 127 F N -0.947 119.021 119.950 0.030 0.000 2.406 127 F HA 0.249 4.776 4.527 -0.000 0.000 0.327 127 F C 1.737 177.554 175.800 0.029 0.000 1.153 127 F CA -0.363 57.632 58.000 -0.009 0.000 1.218 127 F CB 1.059 39.972 39.000 -0.146 0.000 1.215 127 F HN 0.304 nan 8.300 nan 0.000 0.570 128 I N 0.788 121.487 120.570 0.215 0.000 2.264 128 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 128 I C 1.804 177.988 176.117 0.112 0.000 1.111 128 I CA 1.435 62.816 61.300 0.134 0.000 1.382 128 I CB -0.074 37.989 38.000 0.105 0.000 1.060 128 I HN 0.678 nan 8.210 nan 0.000 0.418 129 E N 0.428 120.696 120.200 0.114 0.000 2.171 129 E HA -0.278 4.071 4.350 -0.000 0.000 0.197 129 E C 1.999 178.634 176.600 0.059 0.000 0.997 129 E CA 1.250 57.684 56.400 0.056 0.000 0.810 129 E CB -0.089 29.613 29.700 0.004 0.000 0.738 129 E HN 0.547 nan 8.360 nan 0.000 0.467 130 Q N -0.562 119.294 119.800 0.095 0.000 2.402 130 Q HA 0.216 4.556 4.340 -0.000 0.000 0.206 130 Q C 0.260 176.313 176.000 0.088 0.000 0.919 130 Q CA 0.418 56.276 55.803 0.091 0.000 0.923 130 Q CB 0.353 29.167 28.738 0.126 0.000 1.048 130 Q HN 0.186 nan 8.270 nan 0.000 0.515 131 A N 1.733 124.608 122.820 0.091 0.000 2.548 131 A HA 0.135 4.455 4.320 -0.000 0.000 0.247 131 A C 0.186 177.800 177.584 0.051 0.000 1.067 131 A CA 0.073 52.157 52.037 0.079 0.000 0.757 131 A CB -0.242 18.804 19.000 0.077 0.000 0.996 131 A HN 0.246 nan 8.150 nan 0.000 0.504 132 I N 1.989 122.583 120.570 0.041 0.000 2.474 132 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 132 I C 1.422 177.543 176.117 0.006 0.000 1.048 132 I CA 1.055 62.362 61.300 0.013 0.000 1.383 132 I CB 1.084 39.077 38.000 -0.011 0.000 1.412 132 I HN 1.026 nan 8.210 nan 0.000 0.531 133 G N 5.396 114.195 108.800 -0.002 0.000 2.147 133 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 133 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 133 G C 0.610 175.511 174.900 0.003 0.000 1.005 133 G CA 0.303 45.399 45.100 -0.005 0.000 0.713 133 G HN 0.948 nan 8.290 nan 0.000 0.515 134 R N -3.182 117.325 120.500 0.012 0.000 3.460 134 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 134 R C 0.068 176.380 176.300 0.020 0.000 1.028 134 R CA 1.269 57.380 56.100 0.018 0.000 0.688 134 R CB -2.729 27.579 30.300 0.013 0.000 1.062 134 R HN 1.113 nan 8.270 nan 0.000 0.463 135 V N 0.820 120.748 119.914 0.024 0.000 2.488 135 V HA 0.189 4.309 4.120 -0.000 0.000 0.277 135 V C 0.874 176.992 176.094 0.040 0.000 1.046 135 V CA -0.004 62.311 62.300 0.025 0.000 0.986 135 V CB 1.509 33.346 31.823 0.023 0.000 0.989 135 V HN 0.449 nan 8.190 nan 0.000 0.475 136 T N 8.471 123.046 114.554 0.036 0.000 2.792 136 T HA 0.117 4.467 4.350 -0.000 0.000 0.286 136 T C -2.168 172.564 174.700 0.053 0.000 0.970 136 T CA -0.338 61.788 62.100 0.043 0.000 1.187 136 T CB 0.248 69.134 68.868 0.031 0.000 0.915 136 T HN 0.509 nan 8.240 nan 0.000 0.529 137 P HA 0.093 nan 4.420 nan 0.000 0.268 137 P C 1.172 178.518 177.300 0.077 0.000 1.208 137 P CA -0.448 62.700 63.100 0.080 0.000 0.777 137 P CB 0.448 32.206 31.700 0.097 0.000 0.875 138 I N 2.565 123.180 120.570 0.075 0.000 2.194 138 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 138 I C 1.812 177.994 176.117 0.108 0.000 1.093 138 I CA 1.741 63.083 61.300 0.070 0.000 1.355 138 I CB -0.528 37.503 38.000 0.051 0.000 1.046 138 I HN 0.328 nan 8.210 nan 0.000 0.413 139 F N 0.875 120.801 119.950 -0.040 0.000 2.206 139 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 139 F C 2.260 178.067 175.800 0.012 0.000 1.090 139 F CA 1.541 59.521 58.000 -0.033 0.000 1.323 139 F CB -0.199 38.765 39.000 -0.061 0.000 1.028 139 F HN 0.137 nan 8.300 nan 0.000 0.492 140 D N 0.242 120.657 120.400 0.026 0.000 2.104 140 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 140 D C 1.694 177.936 176.300 -0.098 0.000 0.994 140 D CA 1.613 55.583 54.000 -0.050 0.000 0.830 140 D CB -0.645 40.173 40.800 0.030 0.000 0.959 140 D HN 0.484 nan 8.370 nan 0.000 0.452 141 N N 0.476 119.145 118.700 -0.052 0.000 2.084 141 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 141 N C 2.140 177.597 175.510 -0.088 0.000 1.030 141 N CA 0.558 53.580 53.050 -0.048 0.000 0.849 141 N CB -0.015 38.464 38.487 -0.012 0.000 1.012 141 N HN 0.135 nan 8.380 nan 0.000 0.423 142 I N 0.997 121.491 120.570 -0.127 0.000 2.286 142 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 142 I C 1.802 177.783 176.117 -0.227 0.000 1.115 142 I CA 0.691 61.900 61.300 -0.151 0.000 1.392 142 I CB -0.171 37.745 38.000 -0.140 0.000 1.065 142 I HN 0.200 nan 8.210 nan 0.000 0.418 143 I N 0.395 120.746 120.570 -0.365 0.000 2.394 143 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 143 I C 2.594 178.619 176.117 -0.154 0.000 1.136 143 I CA 1.367 62.475 61.300 -0.320 0.000 1.425 143 I CB -1.075 36.700 38.000 -0.375 0.000 1.079 143 I HN 0.152 nan 8.210 nan 0.000 0.425 144 S N 0.830 116.458 115.700 -0.119 0.000 2.399 144 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 144 S C 1.722 176.292 174.600 -0.050 0.000 1.022 144 S CA 1.041 59.202 58.200 -0.065 0.000 0.983 144 S CB -0.291 62.882 63.200 -0.046 0.000 0.803 144 S HN 0.659 nan 8.310 nan 0.000 0.480 145 Q N 1.135 120.901 119.800 -0.056 0.000 2.482 145 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 145 Q C 0.922 176.903 176.000 -0.031 0.000 0.961 145 Q CA 0.425 56.206 55.803 -0.035 0.000 0.945 145 Q CB -0.669 28.052 28.738 -0.029 0.000 1.012 145 Q HN 0.342 nan 8.270 nan 0.000 0.515 146 G N 1.508 110.283 108.800 -0.042 0.000 2.369 146 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.286 146 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.286 146 G C 0.510 175.400 174.900 -0.017 0.000 0.938 146 G CA 0.596 45.678 45.100 -0.030 0.000 1.271 146 G HN 0.698 nan 8.290 nan 0.000 0.488 147 V N -2.487 117.416 119.914 -0.018 0.000 3.480 147 V HA 0.471 4.591 4.120 -0.000 0.000 0.263 147 V C 1.350 177.449 176.094 0.009 0.000 1.442 147 V CA 0.047 62.346 62.300 -0.002 0.000 1.053 147 V CB -0.076 31.746 31.823 -0.001 0.000 0.846 147 V HN 0.333 nan 8.190 nan 0.000 0.440 148 L N 1.954 123.181 121.223 0.006 0.000 2.453 148 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 148 L C 1.762 178.659 176.870 0.045 0.000 1.182 148 L CA 0.292 55.154 54.840 0.037 0.000 0.858 148 L CB 0.776 42.861 42.059 0.044 0.000 1.120 148 L HN 0.223 nan 8.230 nan 0.000 0.474 149 K N 1.796 122.231 120.400 0.060 0.000 2.209 149 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 149 K C 0.003 176.640 176.600 0.062 0.000 1.048 149 K CA 1.260 57.580 56.287 0.055 0.000 0.940 149 K CB 0.327 32.863 32.500 0.060 0.000 0.729 149 K HN 0.609 nan 8.250 nan 0.000 0.451 150 E N -0.569 119.684 120.200 0.087 0.000 2.390 150 E HA 0.026 4.376 4.350 -0.000 0.000 0.277 150 E C -1.630 175.059 176.600 0.148 0.000 0.939 150 E CA -0.580 55.876 56.400 0.093 0.000 0.769 150 E CB 1.632 31.383 29.700 0.085 0.000 1.251 150 E HN -0.048 nan 8.360 nan 0.000 0.450 151 D N 2.300 122.784 120.400 0.140 0.000 2.982 151 D HA 0.110 4.750 4.640 -0.000 0.000 0.238 151 D C -0.804 175.705 176.300 0.348 0.000 1.168 151 D CA 0.259 54.391 54.000 0.220 0.000 0.947 151 D CB -0.365 40.524 40.800 0.149 0.000 1.147 151 D HN 0.253 nan 8.370 nan 0.000 0.450 152 V N -1.525 118.613 119.914 0.373 0.000 3.206 152 V HA 0.843 4.962 4.120 -0.000 0.000 0.305 152 V C -1.240 174.985 176.094 0.220 0.000 1.257 152 V CA -1.209 61.214 62.300 0.205 0.000 1.057 152 V CB 2.037 33.865 31.823 0.009 0.000 1.075 152 V HN 0.009 nan 8.190 nan 0.000 0.443 153 F N -0.598 119.295 119.950 -0.095 0.000 2.608 153 F HA 0.942 5.469 4.527 -0.000 0.000 0.309 153 F C -0.538 175.250 175.800 -0.021 0.000 1.103 153 F CA -0.662 57.248 58.000 -0.150 0.000 0.954 153 F CB 1.506 40.242 39.000 -0.440 0.000 1.267 153 F HN 0.562 nan 8.300 nan 0.000 0.444 154 S N 1.652 117.452 115.700 0.166 0.000 2.607 154 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 154 S C -1.598 173.008 174.600 0.011 0.000 1.086 154 S CA -0.543 57.738 58.200 0.134 0.000 0.995 154 S CB 1.568 64.922 63.200 0.258 0.000 1.084 154 S HN 0.494 nan 8.310 nan 0.000 0.507 155 F N 1.734 121.499 119.950 -0.307 0.000 2.532 155 F HA 0.530 5.057 4.527 -0.000 0.000 0.321 155 F C -0.755 174.660 175.800 -0.643 0.000 1.089 155 F CA -0.779 56.986 58.000 -0.392 0.000 0.926 155 F CB 1.558 40.333 39.000 -0.375 0.000 1.168 155 F HN 0.576 nan 8.300 nan 0.000 0.459 156 Y N 4.207 124.260 120.300 -0.412 0.000 2.331 156 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 156 Y C -2.010 173.895 175.900 0.009 0.000 1.020 156 Y CA -1.492 56.433 58.100 -0.292 0.000 1.136 156 Y CB 0.710 39.066 38.460 -0.174 0.000 1.157 156 Y HN 0.578 nan 8.280 nan 0.000 0.444 157 Y N 5.281 125.153 120.300 -0.714 0.000 2.352 157 Y HA 0.300 4.849 4.550 -0.000 0.000 0.339 157 Y C 0.154 175.579 175.900 -0.792 0.000 0.992 157 Y CA -1.189 56.441 58.100 -0.783 0.000 1.100 157 Y CB 1.686 39.614 38.460 -0.888 0.000 1.192 157 Y HN 0.629 nan 8.280 nan 0.000 0.458 158 N N 2.345 120.805 118.700 -0.399 0.000 2.458 158 N HA 0.319 5.059 4.740 -0.000 0.000 0.271 158 N C -0.951 174.594 175.510 0.059 0.000 1.210 158 N CA -0.565 52.368 53.050 -0.195 0.000 0.978 158 N CB 0.876 39.315 38.487 -0.081 0.000 1.206 158 N HN 0.576 nan 8.380 nan 0.000 0.536 159 R N 0.660 121.209 120.500 0.082 0.000 2.368 159 R HA 0.206 4.545 4.340 -0.000 0.000 0.302 159 R C -0.678 175.665 176.300 0.071 0.000 1.002 159 R CA -0.771 55.391 56.100 0.103 0.000 0.929 159 R CB 0.614 30.972 30.300 0.097 0.000 1.073 159 R HN 0.534 nan 8.270 nan 0.000 0.464 160 D N 0.933 121.364 120.400 0.053 0.000 2.472 160 D HA 0.024 4.663 4.640 -0.000 0.000 0.237 160 D C -0.748 175.561 176.300 0.014 0.000 1.141 160 D CA 0.985 54.983 54.000 -0.004 0.000 0.875 160 D CB 0.734 41.504 40.800 -0.050 0.000 1.192 160 D HN 0.324 nan 8.370 nan 0.000 0.450 161 S N 2.103 117.803 115.700 0.000 0.000 2.572 161 S HA 0.193 4.662 4.470 -0.000 0.000 0.274 161 S C 0.357 174.959 174.600 0.003 0.000 1.150 161 S CA -0.703 57.506 58.200 0.014 0.000 0.944 161 S CB 1.920 65.138 63.200 0.030 0.000 1.071 161 S HN 0.388 nan 8.310 nan 0.000 0.479 162 E N 1.731 121.935 120.200 0.007 0.000 2.190 162 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 162 E C 0.916 177.522 176.600 0.011 0.000 0.978 162 E CA 0.541 56.943 56.400 0.004 0.000 0.839 162 E CB 0.159 29.862 29.700 0.004 0.000 0.787 162 E HN 0.628 nan 8.360 nan 0.000 0.473 163 N N 0.095 118.805 118.700 0.016 0.000 2.378 163 N HA 0.053 4.793 4.740 -0.000 0.000 0.243 163 N C -0.616 174.905 175.510 0.019 0.000 1.137 163 N CA 0.054 53.114 53.050 0.017 0.000 0.862 163 N CB 1.011 39.509 38.487 0.019 0.000 1.116 163 N HN -0.137 nan 8.380 nan 0.000 0.499 164 S N 0.407 116.119 115.700 0.019 0.000 2.584 164 S HA 0.102 4.572 4.470 -0.000 0.000 0.280 164 S C -1.187 173.426 174.600 0.021 0.000 1.162 164 S CA -0.481 57.732 58.200 0.023 0.000 0.951 164 S CB 1.424 64.643 63.200 0.032 0.000 1.108 164 S HN 0.040 nan 8.310 nan 0.000 0.464 165 Q N 2.584 122.396 119.800 0.020 0.000 2.642 165 Q HA 0.385 4.725 4.340 -0.000 0.000 0.319 165 Q C 0.397 176.411 176.000 0.024 0.000 1.030 165 Q CA 0.217 56.031 55.803 0.017 0.000 0.943 165 Q CB 0.040 28.788 28.738 0.016 0.000 1.323 165 Q HN 0.595 nan 8.270 nan 0.000 0.419 166 S N -0.366 115.352 115.700 0.031 0.000 2.617 166 S HA 0.265 4.735 4.470 -0.000 0.000 0.259 166 S C -0.260 174.369 174.600 0.048 0.000 1.301 166 S CA -0.720 57.510 58.200 0.050 0.000 0.984 166 S CB 0.300 63.540 63.200 0.067 0.000 0.954 166 S HN 0.546 nan 8.310 nan 0.000 0.572 167 L N 2.987 124.260 121.223 0.083 0.000 2.477 167 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 167 L C 1.260 178.164 176.870 0.056 0.000 1.157 167 L CA 0.757 55.647 54.840 0.084 0.000 0.889 167 L CB 0.227 42.377 42.059 0.151 0.000 1.158 167 L HN 0.752 nan 8.230 nan 0.000 0.473 168 G N 3.313 112.108 108.800 -0.009 0.000 2.464 168 G HA2 0.416 4.376 3.960 -0.000 0.000 0.217 168 G HA3 0.416 4.376 3.960 -0.000 0.000 0.217 168 G C 0.554 175.436 174.900 -0.030 0.000 1.138 168 G CA 0.548 45.610 45.100 -0.064 0.000 0.793 168 G HN 1.189 nan 8.290 nan 0.000 0.539 169 G N -1.810 106.978 108.800 -0.020 0.000 2.316 169 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 169 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 169 G C -1.994 172.927 174.900 0.034 0.000 1.399 169 G CA -0.281 44.794 45.100 -0.042 0.000 0.833 169 G HN 0.458 nan 8.290 nan 0.000 0.565 170 Q N -0.517 119.317 119.800 0.057 0.000 2.352 170 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 170 Q C -1.943 173.943 176.000 -0.189 0.000 1.006 170 Q CA -0.892 54.895 55.803 -0.027 0.000 0.880 170 Q CB 2.568 31.331 28.738 0.042 0.000 1.392 170 Q HN 0.927 nan 8.270 nan 0.000 0.401 171 I N 3.375 123.710 120.570 -0.391 0.000 2.433 171 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 171 I C -1.560 174.330 176.117 -0.379 0.000 1.001 171 I CA -0.920 59.976 61.300 -0.672 0.000 1.119 171 I CB 1.768 39.014 38.000 -1.256 0.000 1.289 171 I HN 0.489 nan 8.210 nan 0.000 0.438 172 V N 8.116 127.905 119.914 -0.210 0.000 2.376 172 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 172 V C -0.012 176.090 176.094 0.014 0.000 1.015 172 V CA -0.561 61.713 62.300 -0.043 0.000 0.834 172 V CB 1.351 33.237 31.823 0.105 0.000 1.001 172 V HN 0.581 nan 8.190 nan 0.000 0.428 173 L N 4.433 125.661 121.223 0.008 0.000 2.331 173 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 173 L C 1.403 178.393 176.870 0.200 0.000 1.106 173 L CA 0.834 55.758 54.840 0.139 0.000 0.824 173 L CB 0.791 42.934 42.059 0.140 0.000 1.142 173 L HN 0.927 nan 8.230 nan 0.000 0.443 174 G N 1.893 110.872 108.800 0.298 0.000 2.179 174 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.260 174 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.260 174 G C 0.287 175.286 174.900 0.164 0.000 0.977 174 G CA -0.009 45.229 45.100 0.230 0.000 0.641 174 G HN 1.250 nan 8.290 nan 0.000 0.533 175 G N -2.024 106.871 108.800 0.158 0.000 2.364 175 G HA2 0.727 4.687 3.960 -0.000 0.000 0.286 175 G HA3 0.727 4.687 3.960 -0.000 0.000 0.286 175 G C -0.844 174.169 174.900 0.187 0.000 1.241 175 G CA 0.754 45.942 45.100 0.146 0.000 0.887 175 G HN 1.215 nan 8.290 nan 0.000 0.484 176 S N -0.749 115.099 115.700 0.246 0.000 2.661 176 S HA 0.662 5.132 4.470 -0.000 0.000 0.285 176 S C -1.980 172.826 174.600 0.343 0.000 1.138 176 S CA -0.544 57.897 58.200 0.402 0.000 0.855 176 S CB 2.191 65.695 63.200 0.506 0.000 1.136 176 S HN 0.690 nan 8.310 nan 0.000 0.484 177 D N 1.007 121.637 120.400 0.382 0.000 2.453 177 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 177 D C -2.061 174.134 176.300 -0.175 0.000 1.088 177 D CA -2.252 51.841 54.000 0.154 0.000 0.854 177 D CB 1.572 42.531 40.800 0.265 0.000 1.076 177 D HN -0.020 nan 8.370 nan 0.000 0.533 178 P HA -0.138 nan 4.420 nan 0.000 0.220 178 P C 1.279 178.093 177.300 -0.809 0.000 1.144 178 P CA 0.757 63.290 63.100 -0.945 0.000 0.800 178 P CB 0.377 31.776 31.700 -0.500 0.000 0.772 179 Q N -1.327 118.146 119.800 -0.546 0.000 2.364 179 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 179 Q C 0.949 176.462 176.000 -0.811 0.000 0.977 179 Q CA 1.509 56.947 55.803 -0.610 0.000 0.885 179 Q CB -0.600 27.773 28.738 -0.608 0.000 0.941 179 Q HN 0.576 nan 8.270 nan 0.000 0.464 180 H N -2.018 116.815 119.070 -0.396 0.000 2.672 180 H HA 0.140 4.696 4.556 -0.000 0.000 0.277 180 H C -0.625 174.619 175.328 -0.141 0.000 1.074 180 H CA -0.268 55.565 56.048 -0.358 0.000 1.173 180 H CB 0.387 29.798 29.762 -0.585 0.000 1.558 180 H HN 0.142 nan 8.280 nan 0.000 0.539 181 Y N -1.689 118.440 120.300 -0.286 0.000 2.609 181 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 181 Y C -1.136 174.618 175.900 -0.244 0.000 1.058 181 Y CA -1.584 56.365 58.100 -0.252 0.000 1.055 181 Y CB 1.425 39.596 38.460 -0.482 0.000 1.292 181 Y HN -0.123 nan 8.280 nan 0.000 0.476 182 E N 1.087 121.302 120.200 0.024 0.000 2.207 182 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 182 E C 0.132 176.736 176.600 0.007 0.000 0.927 182 E CA -0.633 55.736 56.400 -0.051 0.000 0.799 182 E CB 1.957 31.638 29.700 -0.031 0.000 1.172 182 E HN 1.169 nan 8.360 nan 0.000 0.404 183 G N 2.722 111.500 108.800 -0.036 0.000 2.539 183 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 183 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 183 G C -0.583 174.312 174.900 -0.008 0.000 1.233 183 G CA -0.058 45.031 45.100 -0.018 0.000 0.936 183 G HN 0.629 nan 8.290 nan 0.000 0.571 184 N N -0.974 117.709 118.700 -0.029 0.000 2.402 184 N HA 0.685 5.425 4.740 -0.000 0.000 0.294 184 N C -0.508 174.925 175.510 -0.128 0.000 1.203 184 N CA -0.729 52.297 53.050 -0.041 0.000 0.838 184 N CB 1.234 39.764 38.487 0.072 0.000 1.306 184 N HN 0.413 nan 8.380 nan 0.000 0.510 185 F N 0.302 120.224 119.950 -0.047 0.000 2.410 185 F HA 0.196 4.723 4.527 -0.000 0.000 0.334 185 F C 0.908 176.625 175.800 -0.139 0.000 1.134 185 F CA 0.050 57.912 58.000 -0.230 0.000 1.227 185 F CB 0.674 39.341 39.000 -0.555 0.000 1.194 185 F HN 0.301 nan 8.300 nan 0.000 0.571 186 H N 2.265 121.299 119.070 -0.060 0.000 2.600 186 H HA 0.351 4.907 4.556 -0.000 0.000 0.357 186 H C -1.680 173.548 175.328 -0.167 0.000 1.106 186 H CA -0.714 55.354 56.048 0.034 0.000 1.193 186 H CB 1.301 31.143 29.762 0.133 0.000 1.594 186 H HN 0.529 nan 8.280 nan 0.000 0.526 187 Y N 3.108 123.094 120.300 -0.523 0.000 2.528 187 Y HA 0.405 4.955 4.550 -0.000 0.000 0.335 187 Y C -0.142 175.560 175.900 -0.331 0.000 1.093 187 Y CA -0.999 56.894 58.100 -0.345 0.000 1.134 187 Y CB 1.422 39.727 38.460 -0.259 0.000 1.253 187 Y HN 0.425 nan 8.280 nan 0.000 0.478 188 I N 1.612 122.175 120.570 -0.011 0.000 2.447 188 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 188 I C -0.575 175.562 176.117 0.033 0.000 1.023 188 I CA -0.727 60.599 61.300 0.043 0.000 1.083 188 I CB 1.356 39.410 38.000 0.091 0.000 1.245 188 I HN 0.561 nan 8.210 nan 0.000 0.434 189 N N 5.332 124.052 118.700 0.034 0.000 2.482 189 N HA 0.435 5.175 4.740 -0.000 0.000 0.260 189 N C -0.702 174.823 175.510 0.025 0.000 1.236 189 N CA -0.682 52.382 53.050 0.023 0.000 0.938 189 N CB 0.795 39.286 38.487 0.007 0.000 1.128 189 N HN 0.382 nan 8.380 nan 0.000 0.448 190 L N 2.156 123.388 121.223 0.015 0.000 2.436 190 L HA 0.096 4.436 4.340 -0.000 0.000 0.265 190 L C 1.541 178.388 176.870 -0.037 0.000 1.168 190 L CA -0.606 54.230 54.840 -0.006 0.000 0.815 190 L CB 0.530 42.549 42.059 -0.066 0.000 1.109 190 L HN 0.597 nan 8.230 nan 0.000 0.462 191 I N 0.745 121.292 120.570 -0.038 0.000 2.286 191 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 191 I C 0.869 176.940 176.117 -0.077 0.000 1.115 191 I CA 1.563 62.838 61.300 -0.042 0.000 1.392 191 I CB -0.861 37.121 38.000 -0.030 0.000 1.065 191 I HN 0.745 nan 8.210 nan 0.000 0.418 192 K N -1.566 118.756 120.400 -0.131 0.000 2.610 192 K HA 0.299 4.619 4.320 -0.000 0.000 0.278 192 K C -0.583 175.820 176.600 -0.328 0.000 0.964 192 K CA -0.654 55.526 56.287 -0.178 0.000 0.859 192 K CB 0.819 33.233 32.500 -0.144 0.000 1.434 192 K HN -0.284 nan 8.250 nan 0.000 0.410 193 T N 0.614 114.939 114.554 -0.381 0.000 2.855 193 T HA 0.340 4.690 4.350 -0.000 0.000 0.322 193 T C 1.254 175.466 174.700 -0.813 0.000 1.088 193 T CA 1.609 63.293 62.100 -0.693 0.000 1.104 193 T CB 0.532 69.143 68.868 -0.429 0.000 0.996 193 T HN 1.060 nan 8.240 nan 0.000 0.549 194 G N 0.142 108.048 108.800 -1.490 0.000 2.313 194 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 194 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 194 G C -0.101 174.482 174.900 -0.529 0.000 1.023 194 G CA -0.047 44.598 45.100 -0.759 0.000 0.626 194 G HN 0.894 nan 8.290 nan 0.000 0.503 195 V N -0.509 119.032 119.914 -0.621 0.000 2.760 195 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 195 V C -0.467 175.567 176.094 -0.100 0.000 1.077 195 V CA -0.768 61.430 62.300 -0.170 0.000 0.910 195 V CB 1.787 33.577 31.823 -0.053 0.000 1.008 195 V HN 0.332 nan 8.190 nan 0.000 0.424 196 W N 3.281 124.757 121.300 0.294 0.000 1.395 196 W HA 0.453 5.113 4.660 -0.000 0.000 0.451 196 W C 0.581 177.189 176.519 0.149 0.000 0.619 196 W CA 0.026 57.546 57.345 0.291 0.000 2.212 196 W CB 0.263 29.937 29.460 0.356 0.000 1.537 196 W HN 0.598 nan 8.180 nan 0.000 0.275 197 Q N 2.896 122.837 119.800 0.235 0.000 2.337 197 Q HA 0.548 4.888 4.340 -0.000 0.000 0.270 197 Q C -0.444 175.609 176.000 0.088 0.000 1.043 197 Q CA -0.719 55.170 55.803 0.143 0.000 0.794 197 Q CB 1.622 30.418 28.738 0.095 0.000 1.281 197 Q HN 0.439 nan 8.270 nan 0.000 0.446 198 I N -0.587 120.027 120.570 0.074 0.000 3.133 198 I HA 0.615 4.785 4.170 -0.000 0.000 0.311 198 I C -0.749 175.388 176.117 0.034 0.000 1.072 198 I CA -1.324 60.005 61.300 0.048 0.000 1.015 198 I CB 1.875 39.906 38.000 0.051 0.000 1.233 198 I HN 0.575 nan 8.210 nan 0.000 0.473 199 Q N 2.177 121.995 119.800 0.029 0.000 2.259 199 Q HA 0.508 4.848 4.340 -0.000 0.000 0.249 199 Q C -1.100 174.908 176.000 0.014 0.000 0.914 199 Q CA -0.141 55.674 55.803 0.020 0.000 0.904 199 Q CB 1.447 30.195 28.738 0.016 0.000 1.213 199 Q HN 0.739 nan 8.270 nan 0.000 0.428 200 M N 3.185 122.781 119.600 -0.008 0.000 2.253 200 M HA 0.420 4.900 4.480 -0.000 0.000 0.314 200 M C -1.040 175.225 176.300 -0.059 0.000 1.019 200 M CA -0.459 54.823 55.300 -0.030 0.000 0.932 200 M CB 1.283 33.828 32.600 -0.092 0.000 1.606 200 M HN 0.490 nan 8.290 nan 0.000 0.430 201 K N 3.152 123.495 120.400 -0.094 0.000 2.811 201 K HA 0.604 4.924 4.320 -0.000 0.000 0.217 201 K C -0.467 176.024 176.600 -0.181 0.000 1.115 201 K CA 0.002 56.172 56.287 -0.195 0.000 1.179 201 K CB 0.423 32.684 32.500 -0.398 0.000 0.994 201 K HN 0.857 nan 8.250 nan 0.000 0.464 202 G N -0.766 107.966 108.800 -0.112 0.000 2.535 202 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.662 202 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.662 202 G C -1.472 173.337 174.900 -0.151 0.000 1.417 202 G CA -1.185 43.851 45.100 -0.106 0.000 0.866 202 G HN -0.030 nan 8.290 nan 0.000 0.647 203 V N 1.355 121.128 119.914 -0.235 0.000 2.417 203 V HA 0.757 4.877 4.120 -0.000 0.000 0.291 203 V C 0.405 176.332 176.094 -0.278 0.000 1.024 203 V CA -0.600 61.456 62.300 -0.407 0.000 0.861 203 V CB 1.804 33.278 31.823 -0.583 0.000 0.985 203 V HN 0.939 nan 8.190 nan 0.000 0.436 204 S N 3.461 118.986 115.700 -0.292 0.000 2.454 204 S HA 0.618 5.088 4.470 -0.000 0.000 0.306 204 S C -0.387 174.100 174.600 -0.187 0.000 1.100 204 S CA -0.551 57.540 58.200 -0.181 0.000 1.087 204 S CB 1.820 64.950 63.200 -0.117 0.000 1.019 204 S HN 0.451 nan 8.310 nan 0.000 0.480 205 V N 3.605 123.444 119.914 -0.124 0.000 2.293 205 V HA 0.659 4.779 4.120 -0.000 0.000 0.275 205 V C 1.033 177.097 176.094 -0.050 0.000 1.021 205 V CA 0.532 62.774 62.300 -0.096 0.000 0.815 205 V CB -0.121 31.653 31.823 -0.081 0.000 1.025 205 V HN 1.239 nan 8.190 nan 0.000 0.448 206 G N 5.156 113.936 108.800 -0.034 0.000 4.933 206 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.285 206 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.285 206 G C 0.683 175.570 174.900 -0.022 0.000 1.596 206 G CA 0.848 45.940 45.100 -0.014 0.000 1.081 206 G HN 1.570 nan 8.290 nan 0.000 0.710 207 S N -1.204 114.480 115.700 -0.026 0.000 2.874 207 S HA 0.569 5.039 4.470 -0.000 0.000 0.257 207 S C -0.027 174.557 174.600 -0.027 0.000 0.975 207 S CA 1.048 59.232 58.200 -0.026 0.000 1.326 207 S CB 0.535 63.724 63.200 -0.018 0.000 1.215 207 S HN 1.406 nan 8.310 nan 0.000 0.679 208 S N 1.984 117.665 115.700 -0.031 0.000 2.478 208 S HA 0.508 4.978 4.470 -0.000 0.000 0.312 208 S C -0.401 174.175 174.600 -0.040 0.000 1.094 208 S CA -0.489 57.695 58.200 -0.028 0.000 1.081 208 S CB 1.542 64.729 63.200 -0.021 0.000 1.007 208 S HN 0.261 nan 8.310 nan 0.000 0.475 209 T N 4.087 118.620 114.554 -0.035 0.000 3.474 209 T HA 0.135 4.485 4.350 -0.000 0.000 0.270 209 T C 1.125 175.804 174.700 -0.035 0.000 1.079 209 T CA -0.137 61.936 62.100 -0.045 0.000 1.110 209 T CB -0.890 67.958 68.868 -0.035 0.000 1.087 209 T HN 0.590 nan 8.240 nan 0.000 0.784 210 L N 1.021 122.222 121.223 -0.036 0.000 2.685 210 L HA 0.597 4.937 4.340 -0.000 0.000 0.233 210 L C -0.346 176.523 176.870 -0.000 0.000 1.173 210 L CA -0.107 54.723 54.840 -0.016 0.000 0.961 210 L CB -0.116 41.934 42.059 -0.015 0.000 1.217 210 L HN 0.317 nan 8.230 nan 0.000 0.478 211 L N -0.115 121.103 121.223 -0.009 0.000 2.472 211 L HA 0.279 4.619 4.340 -0.000 0.000 0.260 211 L C 0.215 177.094 176.870 0.015 0.000 0.963 211 L CA -0.895 53.968 54.840 0.040 0.000 0.829 211 L CB 2.120 44.225 42.059 0.076 0.000 1.348 211 L HN 0.158 nan 8.230 nan 0.000 0.408 212 c N 1.234 119.885 118.600 0.085 0.000 4.235 212 c HA -0.157 4.413 4.570 -0.000 0.000 0.301 212 c C 1.643 175.731 174.090 -0.004 0.000 1.409 212 c CA 1.007 57.370 56.329 0.056 0.000 2.024 212 c CB -1.728 40.769 42.510 -0.022 0.000 1.286 212 c HN 1.064 nan 8.230 nan 0.000 0.746 213 E N 0.292 120.494 120.200 0.003 0.000 2.118 213 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 213 E C 0.997 177.585 176.600 -0.020 0.000 0.992 213 E CA 1.740 58.131 56.400 -0.015 0.000 0.804 213 E CB -0.022 29.675 29.700 -0.005 0.000 0.741 213 E HN 0.761 nan 8.360 nan 0.000 0.458 214 D N -0.031 120.367 120.400 -0.004 0.000 2.722 214 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 214 D C 0.101 176.398 176.300 -0.005 0.000 1.249 214 D CA 0.398 54.394 54.000 -0.007 0.000 0.830 214 D CB 0.352 41.155 40.800 0.004 0.000 1.025 214 D HN 0.182 nan 8.370 nan 0.000 0.486 215 G N 0.492 109.282 108.800 -0.017 0.000 2.731 215 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 215 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 215 G C 0.094 175.010 174.900 0.026 0.000 1.395 215 G CA -0.653 44.439 45.100 -0.013 0.000 0.870 215 G HN 0.670 nan 8.290 nan 0.000 0.591 216 c N 0.185 118.805 118.600 0.033 0.000 3.272 216 c HA 0.859 5.429 4.570 -0.000 0.000 0.363 216 c C -0.166 173.978 174.090 0.089 0.000 1.514 216 c CA -1.302 55.086 56.329 0.097 0.000 1.185 216 c CB 0.815 43.436 42.510 0.185 0.000 1.716 216 c HN 1.214 nan 8.230 nan 0.000 0.440 217 L N 1.360 122.675 121.223 0.153 0.000 2.334 217 L HA 0.814 5.153 4.340 -0.000 0.000 0.272 217 L C 0.179 177.146 176.870 0.162 0.000 1.020 217 L CA -0.486 54.429 54.840 0.124 0.000 0.812 217 L CB 1.560 43.686 42.059 0.111 0.000 1.264 217 L HN 1.116 nan 8.230 nan 0.000 0.439 218 A N 2.806 125.683 122.820 0.095 0.000 2.402 218 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 218 A C -1.156 176.468 177.584 0.068 0.000 1.051 218 A CA -0.385 51.695 52.037 0.071 0.000 0.716 218 A CB 1.344 20.308 19.000 -0.059 0.000 1.223 218 A HN 0.662 nan 8.150 nan 0.000 0.425 219 L N 3.430 124.710 121.223 0.095 0.000 2.275 219 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 219 L C -0.678 176.246 176.870 0.090 0.000 1.046 219 L CA -0.685 54.228 54.840 0.123 0.000 0.805 219 L CB 1.609 43.748 42.059 0.134 0.000 1.193 219 L HN 0.482 nan 8.230 nan 0.000 0.426 220 V N 3.712 123.716 119.914 0.151 0.000 2.299 220 V HA 0.125 4.245 4.120 -0.000 0.000 0.255 220 V C -0.164 176.011 176.094 0.136 0.000 1.100 220 V CA -0.411 61.964 62.300 0.125 0.000 0.938 220 V CB 0.751 32.664 31.823 0.149 0.000 1.139 220 V HN 0.570 nan 8.190 nan 0.000 0.490 221 D N 3.518 123.951 120.400 0.054 0.000 2.443 221 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 221 D C 1.466 177.716 176.300 -0.082 0.000 1.097 221 D CA -0.079 53.922 54.000 0.001 0.000 0.865 221 D CB 1.837 42.664 40.800 0.045 0.000 1.034 221 D HN 0.587 nan 8.370 nan 0.000 0.511 222 T N -0.093 114.305 114.554 -0.260 0.000 2.995 222 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 222 T C 1.653 176.318 174.700 -0.058 0.000 1.091 222 T CA 0.612 62.507 62.100 -0.342 0.000 1.128 222 T CB 0.034 68.290 68.868 -1.021 0.000 0.891 222 T HN 0.301 nan 8.240 nan 0.000 0.492 223 G N 0.585 109.336 108.800 -0.082 0.000 3.088 223 G HA2 0.525 4.485 3.960 -0.000 0.000 0.212 223 G HA3 0.525 4.485 3.960 -0.000 0.000 0.212 223 G C 0.339 175.213 174.900 -0.044 0.000 1.173 223 G CA -0.012 45.049 45.100 -0.066 0.000 0.779 223 G HN 0.814 nan 8.290 nan 0.000 0.540 224 A N -0.080 122.740 122.820 -0.001 0.000 2.288 224 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 224 A C 1.286 178.860 177.584 -0.017 0.000 1.217 224 A CA -0.189 51.852 52.037 0.006 0.000 0.840 224 A CB 1.221 20.250 19.000 0.048 0.000 1.179 224 A HN 0.078 nan 8.150 nan 0.000 0.504 225 S N 1.091 116.700 115.700 -0.151 0.000 2.370 225 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 225 S C 0.434 174.783 174.600 -0.419 0.000 1.033 225 S CA 1.642 59.607 58.200 -0.392 0.000 1.011 225 S CB -0.413 62.276 63.200 -0.853 0.000 0.852 225 S HN 0.743 nan 8.310 nan 0.000 0.457 226 Y N -0.733 119.635 120.300 0.113 0.000 2.833 226 Y HA 0.620 5.170 4.550 -0.000 0.000 0.323 226 Y C 0.073 176.065 175.900 0.153 0.000 1.220 226 Y CA -1.389 56.801 58.100 0.149 0.000 1.174 226 Y CB 0.513 39.063 38.460 0.149 0.000 1.404 226 Y HN -0.103 nan 8.280 nan 0.000 0.607 227 I N 1.582 122.392 120.570 0.401 0.000 2.336 227 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 227 I C -0.564 175.742 176.117 0.316 0.000 0.991 227 I CA -0.229 61.251 61.300 0.301 0.000 1.227 227 I CB 1.160 39.351 38.000 0.319 0.000 1.366 227 I HN 0.636 nan 8.210 nan 0.000 0.466 228 S N 4.198 120.052 115.700 0.255 0.000 2.599 228 S HA 0.946 5.416 4.470 -0.000 0.000 0.294 228 S C -0.431 174.126 174.600 -0.071 0.000 1.094 228 S CA -0.666 57.615 58.200 0.134 0.000 0.931 228 S CB 2.371 65.647 63.200 0.127 0.000 1.093 228 S HN 0.755 nan 8.310 nan 0.000 0.488 229 G N 0.507 109.057 108.800 -0.416 0.000 2.975 229 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 229 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 229 G C -0.511 174.047 174.900 -0.571 0.000 1.334 229 G CA -0.370 44.083 45.100 -1.078 0.000 0.843 229 G HN 1.354 nan 8.290 nan 0.000 0.548 230 S N -1.177 114.185 115.700 -0.563 0.000 2.603 230 S HA 0.335 4.805 4.470 -0.000 0.000 0.268 230 S C 1.339 175.826 174.600 -0.190 0.000 1.317 230 S CA 0.600 58.646 58.200 -0.257 0.000 1.012 230 S CB 1.268 64.362 63.200 -0.176 0.000 0.926 230 S HN 0.509 nan 8.310 nan 0.000 0.539 231 T N 2.292 116.793 114.554 -0.088 0.000 2.699 231 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 231 T C 2.221 176.900 174.700 -0.036 0.000 1.036 231 T CA 2.160 64.239 62.100 -0.036 0.000 1.147 231 T CB -0.879 67.989 68.868 -0.001 0.000 0.862 231 T HN 0.915 nan 8.240 nan 0.000 0.446 232 S N 1.149 116.825 115.700 -0.041 0.000 2.368 232 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 232 S C 2.349 176.925 174.600 -0.039 0.000 1.029 232 S CA 1.320 59.505 58.200 -0.024 0.000 0.988 232 S CB -0.636 62.558 63.200 -0.011 0.000 0.838 232 S HN 0.352 nan 8.310 nan 0.000 0.462 233 S N 1.923 117.571 115.700 -0.087 0.000 2.353 233 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 233 S C 1.843 176.382 174.600 -0.102 0.000 1.035 233 S CA 1.367 59.516 58.200 -0.084 0.000 1.025 233 S CB -0.493 62.556 63.200 -0.251 0.000 0.902 233 S HN 0.411 nan 8.310 nan 0.000 0.440 234 I N 1.987 122.446 120.570 -0.185 0.000 2.286 234 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 234 I C 2.305 178.323 176.117 -0.164 0.000 1.115 234 I CA 1.262 62.461 61.300 -0.169 0.000 1.392 234 I CB -1.503 36.412 38.000 -0.141 0.000 1.065 234 I HN 0.403 nan 8.210 nan 0.000 0.418 235 E N 0.903 121.060 120.200 -0.072 0.000 2.058 235 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 235 E C 2.151 178.720 176.600 -0.053 0.000 0.997 235 E CA 1.254 57.637 56.400 -0.029 0.000 0.801 235 E CB -0.088 29.630 29.700 0.030 0.000 0.746 235 E HN 0.520 nan 8.360 nan 0.000 0.450 236 K N 0.477 120.858 120.400 -0.032 0.000 2.057 236 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 236 K C 2.259 178.836 176.600 -0.038 0.000 1.049 236 K CA 0.777 57.053 56.287 -0.018 0.000 0.931 236 K CB -0.206 32.299 32.500 0.009 0.000 0.714 236 K HN 0.034 nan 8.250 nan 0.000 0.440 237 L N 1.126 122.318 121.223 -0.052 0.000 2.017 237 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 237 L C 2.147 178.935 176.870 -0.137 0.000 1.073 237 L CA 1.724 56.522 54.840 -0.069 0.000 0.745 237 L CB -0.322 41.715 42.059 -0.035 0.000 0.894 237 L HN 0.146 nan 8.230 nan 0.000 0.432 238 M N -0.772 118.683 119.600 -0.243 0.000 2.175 238 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 238 M C 2.239 178.457 176.300 -0.136 0.000 1.063 238 M CA 1.547 56.660 55.300 -0.313 0.000 1.119 238 M CB -1.235 30.913 32.600 -0.753 0.000 1.377 238 M HN 0.455 nan 8.290 nan 0.000 0.415 239 E N 0.188 120.337 120.200 -0.085 0.000 2.110 239 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 239 E C 1.865 178.452 176.600 -0.021 0.000 0.988 239 E CA 1.278 57.662 56.400 -0.026 0.000 0.804 239 E CB 0.125 29.820 29.700 -0.009 0.000 0.745 239 E HN 0.440 nan 8.360 nan 0.000 0.458 240 A N 0.252 123.053 122.820 -0.032 0.000 2.066 240 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 240 A C 1.868 179.443 177.584 -0.015 0.000 1.157 240 A CA 0.578 52.602 52.037 -0.022 0.000 0.670 240 A CB -0.086 18.897 19.000 -0.028 0.000 0.804 240 A HN 0.276 nan 8.150 nan 0.000 0.453 241 L N -1.685 119.523 121.223 -0.025 0.000 2.529 241 L HA 0.269 4.609 4.340 -0.000 0.000 0.223 241 L C 1.803 178.687 176.870 0.024 0.000 1.113 241 L CA 1.318 56.162 54.840 0.006 0.000 0.861 241 L CB -0.118 41.938 42.059 -0.005 0.000 1.012 241 L HN 0.600 nan 8.230 nan 0.000 0.461 242 G N -1.312 107.495 108.800 0.011 0.000 2.176 242 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 242 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 242 G C 0.619 175.541 174.900 0.037 0.000 0.979 242 G CA 0.191 45.305 45.100 0.024 0.000 0.641 242 G HN 0.696 nan 8.290 nan 0.000 0.530 243 A N 0.189 123.028 122.820 0.031 0.000 2.425 243 A HA 0.625 4.945 4.320 -0.000 0.000 0.249 243 A C 0.490 178.157 177.584 0.137 0.000 1.084 243 A CA 0.433 52.511 52.037 0.069 0.000 0.781 243 A CB 0.532 19.554 19.000 0.036 0.000 1.019 243 A HN 0.206 nan 8.150 nan 0.000 0.490 244 K N 0.980 121.484 120.400 0.174 0.000 2.267 244 K HA 0.329 4.649 4.320 -0.000 0.000 0.246 244 K C -0.643 176.056 176.600 0.166 0.000 0.954 244 K CA -0.762 55.629 56.287 0.173 0.000 0.824 244 K CB 2.030 34.576 32.500 0.078 0.000 1.167 244 K HN 0.726 nan 8.250 nan 0.000 0.431 245 K N 2.554 122.963 120.400 0.016 0.000 2.310 245 K HA 0.078 4.398 4.320 -0.000 0.000 0.290 245 K C 1.028 177.534 176.600 -0.157 0.000 1.077 245 K CA -0.024 56.104 56.287 -0.266 0.000 0.922 245 K CB 0.686 32.869 32.500 -0.528 0.000 1.057 245 K HN 0.501 nan 8.250 nan 0.000 0.479 246 R N 3.617 124.049 120.500 -0.112 0.000 2.177 246 R HA -0.143 4.197 4.340 -0.000 0.000 0.221 246 R C 0.840 177.055 176.300 -0.142 0.000 1.110 246 R CA 2.360 58.416 56.100 -0.074 0.000 0.875 246 R CB -0.078 30.214 30.300 -0.013 0.000 0.810 246 R HN 0.786 nan 8.270 nan 0.000 0.437 247 L N -3.918 117.187 121.223 -0.198 0.000 2.463 247 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 247 L C 1.483 178.008 176.870 -0.575 0.000 1.082 247 L CA -0.218 54.361 54.840 -0.436 0.000 0.997 247 L CB 0.270 41.993 42.059 -0.560 0.000 1.953 247 L HN 0.178 nan 8.230 nan 0.000 0.499 248 F N -0.464 119.441 119.950 -0.074 0.000 2.480 248 F HA 0.212 4.739 4.527 -0.000 0.000 0.280 248 F C 0.809 176.535 175.800 -0.124 0.000 1.002 248 F CA -0.271 57.687 58.000 -0.069 0.000 1.325 248 F CB 0.329 39.323 39.000 -0.011 0.000 1.134 248 F HN -0.124 nan 8.300 nan 0.000 0.646 249 D N -1.243 119.211 120.400 0.091 0.000 2.442 249 D HA 0.196 4.836 4.640 -0.000 0.000 0.254 249 D C -1.268 174.944 176.300 -0.146 0.000 1.069 249 D CA -0.369 53.597 54.000 -0.057 0.000 1.017 249 D CB 1.239 42.063 40.800 0.039 0.000 1.172 249 D HN -0.057 nan 8.370 nan 0.000 0.561 250 Y N 0.091 120.327 120.300 -0.106 0.000 2.308 250 Y HA 0.330 4.880 4.550 -0.000 0.000 0.329 250 Y C 0.715 176.598 175.900 -0.027 0.000 1.111 250 Y CA -0.410 57.651 58.100 -0.066 0.000 1.179 250 Y CB 1.371 39.778 38.460 -0.089 0.000 1.201 250 Y HN 0.069 nan 8.280 nan 0.000 0.483 251 V N 1.139 121.147 119.914 0.157 0.000 3.158 251 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 251 V C -1.314 174.836 176.094 0.093 0.000 1.181 251 V CA -0.984 61.380 62.300 0.108 0.000 1.054 251 V CB 1.745 33.614 31.823 0.076 0.000 1.085 251 V HN 0.562 nan 8.190 nan 0.000 0.446 252 V N 0.005 119.959 119.914 0.067 0.000 3.048 252 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 252 V C -0.577 175.538 176.094 0.034 0.000 1.214 252 V CA -0.879 61.452 62.300 0.051 0.000 0.984 252 V CB 2.370 34.223 31.823 0.049 0.000 1.054 252 V HN 1.054 nan 8.190 nan 0.000 0.430 253 K N 3.506 123.924 120.400 0.030 0.000 2.430 253 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 253 K C 1.160 177.769 176.600 0.015 0.000 1.063 253 K CA 0.353 56.654 56.287 0.024 0.000 1.071 253 K CB 0.212 32.728 32.500 0.026 0.000 0.899 253 K HN 0.878 nan 8.250 nan 0.000 0.473 254 c N 2.459 121.059 118.600 0.000 0.000 2.385 254 c HA -0.188 4.381 4.570 -0.000 0.000 0.275 254 c C 2.322 176.412 174.090 0.001 0.000 1.199 254 c CA 1.349 57.656 56.329 -0.037 0.000 1.782 254 c CB -1.070 41.402 42.510 -0.064 0.000 2.068 254 c HN 0.928 nan 8.230 nan 0.000 0.471 255 N N 1.129 119.857 118.700 0.046 0.000 2.520 255 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 255 N C 1.037 176.595 175.510 0.079 0.000 1.068 255 N CA 1.164 54.269 53.050 0.092 0.000 0.911 255 N CB -0.553 37.978 38.487 0.072 0.000 0.961 255 N HN 0.668 nan 8.380 nan 0.000 0.446 256 E N -0.590 119.640 120.200 0.050 0.000 2.481 256 E HA 0.145 4.495 4.350 -0.000 0.000 0.198 256 E C 1.680 178.298 176.600 0.031 0.000 1.027 256 E CA 0.017 56.442 56.400 0.041 0.000 0.900 256 E CB 0.225 29.945 29.700 0.033 0.000 0.993 256 E HN 0.474 nan 8.360 nan 0.000 0.482 257 G N 2.794 111.605 108.800 0.018 0.000 2.491 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 257 G C -0.819 174.070 174.900 -0.017 0.000 1.180 257 G CA 0.638 45.723 45.100 -0.024 0.000 0.774 257 G HN 0.211 nan 8.290 nan 0.000 0.562 258 P HA -0.125 nan 4.420 nan 0.000 0.216 258 P C 2.210 179.521 177.300 0.018 0.000 1.150 258 P CA 2.251 65.375 63.100 0.039 0.000 0.843 258 P CB -0.362 31.384 31.700 0.077 0.000 0.787 259 T N -3.913 110.656 114.554 0.025 0.000 3.072 259 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 259 T C 0.828 175.548 174.700 0.033 0.000 1.127 259 T CA 0.216 62.331 62.100 0.025 0.000 1.107 259 T CB -0.957 67.927 68.868 0.027 0.000 0.910 259 T HN -0.043 nan 8.240 nan 0.000 0.513 260 L N 2.796 124.038 121.223 0.033 0.000 2.461 260 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 260 L C -1.620 175.314 176.870 0.106 0.000 1.197 260 L CA -1.802 53.087 54.840 0.081 0.000 0.836 260 L CB 0.012 42.136 42.059 0.110 0.000 1.105 260 L HN 0.140 nan 8.230 nan 0.000 0.477 261 P HA 0.131 nan 4.420 nan 0.000 0.276 261 P C -1.134 176.273 177.300 0.179 0.000 1.252 261 P CA -0.605 62.561 63.100 0.109 0.000 0.802 261 P CB 0.798 32.533 31.700 0.059 0.000 1.035 262 D N 0.429 120.900 120.400 0.118 0.000 2.357 262 D HA 0.324 4.963 4.640 -0.000 0.000 0.242 262 D C 0.210 176.545 176.300 0.058 0.000 1.153 262 D CA 0.308 54.392 54.000 0.141 0.000 0.918 262 D CB 0.401 41.248 40.800 0.078 0.000 1.181 262 D HN 0.249 nan 8.370 nan 0.000 0.435 263 I N 0.805 121.393 120.570 0.030 0.000 2.418 263 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 263 I C -0.428 175.598 176.117 -0.152 0.000 1.008 263 I CA -0.481 60.719 61.300 -0.167 0.000 1.104 263 I CB 1.555 39.367 38.000 -0.313 0.000 1.264 263 I HN 0.005 nan 8.210 nan 0.000 0.438 264 S N 6.066 121.617 115.700 -0.248 0.000 2.456 264 S HA 0.568 5.038 4.470 -0.000 0.000 0.316 264 S C -0.662 173.772 174.600 -0.278 0.000 1.089 264 S CA -0.444 57.676 58.200 -0.134 0.000 1.101 264 S CB 0.622 63.777 63.200 -0.074 0.000 0.995 264 S HN 0.252 nan 8.310 nan 0.000 0.468 265 F N 2.355 122.335 119.950 0.049 0.000 2.371 265 F HA 0.261 4.788 4.527 -0.000 0.000 0.363 265 F C 0.803 176.651 175.800 0.079 0.000 1.122 265 F CA -0.767 57.223 58.000 -0.018 0.000 1.129 265 F CB 0.367 39.328 39.000 -0.065 0.000 1.173 265 F HN 0.638 nan 8.300 nan 0.000 0.489 266 H N 4.902 124.010 119.070 0.063 0.000 2.944 266 H HA 0.503 5.059 4.556 -0.000 0.000 0.278 266 H C -0.981 174.407 175.328 0.101 0.000 1.083 266 H CA -0.273 55.812 56.048 0.063 0.000 1.479 266 H CB 0.365 30.122 29.762 -0.009 0.000 1.486 266 H HN 0.558 nan 8.280 nan 0.000 0.493 267 L N 4.149 125.638 121.223 0.443 0.000 2.385 267 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 267 L C 0.996 178.125 176.870 0.431 0.000 0.990 267 L CA -0.686 54.371 54.840 0.361 0.000 0.821 267 L CB 2.052 44.224 42.059 0.189 0.000 1.279 267 L HN 0.979 nan 8.230 nan 0.000 0.412 268 G N 1.721 110.725 108.800 0.340 0.000 2.416 268 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.301 268 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.301 268 G C 1.020 176.151 174.900 0.385 0.000 0.985 268 G CA 1.066 46.383 45.100 0.362 0.000 0.934 268 G HN 1.429 nan 8.290 nan 0.000 0.513 269 G N -1.217 107.804 108.800 0.369 0.000 2.729 269 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 269 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 269 G C 0.727 175.517 174.900 -0.183 0.000 1.252 269 G CA 0.974 46.212 45.100 0.230 0.000 0.751 269 G HN 0.908 nan 8.290 nan 0.000 0.527 270 K N 1.110 121.352 120.400 -0.262 0.000 2.149 270 K HA 0.407 4.727 4.320 -0.000 0.000 0.245 270 K C -0.383 175.871 176.600 -0.576 0.000 1.024 270 K CA -0.030 55.959 56.287 -0.495 0.000 0.899 270 K CB 0.262 32.357 32.500 -0.676 0.000 1.038 270 K HN 0.257 nan 8.250 nan 0.000 0.496 271 E N 2.100 121.926 120.200 -0.624 0.000 2.145 271 E HA 0.140 4.490 4.350 -0.000 0.000 0.262 271 E C -1.346 174.957 176.600 -0.496 0.000 0.883 271 E CA -0.453 55.684 56.400 -0.439 0.000 0.748 271 E CB 0.919 30.432 29.700 -0.312 0.000 1.140 271 E HN 0.358 nan 8.360 nan 0.000 0.417 272 Y N 1.280 121.531 120.300 -0.081 0.000 2.477 272 Y HA 0.183 4.733 4.550 -0.000 0.000 0.349 272 Y C 0.750 176.785 175.900 0.225 0.000 0.977 272 Y CA -0.191 57.844 58.100 -0.108 0.000 1.214 272 Y CB 1.025 39.301 38.460 -0.306 0.000 1.124 272 Y HN 0.091 nan 8.280 nan 0.000 0.521 273 T N 5.332 120.076 114.554 0.316 0.000 2.867 273 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 273 T C -0.374 174.498 174.700 0.286 0.000 1.000 273 T CA -0.715 61.549 62.100 0.273 0.000 1.042 273 T CB 0.717 69.658 68.868 0.121 0.000 0.973 273 T HN 0.361 nan 8.240 nan 0.000 0.465 274 L N 3.334 124.719 121.223 0.270 0.000 2.362 274 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 274 L C 0.924 177.953 176.870 0.266 0.000 0.998 274 L CA -1.003 53.985 54.840 0.246 0.000 0.820 274 L CB 2.033 44.309 42.059 0.362 0.000 1.270 274 L HN 0.762 nan 8.230 nan 0.000 0.415 275 T N -2.060 112.594 114.554 0.167 0.000 2.881 275 T HA 0.142 4.492 4.350 -0.000 0.000 0.278 275 T C 1.328 176.036 174.700 0.015 0.000 0.982 275 T CA -0.085 62.085 62.100 0.118 0.000 0.989 275 T CB 1.555 70.442 68.868 0.032 0.000 1.058 275 T HN 0.688 nan 8.240 nan 0.000 0.529 276 S N 1.024 116.625 115.700 -0.165 0.000 2.387 276 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 276 S C 2.381 176.671 174.600 -0.516 0.000 1.035 276 S CA 1.037 58.825 58.200 -0.687 0.000 1.014 276 S CB -1.369 61.620 63.200 -0.352 0.000 0.836 276 S HN 1.101 nan 8.310 nan 0.000 0.466 277 A N 1.967 124.668 122.820 -0.199 0.000 1.978 277 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 277 A C 1.938 179.467 177.584 -0.092 0.000 1.170 277 A CA 1.678 53.658 52.037 -0.094 0.000 0.636 277 A CB -0.715 18.278 19.000 -0.012 0.000 0.810 277 A HN 0.533 nan 8.150 nan 0.000 0.448 278 D N -1.870 118.486 120.400 -0.074 0.000 2.277 278 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 278 D C 1.126 177.460 176.300 0.057 0.000 0.962 278 D CA 1.382 55.385 54.000 0.005 0.000 0.865 278 D CB -0.061 40.771 40.800 0.052 0.000 0.939 278 D HN 0.839 nan 8.370 nan 0.000 0.510 279 Y N -1.738 118.544 120.300 -0.031 0.000 2.527 279 Y HA 0.456 5.006 4.550 -0.000 0.000 0.247 279 Y C -0.225 175.568 175.900 -0.178 0.000 1.138 279 Y CA -0.594 57.463 58.100 -0.071 0.000 1.228 279 Y CB 0.141 38.619 38.460 0.029 0.000 1.252 279 Y HN -0.366 nan 8.280 nan 0.000 0.531 280 V N 1.984 121.688 119.914 -0.349 0.000 2.495 280 V HA 0.260 4.380 4.120 -0.000 0.000 0.298 280 V C -0.650 175.327 176.094 -0.195 0.000 1.031 280 V CA -0.851 61.284 62.300 -0.274 0.000 0.871 280 V CB 1.391 33.044 31.823 -0.283 0.000 0.988 280 V HN 0.210 nan 8.190 nan 0.000 0.432 281 F N 3.642 123.596 119.950 0.007 0.000 2.566 281 F HA 0.205 4.732 4.527 -0.000 0.000 0.349 281 F C 1.282 177.028 175.800 -0.091 0.000 1.245 281 F CA -0.319 57.677 58.000 -0.006 0.000 1.169 281 F CB 0.480 39.504 39.000 0.041 0.000 1.470 281 F HN 0.490 nan 8.300 nan 0.000 0.634 282 Q N 3.360 123.156 119.800 -0.007 0.000 3.223 282 Q HA -0.031 4.309 4.340 -0.000 0.000 0.299 282 Q C 1.179 177.043 176.000 -0.225 0.000 1.385 282 Q CA 0.140 55.774 55.803 -0.282 0.000 0.942 282 Q CB -0.087 28.297 28.738 -0.590 0.000 1.748 282 Q HN 0.656 nan 8.270 nan 0.000 0.523 283 E N 0.376 120.524 120.200 -0.087 0.000 2.273 283 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 283 E C 0.665 177.218 176.600 -0.078 0.000 1.002 283 E CA 0.925 57.293 56.400 -0.054 0.000 0.828 283 E CB 0.249 29.930 29.700 -0.031 0.000 0.747 283 E HN 0.535 nan 8.360 nan 0.000 0.491 284 S N -1.803 113.789 115.700 -0.180 0.000 2.655 284 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 284 S C -0.742 173.655 174.600 -0.338 0.000 1.149 284 S CA -0.866 57.259 58.200 -0.125 0.000 0.818 284 S CB 0.257 63.448 63.200 -0.015 0.000 1.130 284 S HN 0.046 nan 8.310 nan 0.000 0.476 285 Y N 0.644 120.955 120.300 0.018 0.000 2.706 285 Y HA 0.506 5.056 4.550 -0.000 0.000 0.255 285 Y C 1.112 177.020 175.900 0.013 0.000 1.163 285 Y CA -0.315 57.794 58.100 0.013 0.000 1.174 285 Y CB 0.819 39.283 38.460 0.008 0.000 1.200 285 Y HN 0.739 nan 8.280 nan 0.000 0.544 286 S N 0.595 116.353 115.700 0.097 0.000 2.549 286 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 286 S C 1.314 175.943 174.600 0.049 0.000 1.321 286 S CA 0.116 58.357 58.200 0.069 0.000 1.054 286 S CB 0.718 63.946 63.200 0.047 0.000 0.899 286 S HN 0.439 nan 8.310 nan 0.000 0.497 287 S N 3.851 119.578 115.700 0.047 0.000 2.603 287 S HA 0.159 4.628 4.470 -0.000 0.000 0.220 287 S C 0.852 175.468 174.600 0.028 0.000 0.967 287 S CA -0.220 58.002 58.200 0.037 0.000 0.920 287 S CB -0.104 63.117 63.200 0.035 0.000 0.773 287 S HN 0.726 nan 8.310 nan 0.000 0.529 288 K N 0.945 121.361 120.400 0.027 0.000 2.358 288 K HA 0.356 4.676 4.320 -0.000 0.000 0.197 288 K C 0.014 176.626 176.600 0.020 0.000 1.025 288 K CA 0.245 56.545 56.287 0.022 0.000 1.104 288 K CB 0.361 32.874 32.500 0.022 0.000 0.855 288 K HN 0.438 nan 8.250 nan 0.000 0.531 289 K N 0.433 120.844 120.400 0.019 0.000 2.509 289 K HA 0.407 4.727 4.320 -0.000 0.000 0.266 289 K C -0.975 175.635 176.600 0.015 0.000 0.987 289 K CA -1.005 55.292 56.287 0.016 0.000 0.868 289 K CB 1.579 34.087 32.500 0.013 0.000 1.421 289 K HN -0.264 nan 8.250 nan 0.000 0.444 290 L N 0.819 122.054 121.223 0.020 0.000 2.399 290 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 290 L C -0.192 176.694 176.870 0.027 0.000 1.089 290 L CA -0.683 54.172 54.840 0.026 0.000 0.802 290 L CB 0.977 43.057 42.059 0.035 0.000 1.180 290 L HN 0.714 nan 8.230 nan 0.000 0.454 291 c N 0.038 118.658 118.600 0.035 0.000 2.712 291 c HA 0.652 5.222 4.570 -0.000 0.000 0.308 291 c C 0.404 174.553 174.090 0.098 0.000 1.201 291 c CA -0.502 55.856 56.329 0.049 0.000 1.554 291 c CB 2.178 44.685 42.510 -0.003 0.000 2.117 291 c HN 0.848 nan 8.230 nan 0.000 0.480 292 T N 3.304 117.964 114.554 0.176 0.000 2.922 292 T HA 0.532 4.881 4.350 -0.000 0.000 0.285 292 T C -0.202 174.630 174.700 0.219 0.000 1.005 292 T CA -0.214 62.027 62.100 0.235 0.000 1.061 292 T CB 0.529 69.604 68.868 0.345 0.000 1.007 292 T HN 0.374 nan 8.240 nan 0.000 0.502 293 L N 1.331 122.632 121.223 0.130 0.000 2.375 293 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 293 L C 0.799 177.660 176.870 -0.015 0.000 1.058 293 L CA -1.056 53.808 54.840 0.041 0.000 0.803 293 L CB 1.008 43.121 42.059 0.090 0.000 1.212 293 L HN 0.719 nan 8.230 nan 0.000 0.451 294 A N 3.563 126.317 122.820 -0.110 0.000 3.012 294 A HA 0.557 4.877 4.320 -0.000 0.000 0.295 294 A C -0.039 177.709 177.584 0.274 0.000 1.338 294 A CA -0.090 51.976 52.037 0.049 0.000 0.981 294 A CB -0.630 18.264 19.000 -0.176 0.000 1.091 294 A HN 0.534 nan 8.150 nan 0.000 0.602 295 I N -0.059 120.630 120.570 0.198 0.000 2.569 295 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 295 I C -0.915 175.289 176.117 0.144 0.000 1.088 295 I CA -0.651 60.783 61.300 0.224 0.000 1.047 295 I CB 2.089 40.157 38.000 0.114 0.000 1.237 295 I HN 0.295 nan 8.210 nan 0.000 0.421 296 H N 2.837 121.909 119.070 0.004 0.000 2.894 296 H HA 0.745 5.301 4.556 -0.000 0.000 0.368 296 H C -0.381 174.966 175.328 0.032 0.000 1.181 296 H CA -0.672 55.383 56.048 0.011 0.000 1.146 296 H CB 1.877 31.610 29.762 -0.048 0.000 1.839 296 H HN 0.665 nan 8.280 nan 0.000 0.557 297 A N 1.237 124.156 122.820 0.164 0.000 2.354 297 A HA 0.590 4.910 4.320 -0.000 0.000 0.269 297 A C -0.541 177.093 177.584 0.084 0.000 1.109 297 A CA -0.244 51.833 52.037 0.066 0.000 0.800 297 A CB -0.024 19.023 19.000 0.078 0.000 1.045 297 A HN 0.574 nan 8.150 nan 0.000 0.489 298 M N 2.689 122.300 119.600 0.019 0.000 2.295 298 M HA 0.229 4.709 4.480 -0.000 0.000 0.219 298 M C -2.005 174.295 176.300 0.001 0.000 0.981 298 M CA -0.280 55.045 55.300 0.041 0.000 1.019 298 M CB 1.507 34.152 32.600 0.076 0.000 2.528 298 M HN 0.618 nan 8.290 nan 0.000 0.445 299 D N 5.634 126.040 120.400 0.010 0.000 2.359 299 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 299 D C -0.127 176.186 176.300 0.022 0.000 1.264 299 D CA 0.359 54.359 54.000 0.000 0.000 0.911 299 D CB 0.658 41.462 40.800 0.006 0.000 1.056 299 D HN 0.594 nan 8.370 nan 0.000 0.499 300 I N 5.026 125.609 120.570 0.022 0.000 2.352 300 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 300 I C -1.787 174.353 176.117 0.037 0.000 1.036 300 I CA -1.742 59.584 61.300 0.043 0.000 1.336 300 I CB 1.187 39.220 38.000 0.056 0.000 1.407 300 I HN 0.008 nan 8.210 nan 0.000 0.497 301 P HA 0.297 nan 4.420 nan 0.000 0.276 301 P C -2.669 174.652 177.300 0.034 0.000 1.244 301 P CA -1.670 61.450 63.100 0.033 0.000 0.801 301 P CB 0.142 31.861 31.700 0.032 0.000 1.006 302 P HA 0.085 nan 4.420 nan 0.000 0.271 302 P C -1.256 176.059 177.300 0.025 0.000 1.233 302 P CA -0.747 62.368 63.100 0.026 0.000 0.789 302 P CB -0.653 31.059 31.700 0.020 0.000 0.951 303 P HA -0.094 nan 4.420 nan 0.000 0.220 303 P C 1.102 178.418 177.300 0.027 0.000 1.152 303 P CA 1.388 64.500 63.100 0.019 0.000 0.812 303 P CB -0.308 31.398 31.700 0.011 0.000 0.792 304 T N -0.245 114.331 114.554 0.037 0.000 2.653 304 T HA -0.072 4.277 4.350 -0.000 0.000 0.268 304 T C 1.326 176.058 174.700 0.054 0.000 1.035 304 T CA 1.781 63.911 62.100 0.050 0.000 1.154 304 T CB -0.807 68.101 68.868 0.067 0.000 0.862 304 T HN 0.319 nan 8.240 nan 0.000 0.441 305 G N 1.253 110.083 108.800 0.051 0.000 2.753 305 G HA2 0.565 4.525 3.960 -0.000 0.000 0.285 305 G HA3 0.565 4.525 3.960 -0.000 0.000 0.285 305 G C -2.834 172.090 174.900 0.040 0.000 1.344 305 G CA -1.385 43.745 45.100 0.050 0.000 1.050 305 G HN 0.075 nan 8.290 nan 0.000 0.532 306 P HA 0.284 nan 4.420 nan 0.000 0.275 306 P C -0.451 176.885 177.300 0.061 0.000 1.227 306 P CA 0.212 63.333 63.100 0.034 0.000 0.781 306 P CB 1.273 32.983 31.700 0.017 0.000 0.906 307 T N -0.723 113.870 114.554 0.066 0.000 2.802 307 T HA 0.433 4.783 4.350 -0.000 0.000 0.311 307 T C -1.078 173.708 174.700 0.143 0.000 1.405 307 T CA -0.772 61.413 62.100 0.142 0.000 1.016 307 T CB 0.400 69.353 68.868 0.141 0.000 1.352 307 T HN 0.198 nan 8.240 nan 0.000 0.498 308 W N 0.870 122.195 121.300 0.042 0.000 2.129 308 W HA 0.660 5.320 4.660 -0.000 0.000 0.349 308 W C 0.396 176.925 176.519 0.017 0.000 1.279 308 W CA -0.116 57.256 57.345 0.044 0.000 1.306 308 W CB 0.752 30.244 29.460 0.052 0.000 1.140 308 W HN 1.038 nan 8.180 nan 0.000 0.613 309 A N 2.662 125.638 122.820 0.259 0.000 2.357 309 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 309 A C -1.457 176.178 177.584 0.084 0.000 1.121 309 A CA -0.774 51.348 52.037 0.141 0.000 0.742 309 A CB 0.429 19.503 19.000 0.124 0.000 1.181 309 A HN 0.601 nan 8.150 nan 0.000 0.454 310 L N 3.908 125.105 121.223 -0.044 0.000 2.270 310 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 310 L C 0.971 177.838 176.870 -0.006 0.000 1.059 310 L CA -0.239 54.499 54.840 -0.169 0.000 0.839 310 L CB 0.898 42.593 42.059 -0.607 0.000 1.221 310 L HN 0.866 nan 8.230 nan 0.000 0.431 311 G N 1.023 109.870 108.800 0.079 0.000 2.940 311 G HA2 0.480 4.440 3.960 -0.000 0.000 0.164 311 G HA3 0.480 4.440 3.960 -0.000 0.000 0.164 311 G C 0.995 175.969 174.900 0.124 0.000 1.326 311 G CA 0.241 45.393 45.100 0.087 0.000 1.020 311 G HN 0.545 nan 8.290 nan 0.000 0.586 312 A N -0.820 122.091 122.820 0.152 0.000 1.915 312 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 312 A C 2.438 180.130 177.584 0.180 0.000 1.198 312 A CA 3.269 55.437 52.037 0.217 0.000 0.647 312 A CB -1.525 17.599 19.000 0.207 0.000 0.825 312 A HN 0.594 nan 8.150 nan 0.000 0.456 313 T N -1.246 113.429 114.554 0.201 0.000 2.665 313 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 313 T C 1.643 176.443 174.700 0.165 0.000 1.035 313 T CA 1.685 63.906 62.100 0.201 0.000 1.151 313 T CB -0.434 68.588 68.868 0.257 0.000 0.862 313 T HN 0.464 nan 8.240 nan 0.000 0.438 314 F N 1.358 121.324 119.950 0.026 0.000 2.113 314 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 314 F C 2.055 177.869 175.800 0.023 0.000 1.103 314 F CA 0.868 58.860 58.000 -0.013 0.000 1.248 314 F CB -0.346 38.555 39.000 -0.165 0.000 0.999 314 F HN 0.054 nan 8.300 nan 0.000 0.475 315 I N -0.183 120.480 120.570 0.154 0.000 2.361 315 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 315 I C 2.470 178.555 176.117 -0.053 0.000 1.133 315 I CA 1.221 62.534 61.300 0.022 0.000 1.413 315 I CB -0.514 37.359 38.000 -0.213 0.000 1.073 315 I HN 0.069 nan 8.210 nan 0.000 0.424 316 R N 1.179 121.661 120.500 -0.029 0.000 2.120 316 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 316 R C 2.219 178.471 176.300 -0.080 0.000 1.123 316 R CA 1.500 57.589 56.100 -0.018 0.000 0.975 316 R CB -0.013 30.316 30.300 0.048 0.000 0.866 316 R HN 0.106 nan 8.270 nan 0.000 0.446 317 K N -0.863 119.398 120.400 -0.231 0.000 2.098 317 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 317 K C -0.506 175.652 176.600 -0.736 0.000 1.051 317 K CA 0.957 56.918 56.287 -0.544 0.000 0.957 317 K CB 0.315 32.330 32.500 -0.807 0.000 0.738 317 K HN -0.011 nan 8.250 nan 0.000 0.447 318 F N 0.848 120.696 119.950 -0.170 0.000 2.449 318 F HA 0.247 4.774 4.527 -0.000 0.000 0.342 318 F C -0.545 175.368 175.800 0.187 0.000 1.127 318 F CA -1.461 56.527 58.000 -0.019 0.000 0.975 318 F CB 0.863 39.737 39.000 -0.210 0.000 1.146 318 F HN -0.125 nan 8.300 nan 0.000 0.444 319 Y N 2.868 123.359 120.300 0.319 0.000 2.620 319 Y HA 0.208 4.758 4.550 -0.000 0.000 0.330 319 Y C 0.127 176.219 175.900 0.319 0.000 1.186 319 Y CA 0.135 58.425 58.100 0.317 0.000 1.467 319 Y CB 0.378 39.035 38.460 0.328 0.000 1.262 319 Y HN 0.567 nan 8.280 nan 0.000 0.550 320 T N 7.275 121.890 114.554 0.102 0.000 2.797 320 T HA 0.249 4.599 4.350 -0.000 0.000 0.279 320 T C -1.030 173.487 174.700 -0.305 0.000 0.991 320 T CA -0.862 61.170 62.100 -0.113 0.000 0.979 320 T CB 1.061 69.787 68.868 -0.237 0.000 0.943 320 T HN 0.649 nan 8.240 nan 0.000 0.444 321 E N 2.628 122.436 120.200 -0.653 0.000 2.155 321 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 321 E C -1.311 174.727 176.600 -0.937 0.000 0.886 321 E CA -0.700 55.297 56.400 -0.672 0.000 0.752 321 E CB 0.650 29.771 29.700 -0.965 0.000 1.133 321 E HN 0.427 nan 8.360 nan 0.000 0.414 322 F N 3.323 122.716 119.950 -0.929 0.000 2.350 322 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 322 F C 0.468 175.800 175.800 -0.780 0.000 1.122 322 F CA -0.675 56.555 58.000 -1.284 0.000 1.139 322 F CB 0.815 38.334 39.000 -2.469 0.000 1.220 322 F HN 0.348 nan 8.300 nan 0.000 0.499 323 D N 3.881 124.179 120.400 -0.171 0.000 2.441 323 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 323 D C 1.279 177.767 176.300 0.313 0.000 1.156 323 D CA -0.096 53.934 54.000 0.050 0.000 0.896 323 D CB 0.574 41.362 40.800 -0.020 0.000 1.028 323 D HN 0.310 nan 8.370 nan 0.000 0.509 324 R N 2.838 123.559 120.500 0.368 0.000 2.075 324 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 324 R C 1.823 178.272 176.300 0.249 0.000 1.126 324 R CA 0.754 57.093 56.100 0.398 0.000 0.963 324 R CB -0.420 30.152 30.300 0.453 0.000 0.858 324 R HN 0.352 nan 8.270 nan 0.000 0.435 325 R N 1.409 122.013 120.500 0.174 0.000 2.096 325 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 325 R C 0.844 177.179 176.300 0.059 0.000 1.139 325 R CA 2.151 58.309 56.100 0.097 0.000 0.952 325 R CB -0.497 29.837 30.300 0.057 0.000 0.854 325 R HN 0.343 nan 8.270 nan 0.000 0.436 326 N N -0.182 118.540 118.700 0.037 0.000 2.235 326 N HA 0.125 4.865 4.740 -0.000 0.000 0.209 326 N C -0.923 174.602 175.510 0.024 0.000 1.122 326 N CA 0.146 53.192 53.050 -0.006 0.000 0.845 326 N CB 0.222 38.654 38.487 -0.091 0.000 1.004 326 N HN 0.264 nan 8.380 nan 0.000 0.499 327 N N 1.850 120.606 118.700 0.093 0.000 2.686 327 N HA -0.242 4.498 4.740 -0.000 0.000 0.261 327 N C -0.951 174.616 175.510 0.094 0.000 1.001 327 N CA 0.600 53.704 53.050 0.090 0.000 0.764 327 N CB -0.650 37.823 38.487 -0.023 0.000 0.898 327 N HN 0.495 nan 8.380 nan 0.000 0.544 328 R N -0.459 120.139 120.500 0.163 0.000 2.739 328 R HA 0.699 5.039 4.340 -0.000 0.000 0.271 328 R C -1.508 174.851 176.300 0.098 0.000 1.010 328 R CA -0.852 55.313 56.100 0.108 0.000 0.897 328 R CB 1.379 31.696 30.300 0.028 0.000 1.236 328 R HN 0.079 nan 8.270 nan 0.000 0.466 329 I N 0.919 121.442 120.570 -0.080 0.000 2.474 329 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 329 I C 0.145 175.852 176.117 -0.683 0.000 1.005 329 I CA -0.965 60.025 61.300 -0.516 0.000 1.113 329 I CB 2.318 39.890 38.000 -0.713 0.000 1.289 329 I HN 0.861 nan 8.210 nan 0.000 0.436 330 G N 5.299 113.518 108.800 -0.968 0.000 2.388 330 G HA2 0.729 4.689 3.960 -0.000 0.000 0.330 330 G HA3 0.729 4.689 3.960 -0.000 0.000 0.330 330 G C -1.270 173.079 174.900 -0.919 0.000 1.142 330 G CA -0.269 44.114 45.100 -1.195 0.000 0.908 330 G HN 0.394 nan 8.290 nan 0.000 0.473 331 F N 0.344 120.211 119.950 -0.138 0.000 2.588 331 F HA 0.770 5.297 4.527 -0.000 0.000 0.314 331 F C 0.362 176.275 175.800 0.189 0.000 1.069 331 F CA -0.630 57.411 58.000 0.069 0.000 0.931 331 F CB 2.956 41.846 39.000 -0.184 0.000 1.260 331 F HN 0.753 nan 8.300 nan 0.000 0.465 332 A N 2.017 125.076 122.820 0.398 0.000 2.599 332 A HA 0.520 4.840 4.320 -0.000 0.000 0.294 332 A C -2.052 175.748 177.584 0.359 0.000 1.055 332 A CA -0.695 51.423 52.037 0.135 0.000 0.683 332 A CB 1.416 20.087 19.000 -0.549 0.000 1.278 332 A HN 0.640 nan 8.150 nan 0.000 0.412 333 L N 1.978 123.385 121.223 0.306 0.000 2.513 333 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 333 L C 0.953 177.931 176.870 0.179 0.000 1.187 333 L CA 0.812 55.785 54.840 0.222 0.000 0.895 333 L CB 0.339 42.469 42.059 0.119 0.000 1.147 333 L HN 1.044 nan 8.230 nan 0.000 0.483 334 A N 7.064 129.979 122.820 0.157 0.000 2.296 334 A HA 0.726 5.046 4.320 -0.000 0.000 0.264 334 A C 0.236 177.920 177.584 0.167 0.000 1.097 334 A CA -0.236 51.962 52.037 0.270 0.000 0.811 334 A CB 0.675 19.886 19.000 0.352 0.000 1.072 334 A HN 0.926 nan 8.150 nan 0.000 0.495 335 R N 0.000 120.615 120.500 0.192 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.165 56.100 0.108 0.000 0.921 335 R CB 0.000 30.304 30.300 0.006 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535