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 1hh2_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNIGLLEALD QLEEEKGISK EEVIPILEKA LVSAYRKNFG NSKNVEVVID DATA SEQUENCE RNTGNIKVYQ LLEVVEEVED PATQISLEEA KKIDPLAEVG SIVKKELNVK DATA SEQUENCE NFGRIAAQTA KQVLIQRIRE LEKEKQFEKY SELKGTVTTA EVIRVMGEWA DATA SEQUENCE DIRIGKLETR LPKKEWIPGE EIKAGDLVKV YIIDVVKTTK GPKILVSRRV DATA SEQUENCE PEFVIGLMKL EIPEVENGIV EIKAIAREPG VRTKVAVASN DPNVDPIGAC DATA SEQUENCE IGEGGSRIAA ILKELKGEKL DVLKWSDDPK QLIANALAPA TVIEVEILDK DATA SEQUENCE ENKAARVLVP PTQLSLAIGK GGQNARLAAK LTGWKIDIKP IMNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 2.126 120.829 118.700 0.004 0.000 2.456 2 N HA 0.472 5.212 4.740 0.000 0.000 0.296 2 N C -0.234 175.271 175.510 -0.009 0.000 1.102 2 N CA -0.203 52.841 53.050 -0.009 0.000 0.924 2 N CB 1.727 40.209 38.487 -0.009 0.000 1.186 2 N HN 0.398 nan 8.380 nan 0.000 0.492 3 I N -0.143 120.418 120.570 -0.015 0.000 3.891 3 I HA 0.140 4.310 4.170 0.000 0.000 0.331 3 I C 1.244 177.355 176.117 -0.010 0.000 1.406 3 I CA -0.196 61.095 61.300 -0.015 0.000 1.139 3 I CB -0.061 37.925 38.000 -0.024 0.000 1.056 3 I HN 0.479 nan 8.210 nan 0.000 0.399 4 G N 2.151 110.947 108.800 -0.007 0.000 2.687 4 G HA2 0.265 4.225 3.960 0.000 0.000 0.288 4 G HA3 0.265 4.225 3.960 0.000 0.000 0.288 4 G C 0.916 175.815 174.900 -0.003 0.000 0.713 4 G CA -0.075 45.022 45.100 -0.005 0.000 2.023 4 G HN 0.350 nan 8.290 nan 0.000 0.529 5 L N 0.078 121.299 121.223 -0.003 0.000 5.531 5 L HA -0.364 3.976 4.340 0.000 0.000 0.053 5 L C 1.532 178.402 176.870 -0.001 0.000 2.831 5 L CA 1.445 56.284 54.840 -0.002 0.000 1.552 5 L CB -1.669 40.389 42.059 -0.001 0.000 2.889 5 L HN 0.534 nan 8.230 nan 0.000 0.964 6 L N -1.431 119.792 121.223 0.001 0.000 1.641 6 L HA -0.238 4.103 4.340 0.000 0.000 0.351 6 L C 0.295 177.166 176.870 0.002 0.000 1.082 6 L CA 0.755 55.596 54.840 0.002 0.000 1.226 6 L CB -0.807 41.253 42.059 0.002 0.000 0.561 6 L HN 0.782 nan 8.230 nan 0.000 0.249 7 E N -1.355 118.847 120.200 0.003 0.000 8.951 7 E HA -0.220 4.130 4.350 0.000 0.000 0.467 7 E C 0.834 177.436 176.600 0.003 0.000 1.277 7 E CA 1.690 58.092 56.400 0.003 0.000 2.218 7 E CB -0.998 28.704 29.700 0.004 0.000 1.018 7 E HN 2.099 nan 8.360 nan 0.000 0.336 8 A N 0.012 122.834 122.820 0.003 0.000 1.282 8 A HA -0.387 3.933 4.320 0.000 0.000 0.226 8 A C 1.737 179.323 177.584 0.003 0.000 0.465 8 A CA 2.544 54.583 52.037 0.003 0.000 1.095 8 A CB -1.758 17.244 19.000 0.003 0.000 1.470 8 A HN 0.576 nan 8.150 nan 0.000 0.723 9 L N -0.358 120.867 121.223 0.003 0.000 1.989 9 L HA -0.215 4.125 4.340 0.000 0.000 0.211 9 L C 2.182 179.053 176.870 0.003 0.000 1.071 9 L CA 2.264 57.105 54.840 0.003 0.000 0.749 9 L CB -0.566 41.494 42.059 0.002 0.000 0.890 9 L HN 0.677 nan 8.230 nan 0.000 0.431 10 D N -0.590 119.812 120.400 0.003 0.000 2.309 10 D HA -0.168 4.472 4.640 0.000 0.000 0.212 10 D C 0.998 177.300 176.300 0.003 0.000 0.968 10 D CA 0.426 54.428 54.000 0.003 0.000 0.882 10 D CB -0.155 40.648 40.800 0.004 0.000 0.918 10 D HN 0.296 nan 8.370 nan 0.000 0.503 11 Q N 1.350 121.152 119.800 0.003 0.000 2.257 11 Q HA 0.052 4.392 4.340 0.000 0.000 0.273 11 Q C -0.347 175.655 176.000 0.003 0.000 1.153 11 Q CA -0.129 55.676 55.803 0.003 0.000 0.922 11 Q CB -0.118 28.622 28.738 0.003 0.000 1.242 11 Q HN -0.014 nan 8.270 nan 0.000 0.409 12 L N 3.655 124.880 121.223 0.003 0.000 3.790 12 L HA -0.237 4.103 4.340 0.000 0.000 0.602 12 L C 0.011 176.883 176.870 0.003 0.000 1.172 12 L CA 1.596 56.437 54.840 0.003 0.000 0.901 12 L CB -1.256 40.805 42.059 0.003 0.000 1.342 12 L HN 0.869 nan 8.230 nan 0.000 0.820 13 E N 3.898 124.100 120.200 0.003 0.000 2.201 13 E HA 0.306 4.656 4.350 0.000 0.000 0.272 13 E C -0.371 176.231 176.600 0.004 0.000 1.228 13 E CA -0.156 56.246 56.400 0.003 0.000 1.305 13 E CB 0.172 29.874 29.700 0.003 0.000 1.381 13 E HN 0.520 nan 8.360 nan 0.000 0.475 14 E N 1.853 122.055 120.200 0.004 0.000 7.549 14 E HA -0.129 4.221 4.350 0.000 0.000 0.402 14 E C -1.201 175.402 176.600 0.005 0.000 0.538 14 E CA 0.434 56.837 56.400 0.005 0.000 1.020 14 E CB -0.099 29.604 29.700 0.005 0.000 0.947 14 E HN 0.663 nan 8.360 nan 0.000 0.262 15 E N 1.143 121.347 120.200 0.005 0.000 7.835 15 E HA -0.151 4.199 4.350 0.000 0.000 0.463 15 E C -0.935 175.667 176.600 0.003 0.000 0.612 15 E CA 0.983 57.386 56.400 0.005 0.000 1.100 15 E CB 0.028 29.731 29.700 0.005 0.000 0.976 15 E HN 0.610 nan 8.360 nan 0.000 0.262 16 K N -1.585 118.817 120.400 0.003 0.000 5.288 16 K HA -0.137 4.183 4.320 0.000 0.000 0.571 16 K C -0.057 176.544 176.600 0.001 0.000 2.580 16 K CA 1.085 57.373 56.287 0.001 0.000 2.030 16 K CB -0.292 32.207 32.500 -0.002 0.000 2.497 16 K HN 0.669 nan 8.250 nan 0.000 0.162 17 G N 1.990 110.791 108.800 0.000 0.000 2.671 17 G HA2 0.600 4.560 3.960 0.000 0.000 0.318 17 G HA3 0.600 4.560 3.960 0.000 0.000 0.318 17 G C -0.408 174.492 174.900 -0.000 0.000 1.250 17 G CA -0.631 44.469 45.100 0.001 0.000 1.028 17 G HN 0.397 nan 8.290 nan 0.000 0.501 18 I N 1.977 122.547 120.570 0.000 0.000 2.359 18 I HA 0.225 4.395 4.170 0.000 0.000 0.284 18 I C 0.567 176.684 176.117 0.000 0.000 1.018 18 I CA -0.648 60.652 61.300 -0.001 0.000 1.173 18 I CB 1.930 39.930 38.000 -0.001 0.000 1.326 18 I HN 0.386 nan 8.210 nan 0.000 0.462 19 S N 5.474 121.173 115.700 -0.000 0.000 2.430 19 S HA 0.146 4.616 4.470 0.000 0.000 0.282 19 S C 1.018 175.618 174.600 0.000 0.000 1.186 19 S CA -0.409 57.791 58.200 -0.000 0.000 1.060 19 S CB 0.234 63.434 63.200 -0.001 0.000 0.966 19 S HN 0.578 nan 8.310 nan 0.000 0.501 20 K N 2.901 123.302 120.400 0.001 0.000 2.664 20 K HA -0.065 4.255 4.320 0.000 0.000 0.193 20 K C 1.383 177.984 176.600 0.002 0.000 1.028 20 K CA 0.364 56.652 56.287 0.002 0.000 1.005 20 K CB 0.041 32.543 32.500 0.003 0.000 0.815 20 K HN 0.617 nan 8.250 nan 0.000 0.496 21 E N 1.155 121.356 120.200 0.001 0.000 2.472 21 E HA -0.198 4.152 4.350 0.000 0.000 0.200 21 E C 1.248 177.848 176.600 -0.000 0.000 1.046 21 E CA 1.200 57.599 56.400 -0.000 0.000 0.871 21 E CB 0.215 29.914 29.700 -0.002 0.000 0.806 21 E HN 0.213 nan 8.360 nan 0.000 0.533 22 E N -1.983 118.216 120.200 -0.000 0.000 2.576 22 E HA 0.115 4.466 4.350 0.000 0.000 0.214 22 E C 1.470 178.071 176.600 0.001 0.000 0.859 22 E CA 0.595 56.994 56.400 -0.000 0.000 1.399 22 E CB -0.062 29.636 29.700 -0.002 0.000 1.374 22 E HN 0.085 nan 8.360 nan 0.000 0.718 23 V N 2.520 122.436 119.914 0.002 0.000 2.332 23 V HA -0.257 3.863 4.120 0.000 0.000 0.248 23 V C 2.476 178.573 176.094 0.005 0.000 1.055 23 V CA 2.080 64.382 62.300 0.003 0.000 1.038 23 V CB -0.903 30.922 31.823 0.003 0.000 0.651 23 V HN 0.511 nan 8.190 nan 0.000 0.450 24 I N -1.229 119.345 120.570 0.006 0.000 2.233 24 I HA -0.010 4.160 4.170 0.000 0.000 0.243 24 I C -0.225 175.898 176.117 0.009 0.000 1.093 24 I CA 1.043 62.347 61.300 0.008 0.000 1.380 24 I CB -2.144 35.861 38.000 0.009 0.000 1.067 24 I HN 0.268 nan 8.210 nan 0.000 0.413 25 P HA -0.144 nan 4.420 nan 0.000 0.217 25 P C 1.936 179.241 177.300 0.008 0.000 1.148 25 P CA 1.466 64.570 63.100 0.007 0.000 0.828 25 P CB -0.079 31.624 31.700 0.004 0.000 0.783 26 I N -1.626 118.948 120.570 0.007 0.000 2.406 26 I HA -0.105 4.065 4.170 0.000 0.000 0.249 26 I C 2.327 178.451 176.117 0.011 0.000 1.122 26 I CA 1.036 62.341 61.300 0.008 0.000 1.431 26 I CB -1.510 36.494 38.000 0.006 0.000 1.087 26 I HN -0.005 nan 8.210 nan 0.000 0.424 27 L N 0.504 121.734 121.223 0.011 0.000 2.017 27 L HA -0.218 4.122 4.340 0.000 0.000 0.208 27 L C 2.562 179.443 176.870 0.018 0.000 1.073 27 L CA 1.459 56.307 54.840 0.014 0.000 0.745 27 L CB -0.378 41.688 42.059 0.012 0.000 0.894 27 L HN 0.285 nan 8.230 nan 0.000 0.432 28 E N -0.165 120.045 120.200 0.016 0.000 2.033 28 E HA -0.253 4.097 4.350 0.000 0.000 0.199 28 E C 2.210 178.822 176.600 0.020 0.000 1.011 28 E CA 1.260 57.671 56.400 0.018 0.000 0.815 28 E CB -0.009 29.701 29.700 0.017 0.000 0.755 28 E HN 0.323 nan 8.360 nan 0.000 0.451 29 K N 0.383 120.794 120.400 0.017 0.000 2.034 29 K HA -0.205 4.115 4.320 0.000 0.000 0.214 29 K C 2.220 178.835 176.600 0.025 0.000 1.051 29 K CA 1.379 57.677 56.287 0.018 0.000 0.931 29 K CB -0.532 31.977 32.500 0.014 0.000 0.715 29 K HN 0.130 nan 8.250 nan 0.000 0.446 30 A N 1.464 124.299 122.820 0.024 0.000 1.902 30 A HA -0.126 4.194 4.320 0.000 0.000 0.217 30 A C 2.388 179.997 177.584 0.040 0.000 1.181 30 A CA 1.279 53.333 52.037 0.029 0.000 0.623 30 A CB -0.676 18.337 19.000 0.023 0.000 0.818 30 A HN 0.199 nan 8.150 nan 0.000 0.443 31 L N -0.595 120.652 121.223 0.041 0.000 2.079 31 L HA -0.179 4.161 4.340 0.000 0.000 0.210 31 L C 2.521 179.444 176.870 0.088 0.000 1.081 31 L CA 1.036 55.911 54.840 0.058 0.000 0.752 31 L CB -0.557 41.529 42.059 0.045 0.000 0.896 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 V N -0.961 118.991 119.914 0.063 0.000 2.287 32 V HA -0.300 3.820 4.120 0.000 0.000 0.248 32 V C 2.538 178.698 176.094 0.109 0.000 1.053 32 V CA 2.162 64.503 62.300 0.068 0.000 1.027 32 V CB -0.412 31.429 31.823 0.030 0.000 0.646 32 V HN 0.398 nan 8.190 nan 0.000 0.447 33 S N -0.104 115.642 115.700 0.077 0.000 2.402 33 S HA -0.116 4.354 4.470 0.000 0.000 0.229 33 S C 2.158 176.807 174.600 0.081 0.000 1.021 33 S CA 1.255 59.499 58.200 0.072 0.000 0.974 33 S CB -0.388 62.840 63.200 0.046 0.000 0.800 33 S HN 0.653 nan 8.310 nan 0.000 0.484 34 A N 0.567 123.437 122.820 0.082 0.000 1.873 34 A HA -0.089 4.232 4.320 0.000 0.000 0.215 34 A C 1.930 179.560 177.584 0.076 0.000 1.186 34 A CA 1.396 53.472 52.037 0.065 0.000 0.616 34 A CB -1.015 18.018 19.000 0.055 0.000 0.823 34 A HN 0.545 nan 8.150 nan 0.000 0.442 35 Y N 0.421 120.729 120.300 0.012 0.000 2.165 35 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 35 Y C 2.520 178.454 175.900 0.058 0.000 1.155 35 Y CA 2.203 60.311 58.100 0.013 0.000 1.164 35 Y CB -0.318 38.139 38.460 -0.005 0.000 0.978 35 Y HN 0.307 nan 8.280 nan 0.000 0.513 36 R N 0.783 121.440 120.500 0.262 0.000 2.096 36 R HA -0.128 4.212 4.340 0.000 0.000 0.229 36 R C 0.647 176.994 176.300 0.078 0.000 1.134 36 R CA 1.642 57.857 56.100 0.191 0.000 0.917 36 R CB -0.307 30.073 30.300 0.135 0.000 0.832 36 R HN 0.138 nan 8.270 nan 0.000 0.430 37 K N 1.135 121.564 120.400 0.047 0.000 2.243 37 K HA -0.000 4.320 4.320 0.000 0.000 0.232 37 K C -0.485 176.113 176.600 -0.003 0.000 1.237 37 K CA 0.298 56.596 56.287 0.017 0.000 1.161 37 K CB -0.093 32.418 32.500 0.019 0.000 1.505 37 K HN 0.275 nan 8.250 nan 0.000 0.271 38 N N 0.636 119.321 118.700 -0.025 0.000 3.045 38 N HA 0.002 4.742 4.740 0.000 0.000 0.174 38 N C -1.014 174.453 175.510 -0.071 0.000 1.214 38 N CA 0.063 53.080 53.050 -0.054 0.000 2.333 38 N CB 0.051 38.488 38.487 -0.083 0.000 1.173 38 N HN 0.329 nan 8.380 nan 0.000 0.737 39 F N -0.841 118.948 119.950 -0.267 0.000 1.811 39 F HA 0.533 5.060 4.527 0.000 0.000 0.239 39 F C -0.462 175.229 175.800 -0.183 0.000 1.269 39 F CA 0.961 58.764 58.000 -0.327 0.000 1.239 39 F CB 0.158 38.888 39.000 -0.451 0.000 2.058 39 F HN -0.020 nan 8.300 nan 0.000 0.113 40 G N 0.880 109.548 108.800 -0.220 0.000 2.387 40 G HA2 0.286 4.246 3.960 0.000 0.000 0.294 40 G HA3 0.286 4.246 3.960 0.000 0.000 0.294 40 G C -1.563 173.318 174.900 -0.031 0.000 1.509 40 G CA -0.250 44.690 45.100 -0.267 0.000 0.806 40 G HN 0.341 nan 8.290 nan 0.000 0.546 41 N N -0.502 118.179 118.700 -0.032 0.000 2.276 41 N HA 0.091 4.832 4.740 0.000 0.000 0.212 41 N C 2.107 177.630 175.510 0.021 0.000 1.127 41 N CA 0.937 54.005 53.050 0.030 0.000 0.834 41 N CB 0.424 38.919 38.487 0.014 0.000 1.014 41 N HN 0.480 nan 8.380 nan 0.000 0.491 42 S N -0.807 114.888 115.700 -0.007 0.000 2.368 42 S HA -0.024 4.446 4.470 0.000 0.000 0.224 42 S C 0.547 175.179 174.600 0.054 0.000 1.029 42 S CA 0.736 58.935 58.200 -0.001 0.000 0.988 42 S CB -0.166 63.003 63.200 -0.051 0.000 0.838 42 S HN 0.157 nan 8.310 nan 0.000 0.462 43 K N 2.132 122.605 120.400 0.122 0.000 2.183 43 K HA 0.365 4.685 4.320 0.000 0.000 0.274 43 K C -1.061 175.583 176.600 0.072 0.000 1.009 43 K CA -0.453 55.903 56.287 0.115 0.000 0.888 43 K CB 0.783 33.390 32.500 0.179 0.000 1.078 43 K HN 0.178 nan 8.250 nan 0.000 0.459 44 N N 2.400 121.119 118.700 0.032 0.000 2.430 44 N HA 0.148 4.888 4.740 0.000 0.000 0.265 44 N C -0.930 174.563 175.510 -0.029 0.000 1.100 44 N CA -0.475 52.581 53.050 0.009 0.000 0.961 44 N CB 0.702 39.194 38.487 0.008 0.000 1.075 44 N HN 0.395 nan 8.380 nan 0.000 0.478 45 V N 0.388 120.259 119.914 -0.070 0.000 2.960 45 V HA 0.671 4.791 4.120 0.000 0.000 0.315 45 V C -0.423 175.615 176.094 -0.093 0.000 1.087 45 V CA -0.975 61.236 62.300 -0.149 0.000 0.982 45 V CB 1.783 33.344 31.823 -0.436 0.000 1.039 45 V HN 0.688 nan 8.190 nan 0.000 0.437 46 E N 1.277 121.439 120.200 -0.063 0.000 2.248 46 E HA 0.682 5.032 4.350 0.000 0.000 0.267 46 E C -1.933 174.666 176.600 -0.002 0.000 0.877 46 E CA -0.760 55.639 56.400 -0.001 0.000 0.759 46 E CB 2.499 32.232 29.700 0.055 0.000 1.182 46 E HN 0.693 nan 8.360 nan 0.000 0.418 47 V N 4.694 124.607 119.914 -0.002 0.000 2.384 47 V HA 0.369 4.489 4.120 0.000 0.000 0.287 47 V C -0.330 175.787 176.094 0.039 0.000 1.020 47 V CA -0.609 61.687 62.300 -0.008 0.000 0.850 47 V CB 1.441 33.257 31.823 -0.012 0.000 0.987 47 V HN 0.497 nan 8.190 nan 0.000 0.436 48 V N 5.738 125.691 119.914 0.065 0.000 2.815 48 V HA 0.629 4.750 4.120 0.000 0.000 0.314 48 V C -0.361 175.767 176.094 0.055 0.000 1.064 48 V CA -0.654 61.700 62.300 0.090 0.000 0.952 48 V CB 2.272 34.212 31.823 0.194 0.000 1.020 48 V HN 0.711 nan 8.190 nan 0.000 0.439 49 I N 1.687 122.284 120.570 0.044 0.000 2.642 49 I HA 0.253 4.423 4.170 0.000 0.000 0.273 49 I C -0.963 175.170 176.117 0.027 0.000 1.208 49 I CA -0.190 61.127 61.300 0.029 0.000 1.037 49 I CB 1.598 39.608 38.000 0.018 0.000 1.253 49 I HN 0.513 nan 8.210 nan 0.000 0.504 50 D N 6.271 126.690 120.400 0.032 0.000 2.934 50 D HA 0.218 4.858 4.640 0.000 0.000 0.237 50 D C 0.681 176.991 176.300 0.016 0.000 1.158 50 D CA 0.134 54.148 54.000 0.023 0.000 0.971 50 D CB 0.021 40.836 40.800 0.026 0.000 1.123 50 D HN 0.315 nan 8.370 nan 0.000 0.467 51 R N 0.244 120.751 120.500 0.013 0.000 3.748 51 R HA -0.332 4.008 4.340 0.000 0.000 0.513 51 R C 1.142 177.448 176.300 0.009 0.000 0.241 51 R CA 0.929 57.034 56.100 0.009 0.000 1.601 51 R CB -1.274 29.030 30.300 0.007 0.000 0.984 51 R HN 0.543 nan 8.270 nan 0.000 0.573 52 N N -3.755 114.950 118.700 0.007 0.000 1.222 52 N HA -0.305 4.435 4.740 0.000 0.000 0.134 52 N C 0.761 176.275 175.510 0.006 0.000 0.787 52 N CA 1.535 54.589 53.050 0.007 0.000 0.929 52 N CB -1.438 37.054 38.487 0.008 0.000 1.170 52 N HN 0.772 nan 8.380 nan 0.000 0.541 53 T N 0.616 115.174 114.554 0.006 0.000 2.929 53 T HA 0.095 4.446 4.350 0.000 0.000 0.271 53 T C 1.550 176.253 174.700 0.005 0.000 1.085 53 T CA 1.865 63.968 62.100 0.005 0.000 1.125 53 T CB -0.674 68.196 68.868 0.004 0.000 0.874 53 T HN 0.880 nan 8.240 nan 0.000 0.494 54 G N 1.838 110.642 108.800 0.007 0.000 4.039 54 G HA2 -0.366 3.595 3.960 0.000 0.000 0.220 54 G HA3 -0.366 3.595 3.960 0.000 0.000 0.220 54 G C 0.136 175.040 174.900 0.006 0.000 1.391 54 G CA 0.074 45.179 45.100 0.008 0.000 0.920 54 G HN 0.545 nan 8.290 nan 0.000 0.599 55 N N 1.009 119.710 118.700 0.002 0.000 2.565 55 N HA -0.155 4.585 4.740 0.000 0.000 0.301 55 N C 0.521 176.023 175.510 -0.012 0.000 1.368 55 N CA 1.504 54.551 53.050 -0.005 0.000 0.669 55 N CB -0.452 38.031 38.487 -0.006 0.000 1.026 55 N HN 0.801 nan 8.380 nan 0.000 0.500 56 I N 1.628 122.188 120.570 -0.015 0.000 2.664 56 I HA -0.083 4.087 4.170 0.000 0.000 0.284 56 I C 1.043 177.125 176.117 -0.058 0.000 1.154 56 I CA 0.845 62.131 61.300 -0.023 0.000 1.402 56 I CB 0.172 38.165 38.000 -0.011 0.000 1.395 56 I HN 0.219 nan 8.210 nan 0.000 0.545 57 K N 6.303 126.646 120.400 -0.095 0.000 2.443 57 K HA 0.609 4.929 4.320 0.000 0.000 0.252 57 K C -1.095 175.302 176.600 -0.338 0.000 0.933 57 K CA -0.706 55.454 56.287 -0.213 0.000 0.792 57 K CB 2.325 34.690 32.500 -0.224 0.000 1.185 57 K HN 0.424 nan 8.250 nan 0.000 0.425 58 V N 2.108 121.771 119.914 -0.418 0.000 2.667 58 V HA 0.651 4.771 4.120 0.000 0.000 0.308 58 V C -1.649 174.058 176.094 -0.644 0.000 1.048 58 V CA -0.331 61.705 62.300 -0.440 0.000 0.928 58 V CB 1.078 32.672 31.823 -0.381 0.000 1.004 58 V HN 0.696 nan 8.190 nan 0.000 0.444 59 Y N 2.472 122.688 120.300 -0.140 0.000 2.462 59 Y HA 0.562 5.113 4.550 0.000 0.000 0.346 59 Y C 0.092 175.915 175.900 -0.130 0.000 0.976 59 Y CA -0.535 57.499 58.100 -0.109 0.000 1.044 59 Y CB 1.978 40.394 38.460 -0.073 0.000 1.230 59 Y HN 0.794 nan 8.280 nan 0.000 0.455 60 Q N 2.938 122.767 119.800 0.049 0.000 2.296 60 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 60 Q C -1.667 174.352 176.000 0.032 0.000 0.942 60 Q CA -0.797 55.008 55.803 0.002 0.000 0.939 60 Q CB 0.666 29.404 28.738 0.000 0.000 1.198 60 Q HN 0.633 nan 8.270 nan 0.000 0.429 61 L N 4.864 126.096 121.223 0.014 0.000 2.349 61 L HA 0.354 4.694 4.340 0.000 0.000 0.275 61 L C -0.546 176.328 176.870 0.007 0.000 1.115 61 L CA 0.369 55.214 54.840 0.008 0.000 0.820 61 L CB 0.751 42.810 42.059 -0.000 0.000 1.135 61 L HN 0.610 nan 8.230 nan 0.000 0.445 62 L N 2.574 123.799 121.223 0.004 0.000 2.410 62 L HA 0.477 4.817 4.340 0.000 0.000 0.270 62 L C -0.125 176.745 176.870 -0.001 0.000 0.983 62 L CA -0.589 54.254 54.840 0.005 0.000 0.822 62 L CB 2.113 44.177 42.059 0.008 0.000 1.285 62 L HN 0.570 nan 8.230 nan 0.000 0.409 63 E N 2.226 122.426 120.200 -0.000 0.000 2.259 63 E HA 0.311 4.661 4.350 0.000 0.000 0.281 63 E C -1.059 175.540 176.600 -0.002 0.000 1.037 63 E CA -0.679 55.719 56.400 -0.003 0.000 0.854 63 E CB 1.469 31.168 29.700 -0.001 0.000 1.051 63 E HN 0.347 nan 8.360 nan 0.000 0.409 64 V N 6.092 126.003 119.914 -0.005 0.000 2.427 64 V HA 0.157 4.277 4.120 0.000 0.000 0.268 64 V C 0.440 176.532 176.094 -0.003 0.000 1.046 64 V CA -0.196 62.102 62.300 -0.004 0.000 0.970 64 V CB 0.313 32.132 31.823 -0.007 0.000 1.001 64 V HN 0.521 nan 8.190 nan 0.000 0.476 65 V N 2.214 122.127 119.914 -0.001 0.000 3.155 65 V HA 0.641 4.761 4.120 0.000 0.000 0.313 65 V C 0.774 176.867 176.094 -0.001 0.000 1.162 65 V CA -0.706 61.593 62.300 -0.001 0.000 1.048 65 V CB 2.142 33.965 31.823 0.000 0.000 1.092 65 V HN 0.539 nan 8.190 nan 0.000 0.447 66 E N 0.348 120.548 120.200 -0.001 0.000 2.107 66 E HA 0.061 4.411 4.350 0.000 0.000 0.191 66 E C 0.411 177.011 176.600 0.000 0.000 0.982 66 E CA 1.124 57.524 56.400 -0.000 0.000 0.809 66 E CB 0.483 30.183 29.700 -0.001 0.000 0.756 66 E HN 0.837 nan 8.360 nan 0.000 0.459 67 E N 0.438 120.639 120.200 0.001 0.000 2.274 67 E HA 0.244 4.594 4.350 0.000 0.000 0.269 67 E C -1.337 175.265 176.600 0.002 0.000 0.891 67 E CA -0.312 56.089 56.400 0.002 0.000 0.784 67 E CB 2.092 31.792 29.700 0.002 0.000 1.225 67 E HN -0.243 nan 8.360 nan 0.000 0.412 68 V N 4.787 124.703 119.914 0.003 0.000 2.470 68 V HA 0.100 4.220 4.120 0.000 0.000 0.276 68 V C 0.700 176.797 176.094 0.005 0.000 1.040 68 V CA 0.533 62.836 62.300 0.005 0.000 1.008 68 V CB 1.169 32.995 31.823 0.006 0.000 0.990 68 V HN 0.814 nan 8.190 nan 0.000 0.477 69 E N 1.918 122.121 120.200 0.005 0.000 2.421 69 E HA 0.105 4.455 4.350 0.000 0.000 0.209 69 E C -0.047 176.556 176.600 0.005 0.000 0.871 69 E CA 0.007 56.409 56.400 0.004 0.000 1.064 69 E CB 0.755 30.457 29.700 0.003 0.000 1.075 69 E HN 0.667 nan 8.360 nan 0.000 0.513 70 D N 0.888 121.292 120.400 0.006 0.000 2.440 70 D HA 0.098 4.738 4.640 0.000 0.000 0.252 70 D C -1.957 174.349 176.300 0.011 0.000 1.180 70 D CA -2.284 51.721 54.000 0.008 0.000 0.894 70 D CB 1.598 42.402 40.800 0.007 0.000 1.111 70 D HN -0.161 nan 8.370 nan 0.000 0.544 71 P HA -0.089 nan 4.420 nan 0.000 0.225 71 P C 1.026 178.339 177.300 0.023 0.000 1.148 71 P CA 0.479 63.589 63.100 0.017 0.000 0.779 71 P CB 0.387 32.097 31.700 0.018 0.000 0.780 72 A N -0.073 122.762 122.820 0.025 0.000 2.014 72 A HA 0.025 4.345 4.320 0.000 0.000 0.218 72 A C 1.516 179.118 177.584 0.029 0.000 1.163 72 A CA 1.637 53.694 52.037 0.034 0.000 0.652 72 A CB -1.047 17.973 19.000 0.034 0.000 0.808 72 A HN 0.422 nan 8.150 nan 0.000 0.449 73 T N -4.206 110.361 114.554 0.020 0.000 2.678 73 T HA 0.521 4.871 4.350 0.000 0.000 0.260 73 T C -0.532 174.175 174.700 0.013 0.000 0.932 73 T CA -0.415 61.694 62.100 0.016 0.000 1.043 73 T CB 0.384 69.259 68.868 0.012 0.000 1.413 73 T HN 0.456 nan 8.240 nan 0.000 0.568 74 Q N -0.665 119.140 119.800 0.009 0.000 3.236 74 Q HA -0.138 4.202 4.340 0.000 0.000 0.028 74 Q C -1.101 174.904 176.000 0.008 0.000 1.711 74 Q CA 0.590 56.397 55.803 0.007 0.000 0.240 74 Q CB -0.561 28.181 28.738 0.006 0.000 0.587 74 Q HN 0.759 nan 8.270 nan 0.000 0.323 75 I N 0.390 120.963 120.570 0.005 0.000 2.918 75 I HA 0.412 4.582 4.170 0.000 0.000 0.301 75 I C -0.283 175.836 176.117 0.003 0.000 1.312 75 I CA -0.526 60.778 61.300 0.005 0.000 1.007 75 I CB 2.091 40.095 38.000 0.006 0.000 1.281 75 I HN 0.840 nan 8.210 nan 0.000 0.440 76 S N 6.266 121.968 115.700 0.003 0.000 2.603 76 S HA 0.166 4.636 4.470 0.000 0.000 0.268 76 S C 1.030 175.630 174.600 0.000 0.000 1.317 76 S CA -0.669 57.532 58.200 0.002 0.000 1.012 76 S CB 1.404 64.606 63.200 0.003 0.000 0.926 76 S HN 0.743 nan 8.310 nan 0.000 0.539 77 L N 1.020 122.242 121.223 -0.001 0.000 2.012 77 L HA -0.128 4.212 4.340 0.000 0.000 0.210 77 L C 2.477 179.346 176.870 -0.002 0.000 1.073 77 L CA 2.656 57.495 54.840 -0.002 0.000 0.748 77 L CB -1.531 40.526 42.059 -0.003 0.000 0.891 77 L HN 1.121 nan 8.230 nan 0.000 0.431 78 E N -0.427 119.772 120.200 -0.001 0.000 2.058 78 E HA -0.315 4.035 4.350 0.000 0.000 0.194 78 E C 1.970 178.570 176.600 0.000 0.000 0.997 78 E CA 1.749 58.149 56.400 -0.000 0.000 0.801 78 E CB 0.032 29.733 29.700 0.001 0.000 0.746 78 E HN 0.437 nan 8.360 nan 0.000 0.450 79 E N -0.003 120.198 120.200 0.002 0.000 2.152 79 E HA -0.038 4.312 4.350 0.000 0.000 0.192 79 E C 1.667 178.268 176.600 0.001 0.000 0.983 79 E CA 1.107 57.509 56.400 0.003 0.000 0.818 79 E CB -0.208 29.495 29.700 0.005 0.000 0.758 79 E HN 0.376 nan 8.360 nan 0.000 0.467 80 A N 0.807 123.627 122.820 -0.001 0.000 1.902 80 A HA -0.207 4.113 4.320 0.000 0.000 0.217 80 A C 1.976 179.556 177.584 -0.007 0.000 1.181 80 A CA 1.643 53.678 52.037 -0.004 0.000 0.623 80 A CB -0.370 18.626 19.000 -0.006 0.000 0.818 80 A HN 0.142 nan 8.150 nan 0.000 0.443 81 K N -0.135 120.262 120.400 -0.006 0.000 2.209 81 K HA -0.107 4.213 4.320 0.000 0.000 0.204 81 K C 1.794 178.390 176.600 -0.006 0.000 1.048 81 K CA 1.345 57.628 56.287 -0.007 0.000 0.940 81 K CB -0.117 32.380 32.500 -0.006 0.000 0.729 81 K HN 0.462 nan 8.250 nan 0.000 0.451 82 K N 0.364 120.762 120.400 -0.003 0.000 2.283 82 K HA -0.044 4.276 4.320 0.000 0.000 0.202 82 K C 1.869 178.467 176.600 -0.002 0.000 1.048 82 K CA 0.897 57.184 56.287 -0.001 0.000 0.948 82 K CB 0.083 32.584 32.500 0.002 0.000 0.742 82 K HN 0.165 nan 8.250 nan 0.000 0.458 83 I N 0.073 120.641 120.570 -0.004 0.000 2.628 83 I HA -0.057 4.113 4.170 0.000 0.000 0.255 83 I C 0.267 176.373 176.117 -0.018 0.000 1.119 83 I CA 0.415 61.711 61.300 -0.007 0.000 1.448 83 I CB 0.365 38.362 38.000 -0.005 0.000 1.133 83 I HN 0.019 nan 8.210 nan 0.000 0.438 84 D N 0.169 120.557 120.400 -0.020 0.000 2.386 84 D HA 0.207 4.847 4.640 0.000 0.000 0.247 84 D C -2.081 174.208 176.300 -0.020 0.000 1.336 84 D CA -2.089 51.895 54.000 -0.026 0.000 0.976 84 D CB 1.781 42.559 40.800 -0.037 0.000 1.257 84 D HN -0.223 nan 8.370 nan 0.000 0.570 85 P HA -0.129 nan 4.420 nan 0.000 0.218 85 P C 1.295 178.587 177.300 -0.014 0.000 1.152 85 P CA 1.074 64.166 63.100 -0.013 0.000 0.857 85 P CB 0.259 31.951 31.700 -0.012 0.000 0.787 86 L N -2.445 118.768 121.223 -0.017 0.000 2.599 86 L HA 0.140 4.480 4.340 0.000 0.000 0.230 86 L C 1.105 177.965 176.870 -0.016 0.000 1.141 86 L CA -0.501 54.329 54.840 -0.016 0.000 0.877 86 L CB -0.753 41.295 42.059 -0.019 0.000 1.009 86 L HN -0.110 nan 8.230 nan 0.000 0.447 87 A N 1.247 124.057 122.820 -0.017 0.000 2.546 87 A HA 0.118 4.439 4.320 0.000 0.000 0.243 87 A C 0.215 177.792 177.584 -0.012 0.000 1.063 87 A CA 0.408 52.436 52.037 -0.016 0.000 0.757 87 A CB 0.137 19.128 19.000 -0.016 0.000 0.991 87 A HN 0.372 nan 8.150 nan 0.000 0.503 88 E N 1.885 122.078 120.200 -0.012 0.000 2.392 88 E HA 0.515 4.865 4.350 0.000 0.000 0.269 88 E C -1.081 175.514 176.600 -0.008 0.000 0.924 88 E CA -0.871 55.524 56.400 -0.009 0.000 0.784 88 E CB 1.801 31.495 29.700 -0.009 0.000 1.292 88 E HN 0.432 nan 8.360 nan 0.000 0.447 89 V N 2.186 122.096 119.914 -0.007 0.000 2.617 89 V HA 0.229 4.349 4.120 0.000 0.000 0.304 89 V C 1.301 177.391 176.094 -0.007 0.000 1.040 89 V CA 2.011 64.308 62.300 -0.006 0.000 1.149 89 V CB 0.455 32.276 31.823 -0.004 0.000 0.914 89 V HN 1.038 nan 8.190 nan 0.000 0.487 90 G N 3.678 112.474 108.800 -0.007 0.000 2.213 90 G HA2 -0.218 3.743 3.960 0.000 0.000 0.226 90 G HA3 -0.218 3.743 3.960 0.000 0.000 0.226 90 G C 0.403 175.297 174.900 -0.010 0.000 0.992 90 G CA 0.149 45.245 45.100 -0.007 0.000 0.632 90 G HN 0.729 nan 8.290 nan 0.000 0.511 91 S N 0.474 116.167 115.700 -0.011 0.000 2.645 91 S HA 0.739 5.209 4.470 0.000 0.000 0.266 91 S C 0.176 174.767 174.600 -0.015 0.000 1.258 91 S CA -0.211 57.980 58.200 -0.015 0.000 0.990 91 S CB 0.963 64.152 63.200 -0.017 0.000 0.967 91 S HN 0.307 nan 8.310 nan 0.000 0.556 92 I N 2.177 122.735 120.570 -0.020 0.000 2.406 92 I HA 0.442 4.612 4.170 0.000 0.000 0.290 92 I C -0.343 175.756 176.117 -0.030 0.000 0.999 92 I CA -0.531 60.756 61.300 -0.021 0.000 1.124 92 I CB 1.276 39.262 38.000 -0.023 0.000 1.289 92 I HN 0.248 nan 8.210 nan 0.000 0.441 93 V N 6.791 126.690 119.914 -0.026 0.000 2.667 93 V HA 0.453 4.573 4.120 0.000 0.000 0.308 93 V C 0.005 176.079 176.094 -0.034 0.000 1.048 93 V CA -0.885 61.395 62.300 -0.034 0.000 0.928 93 V CB 2.436 34.247 31.823 -0.021 0.000 1.004 93 V HN 0.594 nan 8.190 nan 0.000 0.444 94 K N 3.599 123.961 120.400 -0.062 0.000 2.394 94 K HA 0.457 4.777 4.320 0.000 0.000 0.260 94 K C -0.771 175.843 176.600 0.023 0.000 0.967 94 K CA -0.664 55.593 56.287 -0.049 0.000 0.855 94 K CB 2.089 34.476 32.500 -0.189 0.000 1.101 94 K HN 0.483 nan 8.250 nan 0.000 0.433 95 K N 3.400 123.864 120.400 0.107 0.000 2.263 95 K HA 0.074 4.394 4.320 0.000 0.000 0.272 95 K C -0.504 176.232 176.600 0.227 0.000 1.033 95 K CA -0.390 55.979 56.287 0.136 0.000 0.884 95 K CB 0.982 33.521 32.500 0.066 0.000 1.107 95 K HN 0.569 nan 8.250 nan 0.000 0.460 96 E N 5.133 125.521 120.200 0.313 0.000 2.384 96 E HA 0.045 4.395 4.350 0.000 0.000 0.266 96 E C -0.679 175.883 176.600 -0.064 0.000 1.012 96 E CA -0.162 56.275 56.400 0.062 0.000 0.901 96 E CB 0.575 30.316 29.700 0.069 0.000 0.967 96 E HN 0.498 nan 8.360 nan 0.000 0.435 97 L N 3.156 124.273 121.223 -0.176 0.000 2.347 97 L HA 0.432 4.772 4.340 0.000 0.000 0.268 97 L C 0.416 177.212 176.870 -0.123 0.000 1.019 97 L CA -1.061 53.708 54.840 -0.119 0.000 0.806 97 L CB 1.069 43.053 42.059 -0.125 0.000 1.339 97 L HN 0.592 nan 8.230 nan 0.000 0.463 98 N N -1.367 117.282 118.700 -0.084 0.000 2.868 98 N HA 0.557 5.297 4.740 0.000 0.000 0.301 98 N C -0.615 174.857 175.510 -0.063 0.000 1.364 98 N CA -0.286 52.722 53.050 -0.071 0.000 0.767 98 N CB 0.457 38.914 38.487 -0.050 0.000 1.120 98 N HN 0.473 nan 8.380 nan 0.000 0.470 99 V N -3.287 116.595 119.914 -0.054 0.000 3.084 99 V HA 0.791 4.911 4.120 0.000 0.000 0.311 99 V C -0.745 175.313 176.094 -0.061 0.000 1.311 99 V CA -0.700 61.570 62.300 -0.051 0.000 1.062 99 V CB 1.713 33.515 31.823 -0.035 0.000 1.113 99 V HN 0.926 nan 8.190 nan 0.000 0.468 100 K N -0.481 119.888 120.400 -0.051 0.000 3.537 100 K HA 0.446 4.766 4.320 0.000 0.000 0.472 100 K C -0.615 175.987 176.600 0.003 0.000 0.784 100 K CA 0.077 56.350 56.287 -0.023 0.000 0.726 100 K CB 0.292 32.760 32.500 -0.054 0.000 1.445 100 K HN 0.860 nan 8.250 nan 0.000 0.585 101 N N -1.576 117.161 118.700 0.061 0.000 2.796 101 N HA 0.243 4.984 4.740 0.000 0.000 0.334 101 N C -0.460 175.182 175.510 0.220 0.000 1.095 101 N CA 0.146 53.248 53.050 0.087 0.000 1.617 101 N CB 0.473 38.998 38.487 0.063 0.000 0.807 101 N HN 0.502 nan 8.380 nan 0.000 1.462 102 F N 0.715 120.651 119.950 -0.022 0.000 2.843 102 F HA 0.171 4.698 4.527 0.000 0.000 0.312 102 F C 1.038 176.833 175.800 -0.008 0.000 0.861 102 F CA 1.551 59.547 58.000 -0.008 0.000 1.451 102 F CB -1.075 37.927 39.000 0.004 0.000 1.569 102 F HN 1.041 nan 8.300 nan 0.000 0.527 103 G N -0.224 108.592 108.800 0.028 0.000 3.141 103 G HA2 -0.184 3.777 3.960 0.000 0.000 0.205 103 G HA3 -0.184 3.777 3.960 0.000 0.000 0.205 103 G C 0.273 175.184 174.900 0.018 0.000 1.924 103 G CA -0.034 45.068 45.100 0.004 0.000 1.573 103 G HN 0.563 nan 8.290 nan 0.000 0.591 104 R N -0.008 120.514 120.500 0.037 0.000 3.055 104 R HA 0.812 5.152 4.340 0.000 0.000 0.231 104 R C -0.867 175.449 176.300 0.027 0.000 1.443 104 R CA -0.677 55.438 56.100 0.025 0.000 1.063 104 R CB 1.308 31.621 30.300 0.022 0.000 1.514 104 R HN 0.473 nan 8.270 nan 0.000 0.510 105 I N 1.114 121.694 120.570 0.016 0.000 2.377 105 I HA 0.284 4.454 4.170 0.000 0.000 0.293 105 I C 0.380 176.502 176.117 0.007 0.000 0.987 105 I CA -0.102 61.205 61.300 0.010 0.000 1.185 105 I CB 1.939 39.943 38.000 0.007 0.000 1.341 105 I HN 0.847 nan 8.210 nan 0.000 0.455 106 A N 5.960 128.779 122.820 -0.000 0.000 1.935 106 A HA 0.092 4.412 4.320 0.000 0.000 0.214 106 A C 2.143 179.731 177.584 0.006 0.000 1.178 106 A CA 1.117 53.154 52.037 -0.001 0.000 0.640 106 A CB -0.609 18.379 19.000 -0.019 0.000 0.825 106 A HN 0.915 nan 8.150 nan 0.000 0.447 107 A N 0.645 123.468 122.820 0.006 0.000 2.093 107 A HA -0.266 4.054 4.320 0.000 0.000 0.222 107 A C 1.988 179.578 177.584 0.010 0.000 1.162 107 A CA 2.123 54.166 52.037 0.010 0.000 0.655 107 A CB -0.635 18.369 19.000 0.007 0.000 0.805 107 A HN 0.755 nan 8.150 nan 0.000 0.461 108 Q N 0.119 119.924 119.800 0.009 0.000 2.291 108 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 108 Q C 1.489 177.495 176.000 0.010 0.000 0.976 108 Q CA 2.082 57.890 55.803 0.009 0.000 0.875 108 Q CB -1.943 26.800 28.738 0.008 0.000 0.927 108 Q HN 0.667 nan 8.270 nan 0.000 0.450 109 T N -2.342 112.219 114.554 0.012 0.000 2.897 109 T HA -0.061 4.289 4.350 0.000 0.000 0.271 109 T C 1.874 176.582 174.700 0.013 0.000 1.084 109 T CA 1.032 63.140 62.100 0.014 0.000 1.123 109 T CB -0.564 68.314 68.868 0.017 0.000 0.865 109 T HN 0.458 nan 8.240 nan 0.000 0.496 110 A N 2.186 125.014 122.820 0.013 0.000 2.084 110 A HA -0.129 4.191 4.320 0.000 0.000 0.221 110 A C 2.326 179.915 177.584 0.009 0.000 1.161 110 A CA 1.925 53.968 52.037 0.011 0.000 0.653 110 A CB -0.772 18.234 19.000 0.010 0.000 0.802 110 A HN 0.724 nan 8.150 nan 0.000 0.457 111 K N -0.403 120.002 120.400 0.009 0.000 1.967 111 K HA -0.277 4.043 4.320 0.000 0.000 0.212 111 K C 2.196 178.800 176.600 0.008 0.000 1.044 111 K CA 1.901 58.192 56.287 0.007 0.000 0.942 111 K CB -0.430 32.075 32.500 0.007 0.000 0.726 111 K HN 0.322 nan 8.250 nan 0.000 0.440 112 Q N 1.285 121.090 119.800 0.009 0.000 2.103 112 Q HA -0.196 4.144 4.340 0.000 0.000 0.213 112 Q C 1.985 177.990 176.000 0.008 0.000 1.008 112 Q CA 2.765 58.573 55.803 0.009 0.000 0.879 112 Q CB -0.864 27.880 28.738 0.010 0.000 0.946 112 Q HN 0.302 nan 8.270 nan 0.000 0.413 113 V N 0.484 120.403 119.914 0.009 0.000 2.255 113 V HA -0.286 3.834 4.120 0.000 0.000 0.247 113 V C 2.518 178.616 176.094 0.006 0.000 1.051 113 V CA 2.039 64.344 62.300 0.008 0.000 1.018 113 V CB -0.739 31.090 31.823 0.010 0.000 0.641 113 V HN 0.413 nan 8.190 nan 0.000 0.445 114 L N -0.724 120.502 121.223 0.006 0.000 1.990 114 L HA -0.244 4.096 4.340 0.000 0.000 0.213 114 L C 2.403 179.275 176.870 0.003 0.000 1.072 114 L CA 1.934 56.776 54.840 0.005 0.000 0.755 114 L CB -0.526 41.536 42.059 0.005 0.000 0.889 114 L HN 0.282 nan 8.230 nan 0.000 0.432 115 I N -0.683 119.890 120.570 0.004 0.000 2.179 115 I HA -0.340 3.830 4.170 0.000 0.000 0.242 115 I C 2.696 178.814 176.117 0.002 0.000 1.088 115 I CA 1.370 62.672 61.300 0.003 0.000 1.357 115 I CB -0.328 37.674 38.000 0.005 0.000 1.051 115 I HN 0.375 nan 8.210 nan 0.000 0.409 116 Q N 0.869 120.671 119.800 0.004 0.000 2.197 116 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 116 Q C 2.282 178.283 176.000 0.001 0.000 0.984 116 Q CA 1.507 57.312 55.803 0.003 0.000 0.869 116 Q CB -0.028 28.712 28.738 0.005 0.000 0.906 116 Q HN 0.238 nan 8.270 nan 0.000 0.426 117 R N -0.041 120.459 120.500 0.000 0.000 2.276 117 R HA 0.006 4.346 4.340 0.000 0.000 0.203 117 R C 1.611 177.908 176.300 -0.004 0.000 1.017 117 R CA 0.282 56.381 56.100 -0.002 0.000 1.010 117 R CB 0.151 30.451 30.300 -0.001 0.000 0.900 117 R HN 0.386 nan 8.270 nan 0.000 0.469 118 I N -0.014 120.553 120.570 -0.003 0.000 2.339 118 I HA -0.113 4.057 4.170 0.000 0.000 0.245 118 I C 2.048 178.160 176.117 -0.009 0.000 1.096 118 I CA 0.890 62.187 61.300 -0.006 0.000 1.408 118 I CB -0.694 37.304 38.000 -0.003 0.000 1.092 118 I HN 0.050 nan 8.210 nan 0.000 0.423 119 R N 0.583 121.080 120.500 -0.005 0.000 2.152 119 R HA -0.149 4.191 4.340 0.000 0.000 0.232 119 R C 1.979 178.274 176.300 -0.009 0.000 1.117 119 R CA 0.880 56.976 56.100 -0.006 0.000 0.981 119 R CB -0.033 30.266 30.300 -0.001 0.000 0.870 119 R HN 0.349 nan 8.270 nan 0.000 0.451 120 E N 0.306 120.501 120.200 -0.009 0.000 2.107 120 E HA -0.077 4.273 4.350 0.000 0.000 0.191 120 E C 1.855 178.445 176.600 -0.017 0.000 0.982 120 E CA 0.706 57.100 56.400 -0.010 0.000 0.809 120 E CB 0.104 29.799 29.700 -0.007 0.000 0.756 120 E HN 0.219 nan 8.360 nan 0.000 0.459 121 L N 0.681 121.892 121.223 -0.020 0.000 2.395 121 L HA -0.070 4.270 4.340 0.000 0.000 0.218 121 L C 2.127 178.970 176.870 -0.046 0.000 1.130 121 L CA 0.894 55.717 54.840 -0.028 0.000 0.826 121 L CB -0.773 41.272 42.059 -0.024 0.000 0.941 121 L HN 0.131 nan 8.230 nan 0.000 0.451 122 E N 0.903 121.079 120.200 -0.039 0.000 2.401 122 E HA -0.183 4.168 4.350 0.000 0.000 0.199 122 E C 1.374 177.936 176.600 -0.063 0.000 1.023 122 E CA 1.059 57.429 56.400 -0.050 0.000 0.859 122 E CB 0.094 29.777 29.700 -0.028 0.000 0.780 122 E HN 0.287 nan 8.360 nan 0.000 0.523 123 K N 0.161 120.531 120.400 -0.049 0.000 2.437 123 K HA 0.059 4.379 4.320 0.000 0.000 0.205 123 K C -0.055 176.515 176.600 -0.050 0.000 1.026 123 K CA 0.461 56.722 56.287 -0.043 0.000 1.153 123 K CB 0.528 33.017 32.500 -0.018 0.000 0.863 123 K HN 0.033 nan 8.250 nan 0.000 0.502 124 E N -0.063 120.090 120.200 -0.078 0.000 4.570 124 E HA -0.307 4.043 4.350 0.000 0.000 0.259 124 E C -0.292 176.303 176.600 -0.008 0.000 0.782 124 E CA 1.359 57.717 56.400 -0.071 0.000 1.422 124 E CB -1.238 28.405 29.700 -0.095 0.000 1.734 124 E HN 0.454 nan 8.360 nan 0.000 0.390 125 K N -0.628 119.774 120.400 0.002 0.000 1.868 125 K HA -0.356 3.964 4.320 0.000 0.000 0.621 125 K C 0.777 177.400 176.600 0.037 0.000 1.681 125 K CA 2.074 58.370 56.287 0.015 0.000 1.266 125 K CB -0.544 31.954 32.500 -0.003 0.000 2.009 125 K HN 0.293 nan 8.250 nan 0.000 0.684 126 Q N -1.845 117.959 119.800 0.006 0.000 2.384 126 Q HA -0.280 4.060 4.340 0.000 0.000 0.179 126 Q C 0.494 176.460 176.000 -0.057 0.000 2.853 126 Q CA 2.694 58.471 55.803 -0.043 0.000 0.358 126 Q CB -1.126 27.581 28.738 -0.053 0.000 0.345 126 Q HN 0.501 nan 8.270 nan 0.000 0.478 127 F N -0.940 119.003 119.950 -0.013 0.000 2.414 127 F HA 0.331 4.858 4.527 0.000 0.000 0.215 127 F C 2.045 177.840 175.800 -0.007 0.000 1.071 127 F CA 1.056 59.052 58.000 -0.007 0.000 1.042 127 F CB 0.041 39.039 39.000 -0.003 0.000 1.308 127 F HN 0.300 nan 8.300 nan 0.000 0.639 128 E N 0.204 120.555 120.200 0.251 0.000 3.151 128 E HA 0.191 4.541 4.350 0.000 0.000 0.246 128 E C -0.642 175.986 176.600 0.047 0.000 1.150 128 E CA 0.213 56.677 56.400 0.107 0.000 1.806 128 E CB 1.179 30.925 29.700 0.076 0.000 2.295 128 E HN 0.207 nan 8.360 nan 0.000 1.000 129 K N -0.428 119.986 120.400 0.024 0.000 3.487 129 K HA 0.008 4.328 4.320 0.000 0.000 0.444 129 K C -0.453 176.199 176.600 0.086 0.000 1.232 129 K CA 0.176 56.463 56.287 -0.000 0.000 0.984 129 K CB -0.670 31.837 32.500 0.011 0.000 1.196 129 K HN 0.028 nan 8.250 nan 0.000 0.443 130 Y N 1.173 121.451 120.300 -0.037 0.000 2.639 130 Y HA 0.112 4.662 4.550 0.000 0.000 0.297 130 Y C 1.342 177.215 175.900 -0.046 0.000 1.151 130 Y CA 1.165 59.234 58.100 -0.052 0.000 1.335 130 Y CB -0.826 37.612 38.460 -0.037 0.000 0.994 130 Y HN 0.400 nan 8.280 nan 0.000 0.548 131 S N 0.441 116.444 115.700 0.504 0.000 2.727 131 S HA -0.063 4.407 4.470 0.000 0.000 0.226 131 S C 0.728 175.369 174.600 0.069 0.000 0.963 131 S CA -0.153 58.181 58.200 0.224 0.000 0.950 131 S CB -0.787 62.538 63.200 0.208 0.000 0.779 131 S HN 0.533 nan 8.310 nan 0.000 0.532 132 E N 1.924 122.153 120.200 0.049 0.000 2.676 132 E HA 0.015 4.365 4.350 0.000 0.000 0.318 132 E C -0.253 176.322 176.600 -0.042 0.000 1.514 132 E CA -0.118 56.276 56.400 -0.010 0.000 1.667 132 E CB -0.110 29.572 29.700 -0.030 0.000 1.336 132 E HN 0.489 nan 8.360 nan 0.000 0.492 133 L N -0.830 120.362 121.223 -0.052 0.000 2.955 133 L HA 0.231 4.571 4.340 0.000 0.000 0.238 133 L C 0.178 176.991 176.870 -0.095 0.000 1.359 133 L CA -0.533 54.264 54.840 -0.071 0.000 1.214 133 L CB -0.848 41.166 42.059 -0.075 0.000 1.600 133 L HN -0.180 nan 8.230 nan 0.000 0.442 134 K N 1.034 121.378 120.400 -0.093 0.000 2.559 134 K HA 0.323 4.643 4.320 0.000 0.000 0.279 134 K C 1.319 177.837 176.600 -0.136 0.000 0.967 134 K CA 0.694 56.904 56.287 -0.128 0.000 1.000 134 K CB -0.070 32.387 32.500 -0.073 0.000 0.890 134 K HN 0.589 nan 8.250 nan 0.000 0.501 135 G N 0.864 109.511 108.800 -0.256 0.000 2.143 135 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 135 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 135 G C 0.125 175.010 174.900 -0.025 0.000 0.981 135 G CA 0.518 45.570 45.100 -0.081 0.000 0.665 135 G HN 0.826 nan 8.290 nan 0.000 0.528 136 T N -3.043 111.393 114.554 -0.197 0.000 2.907 136 T HA 0.772 5.122 4.350 0.000 0.000 0.290 136 T C -0.353 174.329 174.700 -0.031 0.000 1.066 136 T CA -0.411 61.664 62.100 -0.041 0.000 1.012 136 T CB 2.891 71.733 68.868 -0.043 0.000 1.184 136 T HN 0.802 nan 8.240 nan 0.000 0.522 137 V N 1.118 121.070 119.914 0.064 0.000 2.483 137 V HA 0.773 4.893 4.120 0.000 0.000 0.295 137 V C 0.418 176.542 176.094 0.049 0.000 1.035 137 V CA -0.414 61.948 62.300 0.104 0.000 0.896 137 V CB 1.492 33.368 31.823 0.089 0.000 0.986 137 V HN 1.241 nan 8.190 nan 0.000 0.447 138 T N 2.368 116.960 114.554 0.064 0.000 2.841 138 T HA 0.505 4.855 4.350 0.000 0.000 0.296 138 T C -0.436 174.299 174.700 0.057 0.000 1.166 138 T CA -0.259 61.863 62.100 0.038 0.000 1.007 138 T CB 2.056 70.933 68.868 0.014 0.000 1.253 138 T HN 0.680 nan 8.240 nan 0.000 0.511 139 T N 2.031 116.607 114.554 0.037 0.000 2.928 139 T HA 0.776 5.126 4.350 0.000 0.000 0.284 139 T C -0.470 174.248 174.700 0.030 0.000 1.008 139 T CA -0.463 61.660 62.100 0.038 0.000 1.057 139 T CB 1.170 70.052 68.868 0.024 0.000 1.018 139 T HN 0.890 nan 8.240 nan 0.000 0.493 140 A N 1.613 124.448 122.820 0.027 0.000 2.498 140 A HA 0.702 5.023 4.320 0.000 0.000 0.298 140 A C -0.820 176.769 177.584 0.009 0.000 1.075 140 A CA -0.745 51.304 52.037 0.021 0.000 0.714 140 A CB 1.446 20.462 19.000 0.026 0.000 1.299 140 A HN 0.642 nan 8.150 nan 0.000 0.407 141 E N 0.939 121.145 120.200 0.010 0.000 2.174 141 E HA 0.418 4.768 4.350 0.000 0.000 0.282 141 E C -1.024 175.577 176.600 0.001 0.000 0.992 141 E CA -0.335 56.067 56.400 0.002 0.000 0.803 141 E CB 1.704 31.409 29.700 0.008 0.000 1.090 141 E HN 0.375 nan 8.360 nan 0.000 0.396 142 V N 6.642 126.546 119.914 -0.017 0.000 2.405 142 V HA 0.162 4.282 4.120 0.000 0.000 0.264 142 V C 0.517 176.607 176.094 -0.008 0.000 1.048 142 V CA -0.045 62.242 62.300 -0.022 0.000 0.966 142 V CB 0.172 31.956 31.823 -0.066 0.000 1.015 142 V HN 0.495 nan 8.190 nan 0.000 0.477 143 I N 7.925 128.503 120.570 0.014 0.000 2.316 143 I HA 0.432 4.602 4.170 0.000 0.000 0.286 143 I C 0.442 176.570 176.117 0.018 0.000 1.107 143 I CA -0.513 60.798 61.300 0.018 0.000 1.219 143 I CB -0.093 37.926 38.000 0.033 0.000 1.455 143 I HN 0.848 nan 8.210 nan 0.000 0.498 144 R N 3.092 123.591 120.500 -0.003 0.000 1.082 144 R HA -0.112 4.228 4.340 0.000 0.000 0.424 144 R C -1.492 174.790 176.300 -0.029 0.000 1.359 144 R CA -0.032 56.057 56.100 -0.018 0.000 1.252 144 R CB -0.860 29.431 30.300 -0.015 0.000 3.555 144 R HN 0.397 nan 8.270 nan 0.000 0.502 145 V N 3.050 122.933 119.914 -0.050 0.000 2.630 145 V HA 0.655 4.776 4.120 0.000 0.000 0.305 145 V C 0.817 176.791 176.094 -0.201 0.000 1.046 145 V CA -0.913 61.355 62.300 -0.054 0.000 0.934 145 V CB 1.876 33.732 31.823 0.056 0.000 1.003 145 V HN 0.838 nan 8.190 nan 0.000 0.451 146 M N 3.866 123.194 119.600 -0.453 0.000 2.496 146 M HA 0.414 4.894 4.480 0.000 0.000 0.330 146 M C 1.131 177.054 176.300 -0.629 0.000 1.133 146 M CA 0.600 55.466 55.300 -0.724 0.000 0.964 146 M CB -0.153 31.545 32.600 -1.503 0.000 1.401 146 M HN 1.314 nan 8.290 nan 0.000 0.520 147 G N 1.395 109.994 108.800 -0.335 0.000 5.064 147 G HA2 -0.233 3.727 3.960 0.000 0.000 0.277 147 G HA3 -0.233 3.727 3.960 0.000 0.000 0.277 147 G C 0.813 175.570 174.900 -0.238 0.000 1.580 147 G CA 0.006 44.971 45.100 -0.225 0.000 1.109 147 G HN 0.367 nan 8.290 nan 0.000 0.695 148 E N 0.939 121.029 120.200 -0.183 0.000 2.482 148 E HA 0.202 4.552 4.350 0.000 0.000 0.196 148 E C 0.761 177.475 176.600 0.190 0.000 1.047 148 E CA 1.350 57.766 56.400 0.028 0.000 0.869 148 E CB 0.070 29.950 29.700 0.300 0.000 0.836 148 E HN 0.722 nan 8.360 nan 0.000 0.520 149 W N -1.362 119.900 121.300 -0.065 0.000 2.937 149 W HA 0.627 5.287 4.660 0.000 0.000 0.360 149 W C -1.905 174.770 176.519 0.260 0.000 1.215 149 W CA -1.051 56.334 57.345 0.067 0.000 1.183 149 W CB 0.516 30.006 29.460 0.051 0.000 1.458 149 W HN -0.198 nan 8.180 nan 0.000 0.574 150 A N 1.596 124.727 122.820 0.518 0.000 2.393 150 A HA 0.592 4.912 4.320 0.000 0.000 0.306 150 A C -1.461 176.329 177.584 0.343 0.000 1.050 150 A CA -0.623 51.594 52.037 0.300 0.000 0.724 150 A CB 1.145 20.306 19.000 0.269 0.000 1.248 150 A HN 0.533 nan 8.150 nan 0.000 0.424 151 D N 2.065 122.605 120.400 0.234 0.000 2.264 151 D HA 0.549 5.189 4.640 0.000 0.000 0.250 151 D C 0.016 176.395 176.300 0.131 0.000 1.113 151 D CA 0.493 54.634 54.000 0.235 0.000 0.871 151 D CB 1.419 42.339 40.800 0.201 0.000 1.167 151 D HN 0.643 nan 8.370 nan 0.000 0.447 152 I N -1.795 118.844 120.570 0.114 0.000 2.994 152 I HA 0.580 4.750 4.170 0.000 0.000 0.306 152 I C -0.945 175.207 176.117 0.058 0.000 1.195 152 I CA -1.189 60.151 61.300 0.067 0.000 1.001 152 I CB 2.950 40.981 38.000 0.052 0.000 1.244 152 I HN 0.046 nan 8.210 nan 0.000 0.437 153 R N 4.060 124.584 120.500 0.040 0.000 2.664 153 R HA 0.789 5.129 4.340 0.000 0.000 0.286 153 R C -1.735 174.584 176.300 0.031 0.000 0.967 153 R CA -0.727 55.395 56.100 0.037 0.000 0.933 153 R CB 1.898 32.217 30.300 0.031 0.000 1.146 153 R HN 0.814 nan 8.270 nan 0.000 0.468 154 I N 4.366 124.955 120.570 0.032 0.000 2.468 154 I HA 0.298 4.468 4.170 0.000 0.000 0.285 154 I C 0.744 176.880 176.117 0.031 0.000 1.039 154 I CA -0.197 61.120 61.300 0.029 0.000 1.074 154 I CB 1.809 39.826 38.000 0.028 0.000 1.228 154 I HN 1.054 nan 8.210 nan 0.000 0.436 155 G N 6.423 115.241 108.800 0.029 0.000 2.583 155 G HA2 -0.312 3.649 3.960 0.000 0.000 0.292 155 G HA3 -0.312 3.649 3.960 0.000 0.000 0.292 155 G C 0.609 175.529 174.900 0.034 0.000 1.203 155 G CA 0.551 45.672 45.100 0.034 0.000 0.987 155 G HN 0.728 nan 8.290 nan 0.000 0.554 156 K N 0.642 121.065 120.400 0.039 0.000 2.446 156 K HA 0.439 4.759 4.320 0.000 0.000 0.203 156 K C 0.189 176.808 176.600 0.031 0.000 1.027 156 K CA 0.078 56.384 56.287 0.032 0.000 1.166 156 K CB 0.321 32.839 32.500 0.030 0.000 0.869 156 K HN 0.357 nan 8.250 nan 0.000 0.504 157 L N 0.936 122.179 121.223 0.034 0.000 2.333 157 L HA 0.431 4.771 4.340 0.000 0.000 0.269 157 L C -0.123 176.769 176.870 0.035 0.000 1.010 157 L CA -0.489 54.370 54.840 0.033 0.000 0.818 157 L CB 1.941 44.020 42.059 0.034 0.000 1.306 157 L HN 0.044 nan 8.230 nan 0.000 0.430 158 E N -0.106 120.116 120.200 0.037 0.000 2.277 158 E HA 0.750 5.100 4.350 0.000 0.000 0.266 158 E C -1.217 175.412 176.600 0.049 0.000 0.901 158 E CA -0.614 55.815 56.400 0.048 0.000 0.782 158 E CB 2.518 32.250 29.700 0.054 0.000 1.228 158 E HN 0.553 nan 8.360 nan 0.000 0.424 159 T N 0.632 115.225 114.554 0.065 0.000 2.786 159 T HA 0.412 4.762 4.350 0.000 0.000 0.316 159 T C -1.647 173.114 174.700 0.102 0.000 1.503 159 T CA -0.785 61.351 62.100 0.061 0.000 1.019 159 T CB 1.027 69.921 68.868 0.045 0.000 1.415 159 T HN 0.244 nan 8.240 nan 0.000 0.496 160 R N 1.744 122.295 120.500 0.085 0.000 2.357 160 R HA 0.574 4.914 4.340 0.000 0.000 0.296 160 R C -0.523 175.883 176.300 0.177 0.000 1.052 160 R CA -0.473 55.720 56.100 0.156 0.000 0.988 160 R CB 0.677 30.943 30.300 -0.057 0.000 1.025 160 R HN 0.499 nan 8.270 nan 0.000 0.469 161 L N 5.827 127.229 121.223 0.298 0.000 2.297 161 L HA 0.460 4.800 4.340 0.000 0.000 0.277 161 L C -2.282 174.857 176.870 0.448 0.000 1.040 161 L CA -2.223 52.810 54.840 0.321 0.000 0.867 161 L CB 1.516 43.761 42.059 0.310 0.000 1.244 161 L HN 0.388 nan 8.230 nan 0.000 0.433 162 P HA -0.021 nan 4.420 nan 0.000 0.265 162 P C 0.167 177.385 177.300 -0.137 0.000 1.193 162 P CA 0.058 63.234 63.100 0.126 0.000 0.765 162 P CB 0.677 32.399 31.700 0.037 0.000 0.823 163 K N 4.174 124.236 120.400 -0.564 0.000 2.211 163 K HA -0.218 4.102 4.320 0.000 0.000 0.204 163 K C 1.671 177.862 176.600 -0.681 0.000 1.047 163 K CA 1.476 56.852 56.287 -1.519 0.000 0.935 163 K CB -0.109 31.634 32.500 -1.262 0.000 0.728 163 K HN 0.244 nan 8.250 nan 0.000 0.452 164 K N 0.305 120.523 120.400 -0.303 0.000 2.360 164 K HA -0.108 4.212 4.320 0.000 0.000 0.201 164 K C 0.608 177.179 176.600 -0.049 0.000 1.046 164 K CA 1.162 57.367 56.287 -0.137 0.000 0.945 164 K CB 0.274 32.728 32.500 -0.077 0.000 0.750 164 K HN 0.142 nan 8.250 nan 0.000 0.464 165 E N -0.394 119.808 120.200 0.002 0.000 2.501 165 E HA 0.017 4.367 4.350 0.000 0.000 0.201 165 E C -0.471 176.244 176.600 0.191 0.000 1.016 165 E CA -0.053 56.398 56.400 0.086 0.000 0.920 165 E CB 0.167 29.926 29.700 0.098 0.000 1.023 165 E HN 0.194 nan 8.360 nan 0.000 0.474 166 W N 0.860 122.135 121.300 -0.042 0.000 2.141 166 W HA 0.322 4.982 4.660 0.000 0.000 0.354 166 W C 0.984 177.459 176.519 -0.075 0.000 1.297 166 W CA -1.239 56.066 57.345 -0.065 0.000 1.380 166 W CB 0.030 29.471 29.460 -0.031 0.000 1.168 166 W HN -0.169 nan 8.180 nan 0.000 0.639 167 I N 4.082 124.745 120.570 0.156 0.000 2.533 167 I HA 0.015 4.185 4.170 0.000 0.000 0.284 167 I C -1.751 174.447 176.117 0.136 0.000 1.109 167 I CA -1.493 59.856 61.300 0.081 0.000 1.412 167 I CB 0.072 38.096 38.000 0.039 0.000 1.396 167 I HN -0.119 nan 8.210 nan 0.000 0.543 168 P HA -0.052 nan 4.420 nan 0.000 0.263 168 P C 0.881 178.237 177.300 0.092 0.000 1.175 168 P CA 0.912 64.063 63.100 0.086 0.000 0.761 168 P CB 0.528 32.259 31.700 0.052 0.000 0.794 169 G N 1.783 110.644 108.800 0.102 0.000 2.284 169 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 169 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 169 G C 0.340 175.306 174.900 0.110 0.000 0.997 169 G CA 0.572 45.727 45.100 0.092 0.000 0.621 169 G HN 0.705 nan 8.290 nan 0.000 0.534 170 E N 0.725 121.002 120.200 0.129 0.000 2.416 170 E HA 0.565 4.915 4.350 0.000 0.000 0.254 170 E C -0.191 176.479 176.600 0.116 0.000 1.241 170 E CA -0.170 56.282 56.400 0.087 0.000 0.969 170 E CB 0.612 30.334 29.700 0.037 0.000 0.999 170 E HN 0.441 nan 8.360 nan 0.000 0.481 171 E N 0.445 120.655 120.200 0.016 0.000 2.256 171 E HA 0.348 4.698 4.350 0.000 0.000 0.268 171 E C -0.771 175.728 176.600 -0.169 0.000 0.877 171 E CA -0.784 55.614 56.400 -0.004 0.000 0.757 171 E CB 1.556 31.269 29.700 0.021 0.000 1.183 171 E HN 0.368 nan 8.360 nan 0.000 0.418 172 I N 2.588 122.961 120.570 -0.328 0.000 2.693 172 I HA 0.457 4.627 4.170 0.000 0.000 0.303 172 I C -0.172 175.814 176.117 -0.218 0.000 1.025 172 I CA -0.820 60.230 61.300 -0.416 0.000 1.086 172 I CB 1.665 39.139 38.000 -0.878 0.000 1.268 172 I HN 0.532 nan 8.210 nan 0.000 0.440 173 K N 2.454 122.758 120.400 -0.160 0.000 2.551 173 K HA 0.760 5.080 4.320 0.000 0.000 0.269 173 K C -0.962 175.594 176.600 -0.074 0.000 0.949 173 K CA -0.893 55.342 56.287 -0.087 0.000 0.849 173 K CB 2.055 34.520 32.500 -0.057 0.000 1.411 173 K HN 0.525 nan 8.250 nan 0.000 0.432 174 A N 0.700 123.490 122.820 -0.049 0.000 2.587 174 A HA 0.370 4.690 4.320 0.000 0.000 0.233 174 A C 1.375 178.939 177.584 -0.033 0.000 1.049 174 A CA 1.612 53.628 52.037 -0.035 0.000 0.754 174 A CB -1.045 17.942 19.000 -0.023 0.000 0.977 174 A HN 1.448 nan 8.150 nan 0.000 0.509 175 G N 1.698 110.481 108.800 -0.027 0.000 2.358 175 G HA2 -0.228 3.732 3.960 0.000 0.000 0.224 175 G HA3 -0.228 3.732 3.960 0.000 0.000 0.224 175 G C 0.128 175.010 174.900 -0.030 0.000 1.073 175 G CA 0.414 45.500 45.100 -0.023 0.000 0.635 175 G HN 0.917 nan 8.290 nan 0.000 0.509 176 D N 1.104 121.477 120.400 -0.046 0.000 2.478 176 D HA 0.413 5.053 4.640 0.000 0.000 0.234 176 D C 0.801 177.074 176.300 -0.046 0.000 1.154 176 D CA 0.504 54.472 54.000 -0.054 0.000 0.874 176 D CB 0.503 41.250 40.800 -0.088 0.000 1.198 176 D HN 0.437 nan 8.370 nan 0.000 0.455 177 L N 1.770 122.973 121.223 -0.034 0.000 2.296 177 L HA 0.496 4.836 4.340 0.000 0.000 0.286 177 L C -0.125 176.732 176.870 -0.022 0.000 1.023 177 L CA -0.931 53.897 54.840 -0.021 0.000 0.812 177 L CB 1.390 43.444 42.059 -0.008 0.000 1.223 177 L HN 0.145 nan 8.230 nan 0.000 0.421 178 V N 0.067 119.970 119.914 -0.019 0.000 2.914 178 V HA 0.641 4.761 4.120 0.000 0.000 0.314 178 V C -0.524 175.599 176.094 0.049 0.000 1.084 178 V CA -1.096 61.200 62.300 -0.007 0.000 0.963 178 V CB 2.011 33.788 31.823 -0.077 0.000 1.025 178 V HN 0.518 nan 8.190 nan 0.000 0.432 179 K N 1.899 122.375 120.400 0.127 0.000 2.174 179 K HA 0.799 5.119 4.320 0.000 0.000 0.275 179 K C -0.584 176.206 176.600 0.317 0.000 1.015 179 K CA -0.151 56.276 56.287 0.233 0.000 0.933 179 K CB 1.531 34.211 32.500 0.300 0.000 1.025 179 K HN 1.184 nan 8.250 nan 0.000 0.463 180 V N 0.110 120.212 119.914 0.313 0.000 2.971 180 V HA 0.504 4.624 4.120 0.000 0.000 0.309 180 V C -1.453 174.855 176.094 0.356 0.000 1.130 180 V CA -1.205 61.245 62.300 0.250 0.000 0.964 180 V CB 1.369 33.249 31.823 0.095 0.000 1.029 180 V HN 0.687 nan 8.190 nan 0.000 0.427 181 Y N 4.369 124.838 120.300 0.281 0.000 2.323 181 Y HA 0.729 5.279 4.550 0.000 0.000 0.331 181 Y C -0.175 175.799 175.900 0.123 0.000 1.092 181 Y CA -1.307 56.939 58.100 0.243 0.000 1.150 181 Y CB 1.434 40.082 38.460 0.313 0.000 1.200 181 Y HN 0.633 nan 8.280 nan 0.000 0.472 182 I N 8.654 128.833 120.570 -0.652 0.000 2.291 182 I HA 0.094 4.264 4.170 0.000 0.000 0.292 182 I C 0.841 176.587 176.117 -0.618 0.000 1.064 182 I CA 0.036 61.066 61.300 -0.451 0.000 1.269 182 I CB 0.455 38.288 38.000 -0.278 0.000 1.418 182 I HN 0.855 nan 8.210 nan 0.000 0.485 183 I N 3.451 123.886 120.570 -0.226 0.000 2.406 183 I HA -0.042 4.128 4.170 0.000 0.000 0.249 183 I C 0.642 176.738 176.117 -0.034 0.000 1.122 183 I CA 1.180 62.468 61.300 -0.020 0.000 1.431 183 I CB 0.132 38.203 38.000 0.119 0.000 1.087 183 I HN 0.569 nan 8.210 nan 0.000 0.424 184 D N -1.526 118.847 120.400 -0.045 0.000 2.725 184 D HA 0.344 4.984 4.640 0.000 0.000 0.292 184 D C -1.587 174.699 176.300 -0.024 0.000 1.288 184 D CA -0.215 53.769 54.000 -0.027 0.000 0.784 184 D CB 2.224 43.026 40.800 0.002 0.000 1.308 184 D HN -0.307 nan 8.370 nan 0.000 0.429 185 V N 1.230 121.136 119.914 -0.013 0.000 2.569 185 V HA 0.549 4.670 4.120 0.000 0.000 0.301 185 V C -0.261 175.839 176.094 0.009 0.000 1.044 185 V CA -0.830 61.468 62.300 -0.003 0.000 0.874 185 V CB 1.512 33.333 31.823 -0.003 0.000 1.002 185 V HN 0.489 nan 8.190 nan 0.000 0.424 186 V N 1.937 121.859 119.914 0.014 0.000 2.604 186 V HA 0.745 4.865 4.120 0.000 0.000 0.305 186 V C -0.442 175.668 176.094 0.026 0.000 1.043 186 V CA -1.164 61.150 62.300 0.023 0.000 0.888 186 V CB 1.823 33.656 31.823 0.017 0.000 0.995 186 V HN 0.725 nan 8.190 nan 0.000 0.429 187 K N 4.007 124.431 120.400 0.041 0.000 2.262 187 K HA 0.455 4.775 4.320 0.000 0.000 0.288 187 K C 0.411 177.026 176.600 0.025 0.000 1.090 187 K CA 0.456 56.767 56.287 0.039 0.000 0.918 187 K CB -0.044 32.495 32.500 0.066 0.000 1.139 187 K HN 1.174 nan 8.250 nan 0.000 0.462 188 T N -0.404 114.158 114.554 0.013 0.000 2.884 188 T HA 0.179 4.529 4.350 0.000 0.000 0.277 188 T C 0.843 175.545 174.700 0.003 0.000 0.976 188 T CA -0.438 61.665 62.100 0.005 0.000 0.956 188 T CB 1.007 69.874 68.868 -0.002 0.000 1.113 188 T HN 0.500 nan 8.240 nan 0.000 0.554 189 T N -1.793 112.760 114.554 -0.002 0.000 3.434 189 T HA 0.244 4.594 4.350 0.000 0.000 0.249 189 T C 0.616 175.314 174.700 -0.003 0.000 1.050 189 T CA -0.162 61.936 62.100 -0.003 0.000 0.952 189 T CB -0.567 68.298 68.868 -0.006 0.000 1.046 189 T HN 0.810 nan 8.240 nan 0.000 0.590 190 K N 0.106 120.504 120.400 -0.002 0.000 2.637 190 K HA 0.395 4.715 4.320 0.000 0.000 0.184 190 K C 0.322 176.923 176.600 0.001 0.000 1.200 190 K CA 0.122 56.408 56.287 -0.001 0.000 1.122 190 K CB 0.317 32.815 32.500 -0.004 0.000 0.926 190 K HN 0.510 nan 8.250 nan 0.000 0.535 191 G N 2.108 110.909 108.800 0.002 0.000 2.619 191 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 191 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 191 G C -3.185 171.719 174.900 0.008 0.000 1.256 191 G CA -0.866 44.236 45.100 0.004 0.000 0.826 191 G HN -0.017 nan 8.290 nan 0.000 0.619 192 P HA 0.322 nan 4.420 nan 0.000 0.271 192 P C -0.871 176.437 177.300 0.013 0.000 1.216 192 P CA 0.191 63.300 63.100 0.015 0.000 0.771 192 P CB 1.173 32.883 31.700 0.017 0.000 0.864 193 K N 3.493 123.900 120.400 0.011 0.000 2.324 193 K HA 0.501 4.821 4.320 0.000 0.000 0.253 193 K C -0.047 176.557 176.600 0.008 0.000 0.932 193 K CA -0.931 55.360 56.287 0.008 0.000 0.799 193 K CB 2.078 34.578 32.500 -0.001 0.000 1.154 193 K HN 0.486 nan 8.250 nan 0.000 0.425 194 I N 3.706 124.282 120.570 0.010 0.000 2.304 194 I HA 0.125 4.295 4.170 0.000 0.000 0.291 194 I C -0.248 175.873 176.117 0.006 0.000 1.018 194 I CA -0.994 60.308 61.300 0.004 0.000 1.260 194 I CB 0.600 38.603 38.000 0.005 0.000 1.390 194 I HN 0.120 nan 8.210 nan 0.000 0.475 195 L N 8.299 129.523 121.223 0.001 0.000 2.319 195 L HA 0.382 4.722 4.340 0.000 0.000 0.280 195 L C 0.177 177.059 176.870 0.020 0.000 1.099 195 L CA -0.017 54.832 54.840 0.014 0.000 0.828 195 L CB 1.022 43.090 42.059 0.016 0.000 1.150 195 L HN 0.405 nan 8.230 nan 0.000 0.442 196 V N 0.431 120.373 119.914 0.047 0.000 3.074 196 V HA 1.007 5.127 4.120 0.000 0.000 0.314 196 V C -0.343 175.812 176.094 0.101 0.000 1.117 196 V CA -0.624 61.717 62.300 0.068 0.000 1.014 196 V CB 2.004 33.864 31.823 0.062 0.000 1.057 196 V HN 0.719 nan 8.190 nan 0.000 0.438 197 S N 0.713 116.485 115.700 0.120 0.000 2.567 197 S HA 0.627 5.097 4.470 0.000 0.000 0.270 197 S C -0.312 174.237 174.600 -0.084 0.000 1.152 197 S CA -0.658 57.587 58.200 0.074 0.000 0.835 197 S CB 2.248 65.519 63.200 0.119 0.000 1.115 197 S HN 0.885 nan 8.310 nan 0.000 0.459 198 R N 0.648 120.979 120.500 -0.283 0.000 2.509 198 R HA 0.245 4.585 4.340 0.000 0.000 0.297 198 R C 1.711 177.677 176.300 -0.557 0.000 0.951 198 R CA 0.018 55.564 56.100 -0.923 0.000 1.103 198 R CB 0.378 30.245 30.300 -0.721 0.000 1.283 198 R HN 0.679 nan 8.270 nan 0.000 0.534 199 R N 0.157 120.551 120.500 -0.175 0.000 2.307 199 R HA 0.123 4.463 4.340 0.000 0.000 0.200 199 R C 0.675 176.981 176.300 0.010 0.000 0.893 199 R CA 0.029 56.102 56.100 -0.045 0.000 1.042 199 R CB 0.144 30.444 30.300 -0.000 0.000 1.059 199 R HN -0.021 nan 8.270 nan 0.000 0.530 200 V N -0.869 119.051 119.914 0.010 0.000 3.051 200 V HA 0.268 4.388 4.120 0.000 0.000 0.306 200 V C -1.775 174.311 176.094 -0.013 0.000 1.083 200 V CA -1.659 60.637 62.300 -0.007 0.000 1.104 200 V CB 1.134 32.936 31.823 -0.034 0.000 1.027 200 V HN -0.059 nan 8.190 nan 0.000 0.483 201 P HA -0.148 nan 4.420 nan 0.000 0.215 201 P C 1.381 178.619 177.300 -0.103 0.000 1.153 201 P CA 1.650 64.729 63.100 -0.035 0.000 0.853 201 P CB -0.023 31.658 31.700 -0.033 0.000 0.788 202 E N -0.818 119.225 120.200 -0.261 0.000 2.333 202 E HA -0.202 4.148 4.350 0.000 0.000 0.198 202 E C 1.846 178.198 176.600 -0.413 0.000 1.007 202 E CA 0.782 56.921 56.400 -0.435 0.000 0.845 202 E CB -1.435 27.814 29.700 -0.752 0.000 0.766 202 E HN 0.306 nan 8.360 nan 0.000 0.507 203 F N 2.164 121.869 119.950 -0.408 0.000 2.134 203 F HA -0.166 4.361 4.527 0.000 0.000 0.299 203 F C 2.128 177.899 175.800 -0.048 0.000 1.097 203 F CA 0.999 58.925 58.000 -0.123 0.000 1.264 203 F CB -0.202 38.782 39.000 -0.026 0.000 1.001 203 F HN -0.160 nan 8.300 nan 0.000 0.479 204 V N 0.889 120.750 119.914 -0.087 0.000 2.358 204 V HA -0.301 3.819 4.120 0.000 0.000 0.246 204 V C 2.470 178.466 176.094 -0.165 0.000 1.047 204 V CA 2.056 64.262 62.300 -0.156 0.000 1.035 204 V CB -0.593 31.215 31.823 -0.026 0.000 0.658 204 V HN 0.369 nan 8.190 nan 0.000 0.452 205 I N 0.638 121.135 120.570 -0.122 0.000 2.226 205 I HA -0.158 4.012 4.170 0.000 0.000 0.245 205 I C 2.583 178.647 176.117 -0.089 0.000 1.100 205 I CA 1.656 62.902 61.300 -0.090 0.000 1.374 205 I CB -0.944 37.014 38.000 -0.070 0.000 1.057 205 I HN 0.409 nan 8.210 nan 0.000 0.413 206 G N 1.161 109.906 108.800 -0.093 0.000 2.418 206 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 206 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 206 G C 1.718 176.533 174.900 -0.141 0.000 1.158 206 G CA 0.410 45.481 45.100 -0.048 0.000 0.771 206 G HN 0.256 nan 8.290 nan 0.000 0.545 207 L N -0.316 120.733 121.223 -0.290 0.000 2.083 207 L HA -0.048 4.293 4.340 0.000 0.000 0.209 207 L C 3.078 179.860 176.870 -0.147 0.000 1.083 207 L CA 0.931 55.608 54.840 -0.270 0.000 0.752 207 L CB -0.346 41.480 42.059 -0.389 0.000 0.899 207 L HN 0.257 nan 8.230 nan 0.000 0.433 208 M N -0.484 119.042 119.600 -0.123 0.000 2.117 208 M HA -0.221 4.259 4.480 0.000 0.000 0.262 208 M C 2.277 178.542 176.300 -0.057 0.000 1.065 208 M CA 1.786 57.041 55.300 -0.076 0.000 1.114 208 M CB -0.283 32.280 32.600 -0.062 0.000 1.361 208 M HN 0.098 nan 8.290 nan 0.000 0.408 209 K N 0.337 120.705 120.400 -0.054 0.000 2.103 209 K HA -0.125 4.195 4.320 0.000 0.000 0.207 209 K C 1.863 178.441 176.600 -0.036 0.000 1.048 209 K CA 1.139 57.404 56.287 -0.037 0.000 0.930 209 K CB -0.264 32.221 32.500 -0.024 0.000 0.716 209 K HN 0.357 nan 8.250 nan 0.000 0.444 210 L N 0.345 121.540 121.223 -0.048 0.000 2.072 210 L HA -0.145 4.195 4.340 0.000 0.000 0.205 210 L C 1.944 178.792 176.870 -0.037 0.000 1.079 210 L CA 1.103 55.918 54.840 -0.042 0.000 0.752 210 L CB -0.038 41.991 42.059 -0.051 0.000 0.906 210 L HN 0.087 nan 8.230 nan 0.000 0.436 211 E N -0.548 119.627 120.200 -0.043 0.000 2.472 211 E HA 0.214 4.564 4.350 0.000 0.000 0.196 211 E C -0.081 176.503 176.600 -0.027 0.000 1.033 211 E CA 0.188 56.568 56.400 -0.034 0.000 0.886 211 E CB 0.459 30.136 29.700 -0.038 0.000 0.944 211 E HN 0.295 nan 8.360 nan 0.000 0.492 212 I N 0.601 121.154 120.570 -0.028 0.000 2.495 212 I HA 0.210 4.380 4.170 0.000 0.000 0.277 212 I C -1.982 174.122 176.117 -0.020 0.000 1.045 212 I CA -2.070 59.217 61.300 -0.022 0.000 1.135 212 I CB 2.027 40.013 38.000 -0.023 0.000 1.241 212 I HN -0.168 nan 8.210 nan 0.000 0.469 213 P HA -0.208 nan 4.420 nan 0.000 0.216 213 P C 1.083 178.374 177.300 -0.015 0.000 1.157 213 P CA 1.497 64.587 63.100 -0.016 0.000 0.880 213 P CB 0.325 32.017 31.700 -0.013 0.000 0.791 214 E N -1.055 119.137 120.200 -0.013 0.000 2.209 214 E HA -0.115 4.235 4.350 0.000 0.000 0.196 214 E C 1.931 178.522 176.600 -0.016 0.000 0.993 214 E CA 0.800 57.192 56.400 -0.013 0.000 0.819 214 E CB -1.060 28.635 29.700 -0.009 0.000 0.745 214 E HN 0.084 nan 8.360 nan 0.000 0.477 215 V N 0.444 120.347 119.914 -0.018 0.000 2.407 215 V HA -0.175 3.945 4.120 0.000 0.000 0.245 215 V C 2.208 178.288 176.094 -0.022 0.000 1.041 215 V CA 1.647 63.934 62.300 -0.022 0.000 1.040 215 V CB -0.296 31.512 31.823 -0.025 0.000 0.671 215 V HN 0.171 nan 8.190 nan 0.000 0.455 216 E N 0.771 120.959 120.200 -0.021 0.000 2.106 216 E HA -0.184 4.166 4.350 0.000 0.000 0.192 216 E C 2.019 178.608 176.600 -0.018 0.000 0.984 216 E CA 1.197 57.585 56.400 -0.019 0.000 0.806 216 E CB -0.333 29.356 29.700 -0.019 0.000 0.750 216 E HN 0.482 nan 8.360 nan 0.000 0.458 217 N N -0.838 117.852 118.700 -0.017 0.000 2.120 217 N HA -0.080 4.660 4.740 0.000 0.000 0.188 217 N C 1.255 176.755 175.510 -0.017 0.000 1.024 217 N CA 1.760 54.801 53.050 -0.016 0.000 0.852 217 N CB 0.035 38.514 38.487 -0.014 0.000 1.003 217 N HN 0.360 nan 8.380 nan 0.000 0.424 218 G N -0.264 108.524 108.800 -0.020 0.000 2.238 218 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 218 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 218 G C 1.060 175.947 174.900 -0.021 0.000 0.996 218 G CA 0.279 45.365 45.100 -0.023 0.000 0.632 218 G HN 0.305 nan 8.290 nan 0.000 0.503 219 I N 0.455 121.015 120.570 -0.016 0.000 2.248 219 I HA -0.078 4.092 4.170 0.000 0.000 0.248 219 I C 0.890 177.000 176.117 -0.011 0.000 1.107 219 I CA 1.377 62.670 61.300 -0.011 0.000 1.373 219 I CB -0.261 37.734 38.000 -0.008 0.000 1.055 219 I HN 0.096 nan 8.210 nan 0.000 0.418 220 V N 1.524 121.430 119.914 -0.014 0.000 2.409 220 V HA 0.248 4.368 4.120 0.000 0.000 0.291 220 V C -0.126 175.953 176.094 -0.025 0.000 1.020 220 V CA -0.670 61.623 62.300 -0.012 0.000 0.848 220 V CB 1.784 33.603 31.823 -0.007 0.000 0.990 220 V HN 0.169 nan 8.190 nan 0.000 0.430 221 E N 4.410 124.589 120.200 -0.036 0.000 2.179 221 E HA 0.512 4.862 4.350 0.000 0.000 0.275 221 E C -0.975 175.580 176.600 -0.075 0.000 0.945 221 E CA -0.767 55.595 56.400 -0.064 0.000 0.792 221 E CB 1.555 31.199 29.700 -0.094 0.000 1.125 221 E HN 0.644 nan 8.360 nan 0.000 0.397 222 I N 5.395 125.919 120.570 -0.077 0.000 2.294 222 I HA 0.100 4.270 4.170 0.000 0.000 0.295 222 I C -0.056 175.980 176.117 -0.134 0.000 1.098 222 I CA -0.270 60.986 61.300 -0.074 0.000 1.277 222 I CB 0.293 38.263 38.000 -0.051 0.000 1.434 222 I HN 0.198 nan 8.210 nan 0.000 0.498 223 K N 6.926 127.207 120.400 -0.197 0.000 2.290 223 K HA 0.674 4.994 4.320 0.000 0.000 0.250 223 K C -0.251 176.262 176.600 -0.145 0.000 1.092 223 K CA -0.277 55.776 56.287 -0.391 0.000 1.006 223 K CB 0.998 32.850 32.500 -1.080 0.000 1.549 223 K HN 0.769 nan 8.250 nan 0.000 0.436 224 A N 2.156 124.947 122.820 -0.049 0.000 2.435 224 A HA -0.054 4.267 4.320 0.000 0.000 0.686 224 A C -0.991 176.627 177.584 0.056 0.000 0.138 224 A CA -0.652 51.416 52.037 0.053 0.000 0.024 224 A CB -1.022 18.087 19.000 0.181 0.000 3.974 224 A HN 0.740 nan 8.150 nan 0.000 0.548 225 I N 0.526 121.126 120.570 0.049 0.000 2.842 225 I HA 0.760 4.930 4.170 0.000 0.000 0.297 225 I C -0.275 175.866 176.117 0.040 0.000 1.380 225 I CA 0.109 61.431 61.300 0.037 0.000 1.018 225 I CB 1.983 39.990 38.000 0.011 0.000 1.311 225 I HN 2.180 nan 8.210 nan 0.000 0.439 226 A N 6.711 129.555 122.820 0.040 0.000 2.375 226 A HA 0.812 5.132 4.320 0.000 0.000 0.295 226 A C -1.204 176.400 177.584 0.035 0.000 1.066 226 A CA -0.579 51.482 52.037 0.040 0.000 0.722 226 A CB 1.469 20.498 19.000 0.048 0.000 1.206 226 A HN 0.737 nan 8.150 nan 0.000 0.435 227 R N 1.978 122.497 120.500 0.031 0.000 2.575 227 R HA 0.532 4.872 4.340 0.000 0.000 0.293 227 R C -1.339 174.981 176.300 0.034 0.000 0.983 227 R CA -0.260 55.861 56.100 0.034 0.000 0.887 227 R CB 1.468 31.791 30.300 0.037 0.000 1.184 227 R HN 0.742 nan 8.270 nan 0.000 0.445 228 E N 5.433 125.654 120.200 0.036 0.000 2.256 228 E HA 0.250 4.600 4.350 0.000 0.000 0.243 228 E C -2.427 174.196 176.600 0.038 0.000 0.925 228 E CA -2.154 54.266 56.400 0.033 0.000 0.748 228 E CB 1.770 31.488 29.700 0.029 0.000 1.206 228 E HN 0.424 nan 8.360 nan 0.000 0.428 229 P HA -0.150 nan 4.420 nan 0.000 0.259 229 P C 0.896 178.224 177.300 0.047 0.000 1.155 229 P CA 1.227 64.355 63.100 0.047 0.000 0.759 229 P CB 0.408 32.132 31.700 0.039 0.000 0.753 230 G N 1.214 110.047 108.800 0.055 0.000 2.245 230 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 230 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 230 G C 0.746 175.672 174.900 0.044 0.000 0.985 230 G CA 0.381 45.512 45.100 0.052 0.000 0.625 230 G HN 0.438 nan 8.290 nan 0.000 0.536 231 V N -0.045 119.894 119.914 0.040 0.000 2.868 231 V HA 0.598 4.718 4.120 0.000 0.000 0.227 231 V C 0.958 177.073 176.094 0.034 0.000 1.136 231 V CA 1.773 64.093 62.300 0.034 0.000 1.206 231 V CB 0.608 32.449 31.823 0.030 0.000 0.997 231 V HN 0.726 nan 8.190 nan 0.000 0.505 232 R N -1.063 119.458 120.500 0.035 0.000 2.690 232 R HA 0.478 4.819 4.340 0.000 0.000 0.269 232 R C -1.913 174.409 176.300 0.036 0.000 1.037 232 R CA -0.283 55.838 56.100 0.034 0.000 0.877 232 R CB 2.007 32.324 30.300 0.028 0.000 1.255 232 R HN 0.304 nan 8.270 nan 0.000 0.467 233 T N 2.425 117.001 114.554 0.035 0.000 2.886 233 T HA 0.446 4.796 4.350 0.000 0.000 0.292 233 T C -1.305 173.413 174.700 0.030 0.000 1.012 233 T CA -0.770 61.350 62.100 0.035 0.000 0.982 233 T CB 1.488 70.379 68.868 0.037 0.000 1.018 233 T HN 0.391 nan 8.240 nan 0.000 0.451 234 K N 1.686 122.106 120.400 0.033 0.000 2.221 234 K HA 0.774 5.094 4.320 0.000 0.000 0.258 234 K C -1.240 175.385 176.600 0.040 0.000 0.944 234 K CA -0.877 55.431 56.287 0.035 0.000 0.823 234 K CB 2.537 35.059 32.500 0.038 0.000 1.113 234 K HN 0.301 nan 8.250 nan 0.000 0.431 235 V N 1.653 121.592 119.914 0.041 0.000 2.709 235 V HA 0.700 4.820 4.120 0.000 0.000 0.308 235 V C -1.468 174.668 176.094 0.070 0.000 1.062 235 V CA -0.513 61.815 62.300 0.047 0.000 0.901 235 V CB 1.747 33.584 31.823 0.023 0.000 1.003 235 V HN 0.905 nan 8.190 nan 0.000 0.425 236 A N 6.146 129.032 122.820 0.110 0.000 2.304 236 A HA 0.886 5.206 4.320 0.000 0.000 0.323 236 A C -0.578 177.096 177.584 0.151 0.000 1.195 236 A CA -0.215 51.932 52.037 0.183 0.000 0.826 236 A CB 1.435 20.653 19.000 0.363 0.000 1.184 236 A HN 1.788 nan 8.150 nan 0.000 0.496 237 V N -0.985 119.018 119.914 0.147 0.000 2.914 237 V HA 1.002 5.122 4.120 0.000 0.000 0.314 237 V C -0.062 176.114 176.094 0.137 0.000 1.084 237 V CA -0.458 61.896 62.300 0.090 0.000 0.963 237 V CB 1.296 33.145 31.823 0.045 0.000 1.025 237 V HN 1.788 nan 8.190 nan 0.000 0.432 238 A N 1.608 124.473 122.820 0.075 0.000 2.475 238 A HA 0.877 5.197 4.320 0.000 0.000 0.301 238 A C -0.415 177.193 177.584 0.040 0.000 1.059 238 A CA -0.316 51.778 52.037 0.096 0.000 0.710 238 A CB 1.950 21.009 19.000 0.099 0.000 1.288 238 A HN 1.472 nan 8.150 nan 0.000 0.408 239 S N 0.285 116.013 115.700 0.047 0.000 2.462 239 S HA 0.304 4.774 4.470 0.000 0.000 0.294 239 S C 0.638 175.251 174.600 0.022 0.000 1.144 239 S CA -0.566 57.649 58.200 0.025 0.000 1.088 239 S CB 0.439 63.654 63.200 0.025 0.000 1.009 239 S HN 0.722 nan 8.310 nan 0.000 0.484 240 N N 2.475 121.179 118.700 0.007 0.000 2.207 240 N HA -0.024 4.716 4.740 0.000 0.000 0.182 240 N C -0.193 175.322 175.510 0.009 0.000 1.020 240 N CA 0.405 53.458 53.050 0.005 0.000 0.858 240 N CB 0.063 38.546 38.487 -0.007 0.000 0.991 240 N HN 0.590 nan 8.380 nan 0.000 0.427 241 D N 1.648 122.052 120.400 0.007 0.000 2.374 241 D HA 0.062 4.702 4.640 0.000 0.000 0.240 241 D C -1.657 174.649 176.300 0.010 0.000 1.229 241 D CA -2.364 51.640 54.000 0.007 0.000 0.895 241 D CB 0.979 41.781 40.800 0.003 0.000 1.046 241 D HN 0.147 nan 8.370 nan 0.000 0.498 242 P HA -0.152 nan 4.420 nan 0.000 0.225 242 P C 0.136 177.442 177.300 0.011 0.000 1.141 242 P CA 0.794 63.902 63.100 0.014 0.000 0.774 242 P CB 0.389 32.097 31.700 0.014 0.000 0.760 243 N N -1.280 117.424 118.700 0.008 0.000 2.254 243 N HA 0.062 4.803 4.740 0.000 0.000 0.190 243 N C -0.128 175.385 175.510 0.006 0.000 1.107 243 N CA 0.132 53.185 53.050 0.006 0.000 0.869 243 N CB 0.413 38.903 38.487 0.004 0.000 0.983 243 N HN -0.020 nan 8.380 nan 0.000 0.487 244 V N 1.269 121.188 119.914 0.007 0.000 2.370 244 V HA 0.144 4.264 4.120 0.000 0.000 0.283 244 V C -0.556 175.544 176.094 0.010 0.000 1.023 244 V CA -1.013 61.291 62.300 0.006 0.000 0.857 244 V CB 1.427 33.253 31.823 0.005 0.000 0.985 244 V HN 0.092 nan 8.190 nan 0.000 0.443 245 D N 8.176 128.581 120.400 0.008 0.000 2.336 245 D HA 0.220 4.861 4.640 0.000 0.000 0.249 245 D C -0.963 175.344 176.300 0.012 0.000 1.213 245 D CA -1.788 52.218 54.000 0.011 0.000 0.870 245 D CB 1.697 42.502 40.800 0.008 0.000 1.076 245 D HN 0.246 nan 8.370 nan 0.000 0.483 246 P HA -0.174 nan 4.420 nan 0.000 0.216 246 P C 1.607 178.917 177.300 0.017 0.000 1.153 246 P CA 0.581 63.693 63.100 0.020 0.000 0.848 246 P CB 0.339 32.059 31.700 0.033 0.000 0.787 247 I N 0.601 121.182 120.570 0.018 0.000 2.179 247 I HA -0.131 4.039 4.170 0.000 0.000 0.242 247 I C 2.764 178.886 176.117 0.008 0.000 1.088 247 I CA 1.917 63.225 61.300 0.014 0.000 1.357 247 I CB -2.336 35.672 38.000 0.013 0.000 1.051 247 I HN 0.028 nan 8.210 nan 0.000 0.409 248 G N 0.521 109.325 108.800 0.006 0.000 2.450 248 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 248 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 248 G C 1.799 176.700 174.900 0.001 0.000 1.130 248 G CA 1.020 46.121 45.100 0.003 0.000 0.760 248 G HN 0.514 nan 8.290 nan 0.000 0.557 249 A N -0.436 122.385 122.820 0.002 0.000 1.970 249 A HA 0.070 4.390 4.320 0.000 0.000 0.216 249 A C 2.517 180.099 177.584 -0.004 0.000 1.170 249 A CA 1.503 53.538 52.037 -0.002 0.000 0.645 249 A CB -0.682 18.317 19.000 -0.002 0.000 0.816 249 A HN 0.403 nan 8.150 nan 0.000 0.447 250 C N -0.331 118.968 119.300 -0.002 0.000 2.446 250 C HA -0.034 4.426 4.460 0.000 0.000 0.277 250 C C 2.485 177.472 174.990 -0.006 0.000 1.275 250 C CA 0.646 59.661 59.018 -0.005 0.000 1.727 250 C CB -0.937 26.802 27.740 -0.001 0.000 2.010 250 C HN 0.569 nan 8.230 nan 0.000 0.486 251 I N 0.588 121.156 120.570 -0.002 0.000 2.315 251 I HA 0.115 4.286 4.170 0.000 0.000 0.248 251 I C 1.572 177.687 176.117 -0.004 0.000 1.117 251 I CA 1.943 63.241 61.300 -0.002 0.000 1.404 251 I CB -2.146 35.853 38.000 -0.000 0.000 1.071 251 I HN 0.525 nan 8.210 nan 0.000 0.419 252 G N 0.975 109.773 108.800 -0.004 0.000 2.733 252 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 252 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 252 G C 0.720 175.618 174.900 -0.004 0.000 1.373 252 G CA 0.214 45.311 45.100 -0.005 0.000 0.838 252 G HN 0.394 nan 8.290 nan 0.000 0.588 253 E N -0.091 120.107 120.200 -0.004 0.000 2.340 253 E HA -0.274 4.076 4.350 0.000 0.000 0.246 253 E C 1.765 178.363 176.600 -0.002 0.000 1.077 253 E CA 2.815 59.213 56.400 -0.003 0.000 1.060 253 E CB -0.571 29.127 29.700 -0.003 0.000 0.935 253 E HN 1.683 nan 8.360 nan 0.000 0.495 254 G N -1.932 106.866 108.800 -0.003 0.000 4.951 254 G HA2 0.448 4.408 3.960 0.000 0.000 0.282 254 G HA3 0.448 4.408 3.960 0.000 0.000 0.282 254 G C 0.431 175.329 174.900 -0.002 0.000 1.301 254 G CA 0.253 45.352 45.100 -0.002 0.000 0.975 254 G HN 0.696 nan 8.290 nan 0.000 0.589 255 G N 0.473 109.272 108.800 -0.002 0.000 2.162 255 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 255 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 255 G C 0.953 175.852 174.900 -0.003 0.000 0.976 255 G CA 0.817 45.916 45.100 -0.002 0.000 0.655 255 G HN 1.708 nan 8.290 nan 0.000 0.533 256 S N -1.095 114.603 115.700 -0.004 0.000 2.634 256 S HA 0.735 5.205 4.470 0.000 0.000 0.261 256 S C 1.340 175.936 174.600 -0.007 0.000 1.271 256 S CA 0.870 59.067 58.200 -0.005 0.000 0.985 256 S CB 1.542 64.739 63.200 -0.005 0.000 0.968 256 S HN 1.073 nan 8.310 nan 0.000 0.568 257 R N -0.930 119.564 120.500 -0.009 0.000 1.190 257 R HA -0.215 4.125 4.340 0.000 0.000 0.019 257 R C 1.587 177.878 176.300 -0.014 0.000 0.960 257 R CA 1.472 57.564 56.100 -0.013 0.000 1.987 257 R CB -2.000 28.292 30.300 -0.013 0.000 0.132 257 R HN 0.693 nan 8.270 nan 0.000 0.732 258 I N 1.058 121.622 120.570 -0.010 0.000 2.394 258 I HA -0.151 4.019 4.170 0.000 0.000 0.251 258 I C 2.357 178.470 176.117 -0.006 0.000 1.136 258 I CA 1.710 63.004 61.300 -0.009 0.000 1.425 258 I CB -0.138 37.859 38.000 -0.005 0.000 1.079 258 I HN 0.495 nan 8.210 nan 0.000 0.425 259 A N 0.707 123.525 122.820 -0.004 0.000 1.898 259 A HA -0.136 4.184 4.320 0.000 0.000 0.216 259 A C 2.480 180.063 177.584 -0.002 0.000 1.181 259 A CA 1.607 53.643 52.037 -0.001 0.000 0.620 259 A CB -0.948 18.051 19.000 -0.001 0.000 0.819 259 A HN 0.527 nan 8.150 nan 0.000 0.442 260 A N 0.059 122.874 122.820 -0.007 0.000 1.902 260 A HA -0.064 4.256 4.320 0.000 0.000 0.217 260 A C 2.013 179.589 177.584 -0.012 0.000 1.181 260 A CA 1.633 53.665 52.037 -0.009 0.000 0.623 260 A CB -0.506 18.486 19.000 -0.014 0.000 0.818 260 A HN 0.400 nan 8.150 nan 0.000 0.443 261 I N 0.159 120.717 120.570 -0.020 0.000 2.127 261 I HA -0.244 3.926 4.170 0.000 0.000 0.241 261 I C 2.468 178.581 176.117 -0.007 0.000 1.075 261 I CA 1.390 62.672 61.300 -0.031 0.000 1.334 261 I CB -1.588 36.390 38.000 -0.037 0.000 1.040 261 I HN 0.292 nan 8.210 nan 0.000 0.405 262 L N 0.010 121.235 121.223 0.003 0.000 2.187 262 L HA -0.197 4.143 4.340 0.000 0.000 0.213 262 L C 2.507 179.392 176.870 0.026 0.000 1.100 262 L CA 0.972 55.823 54.840 0.018 0.000 0.765 262 L CB -0.691 41.376 42.059 0.014 0.000 0.904 262 L HN 0.161 nan 8.230 nan 0.000 0.437 263 K N 0.268 120.679 120.400 0.019 0.000 2.057 263 K HA -0.178 4.142 4.320 0.000 0.000 0.206 263 K C 2.066 178.688 176.600 0.038 0.000 1.050 263 K CA 1.189 57.489 56.287 0.022 0.000 0.935 263 K CB -0.092 32.416 32.500 0.013 0.000 0.715 263 K HN 0.140 nan 8.250 nan 0.000 0.439 264 E N 0.715 120.944 120.200 0.049 0.000 2.268 264 E HA -0.037 4.313 4.350 0.000 0.000 0.195 264 E C 1.397 178.089 176.600 0.154 0.000 0.995 264 E CA 0.601 57.059 56.400 0.098 0.000 0.836 264 E CB -0.057 29.700 29.700 0.096 0.000 0.763 264 E HN 0.183 nan 8.360 nan 0.000 0.491 265 L N 0.459 121.757 121.223 0.125 0.000 2.612 265 L HA 0.128 4.468 4.340 0.000 0.000 0.230 265 L C 0.411 177.335 176.870 0.089 0.000 1.140 265 L CA 0.060 54.986 54.840 0.143 0.000 0.896 265 L CB -0.219 41.910 42.059 0.116 0.000 1.065 265 L HN 0.029 nan 8.230 nan 0.000 0.447 266 K N 0.866 121.304 120.400 0.064 0.000 3.034 266 K HA -0.292 4.028 4.320 0.000 0.000 0.255 266 K C 1.044 177.667 176.600 0.038 0.000 0.903 266 K CA 0.435 56.745 56.287 0.039 0.000 0.667 266 K CB -1.512 31.003 32.500 0.026 0.000 1.335 266 K HN 0.707 nan 8.250 nan 0.000 0.479 267 G N 0.126 108.950 108.800 0.039 0.000 2.296 267 G HA2 -0.246 3.714 3.960 0.000 0.000 0.188 267 G HA3 -0.246 3.714 3.960 0.000 0.000 0.188 267 G C -0.193 174.730 174.900 0.038 0.000 1.000 267 G CA 0.051 45.172 45.100 0.034 0.000 0.672 267 G HN 0.429 nan 8.290 nan 0.000 0.483 268 E N 1.413 121.642 120.200 0.049 0.000 2.338 268 E HA 0.488 4.838 4.350 0.000 0.000 0.272 268 E C 0.368 176.994 176.600 0.043 0.000 1.029 268 E CA -0.377 56.053 56.400 0.050 0.000 0.872 268 E CB 0.438 30.179 29.700 0.068 0.000 1.015 268 E HN 0.327 nan 8.360 nan 0.000 0.417 269 K N 2.465 122.886 120.400 0.035 0.000 2.138 269 K HA 0.333 4.653 4.320 0.000 0.000 0.251 269 K C -0.738 175.880 176.600 0.029 0.000 1.015 269 K CA -0.534 55.770 56.287 0.029 0.000 0.917 269 K CB 0.618 33.132 32.500 0.024 0.000 1.021 269 K HN 0.264 nan 8.250 nan 0.000 0.485 270 L N 1.774 123.011 121.223 0.023 0.000 2.491 270 L HA 0.305 4.645 4.340 0.000 0.000 0.267 270 L C -1.878 175.001 176.870 0.016 0.000 0.971 270 L CA -0.399 54.452 54.840 0.020 0.000 0.857 270 L CB 1.620 43.687 42.059 0.014 0.000 1.226 270 L HN 0.469 nan 8.230 nan 0.000 0.408 271 D N 4.722 125.133 120.400 0.018 0.000 2.359 271 D HA 0.338 4.978 4.640 0.000 0.000 0.230 271 D C -0.402 175.910 176.300 0.019 0.000 1.118 271 D CA 0.071 54.081 54.000 0.017 0.000 0.844 271 D CB 2.117 42.927 40.800 0.017 0.000 1.059 271 D HN 0.251 nan 8.370 nan 0.000 0.493 272 V N 4.168 124.092 119.914 0.017 0.000 2.348 272 V HA 0.336 4.456 4.120 0.000 0.000 0.270 272 V C 0.305 176.414 176.094 0.025 0.000 1.037 272 V CA -0.604 61.709 62.300 0.021 0.000 0.872 272 V CB 0.389 32.220 31.823 0.015 0.000 1.002 272 V HN 0.323 nan 8.190 nan 0.000 0.464 273 L N 2.411 123.656 121.223 0.037 0.000 2.301 273 L HA 0.751 5.091 4.340 0.000 0.000 0.264 273 L C -0.358 176.548 176.870 0.059 0.000 1.016 273 L CA -0.958 53.903 54.840 0.035 0.000 0.821 273 L CB 1.566 43.640 42.059 0.025 0.000 1.346 273 L HN 0.363 nan 8.230 nan 0.000 0.429 274 K N 0.868 121.294 120.400 0.044 0.000 2.234 274 K HA 0.197 4.517 4.320 0.000 0.000 0.282 274 K C -1.021 175.635 176.600 0.093 0.000 1.039 274 K CA -0.483 55.848 56.287 0.074 0.000 0.928 274 K CB 0.615 33.139 32.500 0.040 0.000 1.039 274 K HN 0.692 nan 8.250 nan 0.000 0.470 275 W N 2.855 124.150 121.300 -0.008 0.000 2.150 275 W HA 0.127 4.787 4.660 0.000 0.000 0.341 275 W C -0.183 176.331 176.519 -0.009 0.000 1.276 275 W CA 0.609 57.950 57.345 -0.006 0.000 1.238 275 W CB 0.964 30.425 29.460 0.001 0.000 1.128 275 W HN 0.466 nan 8.180 nan 0.000 0.581 276 S N 2.911 117.987 115.700 -1.040 0.000 2.546 276 S HA 0.208 4.678 4.470 0.000 0.000 0.274 276 S C 0.068 173.860 174.600 -1.347 0.000 1.121 276 S CA -0.726 56.999 58.200 -0.791 0.000 0.887 276 S CB 1.318 64.246 63.200 -0.454 0.000 1.094 276 S HN 0.541 nan 8.310 nan 0.000 0.474 277 D N 1.397 121.402 120.400 -0.660 0.000 2.323 277 D HA 0.035 4.675 4.640 0.000 0.000 0.209 277 D C -0.050 176.104 176.300 -0.243 0.000 0.973 277 D CA 0.680 54.469 54.000 -0.352 0.000 0.874 277 D CB 0.094 40.919 40.800 0.041 0.000 0.930 277 D HN 0.603 nan 8.370 nan 0.000 0.521 278 D N 1.171 121.412 120.400 -0.266 0.000 2.339 278 D HA 0.038 4.679 4.640 0.000 0.000 0.241 278 D C -1.447 174.679 176.300 -0.291 0.000 1.183 278 D CA -2.104 51.776 54.000 -0.201 0.000 0.859 278 D CB 1.773 42.475 40.800 -0.163 0.000 1.067 278 D HN -0.056 nan 8.370 nan 0.000 0.484 279 P HA -0.191 nan 4.420 nan 0.000 0.218 279 P C 0.833 177.812 177.300 -0.535 0.000 1.146 279 P CA 1.143 63.967 63.100 -0.459 0.000 0.813 279 P CB 0.483 31.874 31.700 -0.515 0.000 0.778 280 K N -0.497 119.667 120.400 -0.393 0.000 2.097 280 K HA -0.093 4.227 4.320 0.000 0.000 0.205 280 K C 2.567 179.009 176.600 -0.263 0.000 1.050 280 K CA 0.959 57.053 56.287 -0.323 0.000 0.938 280 K CB -0.233 32.134 32.500 -0.222 0.000 0.718 280 K HN 0.107 nan 8.250 nan 0.000 0.442 281 Q N 0.541 120.195 119.800 -0.245 0.000 2.187 281 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 281 Q C 2.185 178.039 176.000 -0.243 0.000 0.957 281 Q CA 0.774 56.451 55.803 -0.210 0.000 0.857 281 Q CB -0.011 28.617 28.738 -0.184 0.000 0.929 281 Q HN 0.212 nan 8.270 nan 0.000 0.453 282 L N 0.573 121.598 121.223 -0.331 0.000 2.017 282 L HA -0.136 4.204 4.340 0.000 0.000 0.208 282 L C 2.102 178.824 176.870 -0.247 0.000 1.073 282 L CA 1.468 56.101 54.840 -0.345 0.000 0.745 282 L CB -0.484 41.297 42.059 -0.464 0.000 0.894 282 L HN 0.108 nan 8.230 nan 0.000 0.432 283 I N -0.371 120.025 120.570 -0.290 0.000 2.208 283 I HA -0.319 3.851 4.170 0.000 0.000 0.245 283 I C 2.550 178.575 176.117 -0.154 0.000 1.097 283 I CA 1.252 62.413 61.300 -0.230 0.000 1.363 283 I CB -0.555 37.254 38.000 -0.318 0.000 1.051 283 I HN 0.399 nan 8.210 nan 0.000 0.413 284 A N 0.823 123.549 122.820 -0.157 0.000 1.873 284 A HA -0.186 4.134 4.320 0.000 0.000 0.215 284 A C 2.041 179.573 177.584 -0.087 0.000 1.186 284 A CA 1.730 53.701 52.037 -0.110 0.000 0.616 284 A CB -0.621 18.314 19.000 -0.109 0.000 0.823 284 A HN 0.388 nan 8.150 nan 0.000 0.442 285 N N 0.803 119.444 118.700 -0.099 0.000 2.149 285 N HA -0.125 4.615 4.740 0.000 0.000 0.188 285 N C 1.753 177.235 175.510 -0.047 0.000 1.019 285 N CA 1.595 54.603 53.050 -0.069 0.000 0.857 285 N CB -0.611 37.830 38.487 -0.077 0.000 0.997 285 N HN 0.476 nan 8.380 nan 0.000 0.426 286 A N 0.475 123.262 122.820 -0.055 0.000 2.067 286 A HA 0.008 4.328 4.320 0.000 0.000 0.219 286 A C 2.034 179.607 177.584 -0.018 0.000 1.158 286 A CA 0.760 52.782 52.037 -0.026 0.000 0.661 286 A CB -0.462 18.523 19.000 -0.025 0.000 0.801 286 A HN 0.244 nan 8.150 nan 0.000 0.452 287 L N -0.381 120.824 121.223 -0.030 0.000 2.591 287 L HA 0.207 4.547 4.340 0.000 0.000 0.228 287 L C 1.301 178.162 176.870 -0.016 0.000 1.133 287 L CA -0.169 54.658 54.840 -0.020 0.000 0.880 287 L CB -0.319 41.724 42.059 -0.027 0.000 1.033 287 L HN 0.352 nan 8.230 nan 0.000 0.450 288 A N 1.742 124.552 122.820 -0.017 0.000 2.498 288 A HA 0.281 4.601 4.320 0.000 0.000 0.239 288 A C -2.117 175.465 177.584 -0.004 0.000 1.068 288 A CA -0.744 51.286 52.037 -0.011 0.000 0.766 288 A CB -0.468 18.525 19.000 -0.011 0.000 1.003 288 A HN -0.033 nan 8.150 nan 0.000 0.497 289 P HA 0.526 nan 4.420 nan 0.000 0.278 289 P C -0.524 176.772 177.300 -0.007 0.000 1.238 289 P CA 0.613 63.711 63.100 -0.005 0.000 0.794 289 P CB 1.323 33.022 31.700 -0.001 0.000 0.955 290 A N 1.177 123.991 122.820 -0.010 0.000 2.171 290 A HA 0.292 4.612 4.320 0.000 0.000 0.472 290 A C -0.752 176.822 177.584 -0.017 0.000 0.500 290 A CA -0.695 51.334 52.037 -0.012 0.000 0.421 290 A CB -1.146 17.847 19.000 -0.012 0.000 2.548 290 A HN 0.437 nan 8.150 nan 0.000 0.423 291 T N 1.972 116.515 114.554 -0.018 0.000 2.794 291 T HA 0.587 4.937 4.350 0.000 0.000 0.280 291 T C -0.060 174.624 174.700 -0.026 0.000 0.987 291 T CA -0.409 61.678 62.100 -0.022 0.000 0.993 291 T CB 1.392 70.248 68.868 -0.019 0.000 0.939 291 T HN 1.114 nan 8.240 nan 0.000 0.449 292 V N 4.953 124.847 119.914 -0.034 0.000 2.472 292 V HA 0.243 4.363 4.120 0.000 0.000 0.290 292 V C 0.834 176.906 176.094 -0.038 0.000 1.037 292 V CA -0.616 61.661 62.300 -0.038 0.000 0.908 292 V CB 1.394 33.185 31.823 -0.052 0.000 0.985 292 V HN 0.782 nan 8.190 nan 0.000 0.454 293 I N 2.460 123.010 120.570 -0.034 0.000 2.400 293 I HA 0.105 4.275 4.170 0.000 0.000 0.248 293 I C 0.968 177.062 176.117 -0.038 0.000 1.109 293 I CA 1.104 62.386 61.300 -0.031 0.000 1.425 293 I CB -0.685 37.300 38.000 -0.025 0.000 1.094 293 I HN 0.953 nan 8.210 nan 0.000 0.425 294 E N -0.796 119.378 120.200 -0.043 0.000 2.392 294 E HA 0.422 4.772 4.350 0.000 0.000 0.281 294 E C -1.688 174.874 176.600 -0.062 0.000 1.088 294 E CA -0.659 55.709 56.400 -0.053 0.000 0.850 294 E CB 1.916 31.590 29.700 -0.043 0.000 1.267 294 E HN -0.231 nan 8.360 nan 0.000 0.438 295 V N 1.368 121.233 119.914 -0.082 0.000 2.417 295 V HA 0.346 4.466 4.120 0.000 0.000 0.291 295 V C -0.643 175.401 176.094 -0.084 0.000 1.024 295 V CA -0.590 61.650 62.300 -0.101 0.000 0.861 295 V CB 1.310 33.034 31.823 -0.165 0.000 0.985 295 V HN 0.612 nan 8.190 nan 0.000 0.436 296 E N 4.861 125.028 120.200 -0.055 0.000 2.145 296 E HA 0.450 4.800 4.350 0.000 0.000 0.270 296 E C -0.878 175.721 176.600 -0.002 0.000 0.906 296 E CA -0.785 55.599 56.400 -0.027 0.000 0.761 296 E CB 1.917 31.611 29.700 -0.009 0.000 1.116 296 E HN 0.425 nan 8.360 nan 0.000 0.408 297 I N 4.044 124.623 120.570 0.015 0.000 2.517 297 I HA -0.063 4.107 4.170 0.000 0.000 0.285 297 I C 0.874 177.053 176.117 0.104 0.000 1.106 297 I CA 0.126 61.487 61.300 0.101 0.000 1.402 297 I CB 0.459 38.537 38.000 0.130 0.000 1.399 297 I HN 0.625 nan 8.210 nan 0.000 0.535 298 L N 4.378 125.681 121.223 0.132 0.000 2.513 298 L HA 0.234 4.574 4.340 0.000 0.000 0.222 298 L C 0.423 177.341 176.870 0.080 0.000 1.096 298 L CA 0.902 55.795 54.840 0.087 0.000 0.857 298 L CB -0.515 41.591 42.059 0.078 0.000 1.026 298 L HN 0.579 nan 8.230 nan 0.000 0.469 299 D N -1.393 119.074 120.400 0.113 0.000 2.548 299 D HA 0.094 4.734 4.640 0.000 0.000 0.214 299 D C 0.569 176.905 176.300 0.061 0.000 1.345 299 D CA -0.025 54.010 54.000 0.059 0.000 0.945 299 D CB 1.089 41.897 40.800 0.013 0.000 1.499 299 D HN -0.161 nan 8.370 nan 0.000 0.579 300 K N 1.364 121.803 120.400 0.065 0.000 2.057 300 K HA -0.113 4.208 4.320 0.000 0.000 0.206 300 K C 0.463 177.038 176.600 -0.041 0.000 1.050 300 K CA 0.914 57.246 56.287 0.075 0.000 0.935 300 K CB 0.241 32.786 32.500 0.075 0.000 0.715 300 K HN 0.198 nan 8.250 nan 0.000 0.439 301 E N 0.459 120.625 120.200 -0.057 0.000 2.267 301 E HA 0.185 4.535 4.350 0.000 0.000 0.241 301 E C -0.898 175.629 176.600 -0.121 0.000 0.950 301 E CA -0.089 56.257 56.400 -0.091 0.000 0.776 301 E CB -0.159 29.512 29.700 -0.048 0.000 1.207 301 E HN 0.202 nan 8.360 nan 0.000 0.436 302 N N 2.781 121.354 118.700 -0.212 0.000 2.542 302 N HA -0.130 4.610 4.740 0.000 0.000 0.218 302 N C -1.152 174.142 175.510 -0.360 0.000 1.607 302 N CA 0.324 53.249 53.050 -0.208 0.000 3.190 302 N CB -0.065 38.352 38.487 -0.117 0.000 1.504 302 N HN 0.384 nan 8.380 nan 0.000 1.106 303 K N 0.009 120.038 120.400 -0.619 0.000 4.075 303 K HA -0.187 4.133 4.320 0.000 0.000 0.278 303 K C -0.989 175.255 176.600 -0.593 0.000 0.862 303 K CA 1.215 56.642 56.287 -1.432 0.000 0.762 303 K CB -1.902 29.344 32.500 -2.090 0.000 1.660 303 K HN 0.241 nan 8.250 nan 0.000 0.437 304 A N 0.799 123.619 122.820 0.000 0.000 2.365 304 A HA 0.891 5.211 4.320 0.000 0.000 0.318 304 A C -0.383 177.442 177.584 0.401 0.000 1.091 304 A CA -0.134 52.041 52.037 0.229 0.000 0.763 304 A CB 2.100 21.153 19.000 0.088 0.000 1.248 304 A HN 1.163 nan 8.150 nan 0.000 0.442 305 A N 1.365 124.371 122.820 0.311 0.000 2.572 305 A HA 0.824 5.144 4.320 0.000 0.000 0.295 305 A C -0.574 177.057 177.584 0.078 0.000 1.072 305 A CA -0.655 51.486 52.037 0.172 0.000 0.691 305 A CB 1.285 20.328 19.000 0.071 0.000 1.291 305 A HN 0.931 nan 8.150 nan 0.000 0.404 306 R N 1.261 121.783 120.500 0.036 0.000 2.343 306 R HA 0.627 4.967 4.340 0.000 0.000 0.320 306 R C -1.733 174.561 176.300 -0.010 0.000 0.956 306 R CA -0.304 55.806 56.100 0.017 0.000 0.836 306 R CB 1.382 31.692 30.300 0.017 0.000 1.151 306 R HN 0.506 nan 8.270 nan 0.000 0.450 307 V N 6.587 126.493 119.914 -0.014 0.000 2.398 307 V HA 0.360 4.480 4.120 0.000 0.000 0.286 307 V C -0.037 176.044 176.094 -0.022 0.000 1.026 307 V CA -0.752 61.529 62.300 -0.030 0.000 0.868 307 V CB 1.601 33.403 31.823 -0.036 0.000 0.982 307 V HN 0.663 nan 8.190 nan 0.000 0.443 308 L N 6.212 127.419 121.223 -0.027 0.000 2.282 308 L HA 0.749 5.089 4.340 0.000 0.000 0.288 308 L C -0.262 176.595 176.870 -0.022 0.000 1.033 308 L CA -0.624 54.204 54.840 -0.021 0.000 0.807 308 L CB 1.670 43.717 42.059 -0.020 0.000 1.209 308 L HN 0.616 nan 8.230 nan 0.000 0.423 309 V N 1.569 121.473 119.914 -0.017 0.000 2.962 309 V HA 0.707 4.827 4.120 0.000 0.000 0.313 309 V C -2.640 173.447 176.094 -0.013 0.000 1.099 309 V CA -2.389 59.901 62.300 -0.016 0.000 0.971 309 V CB 1.932 33.746 31.823 -0.015 0.000 1.028 309 V HN 0.494 nan 8.190 nan 0.000 0.430 310 P HA 0.315 nan 4.420 nan 0.000 0.271 310 P C -2.722 174.573 177.300 -0.008 0.000 1.218 310 P CA -1.265 61.829 63.100 -0.010 0.000 0.780 310 P CB 0.159 31.853 31.700 -0.010 0.000 0.901 311 P HA -0.028 nan 4.420 nan 0.000 0.272 311 P C 0.574 177.871 177.300 -0.005 0.000 1.230 311 P CA 0.832 63.929 63.100 -0.005 0.000 0.788 311 P CB 0.015 31.712 31.700 -0.004 0.000 0.949 312 T N -2.930 111.621 114.554 -0.004 0.000 5.688 312 T HA -0.163 4.187 4.350 0.000 0.000 0.271 312 T C 0.581 175.279 174.700 -0.004 0.000 2.206 312 T CA 0.662 62.760 62.100 -0.003 0.000 3.756 312 T CB -2.387 66.479 68.868 -0.004 0.000 0.647 312 T HN 0.544 nan 8.240 nan 0.000 1.008 313 Q N -0.412 119.385 119.800 -0.005 0.000 2.113 313 Q HA 0.468 4.808 4.340 0.000 0.000 0.225 313 Q C 1.948 177.945 176.000 -0.005 0.000 0.786 313 Q CA 0.107 55.907 55.803 -0.006 0.000 0.989 313 Q CB 0.792 29.525 28.738 -0.008 0.000 1.174 313 Q HN 0.569 nan 8.270 nan 0.000 0.470 314 L N 1.242 122.463 121.223 -0.004 0.000 1.976 314 L HA -0.200 4.141 4.340 0.000 0.000 0.209 314 L C 2.331 179.200 176.870 -0.001 0.000 1.071 314 L CA 2.272 57.110 54.840 -0.003 0.000 0.746 314 L CB -0.249 41.809 42.059 -0.001 0.000 0.890 314 L HN 0.252 nan 8.230 nan 0.000 0.432 315 S N -0.616 115.084 115.700 0.000 0.000 2.423 315 S HA -0.184 4.286 4.470 0.000 0.000 0.231 315 S C 2.013 176.614 174.600 0.002 0.000 1.014 315 S CA 0.766 58.968 58.200 0.002 0.000 0.965 315 S CB -0.599 62.602 63.200 0.002 0.000 0.785 315 S HN 0.480 nan 8.310 nan 0.000 0.495 316 L N 1.228 122.451 121.223 0.000 0.000 2.027 316 L HA -0.027 4.313 4.340 0.000 0.000 0.206 316 L C 2.934 179.804 176.870 -0.000 0.000 1.074 316 L CA 1.721 56.561 54.840 0.000 0.000 0.745 316 L CB -1.160 40.898 42.059 -0.002 0.000 0.898 316 L HN 0.486 nan 8.230 nan 0.000 0.433 317 A N 0.182 123.000 122.820 -0.002 0.000 1.902 317 A HA -0.220 4.100 4.320 0.000 0.000 0.217 317 A C 2.080 179.664 177.584 0.001 0.000 1.181 317 A CA 1.742 53.777 52.037 -0.003 0.000 0.623 317 A CB -0.607 18.389 19.000 -0.007 0.000 0.818 317 A HN 0.501 nan 8.150 nan 0.000 0.443 318 I N -1.184 119.387 120.570 0.003 0.000 2.286 318 I HA 0.118 4.289 4.170 0.000 0.000 0.245 318 I C 1.449 177.571 176.117 0.008 0.000 1.104 318 I CA 0.872 62.176 61.300 0.007 0.000 1.397 318 I CB -0.783 37.221 38.000 0.007 0.000 1.072 318 I HN 0.550 nan 8.210 nan 0.000 0.417 319 G N 1.253 110.057 108.800 0.007 0.000 2.746 319 G HA2 -0.224 3.737 3.960 0.000 0.000 0.685 319 G HA3 -0.224 3.737 3.960 0.000 0.000 0.685 319 G C -0.468 174.438 174.900 0.009 0.000 1.350 319 G CA -0.816 44.289 45.100 0.008 0.000 0.837 319 G HN 0.233 nan 8.290 nan 0.000 0.564 320 K N 0.888 121.294 120.400 0.010 0.000 2.402 320 K HA 0.387 4.707 4.320 0.000 0.000 0.279 320 K C 1.466 178.073 176.600 0.011 0.000 1.082 320 K CA 1.447 57.740 56.287 0.010 0.000 1.080 320 K CB 0.118 32.624 32.500 0.010 0.000 0.899 320 K HN 2.230 nan 8.250 nan 0.000 0.469 321 G N 2.550 111.357 108.800 0.010 0.000 2.168 321 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 321 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 321 G C 0.776 175.683 174.900 0.012 0.000 0.997 321 G CA 0.466 45.572 45.100 0.011 0.000 0.708 321 G HN 1.132 nan 8.290 nan 0.000 0.520 322 G N -0.762 108.045 108.800 0.012 0.000 2.179 322 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 322 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 322 G C 1.216 176.126 174.900 0.016 0.000 0.977 322 G CA 1.501 46.610 45.100 0.014 0.000 0.641 322 G HN 1.911 nan 8.290 nan 0.000 0.533 323 Q N 0.158 119.967 119.800 0.016 0.000 2.135 323 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 323 Q C 1.987 177.999 176.000 0.019 0.000 0.981 323 Q CA 2.045 57.859 55.803 0.018 0.000 0.856 323 Q CB -0.354 28.394 28.738 0.018 0.000 0.902 323 Q HN 0.515 nan 8.270 nan 0.000 0.425 324 N N 0.584 119.294 118.700 0.016 0.000 2.135 324 N HA -0.069 4.671 4.740 0.000 0.000 0.186 324 N C 1.728 177.247 175.510 0.016 0.000 1.027 324 N CA 1.855 54.913 53.050 0.014 0.000 0.849 324 N CB -0.376 38.117 38.487 0.009 0.000 1.002 324 N HN 0.411 nan 8.380 nan 0.000 0.425 325 A N 0.478 123.307 122.820 0.016 0.000 1.930 325 A HA -0.074 4.246 4.320 0.000 0.000 0.217 325 A C 2.220 179.820 177.584 0.028 0.000 1.175 325 A CA 1.139 53.188 52.037 0.019 0.000 0.627 325 A CB -0.576 18.434 19.000 0.018 0.000 0.815 325 A HN 0.352 nan 8.150 nan 0.000 0.443 326 R N -0.320 120.196 120.500 0.027 0.000 2.073 326 R HA -0.052 4.288 4.340 0.000 0.000 0.234 326 R C 1.928 178.249 176.300 0.035 0.000 1.134 326 R CA 1.579 57.697 56.100 0.030 0.000 0.952 326 R CB -0.384 29.931 30.300 0.026 0.000 0.850 326 R HN 0.508 nan 8.270 nan 0.000 0.433 327 L N 0.165 121.408 121.223 0.032 0.000 2.093 327 L HA -0.098 4.242 4.340 0.000 0.000 0.208 327 L C 2.661 179.557 176.870 0.042 0.000 1.085 327 L CA 1.138 56.000 54.840 0.036 0.000 0.755 327 L CB -0.445 41.633 42.059 0.032 0.000 0.904 327 L HN 0.338 nan 8.230 nan 0.000 0.435 328 A N -0.058 122.784 122.820 0.037 0.000 1.930 328 A HA -0.127 4.193 4.320 0.000 0.000 0.217 328 A C 2.517 180.137 177.584 0.061 0.000 1.175 328 A CA 1.590 53.650 52.037 0.038 0.000 0.627 328 A CB -0.569 18.443 19.000 0.020 0.000 0.815 328 A HN 0.391 nan 8.150 nan 0.000 0.443 329 A N -0.152 122.707 122.820 0.066 0.000 1.898 329 A HA -0.135 4.185 4.320 0.000 0.000 0.216 329 A C 2.133 179.777 177.584 0.099 0.000 1.181 329 A CA 1.915 54.009 52.037 0.095 0.000 0.620 329 A CB -0.434 18.614 19.000 0.079 0.000 0.819 329 A HN 0.539 nan 8.150 nan 0.000 0.442 330 K N -0.553 119.891 120.400 0.073 0.000 2.057 330 K HA -0.098 4.222 4.320 0.000 0.000 0.207 330 K C 1.944 178.594 176.600 0.084 0.000 1.049 330 K CA 1.291 57.618 56.287 0.068 0.000 0.931 330 K CB -0.221 32.310 32.500 0.051 0.000 0.714 330 K HN 0.356 nan 8.250 nan 0.000 0.440 331 L N 1.633 122.908 121.223 0.087 0.000 2.083 331 L HA -0.122 4.218 4.340 0.000 0.000 0.209 331 L C 1.985 178.944 176.870 0.147 0.000 1.083 331 L CA 2.699 57.601 54.840 0.103 0.000 0.752 331 L CB -1.387 40.726 42.059 0.089 0.000 0.899 331 L HN 0.471 nan 8.230 nan 0.000 0.433 332 T N -4.383 110.269 114.554 0.163 0.000 3.065 332 T HA 0.247 4.597 4.350 0.000 0.000 0.252 332 T C 1.534 176.438 174.700 0.339 0.000 1.099 332 T CA 0.651 62.899 62.100 0.247 0.000 1.063 332 T CB 0.027 69.029 68.868 0.223 0.000 0.948 332 T HN 0.550 nan 8.240 nan 0.000 0.506 333 G N 0.462 109.391 108.800 0.214 0.000 2.184 333 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 333 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 333 G C -0.165 174.785 174.900 0.082 0.000 0.975 333 G CA 0.075 45.248 45.100 0.122 0.000 0.642 333 G HN 0.571 nan 8.290 nan 0.000 0.536 334 W N 1.084 122.394 121.300 0.017 0.000 2.448 334 W HA 0.712 5.372 4.660 0.000 0.000 0.339 334 W C 0.547 177.069 176.519 0.006 0.000 1.124 334 W CA -0.944 56.405 57.345 0.008 0.000 1.262 334 W CB 0.795 30.254 29.460 -0.002 0.000 1.251 334 W HN -0.212 nan 8.180 nan 0.000 0.597 335 K N 3.159 123.693 120.400 0.222 0.000 2.205 335 K HA 0.493 4.813 4.320 0.000 0.000 0.279 335 K C -0.634 176.072 176.600 0.177 0.000 1.027 335 K CA -0.484 55.886 56.287 0.138 0.000 0.932 335 K CB 1.016 33.562 32.500 0.077 0.000 1.032 335 K HN 0.445 nan 8.250 nan 0.000 0.466 336 I N 1.357 121.996 120.570 0.115 0.000 2.582 336 I HA 0.140 4.311 4.170 0.000 0.000 0.292 336 I C -0.798 175.352 176.117 0.055 0.000 1.066 336 I CA -0.782 60.571 61.300 0.087 0.000 1.053 336 I CB 2.356 40.395 38.000 0.064 0.000 1.241 336 I HN 0.494 nan 8.210 nan 0.000 0.421 337 D N 6.418 126.843 120.400 0.042 0.000 2.593 337 D HA 0.515 5.155 4.640 0.000 0.000 0.251 337 D C -1.056 175.253 176.300 0.016 0.000 1.140 337 D CA -0.244 53.773 54.000 0.028 0.000 0.855 337 D CB 1.304 42.122 40.800 0.029 0.000 1.267 337 D HN 0.274 nan 8.370 nan 0.000 0.532 338 I N 3.286 123.862 120.570 0.011 0.000 2.365 338 I HA 0.370 4.540 4.170 0.000 0.000 0.291 338 I C 0.012 176.130 176.117 0.002 0.000 1.004 338 I CA -0.531 60.770 61.300 0.003 0.000 1.311 338 I CB 1.102 39.103 38.000 0.002 0.000 1.401 338 I HN 0.128 nan 8.210 nan 0.000 0.491 339 K N 7.651 128.050 120.400 -0.002 0.000 2.468 339 K HA 0.542 4.862 4.320 0.000 0.000 0.252 339 K C -2.669 173.928 176.600 -0.005 0.000 0.932 339 K CA -1.961 54.325 56.287 -0.001 0.000 0.794 339 K CB 2.178 34.678 32.500 -0.000 0.000 1.241 339 K HN 0.132 nan 8.250 nan 0.000 0.428 340 P HA 0.217 nan 4.420 nan 0.000 0.277 340 P C -0.126 177.170 177.300 -0.006 0.000 1.240 340 P CA -0.493 62.604 63.100 -0.005 0.000 0.798 340 P CB 0.783 32.481 31.700 -0.003 0.000 0.979 341 I N 1.767 122.333 120.570 -0.007 0.000 3.264 341 I HA 0.366 4.536 4.170 0.000 0.000 0.227 341 I C 1.122 177.235 176.117 -0.006 0.000 1.290 341 I CA -0.295 61.000 61.300 -0.008 0.000 0.734 341 I CB -0.565 37.429 38.000 -0.010 0.000 1.745 341 I HN 0.370 nan 8.210 nan 0.000 0.908 342 M N 1.957 121.554 119.600 -0.006 0.000 2.659 342 M HA 0.174 4.654 4.480 0.000 0.000 0.164 342 M C -1.108 175.189 176.300 -0.005 0.000 0.989 342 M CA -0.145 55.152 55.300 -0.005 0.000 0.803 342 M CB 0.119 32.716 32.600 -0.004 0.000 3.145 342 M HN 0.574 nan 8.290 nan 0.000 0.350 343 N N 2.659 121.355 118.700 -0.006 0.000 2.483 343 N HA 0.444 5.184 4.740 0.000 0.000 0.264 343 N C 0.103 175.610 175.510 -0.005 0.000 1.197 343 N CA -0.096 52.950 53.050 -0.006 0.000 0.927 343 N CB 1.082 39.566 38.487 -0.006 0.000 1.065 343 N HN 0.555 nan 8.380 nan 0.000 0.461 344 L N 0.000 121.220 121.223 -0.005 0.000 2.949 344 L HA 0.000 4.340 4.340 0.000 0.000 0.249 344 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 344 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502