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 3h99_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAS PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDPEKG MFLPDRFVKG TCPKCKSPDQ DATA SEQUENCE YGDNCEVCGA TYSPTELIEP KSVVSGATPV MRDSEHFFFD LPSFSEMLQA DATA SEQUENCE WTRSGALQEQ VANKMQEWFE SGLQQWDISR DAPYFGFEIP NAPGKYFYVW DATA SEQUENCE LDAPIGLMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFLSL DATA SEQUENCE FWPAMLEGSN FRKPSNLFVH GYVTVNGAKM SKSRGTFIKA STWLNHFDAD DATA SEQUENCE SLRYYYTAKL SSRIDDIDLN LEDFVQRVNA DIVNKVVNLA SRNAGFINKR DATA SEQUENCE FDGVLASELA DPQLYKTFTD AAEVIGEAWE SREFGKAVRE IMALADLANR DATA SEQUENCE YVDEQAPWVV AKQEGRDADL QAICSMGINL FRVLMTYLKP VLPKLTERAE DATA SEQUENCE AFLNTELTWD GIQQPLLGHK VNPFKALYNR IDMRQVEALV EASK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.664 177.584 0.134 0.000 1.274 4 A CA 0.000 52.123 52.037 0.143 0.000 0.836 4 A CB 0.000 19.053 19.000 0.089 0.000 0.831 5 K N 1.066 121.578 120.400 0.187 0.000 2.168 5 K HA 0.469 4.783 4.320 -0.009 0.000 0.258 5 K C -0.556 176.044 176.600 -0.000 0.000 1.010 5 K CA 0.060 56.323 56.287 -0.039 0.000 0.929 5 K CB 0.635 32.942 32.500 -0.322 0.000 0.998 5 K HN 0.176 nan 8.250 nan 0.000 0.479 6 K N 2.301 122.665 120.400 -0.061 0.000 2.307 6 K HA 0.418 4.732 4.320 -0.009 0.000 0.263 6 K C -0.708 175.885 176.600 -0.012 0.000 0.973 6 K CA -0.335 55.929 56.287 -0.038 0.000 0.846 6 K CB 0.926 33.258 32.500 -0.281 0.000 1.100 6 K HN 0.412 nan 8.250 nan 0.000 0.438 7 I N 3.851 124.529 120.570 0.179 0.000 2.533 7 I HA 0.276 4.441 4.170 -0.009 0.000 0.290 7 I C -1.243 175.053 176.117 0.298 0.000 1.056 7 I CA -1.176 60.262 61.300 0.230 0.000 1.057 7 I CB 1.756 39.912 38.000 0.259 0.000 1.240 7 I HN 0.288 nan 8.210 nan 0.000 0.423 8 L N 8.161 129.501 121.223 0.196 0.000 2.325 8 L HA 0.666 5.001 4.340 -0.009 0.000 0.281 8 L C -0.915 176.051 176.870 0.159 0.000 1.004 8 L CA -0.409 54.456 54.840 0.040 0.000 0.823 8 L CB 1.600 43.471 42.059 -0.312 0.000 1.236 8 L HN 0.321 nan 8.230 nan 0.000 0.415 9 V N 3.662 123.771 119.914 0.326 0.000 2.680 9 V HA 0.835 4.949 4.120 -0.009 0.000 0.309 9 V C 0.055 176.499 176.094 0.583 0.000 1.052 9 V CA -0.193 62.395 62.300 0.480 0.000 0.908 9 V CB 2.068 34.220 31.823 0.549 0.000 1.001 9 V HN 0.906 nan 8.190 nan 0.000 0.431 10 T N 0.891 115.784 114.554 0.565 0.000 2.865 10 T HA 0.695 5.040 4.350 -0.009 0.000 0.294 10 T C -0.607 174.417 174.700 0.540 0.000 1.119 10 T CA -0.527 61.899 62.100 0.542 0.000 1.007 10 T CB 1.714 70.846 68.868 0.439 0.000 1.225 10 T HN 0.646 nan 8.240 nan 0.000 0.515 11 C N 0.846 120.353 119.300 0.346 0.000 2.710 11 C HA 0.959 5.414 4.460 -0.009 0.000 0.367 11 C C 1.074 176.114 174.990 0.084 0.000 1.315 11 C CA -0.591 58.540 59.018 0.189 0.000 1.764 11 C CB 1.184 28.822 27.740 -0.171 0.000 2.182 11 C HN 1.260 nan 8.230 nan 0.000 0.491 12 A N 1.101 123.952 122.820 0.051 0.000 2.407 12 A HA 0.489 4.803 4.320 -0.009 0.000 0.248 12 A C 0.399 177.966 177.584 -0.027 0.000 1.082 12 A CA 0.107 52.147 52.037 0.004 0.000 0.785 12 A CB -0.002 19.029 19.000 0.052 0.000 1.020 12 A HN 1.221 nan 8.150 nan 0.000 0.489 13 S N 2.387 117.999 115.700 -0.146 0.000 2.448 13 S HA 0.470 4.934 4.470 -0.009 0.000 0.279 13 S C -2.685 171.819 174.600 -0.160 0.000 1.195 13 S CA -1.206 56.890 58.200 -0.173 0.000 1.051 13 S CB 0.315 63.346 63.200 -0.282 0.000 0.948 13 S HN 0.463 nan 8.310 nan 0.000 0.493 14 P HA 0.142 nan 4.420 nan 0.000 0.271 14 P C -0.629 176.692 177.300 0.035 0.000 1.216 14 P CA -0.284 62.824 63.100 0.013 0.000 0.776 14 P CB 0.149 31.786 31.700 -0.106 0.000 0.881 15 Y N 0.862 121.216 120.300 0.090 0.000 2.511 15 Y HA 0.081 4.624 4.550 -0.011 0.000 0.332 15 Y C 1.780 177.768 175.900 0.145 0.000 1.177 15 Y CA -0.638 57.496 58.100 0.055 0.000 1.422 15 Y CB 0.619 39.109 38.460 0.050 0.000 1.271 15 Y HN 0.435 nan 8.280 nan 0.000 0.550 16 A N 2.624 125.604 122.820 0.266 0.000 2.239 16 A HA -0.140 4.175 4.320 -0.009 0.000 0.209 16 A C 1.328 178.932 177.584 0.034 0.000 1.171 16 A CA 0.929 53.024 52.037 0.098 0.000 0.768 16 A CB -0.540 18.469 19.000 0.016 0.000 0.790 16 A HN 0.839 nan 8.150 nan 0.000 0.478 17 N N -0.229 118.521 118.700 0.083 0.000 2.235 17 N HA 0.217 4.952 4.740 -0.009 0.000 0.209 17 N C 0.336 175.901 175.510 0.091 0.000 1.122 17 N CA 0.780 53.851 53.050 0.035 0.000 0.845 17 N CB 0.438 38.918 38.487 -0.012 0.000 1.004 17 N HN 0.221 nan 8.380 nan 0.000 0.499 18 G N -0.717 108.188 108.800 0.174 0.000 2.696 18 G HA2 0.453 4.408 3.960 -0.009 0.000 0.295 18 G HA3 0.453 4.408 3.960 -0.009 0.000 0.295 18 G C -1.253 173.809 174.900 0.269 0.000 1.398 18 G CA -0.409 44.822 45.100 0.217 0.000 0.920 18 G HN 0.065 nan 8.290 nan 0.000 0.492 19 S N 0.229 116.054 115.700 0.208 0.000 2.603 19 S HA 0.388 4.853 4.470 -0.009 0.000 0.268 19 S C 0.667 175.239 174.600 -0.046 0.000 1.317 19 S CA -0.523 57.755 58.200 0.129 0.000 1.012 19 S CB 0.694 63.952 63.200 0.096 0.000 0.926 19 S HN 0.405 nan 8.310 nan 0.000 0.539 20 I N 3.341 123.734 120.570 -0.295 0.000 2.556 20 I HA 0.184 4.348 4.170 -0.009 0.000 0.284 20 I C 0.589 176.601 176.117 -0.176 0.000 1.114 20 I CA 0.200 61.170 61.300 -0.550 0.000 1.418 20 I CB -0.609 36.929 38.000 -0.770 0.000 1.394 20 I HN 0.762 nan 8.210 nan 0.000 0.552 21 H N 4.417 123.583 119.070 0.160 0.000 2.824 21 H HA 0.533 5.083 4.556 -0.009 0.000 0.345 21 H C 0.577 175.885 175.328 -0.033 0.000 1.252 21 H CA -1.009 55.010 56.048 -0.049 0.000 1.246 21 H CB 0.461 30.073 29.762 -0.250 0.000 1.908 21 H HN 0.314 nan 8.280 nan 0.000 0.601 22 L N -0.149 121.158 121.223 0.140 0.000 2.187 22 L HA -0.089 4.246 4.340 -0.009 0.000 0.213 22 L C 2.362 179.341 176.870 0.180 0.000 1.100 22 L CA 1.530 56.416 54.840 0.076 0.000 0.765 22 L CB -0.762 41.309 42.059 0.019 0.000 0.904 22 L HN 0.971 nan 8.230 nan 0.000 0.437 23 G N -0.860 108.176 108.800 0.392 0.000 2.404 23 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.215 23 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.215 23 G C 1.167 176.127 174.900 0.099 0.000 1.174 23 G CA 0.706 45.950 45.100 0.240 0.000 0.780 23 G HN 0.405 nan 8.290 nan 0.000 0.537 24 H N -0.350 118.743 119.070 0.037 0.000 2.319 24 H HA -0.018 4.532 4.556 -0.010 0.000 0.299 24 H C 2.747 178.167 175.328 0.154 0.000 1.092 24 H CA 1.621 57.699 56.048 0.050 0.000 1.302 24 H CB -0.026 29.660 29.762 -0.126 0.000 1.373 24 H HN 0.138 nan 8.280 nan 0.000 0.497 25 M N 0.019 119.705 119.600 0.143 0.000 2.202 25 M HA -0.116 4.358 4.480 -0.009 0.000 0.262 25 M C 2.234 178.576 176.300 0.069 0.000 1.063 25 M CA 0.875 56.192 55.300 0.028 0.000 1.097 25 M CB -0.873 31.548 32.600 -0.299 0.000 1.382 25 M HN 0.296 nan 8.290 nan 0.000 0.413 26 L N 0.607 121.777 121.223 -0.088 0.000 2.012 26 L HA -0.184 4.150 4.340 -0.009 0.000 0.210 26 L C 2.338 179.010 176.870 -0.330 0.000 1.073 26 L CA 2.090 56.650 54.840 -0.467 0.000 0.748 26 L CB -0.780 40.835 42.059 -0.739 0.000 0.891 26 L HN 0.417 nan 8.230 nan 0.000 0.431 27 E N -1.609 118.396 120.200 -0.326 0.000 2.047 27 E HA -0.251 4.094 4.350 -0.009 0.000 0.191 27 E C 2.147 178.665 176.600 -0.136 0.000 0.987 27 E CA 1.314 57.537 56.400 -0.295 0.000 0.799 27 E CB -0.241 29.403 29.700 -0.094 0.000 0.752 27 E HN 0.677 nan 8.360 nan 0.000 0.449 28 H N -0.044 119.020 119.070 -0.010 0.000 2.389 28 H HA -0.068 4.482 4.556 -0.010 0.000 0.299 28 H C 2.344 177.672 175.328 -0.000 0.000 1.081 28 H CA 1.319 57.370 56.048 0.005 0.000 1.345 28 H CB 0.099 29.822 29.762 -0.065 0.000 1.393 28 H HN 0.289 nan 8.280 nan 0.000 0.520 29 I N 0.775 121.416 120.570 0.118 0.000 2.286 29 I HA -0.255 3.909 4.170 -0.009 0.000 0.245 29 I C 2.870 179.024 176.117 0.063 0.000 1.104 29 I CA 0.959 62.328 61.300 0.116 0.000 1.397 29 I CB -0.238 37.883 38.000 0.201 0.000 1.072 29 I HN 0.227 nan 8.210 nan 0.000 0.417 30 Q N 1.235 121.046 119.800 0.018 0.000 2.061 30 Q HA -0.259 4.075 4.340 -0.009 0.000 0.204 30 Q C 2.310 178.189 176.000 -0.203 0.000 0.984 30 Q CA 2.222 58.060 55.803 0.058 0.000 0.846 30 Q CB -0.120 28.588 28.738 -0.050 0.000 0.902 30 Q HN 0.537 nan 8.270 nan 0.000 0.421 31 A N 0.579 123.025 122.820 -0.623 0.000 1.902 31 A HA -0.231 4.084 4.320 -0.009 0.000 0.217 31 A C 1.720 178.920 177.584 -0.639 0.000 1.181 31 A CA 1.864 53.194 52.037 -1.178 0.000 0.623 31 A CB -0.840 17.643 19.000 -0.862 0.000 0.818 31 A HN 0.623 nan 8.150 nan 0.000 0.443 32 D N -0.682 119.522 120.400 -0.326 0.000 2.117 32 D HA -0.116 4.519 4.640 -0.009 0.000 0.197 32 D C 1.789 177.968 176.300 -0.202 0.000 0.987 32 D CA 1.428 55.277 54.000 -0.253 0.000 0.829 32 D CB -0.042 40.767 40.800 0.014 0.000 0.961 32 D HN 0.137 nan 8.370 nan 0.000 0.460 33 V N -0.312 119.519 119.914 -0.139 0.000 2.295 33 V HA -0.197 3.917 4.120 -0.009 0.000 0.246 33 V C 1.969 177.941 176.094 -0.203 0.000 1.049 33 V CA 1.773 63.916 62.300 -0.262 0.000 1.024 33 V CB -0.713 30.851 31.823 -0.432 0.000 0.648 33 V HN 0.429 nan 8.190 nan 0.000 0.447 34 W N 0.308 121.522 121.300 -0.144 0.000 2.355 34 W HA -0.177 4.477 4.660 -0.010 0.000 0.309 34 W C 2.398 178.871 176.519 -0.076 0.000 1.206 34 W CA 2.040 59.390 57.345 0.009 0.000 1.284 34 W CB -0.427 29.125 29.460 0.153 0.000 1.145 34 W HN 0.017 nan 8.180 nan 0.000 0.502 35 V N 0.940 120.802 119.914 -0.087 0.000 2.295 35 V HA -0.324 3.791 4.120 -0.009 0.000 0.246 35 V C 2.432 178.388 176.094 -0.231 0.000 1.049 35 V CA 2.325 64.478 62.300 -0.244 0.000 1.024 35 V CB -0.807 30.675 31.823 -0.568 0.000 0.648 35 V HN 0.142 nan 8.190 nan 0.000 0.447 36 R N -1.362 119.013 120.500 -0.207 0.000 2.096 36 R HA -0.192 4.142 4.340 -0.009 0.000 0.235 36 R C 2.306 178.480 176.300 -0.211 0.000 1.127 36 R CA 1.991 57.989 56.100 -0.169 0.000 0.968 36 R CB -0.478 29.734 30.300 -0.145 0.000 0.861 36 R HN 0.693 nan 8.270 nan 0.000 0.440 37 Y N 1.637 121.703 120.300 -0.391 0.000 2.200 37 Y HA -0.233 4.311 4.550 -0.010 0.000 0.290 37 Y C 2.334 177.984 175.900 -0.417 0.000 1.137 37 Y CA 1.342 59.175 58.100 -0.444 0.000 1.163 37 Y CB 0.105 38.236 38.460 -0.547 0.000 0.988 37 Y HN -0.035 nan 8.280 nan 0.000 0.518 38 Q N 0.687 120.150 119.800 -0.562 0.000 2.096 38 Q HA -0.189 4.145 4.340 -0.009 0.000 0.204 38 Q C 2.256 178.038 176.000 -0.363 0.000 0.982 38 Q CA 1.772 57.271 55.803 -0.507 0.000 0.850 38 Q CB -0.418 28.042 28.738 -0.464 0.000 0.901 38 Q HN 0.583 nan 8.270 nan 0.000 0.422 39 R N -0.206 120.129 120.500 -0.275 0.000 2.092 39 R HA 0.034 4.368 4.340 -0.009 0.000 0.231 39 R C 2.363 178.519 176.300 -0.241 0.000 1.119 39 R CA 0.979 56.968 56.100 -0.185 0.000 0.970 39 R CB -0.225 30.015 30.300 -0.100 0.000 0.864 39 R HN 0.280 nan 8.270 nan 0.000 0.440 40 M N 0.174 119.589 119.600 -0.308 0.000 2.279 40 M HA -0.104 4.371 4.480 -0.009 0.000 0.264 40 M C 1.289 177.368 176.300 -0.368 0.000 1.062 40 M CA 1.320 56.465 55.300 -0.258 0.000 1.099 40 M CB 0.067 32.553 32.600 -0.190 0.000 1.394 40 M HN -0.086 nan 8.290 nan 0.000 0.426 41 R N 0.008 120.131 120.500 -0.629 0.000 2.320 41 R HA 0.191 4.526 4.340 -0.009 0.000 0.211 41 R C 1.158 177.069 176.300 -0.647 0.000 0.931 41 R CA 0.553 56.243 56.100 -0.683 0.000 1.071 41 R CB -0.752 29.019 30.300 -0.882 0.000 1.025 41 R HN 0.574 nan 8.270 nan 0.000 0.495 42 G N 0.622 109.145 108.800 -0.462 0.000 2.157 42 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.248 42 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.248 42 G C -0.151 174.574 174.900 -0.293 0.000 0.979 42 G CA 0.200 45.100 45.100 -0.332 0.000 0.650 42 G HN 0.525 nan 8.290 nan 0.000 0.529 43 H N 0.191 119.187 119.070 -0.123 0.000 2.547 43 H HA 0.504 5.055 4.556 -0.009 0.000 0.362 43 H C 0.489 175.803 175.328 -0.023 0.000 1.181 43 H CA 0.025 56.028 56.048 -0.075 0.000 1.376 43 H CB 0.941 30.640 29.762 -0.106 0.000 1.488 43 H HN 0.310 nan 8.280 nan 0.000 0.583 44 E N 2.075 122.378 120.200 0.172 0.000 2.129 44 E HA 0.235 4.580 4.350 -0.009 0.000 0.283 44 E C -1.280 175.435 176.600 0.191 0.000 1.080 44 E CA -0.455 56.041 56.400 0.161 0.000 0.867 44 E CB 0.406 30.213 29.700 0.179 0.000 1.056 44 E HN 0.244 nan 8.360 nan 0.000 0.404 45 V N 5.051 125.067 119.914 0.170 0.000 2.604 45 V HA 0.369 4.483 4.120 -0.009 0.000 0.305 45 V C -0.274 175.950 176.094 0.217 0.000 1.043 45 V CA -1.037 61.373 62.300 0.183 0.000 0.888 45 V CB 1.976 33.867 31.823 0.113 0.000 0.995 45 V HN 0.681 nan 8.190 nan 0.000 0.429 46 N N 3.251 122.094 118.700 0.239 0.000 2.491 46 N HA 0.385 5.119 4.740 -0.009 0.000 0.274 46 N C -1.645 174.084 175.510 0.365 0.000 1.023 46 N CA -0.311 52.899 53.050 0.267 0.000 0.902 46 N CB 2.062 40.661 38.487 0.187 0.000 1.267 46 N HN 0.595 nan 8.380 nan 0.000 0.503 47 F N 5.341 125.429 119.950 0.230 0.000 2.361 47 F HA 0.550 5.071 4.527 -0.010 0.000 0.364 47 F C -0.167 175.885 175.800 0.420 0.000 1.117 47 F CA -1.496 56.679 58.000 0.292 0.000 1.071 47 F CB 0.135 39.257 39.000 0.203 0.000 1.188 47 F HN 0.348 nan 8.300 nan 0.000 0.464 48 I N 3.973 124.796 120.570 0.423 0.000 3.074 48 I HA 0.824 4.988 4.170 -0.009 0.000 0.310 48 I C -1.340 174.694 176.117 -0.140 0.000 1.153 48 I CA -0.587 60.789 61.300 0.126 0.000 0.993 48 I CB 2.006 40.117 38.000 0.186 0.000 1.237 48 I HN 0.584 nan 8.210 nan 0.000 0.443 49 C N 2.812 121.798 119.300 -0.524 0.000 3.293 49 C HA 1.004 5.458 4.460 -0.009 0.000 0.362 49 C C -1.132 173.353 174.990 -0.843 0.000 1.539 49 C CA 0.502 59.102 59.018 -0.696 0.000 1.201 49 C CB 1.445 28.515 27.740 -1.117 0.000 1.770 49 C HN 1.398 nan 8.230 nan 0.000 0.440 50 A N 1.690 123.973 122.820 -0.895 0.000 2.597 50 A HA 0.618 4.932 4.320 -0.009 0.000 0.292 50 A C -2.139 175.152 177.584 -0.488 0.000 1.057 50 A CA -0.281 51.297 52.037 -0.765 0.000 0.674 50 A CB 0.942 19.738 19.000 -0.341 0.000 1.278 50 A HN 0.762 nan 8.150 nan 0.000 0.416 51 D N 0.827 121.103 120.400 -0.207 0.000 2.256 51 D HA 0.441 5.076 4.640 -0.009 0.000 0.250 51 D C -0.933 175.303 176.300 -0.107 0.000 1.093 51 D CA 0.640 54.655 54.000 0.025 0.000 0.882 51 D CB 1.280 42.181 40.800 0.168 0.000 1.185 51 D HN 0.398 nan 8.370 nan 0.000 0.437 52 D N 1.783 122.121 120.400 -0.104 0.000 2.441 52 D HA 0.303 4.938 4.640 -0.009 0.000 0.221 52 D C -0.154 176.118 176.300 -0.047 0.000 1.156 52 D CA -0.355 53.536 54.000 -0.182 0.000 0.896 52 D CB 0.724 41.319 40.800 -0.341 0.000 1.028 52 D HN 0.317 nan 8.370 nan 0.000 0.509 53 A N 3.917 126.631 122.820 -0.176 0.000 2.387 53 A HA 0.132 4.446 4.320 -0.009 0.000 0.234 53 A C 0.456 178.034 177.584 -0.011 0.000 1.253 53 A CA 0.023 52.008 52.037 -0.087 0.000 0.894 53 A CB -0.101 18.864 19.000 -0.059 0.000 0.963 53 A HN 0.644 nan 8.150 nan 0.000 0.508 54 H N -1.437 117.541 119.070 -0.153 0.000 2.570 54 H HA 0.612 5.160 4.556 -0.012 0.000 0.342 54 H C 0.668 175.839 175.328 -0.261 0.000 1.245 54 H CA -0.185 55.693 56.048 -0.283 0.000 1.318 54 H CB 1.424 30.924 29.762 -0.436 0.000 1.694 54 H HN 0.538 nan 8.280 nan 0.000 0.592 55 G N -0.511 108.072 108.800 -0.362 0.000 2.459 55 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.685 55 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.685 55 G C 0.492 175.094 174.900 -0.497 0.000 1.303 55 G CA -0.201 44.619 45.100 -0.467 0.000 0.907 55 G HN 0.537 nan 8.290 nan 0.000 0.632 56 T N 1.496 115.867 114.554 -0.304 0.000 2.746 56 T HA -0.034 4.311 4.350 -0.009 0.000 0.267 56 T C -0.075 174.496 174.700 -0.215 0.000 1.039 56 T CA 2.519 64.485 62.100 -0.223 0.000 1.142 56 T CB -0.722 68.108 68.868 -0.063 0.000 0.866 56 T HN 0.362 nan 8.240 nan 0.000 0.444 57 P HA 0.007 nan 4.420 nan 0.000 0.215 57 P C 1.460 178.715 177.300 -0.076 0.000 1.153 57 P CA 0.926 64.043 63.100 0.027 0.000 0.853 57 P CB -0.129 31.617 31.700 0.076 0.000 0.788 58 I N -1.693 118.800 120.570 -0.129 0.000 2.252 58 I HA -0.234 3.930 4.170 -0.009 0.000 0.245 58 I C 2.503 178.485 176.117 -0.225 0.000 1.102 58 I CA 1.380 62.589 61.300 -0.151 0.000 1.385 58 I CB -0.437 37.499 38.000 -0.106 0.000 1.064 58 I HN -0.028 nan 8.210 nan 0.000 0.414 59 M N 0.780 120.234 119.600 -0.243 0.000 2.080 59 M HA -0.252 4.222 4.480 -0.009 0.000 0.260 59 M C 2.292 178.455 176.300 -0.228 0.000 1.068 59 M CA 2.025 57.160 55.300 -0.276 0.000 1.109 59 M CB -0.063 32.387 32.600 -0.249 0.000 1.342 59 M HN 0.182 nan 8.290 nan 0.000 0.405 60 L N -0.060 121.039 121.223 -0.206 0.000 2.093 60 L HA -0.214 4.120 4.340 -0.009 0.000 0.208 60 L C 2.591 179.395 176.870 -0.110 0.000 1.085 60 L CA 1.377 56.118 54.840 -0.166 0.000 0.755 60 L CB -0.758 41.179 42.059 -0.204 0.000 0.904 60 L HN 0.379 nan 8.230 nan 0.000 0.435 61 K N 0.559 120.901 120.400 -0.097 0.000 2.057 61 K HA -0.188 4.127 4.320 -0.009 0.000 0.207 61 K C 2.159 178.696 176.600 -0.106 0.000 1.049 61 K CA 1.365 57.607 56.287 -0.074 0.000 0.931 61 K CB -0.081 32.380 32.500 -0.065 0.000 0.714 61 K HN 0.253 nan 8.250 nan 0.000 0.440 62 A N 1.102 123.826 122.820 -0.160 0.000 1.902 62 A HA -0.209 4.105 4.320 -0.009 0.000 0.217 62 A C 2.021 179.520 177.584 -0.142 0.000 1.181 62 A CA 1.508 53.438 52.037 -0.179 0.000 0.623 62 A CB -0.521 18.313 19.000 -0.277 0.000 0.818 62 A HN 0.480 nan 8.150 nan 0.000 0.443 63 Q N -0.716 119.001 119.800 -0.139 0.000 2.084 63 Q HA -0.245 4.090 4.340 -0.009 0.000 0.202 63 Q C 2.300 178.253 176.000 -0.079 0.000 0.978 63 Q CA 1.763 57.501 55.803 -0.108 0.000 0.844 63 Q CB -0.219 28.455 28.738 -0.107 0.000 0.898 63 Q HN 0.783 nan 8.270 nan 0.000 0.426 64 Q N 0.229 119.988 119.800 -0.069 0.000 2.124 64 Q HA -0.103 4.231 4.340 -0.009 0.000 0.202 64 Q C 1.916 177.888 176.000 -0.046 0.000 0.977 64 Q CA 0.920 56.695 55.803 -0.046 0.000 0.850 64 Q CB 0.016 28.736 28.738 -0.030 0.000 0.901 64 Q HN 0.375 nan 8.270 nan 0.000 0.429 65 L N -0.834 120.354 121.223 -0.058 0.000 2.478 65 L HA 0.081 4.415 4.340 -0.009 0.000 0.223 65 L C 1.127 177.963 176.870 -0.056 0.000 1.140 65 L CA 0.426 55.232 54.840 -0.055 0.000 0.842 65 L CB -0.182 41.838 42.059 -0.065 0.000 0.953 65 L HN 0.437 nan 8.230 nan 0.000 0.452 66 G N 1.513 110.276 108.800 -0.063 0.000 2.160 66 G HA2 -0.282 3.672 3.960 -0.009 0.000 0.251 66 G HA3 -0.282 3.672 3.960 -0.009 0.000 0.251 66 G C 0.180 175.041 174.900 -0.065 0.000 1.008 66 G CA 0.639 45.704 45.100 -0.058 0.000 0.724 66 G HN 0.487 nan 8.290 nan 0.000 0.514 67 I N -2.900 117.619 120.570 -0.084 0.000 3.002 67 I HA 0.856 5.020 4.170 -0.009 0.000 0.310 67 I C 0.589 176.631 176.117 -0.125 0.000 1.087 67 I CA -0.725 60.520 61.300 -0.091 0.000 1.017 67 I CB 1.824 39.771 38.000 -0.088 0.000 1.226 67 I HN 0.204 nan 8.210 nan 0.000 0.443 68 T N -0.328 114.151 114.554 -0.125 0.000 2.898 68 T HA 0.299 4.643 4.350 -0.009 0.000 0.301 68 T C -1.515 173.025 174.700 -0.266 0.000 1.049 68 T CA -1.222 60.778 62.100 -0.168 0.000 1.095 68 T CB 0.772 69.572 68.868 -0.113 0.000 0.976 68 T HN 0.618 nan 8.240 nan 0.000 0.539 69 P HA -0.076 nan 4.420 nan 0.000 0.218 69 P C 1.008 177.976 177.300 -0.553 0.000 1.149 69 P CA 1.043 63.705 63.100 -0.731 0.000 0.817 69 P CB 0.192 30.955 31.700 -1.562 0.000 0.785 70 E N 0.238 120.230 120.200 -0.348 0.000 2.077 70 E HA -0.203 4.142 4.350 -0.009 0.000 0.193 70 E C 2.404 178.957 176.600 -0.078 0.000 0.989 70 E CA 1.208 57.553 56.400 -0.092 0.000 0.800 70 E CB -0.771 28.955 29.700 0.043 0.000 0.746 70 E HN 0.359 nan 8.360 nan 0.000 0.452 71 Q N -0.049 119.691 119.800 -0.100 0.000 2.046 71 Q HA -0.175 4.160 4.340 -0.009 0.000 0.200 71 Q C 2.223 178.165 176.000 -0.098 0.000 0.975 71 Q CA 1.479 57.235 55.803 -0.078 0.000 0.836 71 Q CB -0.105 28.589 28.738 -0.074 0.000 0.896 71 Q HN 0.343 nan 8.270 nan 0.000 0.428 72 M N 0.747 120.262 119.600 -0.141 0.000 2.086 72 M HA -0.175 4.299 4.480 -0.009 0.000 0.261 72 M C 2.144 178.363 176.300 -0.134 0.000 1.067 72 M CA 1.770 56.985 55.300 -0.142 0.000 1.116 72 M CB -0.230 32.263 32.600 -0.177 0.000 1.348 72 M HN 0.466 nan 8.290 nan 0.000 0.407 73 I N -2.460 118.026 120.570 -0.140 0.000 2.493 73 I HA 0.013 4.177 4.170 -0.009 0.000 0.254 73 I C 2.118 178.189 176.117 -0.077 0.000 1.160 73 I CA 1.468 62.709 61.300 -0.098 0.000 1.445 73 I CB -1.380 36.596 38.000 -0.040 0.000 1.086 73 I HN 0.293 nan 8.210 nan 0.000 0.433 74 G N 1.250 110.016 108.800 -0.057 0.000 2.402 74 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.216 74 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.216 74 G C 1.507 176.368 174.900 -0.066 0.000 1.162 74 G CA 0.753 45.830 45.100 -0.037 0.000 0.777 74 G HN 0.560 nan 8.290 nan 0.000 0.539 75 E N -0.513 119.638 120.200 -0.083 0.000 2.072 75 E HA -0.111 4.234 4.350 -0.009 0.000 0.191 75 E C 2.331 178.847 176.600 -0.140 0.000 0.985 75 E CA 1.108 57.453 56.400 -0.092 0.000 0.801 75 E CB -0.182 29.468 29.700 -0.083 0.000 0.750 75 E HN 0.386 nan 8.360 nan 0.000 0.452 76 M N 0.810 120.296 119.600 -0.190 0.000 2.254 76 M HA -0.084 4.391 4.480 -0.009 0.000 0.265 76 M C 2.236 178.250 176.300 -0.476 0.000 1.066 76 M CA 1.189 56.282 55.300 -0.344 0.000 1.123 76 M CB -0.202 32.174 32.600 -0.373 0.000 1.388 76 M HN -0.041 nan 8.290 nan 0.000 0.425 77 S N -0.434 115.106 115.700 -0.266 0.000 2.356 77 S HA -0.190 4.275 4.470 -0.009 0.000 0.223 77 S C 1.925 176.442 174.600 -0.137 0.000 1.032 77 S CA 1.374 59.490 58.200 -0.140 0.000 1.005 77 S CB -0.233 62.962 63.200 -0.009 0.000 0.867 77 S HN 0.600 nan 8.310 nan 0.000 0.449 78 Q N 0.813 120.544 119.800 -0.115 0.000 2.084 78 Q HA -0.116 4.219 4.340 -0.009 0.000 0.202 78 Q C 2.201 178.134 176.000 -0.113 0.000 0.978 78 Q CA 1.598 57.345 55.803 -0.092 0.000 0.844 78 Q CB -0.603 28.097 28.738 -0.063 0.000 0.898 78 Q HN 0.802 nan 8.270 nan 0.000 0.426 79 E N 0.105 120.223 120.200 -0.138 0.000 2.051 79 E HA -0.210 4.135 4.350 -0.009 0.000 0.192 79 E C 1.771 178.301 176.600 -0.116 0.000 0.991 79 E CA 0.955 57.285 56.400 -0.115 0.000 0.799 79 E CB -0.056 29.576 29.700 -0.114 0.000 0.748 79 E HN 0.565 nan 8.360 nan 0.000 0.449 80 H N -0.082 118.817 119.070 -0.285 0.000 2.319 80 H HA -0.116 4.434 4.556 -0.010 0.000 0.299 80 H C 2.423 177.395 175.328 -0.593 0.000 1.092 80 H CA 1.364 57.106 56.048 -0.510 0.000 1.302 80 H CB 0.086 29.633 29.762 -0.358 0.000 1.373 80 H HN 0.286 nan 8.280 nan 0.000 0.497 81 Q N -0.157 119.477 119.800 -0.276 0.000 2.170 81 Q HA -0.110 4.224 4.340 -0.009 0.000 0.203 81 Q C 2.232 178.177 176.000 -0.093 0.000 0.976 81 Q CA 1.606 57.266 55.803 -0.239 0.000 0.858 81 Q CB 0.077 28.660 28.738 -0.259 0.000 0.907 81 Q HN 0.407 nan 8.270 nan 0.000 0.433 82 T N 1.080 115.574 114.554 -0.099 0.000 2.777 82 T HA -0.132 4.212 4.350 -0.009 0.000 0.266 82 T C 1.113 175.796 174.700 -0.028 0.000 1.040 82 T CA 1.405 63.478 62.100 -0.045 0.000 1.141 82 T CB -0.220 68.620 68.868 -0.046 0.000 0.868 82 T HN 0.243 nan 8.240 nan 0.000 0.444 83 D N 0.629 120.961 120.400 -0.113 0.000 2.097 83 D HA -0.010 4.624 4.640 -0.009 0.000 0.195 83 D C 1.869 178.226 176.300 0.094 0.000 0.989 83 D CA 0.982 54.944 54.000 -0.063 0.000 0.827 83 D CB -0.491 40.148 40.800 -0.268 0.000 0.966 83 D HN 0.434 nan 8.370 nan 0.000 0.456 84 F N 1.306 121.291 119.950 0.059 0.000 2.171 84 F HA -0.141 4.380 4.527 -0.010 0.000 0.300 84 F C 2.538 178.427 175.800 0.150 0.000 1.090 84 F CA 0.616 58.672 58.000 0.095 0.000 1.293 84 F CB -0.102 38.919 39.000 0.035 0.000 1.013 84 F HN -0.064 nan 8.300 nan 0.000 0.486 85 A N 0.394 123.372 122.820 0.263 0.000 1.930 85 A HA -0.062 4.252 4.320 -0.009 0.000 0.217 85 A C 2.445 180.119 177.584 0.149 0.000 1.175 85 A CA 1.584 53.730 52.037 0.180 0.000 0.627 85 A CB -1.501 17.565 19.000 0.110 0.000 0.815 85 A HN 0.393 nan 8.150 nan 0.000 0.443 86 G N -1.848 107.028 108.800 0.127 0.000 2.448 86 G HA2 -0.106 3.848 3.960 -0.009 0.000 0.219 86 G HA3 -0.106 3.848 3.960 -0.009 0.000 0.219 86 G C 1.011 175.876 174.900 -0.058 0.000 1.127 86 G CA 0.803 45.915 45.100 0.020 0.000 0.766 86 G HN 0.460 nan 8.290 nan 0.000 0.552 87 F N 0.274 120.309 119.950 0.141 0.000 2.693 87 F HA 0.249 4.770 4.527 -0.009 0.000 0.303 87 F C 0.832 176.717 175.800 0.141 0.000 1.097 87 F CA -0.421 57.671 58.000 0.154 0.000 1.330 87 F CB -0.280 38.820 39.000 0.166 0.000 1.067 87 F HN 0.109 nan 8.300 nan 0.000 0.565 88 N N 0.818 119.662 118.700 0.240 0.000 2.740 88 N HA -0.176 4.558 4.740 -0.009 0.000 0.248 88 N C -0.950 174.663 175.510 0.172 0.000 1.062 88 N CA -0.097 53.059 53.050 0.177 0.000 0.704 88 N CB -0.998 37.572 38.487 0.138 0.000 0.968 88 N HN -0.017 nan 8.380 nan 0.000 0.547 89 I N 1.288 121.970 120.570 0.186 0.000 2.363 89 I HA 0.020 4.184 4.170 -0.009 0.000 0.292 89 I C 1.266 177.377 176.117 -0.009 0.000 1.075 89 I CA 0.095 61.434 61.300 0.065 0.000 1.333 89 I CB 0.369 38.349 38.000 -0.033 0.000 1.415 89 I HN 0.234 nan 8.210 nan 0.000 0.502 90 S N 6.055 121.806 115.700 0.085 0.000 3.544 90 S HA 0.118 4.582 4.470 -0.009 0.000 0.227 90 S C 0.115 174.826 174.600 0.184 0.000 1.387 90 S CA -0.466 57.822 58.200 0.147 0.000 1.182 90 S CB -1.136 62.167 63.200 0.171 0.000 1.243 90 S HN 0.379 nan 8.310 nan 0.000 0.467 91 Y N 1.512 121.853 120.300 0.069 0.000 2.610 91 Y HA 0.012 4.557 4.550 -0.008 0.000 0.332 91 Y C 1.425 177.377 175.900 0.088 0.000 1.201 91 Y CA -0.145 57.903 58.100 -0.088 0.000 1.465 91 Y CB 0.462 38.841 38.460 -0.135 0.000 1.283 91 Y HN 0.387 nan 8.280 nan 0.000 0.563 92 D N 1.391 121.983 120.400 0.320 0.000 2.305 92 D HA -0.036 4.598 4.640 -0.009 0.000 0.206 92 D C -0.101 176.316 176.300 0.194 0.000 0.974 92 D CA 1.024 55.170 54.000 0.243 0.000 0.871 92 D CB 0.239 41.193 40.800 0.256 0.000 0.947 92 D HN 0.471 nan 8.370 nan 0.000 0.516 93 N N -0.901 117.915 118.700 0.192 0.000 2.516 93 N HA 0.115 4.849 4.740 -0.009 0.000 0.268 93 N C -2.207 173.334 175.510 0.053 0.000 1.096 93 N CA -0.512 52.611 53.050 0.121 0.000 0.954 93 N CB 1.369 39.898 38.487 0.071 0.000 1.676 93 N HN -0.167 nan 8.380 nan 0.000 0.490 94 Y N 2.488 122.771 120.300 -0.029 0.000 2.327 94 Y HA 0.424 4.970 4.550 -0.007 0.000 0.325 94 Y C -0.586 175.350 175.900 0.060 0.000 0.999 94 Y CA -0.392 57.650 58.100 -0.097 0.000 1.195 94 Y CB 0.494 38.898 38.460 -0.093 0.000 1.132 94 Y HN 0.770 nan 8.280 nan 0.000 0.455 95 H N 1.688 120.627 119.070 -0.219 0.000 3.560 95 H HA 0.740 5.289 4.556 -0.012 0.000 0.243 95 H C -1.025 174.240 175.328 -0.106 0.000 1.654 95 H CA -0.401 55.597 56.048 -0.084 0.000 1.630 95 H CB 1.875 31.588 29.762 -0.082 0.000 1.226 95 H HN 0.445 nan 8.280 nan 0.000 0.907 96 S N -1.464 114.002 115.700 -0.391 0.000 2.546 96 S HA 0.256 4.720 4.470 -0.009 0.000 0.274 96 S C 0.551 174.981 174.600 -0.284 0.000 1.121 96 S CA -0.006 58.015 58.200 -0.298 0.000 0.887 96 S CB 0.799 63.850 63.200 -0.248 0.000 1.094 96 S HN 0.790 nan 8.310 nan 0.000 0.474 97 T N 0.421 114.815 114.554 -0.268 0.000 3.035 97 T HA -0.012 4.333 4.350 -0.009 0.000 0.268 97 T C 0.731 175.234 174.700 -0.328 0.000 1.109 97 T CA 1.148 63.071 62.100 -0.295 0.000 1.119 97 T CB -0.523 68.085 68.868 -0.435 0.000 0.900 97 T HN 0.670 nan 8.240 nan 0.000 0.503 98 H N 2.259 121.068 119.070 -0.436 0.000 2.788 98 H HA 0.555 5.105 4.556 -0.009 0.000 0.254 98 H C -0.317 174.996 175.328 -0.024 0.000 1.541 98 H CA -0.559 55.356 56.048 -0.222 0.000 1.295 98 H CB -0.388 29.281 29.762 -0.155 0.000 1.592 98 H HN 0.440 nan 8.280 nan 0.000 0.545 99 S N 1.445 117.109 115.700 -0.060 0.000 2.596 99 S HA 0.170 4.634 4.470 -0.009 0.000 0.270 99 S C 0.685 175.270 174.600 -0.025 0.000 1.155 99 S CA -1.004 57.136 58.200 -0.101 0.000 0.827 99 S CB 1.798 64.892 63.200 -0.176 0.000 1.130 99 S HN 0.373 nan 8.310 nan 0.000 0.467 100 E N 0.894 121.067 120.200 -0.045 0.000 2.106 100 E HA -0.077 4.267 4.350 -0.009 0.000 0.192 100 E C 1.381 177.919 176.600 -0.103 0.000 0.984 100 E CA 1.871 58.217 56.400 -0.091 0.000 0.806 100 E CB -0.318 29.346 29.700 -0.061 0.000 0.750 100 E HN 0.719 nan 8.360 nan 0.000 0.458 101 E N 0.030 120.213 120.200 -0.029 0.000 2.051 101 E HA -0.162 4.183 4.350 -0.009 0.000 0.192 101 E C 1.826 178.373 176.600 -0.087 0.000 0.991 101 E CA 1.396 57.756 56.400 -0.067 0.000 0.799 101 E CB -0.320 29.366 29.700 -0.023 0.000 0.748 101 E HN 0.193 nan 8.360 nan 0.000 0.449 102 N N 0.353 119.045 118.700 -0.014 0.000 2.270 102 N HA -0.118 4.616 4.740 -0.009 0.000 0.181 102 N C 1.598 176.995 175.510 -0.188 0.000 1.016 102 N CA 0.891 53.953 53.050 0.019 0.000 0.870 102 N CB 0.050 38.660 38.487 0.204 0.000 0.979 102 N HN 0.047 nan 8.380 nan 0.000 0.431 103 R N 0.349 120.517 120.500 -0.554 0.000 2.073 103 R HA -0.083 4.252 4.340 -0.009 0.000 0.234 103 R C 1.922 177.908 176.300 -0.524 0.000 1.134 103 R CA 1.543 56.929 56.100 -1.190 0.000 0.952 103 R CB -0.117 29.566 30.300 -1.028 0.000 0.850 103 R HN 0.388 nan 8.270 nan 0.000 0.433 104 Q N 0.152 119.766 119.800 -0.310 0.000 2.079 104 Q HA -0.132 4.202 4.340 -0.009 0.000 0.200 104 Q C 2.285 178.207 176.000 -0.129 0.000 0.974 104 Q CA 1.447 57.140 55.803 -0.183 0.000 0.840 104 Q CB -0.024 28.626 28.738 -0.147 0.000 0.898 104 Q HN 0.394 nan 8.270 nan 0.000 0.430 105 L N -0.031 121.108 121.223 -0.139 0.000 2.109 105 L HA -0.136 4.199 4.340 -0.009 0.000 0.207 105 L C 2.417 179.242 176.870 -0.075 0.000 1.086 105 L CA 0.675 55.460 54.840 -0.092 0.000 0.760 105 L CB -0.209 41.772 42.059 -0.132 0.000 0.910 105 L HN 0.122 nan 8.230 nan 0.000 0.437 106 S N -0.389 115.237 115.700 -0.123 0.000 2.368 106 S HA -0.169 4.295 4.470 -0.009 0.000 0.224 106 S C 1.825 176.315 174.600 -0.183 0.000 1.029 106 S CA 1.166 59.258 58.200 -0.181 0.000 0.988 106 S CB -0.119 62.994 63.200 -0.145 0.000 0.838 106 S HN 0.439 nan 8.310 nan 0.000 0.462 107 E N 0.604 120.768 120.200 -0.060 0.000 2.106 107 E HA -0.125 4.220 4.350 -0.009 0.000 0.192 107 E C 2.090 178.769 176.600 0.132 0.000 0.984 107 E CA 0.800 57.267 56.400 0.112 0.000 0.806 107 E CB -0.224 29.515 29.700 0.065 0.000 0.750 107 E HN 0.264 nan 8.360 nan 0.000 0.458 108 L N 1.190 122.455 121.223 0.069 0.000 1.994 108 L HA -0.164 4.170 4.340 -0.009 0.000 0.208 108 L C 2.089 179.043 176.870 0.140 0.000 1.071 108 L CA 1.582 56.484 54.840 0.104 0.000 0.745 108 L CB -0.254 41.875 42.059 0.116 0.000 0.892 108 L HN 0.088 nan 8.230 nan 0.000 0.431 109 I N -1.594 119.058 120.570 0.137 0.000 2.226 109 I HA -0.325 3.840 4.170 -0.009 0.000 0.245 109 I C 2.409 178.600 176.117 0.123 0.000 1.100 109 I CA 1.599 62.991 61.300 0.153 0.000 1.374 109 I CB -0.451 37.611 38.000 0.103 0.000 1.057 109 I HN 0.392 nan 8.210 nan 0.000 0.413 110 Y N 1.035 121.317 120.300 -0.030 0.000 2.145 110 Y HA -0.318 4.291 4.550 0.099 0.000 0.286 110 Y C 2.879 178.853 175.900 0.124 0.000 1.145 110 Y CA 1.873 59.989 58.100 0.026 0.000 1.148 110 Y CB -0.500 37.976 38.460 0.027 0.000 0.981 110 Y HN 0.089 nan 8.280 nan 0.000 0.507 111 S N 0.027 115.757 115.700 0.051 0.000 2.370 111 S HA -0.211 4.253 4.470 -0.009 0.000 0.226 111 S C 2.139 176.715 174.600 -0.041 0.000 1.033 111 S CA 1.600 59.779 58.200 -0.034 0.000 1.011 111 S CB -0.304 62.943 63.200 0.078 0.000 0.852 111 S HN 0.601 nan 8.310 nan 0.000 0.457 112 R N 0.201 120.722 120.500 0.035 0.000 2.075 112 R HA 0.086 4.420 4.340 -0.009 0.000 0.232 112 R C 2.404 178.775 176.300 0.118 0.000 1.126 112 R CA 1.447 57.588 56.100 0.069 0.000 0.963 112 R CB -0.478 29.881 30.300 0.098 0.000 0.858 112 R HN 0.412 nan 8.270 nan 0.000 0.435 113 L N 0.757 122.072 121.223 0.153 0.000 2.046 113 L HA -0.189 4.145 4.340 -0.009 0.000 0.208 113 L C 2.638 179.624 176.870 0.192 0.000 1.077 113 L CA 1.397 56.440 54.840 0.339 0.000 0.747 113 L CB -0.397 41.870 42.059 0.346 0.000 0.896 113 L HN 0.172 nan 8.230 nan 0.000 0.432 114 K N 0.506 120.868 120.400 -0.062 0.000 2.025 114 K HA -0.254 4.060 4.320 -0.009 0.000 0.207 114 K C 2.076 178.641 176.600 -0.059 0.000 1.049 114 K CA 1.721 57.943 56.287 -0.108 0.000 0.933 114 K CB 0.014 32.322 32.500 -0.320 0.000 0.714 114 K HN 0.238 nan 8.250 nan 0.000 0.438 115 E N 0.251 120.420 120.200 -0.052 0.000 2.153 115 E HA -0.167 4.178 4.350 -0.009 0.000 0.194 115 E C 1.129 177.678 176.600 -0.084 0.000 0.988 115 E CA 1.080 57.453 56.400 -0.046 0.000 0.811 115 E CB 0.105 29.791 29.700 -0.022 0.000 0.746 115 E HN 0.258 nan 8.360 nan 0.000 0.466 116 N N -0.267 118.371 118.700 -0.103 0.000 2.461 116 N HA 0.024 4.759 4.740 -0.009 0.000 0.188 116 N C 0.581 175.702 175.510 -0.647 0.000 1.134 116 N CA 0.955 53.833 53.050 -0.286 0.000 0.878 116 N CB 0.873 39.277 38.487 -0.138 0.000 0.972 116 N HN 0.349 nan 8.380 nan 0.000 0.456 117 G N 0.333 108.904 108.800 -0.382 0.000 2.137 117 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.237 117 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.237 117 G C 0.382 175.117 174.900 -0.274 0.000 1.002 117 G CA -0.136 44.769 45.100 -0.326 0.000 0.702 117 G HN 0.442 nan 8.290 nan 0.000 0.515 118 F N -0.110 119.940 119.950 0.167 0.000 2.693 118 F HA 0.446 4.953 4.527 -0.034 0.000 0.303 118 F C 0.857 176.842 175.800 0.309 0.000 1.097 118 F CA -0.477 57.672 58.000 0.248 0.000 1.330 118 F CB 0.513 39.789 39.000 0.460 0.000 1.067 118 F HN 0.038 nan 8.300 nan 0.000 0.565 119 I N 1.884 122.676 120.570 0.370 0.000 2.406 119 I HA 0.313 4.478 4.170 -0.009 0.000 0.290 119 I C -0.350 175.949 176.117 0.303 0.000 0.999 119 I CA -0.778 60.760 61.300 0.397 0.000 1.124 119 I CB 1.367 39.578 38.000 0.352 0.000 1.289 119 I HN -0.094 nan 8.210 nan 0.000 0.441 120 K N 5.262 125.862 120.400 0.333 0.000 2.281 120 K HA 0.532 4.846 4.320 -0.009 0.000 0.242 120 K C -0.617 176.110 176.600 0.211 0.000 0.971 120 K CA -0.758 55.657 56.287 0.213 0.000 0.834 120 K CB 2.100 34.689 32.500 0.148 0.000 1.181 120 K HN 0.485 nan 8.250 nan 0.000 0.435 121 N N 1.163 119.892 118.700 0.049 0.000 2.342 121 N HA 0.455 5.189 4.740 -0.009 0.000 0.293 121 N C -0.894 174.604 175.510 -0.020 0.000 1.026 121 N CA -0.663 52.341 53.050 -0.076 0.000 0.857 121 N CB 2.242 40.579 38.487 -0.250 0.000 1.256 121 N HN 0.325 nan 8.380 nan 0.000 0.484 122 R N 0.986 121.527 120.500 0.069 0.000 2.604 122 R HA 0.286 4.620 4.340 -0.009 0.000 0.270 122 R C -1.519 174.852 176.300 0.118 0.000 1.052 122 R CA -0.438 55.676 56.100 0.023 0.000 0.902 122 R CB 1.663 31.857 30.300 -0.177 0.000 1.233 122 R HN 0.388 nan 8.270 nan 0.000 0.455 123 T N 5.009 119.591 114.554 0.045 0.000 2.856 123 T HA 0.451 4.796 4.350 -0.009 0.000 0.292 123 T C 0.185 174.919 174.700 0.056 0.000 0.980 123 T CA -0.406 61.731 62.100 0.061 0.000 1.091 123 T CB 0.382 69.265 68.868 0.025 0.000 0.936 123 T HN 0.480 nan 8.240 nan 0.000 0.503 124 I N -0.774 119.829 120.570 0.055 0.000 3.108 124 I HA 0.853 5.018 4.170 -0.009 0.000 0.312 124 I C -0.387 175.727 176.117 -0.006 0.000 1.095 124 I CA -0.979 60.320 61.300 -0.001 0.000 1.000 124 I CB 2.375 40.322 38.000 -0.088 0.000 1.229 124 I HN 0.477 nan 8.210 nan 0.000 0.454 125 S N 2.022 117.726 115.700 0.006 0.000 2.454 125 S HA 0.495 4.959 4.470 -0.009 0.000 0.306 125 S C -0.888 173.753 174.600 0.067 0.000 1.100 125 S CA -0.368 57.865 58.200 0.055 0.000 1.087 125 S CB 0.994 64.229 63.200 0.058 0.000 1.019 125 S HN 0.792 nan 8.310 nan 0.000 0.480 126 Q N 3.893 123.795 119.800 0.170 0.000 2.418 126 Q HA 0.453 4.787 4.340 -0.009 0.000 0.282 126 Q C -1.427 174.804 176.000 0.384 0.000 1.044 126 Q CA -0.812 55.127 55.803 0.226 0.000 0.813 126 Q CB 1.318 30.137 28.738 0.135 0.000 1.428 126 Q HN 0.721 nan 8.270 nan 0.000 0.402 127 L N 3.066 124.467 121.223 0.297 0.000 2.499 127 L HA 0.133 4.468 4.340 -0.009 0.000 0.273 127 L C -0.725 176.344 176.870 0.333 0.000 1.195 127 L CA 0.373 55.368 54.840 0.258 0.000 0.882 127 L CB 0.044 42.210 42.059 0.179 0.000 1.133 127 L HN 0.572 nan 8.230 nan 0.000 0.483 128 Y N 2.905 123.214 120.300 0.016 0.000 2.406 128 Y HA 0.256 4.800 4.550 -0.010 0.000 0.340 128 Y C -0.548 175.270 175.900 -0.137 0.000 0.975 128 Y CA -1.207 56.770 58.100 -0.205 0.000 1.056 128 Y CB 1.594 39.754 38.460 -0.501 0.000 1.210 128 Y HN 0.499 nan 8.280 nan 0.000 0.448 129 D N 8.222 128.248 120.400 -0.623 0.000 2.380 129 D HA 0.237 4.871 4.640 -0.009 0.000 0.230 129 D C -1.947 173.887 176.300 -0.777 0.000 1.154 129 D CA -2.469 51.240 54.000 -0.485 0.000 0.859 129 D CB 1.754 42.361 40.800 -0.322 0.000 1.045 129 D HN 0.405 nan 8.370 nan 0.000 0.495 130 P HA -0.073 nan 4.420 nan 0.000 0.229 130 P C 0.976 178.182 177.300 -0.158 0.000 1.160 130 P CA 0.598 63.569 63.100 -0.216 0.000 0.777 130 P CB 0.730 32.443 31.700 0.022 0.000 0.814 131 E N 0.768 120.870 120.200 -0.163 0.000 2.030 131 E HA -0.149 4.196 4.350 -0.009 0.000 0.189 131 E C 2.123 178.647 176.600 -0.127 0.000 0.974 131 E CA 0.761 57.097 56.400 -0.107 0.000 0.807 131 E CB -0.070 29.580 29.700 -0.083 0.000 0.771 131 E HN -0.133 nan 8.360 nan 0.000 0.451 132 K N 0.146 120.446 120.400 -0.167 0.000 2.097 132 K HA -0.056 4.259 4.320 -0.009 0.000 0.205 132 K C 0.639 177.129 176.600 -0.184 0.000 1.050 132 K CA 1.401 57.594 56.287 -0.157 0.000 0.938 132 K CB -0.232 32.170 32.500 -0.165 0.000 0.718 132 K HN 0.311 nan 8.250 nan 0.000 0.442 133 G N 1.035 109.645 108.800 -0.318 0.000 2.370 133 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.268 133 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.268 133 G C -0.266 174.458 174.900 -0.293 0.000 1.122 133 G CA 0.408 45.325 45.100 -0.304 0.000 0.963 133 G HN 0.497 nan 8.290 nan 0.000 0.500 134 M N -1.936 117.325 119.600 -0.564 0.000 2.471 134 M HA 0.800 5.275 4.480 -0.009 0.000 0.284 134 M C -1.042 175.094 176.300 -0.274 0.000 1.203 134 M CA -1.217 53.941 55.300 -0.238 0.000 0.915 134 M CB 1.237 33.768 32.600 -0.115 0.000 1.734 134 M HN -0.059 nan 8.290 nan 0.000 0.485 135 F N 2.116 122.161 119.950 0.158 0.000 2.459 135 F HA 0.500 5.023 4.527 -0.007 0.000 0.346 135 F C -0.163 175.691 175.800 0.091 0.000 1.128 135 F CA 0.049 58.176 58.000 0.212 0.000 1.268 135 F CB 0.846 39.985 39.000 0.231 0.000 1.161 135 F HN 0.420 nan 8.300 nan 0.000 0.583 136 L N 5.016 126.416 121.223 0.295 0.000 2.287 136 L HA 0.418 4.753 4.340 -0.009 0.000 0.287 136 L C -2.337 174.703 176.870 0.283 0.000 1.022 136 L CA -2.065 52.912 54.840 0.227 0.000 0.814 136 L CB 1.338 43.508 42.059 0.184 0.000 1.217 136 L HN 0.350 nan 8.230 nan 0.000 0.420 137 P HA 0.076 nan 4.420 nan 0.000 0.272 137 P C 0.015 177.501 177.300 0.310 0.000 1.230 137 P CA -0.352 62.949 63.100 0.335 0.000 0.788 137 P CB 0.759 32.730 31.700 0.451 0.000 0.949 138 D N 1.226 121.752 120.400 0.210 0.000 2.133 138 D HA -0.219 4.415 4.640 -0.009 0.000 0.192 138 D C 1.697 178.066 176.300 0.116 0.000 1.001 138 D CA 1.547 55.637 54.000 0.151 0.000 0.844 138 D CB -0.364 40.502 40.800 0.112 0.000 0.944 138 D HN 0.524 nan 8.370 nan 0.000 0.447 139 R N -0.106 120.423 120.500 0.049 0.000 2.328 139 R HA -0.035 4.300 4.340 -0.009 0.000 0.207 139 R C 0.899 177.041 176.300 -0.263 0.000 1.056 139 R CA 0.597 56.627 56.100 -0.115 0.000 1.016 139 R CB -0.505 29.645 30.300 -0.251 0.000 0.872 139 R HN 0.129 nan 8.270 nan 0.000 0.471 140 F N 0.842 120.870 119.950 0.129 0.000 2.639 140 F HA 0.296 4.817 4.527 -0.010 0.000 0.300 140 F C -0.149 175.688 175.800 0.061 0.000 1.109 140 F CA -0.439 57.625 58.000 0.107 0.000 1.335 140 F CB 1.087 40.136 39.000 0.082 0.000 1.014 140 F HN -0.225 nan 8.300 nan 0.000 0.537 141 V N 1.409 121.403 119.914 0.133 0.000 2.540 141 V HA 0.429 4.544 4.120 -0.009 0.000 0.302 141 V C -0.311 175.744 176.094 -0.065 0.000 1.035 141 V CA -1.062 61.271 62.300 0.054 0.000 0.873 141 V CB 2.026 33.901 31.823 0.086 0.000 0.992 141 V HN 0.187 nan 8.190 nan 0.000 0.428 142 K N 2.810 123.105 120.400 -0.175 0.000 2.444 142 K HA 0.997 5.312 4.320 -0.009 0.000 0.252 142 K C -0.209 176.279 176.600 -0.186 0.000 0.993 142 K CA -0.603 55.474 56.287 -0.351 0.000 0.847 142 K CB 2.925 34.930 32.500 -0.825 0.000 1.340 142 K HN 0.957 nan 8.250 nan 0.000 0.446 143 G N 0.103 108.811 108.800 -0.153 0.000 2.335 143 G HA2 0.233 4.188 3.960 -0.009 0.000 0.291 143 G HA3 0.233 4.188 3.960 -0.009 0.000 0.291 143 G C -1.556 173.310 174.900 -0.057 0.000 1.261 143 G CA -0.774 44.274 45.100 -0.087 0.000 0.871 143 G HN 0.486 nan 8.290 nan 0.000 0.491 144 T N 0.288 114.808 114.554 -0.056 0.000 2.767 144 T HA 0.415 4.760 4.350 -0.009 0.000 0.288 144 T C 0.424 175.071 174.700 -0.089 0.000 0.963 144 T CA -0.010 62.060 62.100 -0.050 0.000 1.019 144 T CB 0.931 69.771 68.868 -0.047 0.000 0.923 144 T HN 0.943 nan 8.240 nan 0.000 0.468 145 C N 7.999 127.264 119.300 -0.059 0.000 2.590 145 C HA 0.132 4.586 4.460 -0.009 0.000 0.411 145 C C -0.332 174.539 174.990 -0.197 0.000 1.420 145 C CA -1.555 57.387 59.018 -0.128 0.000 1.643 145 C CB 0.002 27.761 27.740 0.032 0.000 2.528 145 C HN 0.677 nan 8.230 nan 0.000 0.606 146 P HA -0.095 nan 4.420 nan 0.000 0.223 146 P C 0.917 178.140 177.300 -0.129 0.000 1.151 146 P CA 1.529 64.484 63.100 -0.242 0.000 0.787 146 P CB 0.120 31.626 31.700 -0.323 0.000 0.788 147 K N 0.294 120.637 120.400 -0.095 0.000 2.056 147 K HA 0.005 4.320 4.320 -0.009 0.000 0.205 147 K C 2.377 178.975 176.600 -0.004 0.000 1.035 147 K CA 1.532 57.808 56.287 -0.018 0.000 0.955 147 K CB -1.502 31.020 32.500 0.037 0.000 0.769 147 K HN 0.300 nan 8.250 nan 0.000 0.447 148 C N 0.893 120.200 119.300 0.011 0.000 2.696 148 C HA 0.333 4.788 4.460 -0.009 0.000 0.264 148 C C 0.387 175.379 174.990 0.003 0.000 1.288 148 C CA -0.361 58.666 59.018 0.014 0.000 1.717 148 C CB -0.237 27.521 27.740 0.031 0.000 1.893 148 C HN 0.400 nan 8.230 nan 0.000 0.577 149 K N 0.632 121.025 120.400 -0.012 0.000 3.391 149 K HA -0.138 4.176 4.320 -0.009 0.000 0.307 149 K C 0.040 176.637 176.600 -0.004 0.000 1.304 149 K CA 1.068 57.344 56.287 -0.018 0.000 0.904 149 K CB -2.577 29.914 32.500 -0.015 0.000 1.293 149 K HN 0.663 nan 8.250 nan 0.000 0.470 150 S N 2.249 117.955 115.700 0.011 0.000 2.549 150 S HA 0.243 4.707 4.470 -0.009 0.000 0.279 150 S C -1.542 173.069 174.600 0.019 0.000 1.321 150 S CA -0.738 57.475 58.200 0.022 0.000 1.054 150 S CB 1.067 64.291 63.200 0.040 0.000 0.899 150 S HN 0.127 nan 8.310 nan 0.000 0.497 151 P HA 0.204 nan 4.420 nan 0.000 0.278 151 P C -0.830 176.482 177.300 0.021 0.000 1.266 151 P CA -0.244 62.860 63.100 0.007 0.000 0.807 151 P CB 0.325 32.027 31.700 0.004 0.000 1.094 152 D N -1.434 118.962 120.400 -0.007 0.000 2.686 152 D HA -0.130 4.504 4.640 -0.009 0.000 0.235 152 D C -0.158 176.168 176.300 0.044 0.000 1.160 152 D CA 1.079 55.068 54.000 -0.018 0.000 0.645 152 D CB -0.823 40.005 40.800 0.045 0.000 1.039 152 D HN 0.391 nan 8.370 nan 0.000 0.423 153 Q N -0.284 119.530 119.800 0.025 0.000 2.230 153 Q HA 0.422 4.756 4.340 -0.009 0.000 0.253 153 Q C -0.079 175.962 176.000 0.069 0.000 0.919 153 Q CA -0.350 55.537 55.803 0.140 0.000 0.908 153 Q CB 0.919 29.756 28.738 0.165 0.000 1.245 153 Q HN 0.212 nan 8.270 nan 0.000 0.437 154 Y N -0.243 120.078 120.300 0.035 0.000 2.360 154 Y HA 0.501 5.045 4.550 -0.010 0.000 0.337 154 Y C 1.254 177.161 175.900 0.010 0.000 1.039 154 Y CA 0.523 58.629 58.100 0.010 0.000 1.109 154 Y CB 1.431 39.865 38.460 -0.043 0.000 1.201 154 Y HN 0.885 nan 8.280 nan 0.000 0.458 155 G N 2.526 111.413 108.800 0.144 0.000 2.566 155 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.280 155 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.280 155 G C 0.231 175.173 174.900 0.069 0.000 1.225 155 G CA 0.432 45.589 45.100 0.095 0.000 0.966 155 G HN 0.852 nan 8.290 nan 0.000 0.560 156 D N 0.966 121.345 120.400 -0.036 0.000 2.336 156 D HA 0.325 4.960 4.640 -0.009 0.000 0.228 156 D C 0.580 176.537 176.300 -0.573 0.000 1.120 156 D CA 0.613 54.489 54.000 -0.207 0.000 0.839 156 D CB -0.673 40.063 40.800 -0.106 0.000 0.932 156 D HN 1.012 nan 8.370 nan 0.000 0.509 157 N N -1.757 116.668 118.700 -0.459 0.000 2.484 157 N HA 0.241 4.975 4.740 -0.009 0.000 0.269 157 N C -1.801 173.623 175.510 -0.142 0.000 1.237 157 N CA -1.016 51.761 53.050 -0.455 0.000 0.838 157 N CB 1.480 39.837 38.487 -0.217 0.000 1.593 157 N HN 0.032 nan 8.380 nan 0.000 0.485 158 C N 1.253 120.539 119.300 -0.024 0.000 2.295 158 C HA 0.391 4.845 4.460 -0.009 0.000 0.331 158 C C 1.004 176.034 174.990 0.066 0.000 1.280 158 C CA -0.339 58.757 59.018 0.131 0.000 1.746 158 C CB -0.331 27.551 27.740 0.236 0.000 2.328 158 C HN 0.904 nan 8.230 nan 0.000 0.521 159 E N 2.884 123.123 120.200 0.065 0.000 2.494 159 E HA -0.046 4.298 4.350 -0.009 0.000 0.193 159 E C 1.482 178.104 176.600 0.038 0.000 1.074 159 E CA 0.522 56.945 56.400 0.038 0.000 0.867 159 E CB 0.360 30.077 29.700 0.028 0.000 0.924 159 E HN 0.825 nan 8.360 nan 0.000 0.502 160 V N -1.914 118.031 119.914 0.052 0.000 2.721 160 V HA -0.031 4.083 4.120 -0.009 0.000 0.236 160 V C 2.225 178.344 176.094 0.042 0.000 1.116 160 V CA 0.701 63.027 62.300 0.043 0.000 1.148 160 V CB -0.277 31.573 31.823 0.045 0.000 0.886 160 V HN 0.447 nan 8.190 nan 0.000 0.490 161 C N 0.595 119.929 119.300 0.056 0.000 2.673 161 C HA 0.703 5.158 4.460 -0.009 0.000 0.264 161 C C 2.239 177.260 174.990 0.051 0.000 1.304 161 C CA 0.237 59.287 59.018 0.053 0.000 1.727 161 C CB -0.650 27.126 27.740 0.061 0.000 1.932 161 C HN 1.613 nan 8.230 nan 0.000 0.563 162 G N 0.829 109.660 108.800 0.050 0.000 2.179 162 G HA2 0.042 3.997 3.960 -0.009 0.000 0.260 162 G HA3 0.042 3.997 3.960 -0.009 0.000 0.260 162 G C 0.357 175.275 174.900 0.029 0.000 0.977 162 G CA 0.371 45.489 45.100 0.031 0.000 0.641 162 G HN 1.559 nan 8.290 nan 0.000 0.533 163 A N 0.223 123.089 122.820 0.078 0.000 2.466 163 A HA 0.658 4.972 4.320 -0.009 0.000 0.238 163 A C 0.890 178.448 177.584 -0.042 0.000 1.074 163 A CA 1.424 53.525 52.037 0.107 0.000 0.774 163 A CB 0.241 19.394 19.000 0.256 0.000 1.015 163 A HN 1.831 nan 8.150 nan 0.000 0.498 164 T N -0.516 113.994 114.554 -0.074 0.000 2.863 164 T HA 0.760 5.104 4.350 -0.009 0.000 0.285 164 T C -0.736 173.859 174.700 -0.175 0.000 1.009 164 T CA -0.415 61.508 62.100 -0.296 0.000 0.989 164 T CB 1.117 69.904 68.868 -0.135 0.000 1.004 164 T HN 1.376 nan 8.240 nan 0.000 0.455 165 Y N -1.518 118.800 120.300 0.030 0.000 2.741 165 Y HA 0.729 5.274 4.550 -0.009 0.000 0.339 165 Y C -0.341 175.579 175.900 0.033 0.000 1.226 165 Y CA -1.550 56.567 58.100 0.028 0.000 1.072 165 Y CB 0.581 39.056 38.460 0.025 0.000 1.331 165 Y HN 0.745 nan 8.280 nan 0.000 0.453 166 S N 1.188 117.048 115.700 0.267 0.000 2.564 166 S HA 0.326 4.790 4.470 -0.009 0.000 0.278 166 S C -1.916 172.850 174.600 0.276 0.000 1.333 166 S CA -1.104 57.210 58.200 0.191 0.000 1.048 166 S CB 0.724 64.001 63.200 0.129 0.000 0.900 166 S HN 0.560 nan 8.310 nan 0.000 0.505 167 P HA -0.069 nan 4.420 nan 0.000 0.223 167 P C 1.316 178.696 177.300 0.134 0.000 1.144 167 P CA 1.165 64.387 63.100 0.203 0.000 0.783 167 P CB -0.218 31.572 31.700 0.148 0.000 0.771 168 T N -3.811 110.812 114.554 0.115 0.000 3.051 168 T HA -0.069 4.275 4.350 -0.009 0.000 0.269 168 T C 1.377 176.102 174.700 0.042 0.000 1.127 168 T CA 0.915 63.060 62.100 0.076 0.000 1.107 168 T CB -0.656 68.257 68.868 0.074 0.000 0.898 168 T HN 0.255 nan 8.240 nan 0.000 0.517 169 E N 0.309 120.531 120.200 0.037 0.000 2.447 169 E HA 0.271 4.615 4.350 -0.009 0.000 0.195 169 E C 0.160 176.666 176.600 -0.158 0.000 1.028 169 E CA -0.308 56.059 56.400 -0.054 0.000 0.876 169 E CB 0.093 29.756 29.700 -0.063 0.000 0.885 169 E HN 0.520 nan 8.360 nan 0.000 0.500 170 L N 1.953 123.107 121.223 -0.115 0.000 2.490 170 L HA 0.072 4.407 4.340 -0.009 0.000 0.274 170 L C 0.341 177.154 176.870 -0.095 0.000 1.201 170 L CA 0.103 54.860 54.840 -0.138 0.000 0.869 170 L CB 0.452 42.490 42.059 -0.035 0.000 1.123 170 L HN 0.015 nan 8.230 nan 0.000 0.484 171 I N 3.794 124.301 120.570 -0.105 0.000 2.428 171 I HA 0.047 4.211 4.170 -0.009 0.000 0.289 171 I C 0.340 176.426 176.117 -0.051 0.000 1.019 171 I CA -0.311 60.947 61.300 -0.070 0.000 1.351 171 I CB 0.639 38.596 38.000 -0.071 0.000 1.412 171 I HN 0.657 nan 8.210 nan 0.000 0.513 172 E N 3.988 124.166 120.200 -0.037 0.000 2.210 172 E HA -0.166 4.178 4.350 -0.009 0.000 0.201 172 E C -2.178 174.401 176.600 -0.035 0.000 1.339 172 E CA 0.087 56.468 56.400 -0.031 0.000 0.699 172 E CB -1.392 28.290 29.700 -0.030 0.000 1.126 172 E HN 0.416 nan 8.360 nan 0.000 0.355 173 P HA 0.066 nan 4.420 nan 0.000 0.269 173 P C -0.042 177.240 177.300 -0.031 0.000 1.209 173 P CA 0.367 63.450 63.100 -0.028 0.000 0.776 173 P CB 0.838 32.534 31.700 -0.006 0.000 0.876 174 K N 0.890 121.262 120.400 -0.047 0.000 2.422 174 K HA 0.318 4.632 4.320 -0.009 0.000 0.251 174 K C -0.275 176.303 176.600 -0.037 0.000 0.933 174 K CA -0.836 55.424 56.287 -0.045 0.000 0.798 174 K CB 2.102 34.565 32.500 -0.061 0.000 1.238 174 K HN 0.376 nan 8.250 nan 0.000 0.428 175 S N 1.127 116.815 115.700 -0.020 0.000 2.531 175 S HA 0.081 4.545 4.470 -0.009 0.000 0.279 175 S C 1.268 175.884 174.600 0.026 0.000 1.305 175 S CA -0.519 57.685 58.200 0.006 0.000 1.058 175 S CB 0.414 63.601 63.200 -0.021 0.000 0.899 175 S HN 0.333 nan 8.310 nan 0.000 0.493 176 V N 5.814 125.782 119.914 0.090 0.000 2.759 176 V HA -0.097 4.018 4.120 -0.009 0.000 0.256 176 V C 2.086 178.269 176.094 0.148 0.000 1.080 176 V CA 1.569 63.952 62.300 0.139 0.000 1.101 176 V CB -0.427 31.559 31.823 0.271 0.000 0.698 176 V HN 0.840 nan 8.190 nan 0.000 0.477 177 V N 0.463 120.446 119.914 0.116 0.000 2.346 177 V HA -0.101 4.013 4.120 -0.009 0.000 0.244 177 V C 2.260 178.358 176.094 0.007 0.000 1.037 177 V CA 2.126 64.455 62.300 0.048 0.000 1.029 177 V CB -0.202 31.604 31.823 -0.028 0.000 0.663 177 V HN 0.726 nan 8.190 nan 0.000 0.454 178 S N -1.515 114.177 115.700 -0.013 0.000 2.549 178 S HA 0.391 4.855 4.470 -0.009 0.000 0.225 178 S C 1.589 176.177 174.600 -0.020 0.000 1.039 178 S CA 0.885 59.069 58.200 -0.026 0.000 0.942 178 S CB 1.206 64.374 63.200 -0.053 0.000 0.881 178 S HN 1.146 nan 8.310 nan 0.000 0.503 179 G N 1.342 110.132 108.800 -0.016 0.000 2.176 179 G HA2 -0.116 3.838 3.960 -0.009 0.000 0.253 179 G HA3 -0.116 3.838 3.960 -0.009 0.000 0.253 179 G C 0.378 175.262 174.900 -0.026 0.000 0.979 179 G CA 0.022 45.111 45.100 -0.019 0.000 0.641 179 G HN 1.317 nan 8.290 nan 0.000 0.530 180 A N 0.097 122.896 122.820 -0.035 0.000 2.366 180 A HA 0.653 4.967 4.320 -0.009 0.000 0.249 180 A C 0.780 178.343 177.584 -0.035 0.000 1.084 180 A CA 1.057 53.071 52.037 -0.039 0.000 0.794 180 A CB 0.299 19.265 19.000 -0.057 0.000 1.034 180 A HN 0.784 nan 8.150 nan 0.000 0.491 181 T N 4.400 118.939 114.554 -0.026 0.000 2.752 181 T HA 0.418 4.763 4.350 -0.009 0.000 0.295 181 T C -2.142 172.551 174.700 -0.012 0.000 0.923 181 T CA -0.410 61.681 62.100 -0.017 0.000 1.112 181 T CB 0.330 69.193 68.868 -0.009 0.000 0.884 181 T HN 0.579 nan 8.240 nan 0.000 0.525 182 P HA 0.435 nan 4.420 nan 0.000 0.276 182 P C -0.759 176.568 177.300 0.045 0.000 1.244 182 P CA -0.493 62.614 63.100 0.011 0.000 0.801 182 P CB 1.027 32.742 31.700 0.024 0.000 1.006 183 V N -1.643 118.321 119.914 0.084 0.000 3.130 183 V HA 0.539 4.653 4.120 -0.009 0.000 0.310 183 V C -0.072 176.098 176.094 0.126 0.000 1.158 183 V CA -1.287 61.068 62.300 0.091 0.000 1.029 183 V CB 1.935 33.806 31.823 0.080 0.000 1.057 183 V HN 0.253 nan 8.190 nan 0.000 0.436 184 M N 3.004 122.667 119.600 0.105 0.000 2.200 184 M HA 0.543 5.017 4.480 -0.009 0.000 0.355 184 M C -0.147 176.221 176.300 0.113 0.000 1.283 184 M CA 0.497 55.873 55.300 0.126 0.000 1.124 184 M CB 0.247 32.903 32.600 0.093 0.000 1.625 184 M HN 0.947 nan 8.290 nan 0.000 0.463 185 R N 1.278 121.882 120.500 0.174 0.000 2.673 185 R HA 0.385 4.719 4.340 -0.009 0.000 0.281 185 R C -1.395 175.050 176.300 0.242 0.000 0.991 185 R CA -0.672 55.497 56.100 0.115 0.000 0.896 185 R CB 1.814 32.019 30.300 -0.158 0.000 1.201 185 R HN 0.557 nan 8.270 nan 0.000 0.457 186 D N 0.739 121.221 120.400 0.138 0.000 2.313 186 D HA 0.294 4.928 4.640 -0.009 0.000 0.247 186 D C -0.812 175.575 176.300 0.144 0.000 1.094 186 D CA 0.459 54.526 54.000 0.113 0.000 0.925 186 D CB 1.749 42.584 40.800 0.058 0.000 1.188 186 D HN 0.370 nan 8.370 nan 0.000 0.430 187 S N 0.354 116.094 115.700 0.067 0.000 2.548 187 S HA 0.161 4.625 4.470 -0.009 0.000 0.278 187 S C -1.216 173.439 174.600 0.091 0.000 1.150 187 S CA -0.865 57.356 58.200 0.034 0.000 0.907 187 S CB 1.126 64.206 63.200 -0.199 0.000 1.108 187 S HN 0.397 nan 8.310 nan 0.000 0.459 188 E N 3.473 123.687 120.200 0.023 0.000 2.316 188 E HA 0.255 4.600 4.350 -0.009 0.000 0.275 188 E C -0.739 175.830 176.600 -0.052 0.000 1.029 188 E CA -0.181 56.218 56.400 -0.002 0.000 0.871 188 E CB 0.447 30.099 29.700 -0.080 0.000 1.022 188 E HN 0.665 nan 8.360 nan 0.000 0.418 189 H N 3.291 122.321 119.070 -0.066 0.000 2.679 189 H HA 0.288 4.839 4.556 -0.009 0.000 0.367 189 H C -0.958 174.310 175.328 -0.100 0.000 1.162 189 H CA -0.754 55.248 56.048 -0.078 0.000 1.181 189 H CB 1.083 30.716 29.762 -0.215 0.000 1.693 189 H HN 0.422 nan 8.280 nan 0.000 0.538 190 F N 1.445 121.356 119.950 -0.065 0.000 2.421 190 F HA 0.316 4.838 4.527 -0.008 0.000 0.337 190 F C -0.383 175.375 175.800 -0.070 0.000 1.105 190 F CA -0.486 57.568 58.000 0.091 0.000 1.049 190 F CB 0.730 39.797 39.000 0.112 0.000 1.139 190 F HN 0.269 nan 8.300 nan 0.000 0.479 191 F N 2.817 122.951 119.950 0.306 0.000 2.532 191 F HA 0.405 4.924 4.527 -0.013 0.000 0.321 191 F C -0.510 175.520 175.800 0.384 0.000 1.089 191 F CA -1.232 56.931 58.000 0.273 0.000 0.926 191 F CB 1.489 40.603 39.000 0.190 0.000 1.168 191 F HN 0.238 nan 8.300 nan 0.000 0.459 192 F N 2.783 122.980 119.950 0.411 0.000 2.411 192 F HA 0.301 4.818 4.527 -0.017 0.000 0.350 192 F C 0.534 176.614 175.800 0.468 0.000 1.114 192 F CA -1.210 57.044 58.000 0.424 0.000 1.135 192 F CB 0.645 39.886 39.000 0.403 0.000 1.120 192 F HN 0.398 nan 8.300 nan 0.000 0.495 193 D N 6.250 126.563 120.400 -0.145 0.000 2.671 193 D HA -0.011 4.623 4.640 -0.009 0.000 0.228 193 D C 1.366 177.462 176.300 -0.340 0.000 1.102 193 D CA 0.152 54.087 54.000 -0.108 0.000 1.044 193 D CB -0.243 40.643 40.800 0.144 0.000 1.113 193 D HN 0.682 nan 8.370 nan 0.000 0.480 194 L N 3.497 124.526 121.223 -0.325 0.000 2.081 194 L HA -0.030 4.304 4.340 -0.009 0.000 0.212 194 L C -1.007 175.964 176.870 0.169 0.000 1.080 194 L CA 1.841 56.663 54.840 -0.029 0.000 0.754 194 L CB -1.069 41.177 42.059 0.313 0.000 0.893 194 L HN 0.184 nan 8.230 nan 0.000 0.433 195 P HA -0.185 nan 4.420 nan 0.000 0.218 195 P C 1.979 179.310 177.300 0.052 0.000 1.146 195 P CA 1.733 64.897 63.100 0.108 0.000 0.813 195 P CB -0.113 31.639 31.700 0.085 0.000 0.778 196 S N -1.895 113.798 115.700 -0.012 0.000 2.442 196 S HA -0.104 4.360 4.470 -0.009 0.000 0.236 196 S C 1.113 175.475 174.600 -0.396 0.000 1.007 196 S CA 0.937 59.015 58.200 -0.204 0.000 0.965 196 S CB -0.899 62.138 63.200 -0.272 0.000 0.773 196 S HN 0.026 nan 8.310 nan 0.000 0.504 197 F N 1.676 121.586 119.950 -0.067 0.000 2.641 197 F HA 0.276 4.789 4.527 -0.022 0.000 0.302 197 F C 2.202 178.000 175.800 -0.004 0.000 1.098 197 F CA 0.186 58.158 58.000 -0.047 0.000 1.318 197 F CB -0.322 38.646 39.000 -0.053 0.000 1.035 197 F HN 0.229 nan 8.300 nan 0.000 0.551 198 S N -0.026 115.742 115.700 0.112 0.000 2.359 198 S HA -0.242 4.223 4.470 -0.009 0.000 0.223 198 S C 1.913 176.466 174.600 -0.078 0.000 1.039 198 S CA 1.557 59.784 58.200 0.046 0.000 1.042 198 S CB -0.361 62.849 63.200 0.015 0.000 0.915 198 S HN 0.331 nan 8.310 nan 0.000 0.439 199 E N 1.030 121.190 120.200 -0.067 0.000 2.077 199 E HA -0.093 4.251 4.350 -0.009 0.000 0.193 199 E C 2.114 178.687 176.600 -0.045 0.000 0.989 199 E CA 1.123 57.470 56.400 -0.088 0.000 0.800 199 E CB -0.520 29.142 29.700 -0.063 0.000 0.746 199 E HN 0.543 nan 8.360 nan 0.000 0.452 200 M N 0.713 120.323 119.600 0.016 0.000 2.117 200 M HA -0.147 4.328 4.480 -0.009 0.000 0.262 200 M C 2.171 178.536 176.300 0.108 0.000 1.065 200 M CA 1.338 56.673 55.300 0.059 0.000 1.114 200 M CB -0.478 32.181 32.600 0.098 0.000 1.361 200 M HN 0.063 nan 8.290 nan 0.000 0.408 201 L N -0.204 121.105 121.223 0.143 0.000 2.093 201 L HA -0.224 4.110 4.340 -0.009 0.000 0.208 201 L C 2.530 179.535 176.870 0.225 0.000 1.085 201 L CA 1.179 56.187 54.840 0.281 0.000 0.755 201 L CB -0.637 41.651 42.059 0.382 0.000 0.904 201 L HN 0.387 nan 8.230 nan 0.000 0.435 202 Q N -0.297 119.403 119.800 -0.168 0.000 2.119 202 Q HA -0.154 4.180 4.340 -0.009 0.000 0.201 202 Q C 2.456 178.419 176.000 -0.062 0.000 0.972 202 Q CA 1.424 57.007 55.803 -0.368 0.000 0.847 202 Q CB -0.210 28.162 28.738 -0.611 0.000 0.903 202 Q HN 0.558 nan 8.270 nan 0.000 0.433 203 A N 0.153 122.974 122.820 0.002 0.000 1.933 203 A HA -0.193 4.122 4.320 -0.009 0.000 0.218 203 A C 1.676 179.352 177.584 0.153 0.000 1.175 203 A CA 1.112 53.180 52.037 0.052 0.000 0.628 203 A CB -0.858 18.171 19.000 0.048 0.000 0.814 203 A HN 0.608 nan 8.150 nan 0.000 0.444 204 W N 1.324 122.622 121.300 -0.003 0.000 2.381 204 W HA -0.101 4.558 4.660 -0.002 0.000 0.301 204 W C 2.184 178.717 176.519 0.022 0.000 1.205 204 W CA 2.050 59.401 57.345 0.010 0.000 1.285 204 W CB -0.836 28.638 29.460 0.022 0.000 1.133 204 W HN 0.284 nan 8.180 nan 0.000 0.521 205 T N 1.100 115.707 114.554 0.087 0.000 2.759 205 T HA -0.245 4.100 4.350 -0.009 0.000 0.269 205 T C 1.661 176.309 174.700 -0.087 0.000 1.042 205 T CA 2.053 64.118 62.100 -0.058 0.000 1.140 205 T CB -0.326 68.650 68.868 0.179 0.000 0.864 205 T HN 0.371 nan 8.240 nan 0.000 0.455 206 R N 1.456 121.939 120.500 -0.028 0.000 2.317 206 R HA 0.205 4.539 4.340 -0.009 0.000 0.208 206 R C 2.161 178.437 176.300 -0.040 0.000 0.914 206 R CA 0.797 56.873 56.100 -0.039 0.000 1.060 206 R CB -0.327 29.958 30.300 -0.025 0.000 1.015 206 R HN 0.375 nan 8.270 nan 0.000 0.498 207 S N 0.022 115.700 115.700 -0.037 0.000 2.474 207 S HA 0.053 4.517 4.470 -0.009 0.000 0.235 207 S C 1.642 176.217 174.600 -0.042 0.000 0.997 207 S CA 0.599 58.792 58.200 -0.010 0.000 0.949 207 S CB -0.148 63.088 63.200 0.060 0.000 0.766 207 S HN 0.659 nan 8.310 nan 0.000 0.517 208 G N 0.323 109.068 108.800 -0.091 0.000 2.175 208 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.244 208 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.244 208 G C 0.945 175.788 174.900 -0.094 0.000 0.982 208 G CA 0.304 45.353 45.100 -0.086 0.000 0.641 208 G HN 1.170 nan 8.290 nan 0.000 0.527 209 A N -0.139 122.606 122.820 -0.125 0.000 1.898 209 A HA 0.581 4.895 4.320 -0.009 0.000 0.214 209 A C 1.473 178.963 177.584 -0.155 0.000 1.183 209 A CA 1.159 53.138 52.037 -0.098 0.000 0.622 209 A CB -0.122 18.846 19.000 -0.053 0.000 0.824 209 A HN 0.755 nan 8.150 nan 0.000 0.444 210 L N 0.437 121.476 121.223 -0.305 0.000 2.464 210 L HA 0.131 4.465 4.340 -0.009 0.000 0.264 210 L C 0.314 177.065 176.870 -0.197 0.000 1.199 210 L CA -0.539 54.118 54.840 -0.306 0.000 0.818 210 L CB 0.304 42.078 42.059 -0.475 0.000 1.102 210 L HN 0.408 nan 8.230 nan 0.000 0.473 211 Q N 0.966 120.668 119.800 -0.163 0.000 2.361 211 Q HA -0.084 4.250 4.340 -0.009 0.000 0.276 211 Q C 0.991 176.896 176.000 -0.158 0.000 1.022 211 Q CA 0.237 55.956 55.803 -0.139 0.000 0.898 211 Q CB 0.745 29.406 28.738 -0.128 0.000 1.246 211 Q HN 0.539 nan 8.270 nan 0.000 0.410 212 E N 2.345 122.463 120.200 -0.137 0.000 2.097 212 E HA -0.342 4.002 4.350 -0.009 0.000 0.196 212 E C 1.199 177.706 176.600 -0.155 0.000 1.000 212 E CA 1.772 58.091 56.400 -0.136 0.000 0.804 212 E CB 0.197 29.829 29.700 -0.112 0.000 0.740 212 E HN 0.644 nan 8.360 nan 0.000 0.454 213 Q N -0.250 119.457 119.800 -0.155 0.000 2.170 213 Q HA -0.124 4.210 4.340 -0.009 0.000 0.203 213 Q C 2.289 178.157 176.000 -0.220 0.000 0.976 213 Q CA 1.477 57.175 55.803 -0.174 0.000 0.858 213 Q CB 0.164 28.808 28.738 -0.158 0.000 0.907 213 Q HN 0.219 nan 8.270 nan 0.000 0.433 214 V N 0.614 120.397 119.914 -0.219 0.000 2.379 214 V HA -0.219 3.895 4.120 -0.009 0.000 0.245 214 V C 2.216 178.126 176.094 -0.307 0.000 1.044 214 V CA 1.675 63.821 62.300 -0.258 0.000 1.036 214 V CB -0.865 30.827 31.823 -0.218 0.000 0.664 214 V HN 0.386 nan 8.190 nan 0.000 0.453 215 A N 0.596 123.261 122.820 -0.259 0.000 1.902 215 A HA -0.232 4.082 4.320 -0.009 0.000 0.217 215 A C 2.068 179.509 177.584 -0.238 0.000 1.181 215 A CA 2.012 53.910 52.037 -0.233 0.000 0.623 215 A CB -0.666 18.223 19.000 -0.184 0.000 0.818 215 A HN 0.603 nan 8.150 nan 0.000 0.443 216 N N -0.088 118.471 118.700 -0.236 0.000 2.120 216 N HA -0.170 4.564 4.740 -0.009 0.000 0.188 216 N C 1.700 176.999 175.510 -0.353 0.000 1.024 216 N CA 1.724 54.634 53.050 -0.233 0.000 0.852 216 N CB -0.297 38.073 38.487 -0.195 0.000 1.003 216 N HN 0.492 nan 8.380 nan 0.000 0.424 217 K N 1.387 121.496 120.400 -0.485 0.000 2.057 217 K HA 0.073 4.388 4.320 -0.009 0.000 0.207 217 K C 2.020 177.912 176.600 -1.180 0.000 1.049 217 K CA 1.040 56.842 56.287 -0.808 0.000 0.931 217 K CB -0.286 31.690 32.500 -0.873 0.000 0.714 217 K HN 0.116 nan 8.250 nan 0.000 0.440 218 M N 0.319 119.372 119.600 -0.912 0.000 2.159 218 M HA -0.181 4.293 4.480 -0.009 0.000 0.263 218 M C 2.024 177.912 176.300 -0.687 0.000 1.063 218 M CA 1.395 56.211 55.300 -0.807 0.000 1.110 218 M CB -0.259 32.051 32.600 -0.484 0.000 1.374 218 M HN 0.115 nan 8.290 nan 0.000 0.411 219 Q N 0.547 120.154 119.800 -0.322 0.000 2.124 219 Q HA -0.164 4.170 4.340 -0.009 0.000 0.202 219 Q C 1.736 177.677 176.000 -0.099 0.000 0.977 219 Q CA 1.508 57.293 55.803 -0.029 0.000 0.850 219 Q CB -0.398 28.329 28.738 -0.017 0.000 0.901 219 Q HN 0.636 nan 8.270 nan 0.000 0.429 220 E N -0.703 119.330 120.200 -0.279 0.000 2.077 220 E HA -0.175 4.170 4.350 -0.009 0.000 0.193 220 E C 1.795 178.363 176.600 -0.053 0.000 0.989 220 E CA 0.760 57.040 56.400 -0.201 0.000 0.800 220 E CB -0.058 29.446 29.700 -0.328 0.000 0.746 220 E HN 0.425 nan 8.360 nan 0.000 0.452 221 W N 0.064 121.238 121.300 -0.211 0.000 2.388 221 W HA -0.048 4.608 4.660 -0.007 0.000 0.294 221 W C 1.908 178.340 176.519 -0.146 0.000 1.212 221 W CA 0.566 57.783 57.345 -0.213 0.000 1.271 221 W CB -1.089 28.124 29.460 -0.412 0.000 1.126 221 W HN 0.103 nan 8.180 nan 0.000 0.535 222 F N 0.695 120.741 119.950 0.159 0.000 2.186 222 F HA -0.203 4.316 4.527 -0.012 0.000 0.299 222 F C 2.410 178.253 175.800 0.070 0.000 1.090 222 F CA 1.355 59.407 58.000 0.087 0.000 1.307 222 F CB -0.563 38.460 39.000 0.038 0.000 1.019 222 F HN -0.147 nan 8.300 nan 0.000 0.489 223 E N 0.652 120.987 120.200 0.225 0.000 2.077 223 E HA -0.156 4.188 4.350 -0.009 0.000 0.193 223 E C 2.063 178.737 176.600 0.122 0.000 0.989 223 E CA 1.772 58.253 56.400 0.136 0.000 0.800 223 E CB -0.363 29.386 29.700 0.080 0.000 0.746 223 E HN 0.097 nan 8.360 nan 0.000 0.452 224 S N -0.715 115.067 115.700 0.137 0.000 2.402 224 S HA 0.167 4.632 4.470 -0.009 0.000 0.229 224 S C 0.670 175.344 174.600 0.123 0.000 1.021 224 S CA 0.846 59.120 58.200 0.123 0.000 0.974 224 S CB -0.317 62.972 63.200 0.148 0.000 0.800 224 S HN 0.626 nan 8.310 nan 0.000 0.484 225 G N 0.994 109.890 108.800 0.159 0.000 3.355 225 G HA2 -0.099 3.855 3.960 -0.009 0.000 0.686 225 G HA3 -0.099 3.855 3.960 -0.009 0.000 0.686 225 G C -0.790 174.208 174.900 0.162 0.000 1.097 225 G CA -0.999 44.192 45.100 0.152 0.000 0.881 225 G HN 0.278 nan 8.290 nan 0.000 0.550 226 L N 2.441 123.778 121.223 0.189 0.000 2.439 226 L HA 0.471 4.805 4.340 -0.009 0.000 0.269 226 L C 0.693 177.664 176.870 0.168 0.000 1.179 226 L CA -0.459 54.496 54.840 0.192 0.000 0.828 226 L CB 0.896 43.084 42.059 0.214 0.000 1.106 226 L HN 0.555 nan 8.230 nan 0.000 0.467 227 Q N 1.646 121.562 119.800 0.194 0.000 2.458 227 Q HA 0.380 4.715 4.340 -0.009 0.000 0.282 227 Q C -0.996 175.165 176.000 0.268 0.000 1.106 227 Q CA -0.849 55.066 55.803 0.187 0.000 0.814 227 Q CB 2.188 31.021 28.738 0.159 0.000 1.425 227 Q HN 0.515 nan 8.270 nan 0.000 0.437 228 Q N 0.331 120.278 119.800 0.246 0.000 2.395 228 Q HA 0.061 4.395 4.340 -0.009 0.000 0.271 228 Q C -0.788 175.554 176.000 0.571 0.000 1.026 228 Q CA 0.275 56.289 55.803 0.351 0.000 0.900 228 Q CB 0.669 29.555 28.738 0.247 0.000 1.266 228 Q HN 0.418 nan 8.270 nan 0.000 0.430 229 W N 3.508 125.032 121.300 0.373 0.000 2.376 229 W HA 0.147 4.801 4.660 -0.011 0.000 0.312 229 W C -0.838 175.761 176.519 0.132 0.000 1.060 229 W CA -1.286 56.191 57.345 0.220 0.000 1.221 229 W CB 0.873 30.290 29.460 -0.072 0.000 1.281 229 W HN 0.488 nan 8.180 nan 0.000 0.456 230 D N 6.361 126.688 120.400 -0.122 0.000 2.348 230 D HA -0.008 4.626 4.640 -0.009 0.000 0.259 230 D C 0.930 176.781 176.300 -0.748 0.000 1.296 230 D CA 0.230 53.779 54.000 -0.751 0.000 0.931 230 D CB 0.212 40.666 40.800 -0.577 0.000 1.067 230 D HN 0.571 nan 8.370 nan 0.000 0.503 231 I N 0.905 121.113 120.570 -0.603 0.000 3.941 231 I HA 0.203 4.367 4.170 -0.009 0.000 0.335 231 I C 0.057 176.066 176.117 -0.179 0.000 1.402 231 I CA -0.579 60.424 61.300 -0.496 0.000 1.112 231 I CB 0.081 37.815 38.000 -0.443 0.000 1.043 231 I HN 0.108 nan 8.210 nan 0.000 0.395 232 S N 0.936 116.523 115.700 -0.187 0.000 2.566 232 S HA 0.742 5.207 4.470 -0.009 0.000 0.298 232 S C -0.404 174.021 174.600 -0.292 0.000 1.083 232 S CA -0.817 57.255 58.200 -0.214 0.000 0.978 232 S CB 2.490 65.592 63.200 -0.163 0.000 1.073 232 S HN 0.221 nan 8.310 nan 0.000 0.491 233 R N 1.299 121.567 120.500 -0.386 0.000 2.621 233 R HA 0.478 4.813 4.340 -0.009 0.000 0.284 233 R C -1.606 174.479 176.300 -0.360 0.000 0.998 233 R CA -0.576 55.265 56.100 -0.432 0.000 0.895 233 R CB 1.491 31.349 30.300 -0.736 0.000 1.195 233 R HN 0.722 nan 8.270 nan 0.000 0.450 234 D N 0.961 121.241 120.400 -0.201 0.000 2.339 234 D HA 0.329 4.963 4.640 -0.009 0.000 0.245 234 D C 0.236 176.596 176.300 0.101 0.000 1.115 234 D CA -0.092 53.908 54.000 -0.001 0.000 0.917 234 D CB 1.017 41.909 40.800 0.152 0.000 1.192 234 D HN 0.526 nan 8.370 nan 0.000 0.428 235 A N 2.249 125.184 122.820 0.193 0.000 2.425 235 A HA 0.383 4.698 4.320 -0.009 0.000 0.242 235 A C -2.007 175.667 177.584 0.151 0.000 1.077 235 A CA -0.818 51.325 52.037 0.176 0.000 0.781 235 A CB -0.351 18.813 19.000 0.274 0.000 1.020 235 A HN 0.412 nan 8.150 nan 0.000 0.494 236 P HA 0.394 nan 4.420 nan 0.000 0.279 236 P C -1.360 175.929 177.300 -0.019 0.000 1.239 236 P CA 0.337 63.447 63.100 0.016 0.000 0.789 236 P CB 0.698 32.395 31.700 -0.006 0.000 0.933 237 Y N 2.022 122.057 120.300 -0.441 0.000 2.638 237 Y HA 0.512 5.057 4.550 -0.009 0.000 0.335 237 Y C -1.806 173.782 175.900 -0.520 0.000 1.155 237 Y CA -1.394 56.373 58.100 -0.555 0.000 1.046 237 Y CB 1.814 39.746 38.460 -0.881 0.000 1.303 237 Y HN 0.249 nan 8.280 nan 0.000 0.460 238 F N 3.411 122.852 119.950 -0.849 0.000 2.382 238 F HA 0.765 5.290 4.527 -0.003 0.000 0.361 238 F C -0.098 175.268 175.800 -0.724 0.000 1.109 238 F CA -0.003 57.630 58.000 -0.612 0.000 1.031 238 F CB 0.619 39.325 39.000 -0.491 0.000 1.234 238 F HN 0.652 nan 8.300 nan 0.000 0.445 239 G N 4.294 112.511 108.800 -0.972 0.000 2.392 239 G HA2 0.199 4.153 3.960 -0.009 0.000 0.260 239 G HA3 0.199 4.153 3.960 -0.009 0.000 0.260 239 G C -1.811 172.860 174.900 -0.381 0.000 1.226 239 G CA -0.922 43.395 45.100 -1.304 0.000 0.913 239 G HN 0.324 nan 8.290 nan 0.000 0.483 240 F N 1.524 121.449 119.950 -0.043 0.000 2.410 240 F HA 0.495 5.019 4.527 -0.004 0.000 0.349 240 F C 0.765 176.439 175.800 -0.210 0.000 1.117 240 F CA -0.595 57.424 58.000 0.032 0.000 1.104 240 F CB 1.854 40.972 39.000 0.197 0.000 1.122 240 F HN 0.389 nan 8.300 nan 0.000 0.483 241 E N 3.570 123.580 120.200 -0.317 0.000 2.373 241 E HA 0.229 4.574 4.350 -0.009 0.000 0.267 241 E C -0.460 175.668 176.600 -0.786 0.000 1.032 241 E CA -0.443 55.426 56.400 -0.885 0.000 0.889 241 E CB 0.856 30.100 29.700 -0.760 0.000 0.984 241 E HN 0.476 nan 8.360 nan 0.000 0.425 242 I N 6.425 126.369 120.570 -1.042 0.000 2.471 242 I HA 0.118 4.282 4.170 -0.009 0.000 0.286 242 I C -1.983 173.759 176.117 -0.625 0.000 1.079 242 I CA -1.995 58.589 61.300 -1.194 0.000 1.398 242 I CB 0.666 37.812 38.000 -1.423 0.000 1.403 242 I HN 0.364 nan 8.210 nan 0.000 0.530 243 P HA 0.021 nan 4.420 nan 0.000 0.265 243 P C -0.126 177.110 177.300 -0.107 0.000 1.193 243 P CA 0.316 63.324 63.100 -0.153 0.000 0.765 243 P CB 0.265 31.966 31.700 0.002 0.000 0.823 244 N N 0.181 118.835 118.700 -0.077 0.000 2.828 244 N HA -0.216 4.519 4.740 -0.009 0.000 0.248 244 N C -0.269 175.224 175.510 -0.029 0.000 1.044 244 N CA 1.544 54.579 53.050 -0.025 0.000 0.851 244 N CB -1.589 36.922 38.487 0.040 0.000 1.136 244 N HN 0.545 nan 8.380 nan 0.000 0.572 245 A N -0.033 122.711 122.820 -0.125 0.000 3.030 245 A HA 0.530 4.844 4.320 -0.009 0.000 0.335 245 A C -2.542 174.944 177.584 -0.164 0.000 1.089 245 A CA -1.085 50.889 52.037 -0.105 0.000 0.807 245 A CB 0.865 19.742 19.000 -0.206 0.000 1.099 245 A HN -0.144 nan 8.150 nan 0.000 0.474 246 P HA 0.227 nan 4.420 nan 0.000 0.261 246 P C 1.238 178.485 177.300 -0.088 0.000 1.173 246 P CA 2.254 65.291 63.100 -0.104 0.000 0.760 246 P CB 0.705 32.376 31.700 -0.050 0.000 0.783 247 G N 1.300 110.038 108.800 -0.104 0.000 2.179 247 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.260 247 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.260 247 G C 0.004 174.888 174.900 -0.027 0.000 0.977 247 G CA -0.069 45.024 45.100 -0.012 0.000 0.641 247 G HN 0.500 nan 8.290 nan 0.000 0.533 248 K N -0.258 120.016 120.400 -0.210 0.000 2.207 248 K HA 0.723 5.037 4.320 -0.009 0.000 0.255 248 K C -0.876 175.407 176.600 -0.529 0.000 0.941 248 K CA -0.652 55.471 56.287 -0.273 0.000 0.825 248 K CB 1.739 34.059 32.500 -0.300 0.000 1.119 248 K HN 0.244 nan 8.250 nan 0.000 0.430 249 Y N 0.216 120.225 120.300 -0.484 0.000 2.570 249 Y HA 0.401 4.948 4.550 -0.004 0.000 0.345 249 Y C 0.039 175.614 175.900 -0.541 0.000 1.014 249 Y CA -1.021 56.771 58.100 -0.513 0.000 1.063 249 Y CB 1.508 39.740 38.460 -0.380 0.000 1.272 249 Y HN 0.374 nan 8.280 nan 0.000 0.477 250 F N 1.782 121.665 119.950 -0.111 0.000 2.456 250 F HA 0.082 4.587 4.527 -0.036 0.000 0.358 250 F C 0.114 175.897 175.800 -0.029 0.000 1.095 250 F CA -0.507 57.416 58.000 -0.128 0.000 1.216 250 F CB 0.281 39.250 39.000 -0.051 0.000 1.125 250 F HN 0.405 nan 8.300 nan 0.000 0.549 251 Y N 3.728 124.027 120.300 -0.002 0.000 2.597 251 Y HA -0.003 4.539 4.550 -0.014 0.000 0.336 251 Y C 1.150 177.162 175.900 0.186 0.000 1.216 251 Y CA -0.219 57.893 58.100 0.020 0.000 1.463 251 Y CB 0.635 39.053 38.460 -0.071 0.000 1.303 251 Y HN 0.469 nan 8.280 nan 0.000 0.576 252 V N 7.272 127.152 119.914 -0.057 0.000 2.317 252 V HA -0.334 3.781 4.120 -0.009 0.000 0.251 252 V C 1.662 177.564 176.094 -0.321 0.000 1.065 252 V CA 2.485 64.679 62.300 -0.176 0.000 1.049 252 V CB -0.782 30.932 31.823 -0.182 0.000 0.651 252 V HN 0.963 nan 8.190 nan 0.000 0.450 253 W N -0.796 120.110 121.300 -0.656 0.000 2.525 253 W HA -0.065 4.586 4.660 -0.016 0.000 0.259 253 W C 2.194 178.786 176.519 0.121 0.000 1.253 253 W CA 1.119 58.344 57.345 -0.199 0.000 1.262 253 W CB 0.013 29.511 29.460 0.064 0.000 1.122 253 W HN 0.318 nan 8.180 nan 0.000 0.607 254 L N 0.822 122.176 121.223 0.219 0.000 2.068 254 L HA -0.168 4.166 4.340 -0.009 0.000 0.204 254 L C 2.114 179.031 176.870 0.079 0.000 1.076 254 L CA 2.473 57.403 54.840 0.150 0.000 0.753 254 L CB -0.687 41.309 42.059 -0.105 0.000 0.910 254 L HN -0.034 nan 8.230 nan 0.000 0.439 255 D N -0.620 119.798 120.400 0.029 0.000 2.323 255 D HA -0.051 4.583 4.640 -0.009 0.000 0.209 255 D C 1.921 178.187 176.300 -0.058 0.000 0.973 255 D CA 0.886 54.903 54.000 0.029 0.000 0.874 255 D CB -0.144 40.760 40.800 0.173 0.000 0.930 255 D HN 0.325 nan 8.370 nan 0.000 0.521 256 A N 1.911 124.647 122.820 -0.140 0.000 1.851 256 A HA -0.088 4.226 4.320 -0.009 0.000 0.216 256 A C 0.264 177.660 177.584 -0.313 0.000 1.195 256 A CA 1.887 53.744 52.037 -0.299 0.000 0.622 256 A CB -1.754 16.911 19.000 -0.559 0.000 0.831 256 A HN 0.365 nan 8.150 nan 0.000 0.444 257 P HA -0.076 nan 4.420 nan 0.000 0.221 257 P C 1.442 178.359 177.300 -0.640 0.000 1.150 257 P CA 0.937 63.588 63.100 -0.747 0.000 0.800 257 P CB -0.211 30.723 31.700 -1.277 0.000 0.787 258 I N 0.018 120.428 120.570 -0.267 0.000 2.454 258 I HA -0.121 4.043 4.170 -0.009 0.000 0.254 258 I C 2.579 178.642 176.117 -0.090 0.000 1.156 258 I CA 1.435 62.705 61.300 -0.049 0.000 1.433 258 I CB -1.187 36.821 38.000 0.014 0.000 1.082 258 I HN -0.009 nan 8.210 nan 0.000 0.432 259 G N 1.156 109.885 108.800 -0.119 0.000 2.470 259 G HA2 -0.155 3.799 3.960 -0.009 0.000 0.220 259 G HA3 -0.155 3.799 3.960 -0.009 0.000 0.220 259 G C 1.680 176.539 174.900 -0.069 0.000 1.121 259 G CA 0.354 45.401 45.100 -0.089 0.000 0.766 259 G HN 0.302 nan 8.290 nan 0.000 0.553 260 L N -0.535 120.634 121.223 -0.089 0.000 2.109 260 L HA 0.080 4.415 4.340 -0.009 0.000 0.207 260 L C 2.831 179.767 176.870 0.110 0.000 1.086 260 L CA 0.903 55.760 54.840 0.027 0.000 0.760 260 L CB -0.318 41.792 42.059 0.085 0.000 0.910 260 L HN 0.254 nan 8.230 nan 0.000 0.437 261 M N -0.052 119.515 119.600 -0.054 0.000 2.132 261 M HA -0.120 4.354 4.480 -0.009 0.000 0.263 261 M C 2.120 178.431 176.300 0.018 0.000 1.065 261 M CA 2.032 57.156 55.300 -0.293 0.000 1.122 261 M CB -0.377 31.828 32.600 -0.658 0.000 1.365 261 M HN 0.272 nan 8.290 nan 0.000 0.411 262 G N -0.962 107.831 108.800 -0.011 0.000 2.422 262 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.218 262 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.218 262 G C 1.473 176.415 174.900 0.071 0.000 1.146 262 G CA 1.114 46.227 45.100 0.020 0.000 0.769 262 G HN 0.519 nan 8.290 nan 0.000 0.547 263 S N -0.557 115.208 115.700 0.110 0.000 2.383 263 S HA -0.081 4.383 4.470 -0.009 0.000 0.227 263 S C 2.025 176.682 174.600 0.095 0.000 1.026 263 S CA 1.151 59.390 58.200 0.066 0.000 0.981 263 S CB -0.363 62.874 63.200 0.062 0.000 0.818 263 S HN 0.307 nan 8.310 nan 0.000 0.472 264 F N 2.314 122.318 119.950 0.090 0.000 2.206 264 F HA 0.148 4.667 4.527 -0.013 0.000 0.298 264 F C 2.183 178.094 175.800 0.184 0.000 1.090 264 F CA 1.622 59.725 58.000 0.172 0.000 1.323 264 F CB -0.487 38.728 39.000 0.358 0.000 1.028 264 F HN 0.158 nan 8.300 nan 0.000 0.492 265 K N 0.376 120.867 120.400 0.151 0.000 2.057 265 K HA -0.253 4.061 4.320 -0.009 0.000 0.207 265 K C 2.229 178.692 176.600 -0.229 0.000 1.049 265 K CA 1.611 57.809 56.287 -0.148 0.000 0.931 265 K CB -0.559 31.682 32.500 -0.431 0.000 0.714 265 K HN 0.348 nan 8.250 nan 0.000 0.440 266 N N 0.859 119.412 118.700 -0.244 0.000 2.104 266 N HA -0.200 4.534 4.740 -0.009 0.000 0.190 266 N C 1.992 177.342 175.510 -0.267 0.000 1.024 266 N CA 1.206 54.051 53.050 -0.341 0.000 0.853 266 N CB -0.065 37.953 38.487 -0.780 0.000 1.008 266 N HN 0.186 nan 8.380 nan 0.000 0.424 267 L N 1.595 122.674 121.223 -0.240 0.000 2.017 267 L HA -0.110 4.224 4.340 -0.009 0.000 0.208 267 L C 2.618 179.356 176.870 -0.220 0.000 1.073 267 L CA 1.551 56.279 54.840 -0.188 0.000 0.745 267 L CB -1.091 40.889 42.059 -0.131 0.000 0.894 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 C N -0.053 119.042 119.300 -0.342 0.000 2.429 268 C HA -0.143 4.312 4.460 -0.009 0.000 0.277 268 C C 2.358 177.260 174.990 -0.147 0.000 1.262 268 C CA 0.831 59.689 59.018 -0.267 0.000 1.733 268 C CB -1.149 26.416 27.740 -0.291 0.000 2.010 268 C HN 0.591 nan 8.230 nan 0.000 0.483 269 D N 0.740 121.049 120.400 -0.152 0.000 2.117 269 D HA -0.107 4.527 4.640 -0.009 0.000 0.197 269 D C 2.179 178.431 176.300 -0.081 0.000 0.987 269 D CA 1.126 55.061 54.000 -0.108 0.000 0.829 269 D CB -0.432 40.295 40.800 -0.123 0.000 0.961 269 D HN 0.530 nan 8.370 nan 0.000 0.460 270 K N 0.285 120.632 120.400 -0.089 0.000 2.148 270 K HA -0.004 4.310 4.320 -0.009 0.000 0.204 270 K C 2.055 178.633 176.600 -0.036 0.000 1.050 270 K CA 0.612 56.866 56.287 -0.056 0.000 0.942 270 K CB 0.077 32.545 32.500 -0.054 0.000 0.724 270 K HN 0.046 nan 8.250 nan 0.000 0.446 271 R N -0.466 120.007 120.500 -0.045 0.000 2.275 271 R HA 0.001 4.335 4.340 -0.009 0.000 0.199 271 R C 1.008 177.299 176.300 -0.014 0.000 0.989 271 R CA 0.618 56.705 56.100 -0.023 0.000 1.016 271 R CB 0.253 30.538 30.300 -0.026 0.000 0.918 271 R HN 0.360 nan 8.270 nan 0.000 0.473 272 G N 1.770 110.556 108.800 -0.023 0.000 2.143 272 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.248 272 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.248 272 G C -0.492 174.407 174.900 -0.002 0.000 0.991 272 G CA 0.301 45.395 45.100 -0.011 0.000 0.689 272 G HN 0.375 nan 8.290 nan 0.000 0.522 273 D N 0.777 121.171 120.400 -0.009 0.000 2.380 273 D HA 0.489 5.123 4.640 -0.009 0.000 0.230 273 D C 1.534 177.848 176.300 0.023 0.000 1.154 273 D CA 0.215 54.222 54.000 0.013 0.000 0.859 273 D CB 0.666 41.469 40.800 0.005 0.000 1.045 273 D HN 0.284 nan 8.370 nan 0.000 0.495 274 S N 1.748 117.474 115.700 0.043 0.000 2.556 274 S HA 0.017 4.482 4.470 -0.009 0.000 0.216 274 S C 1.429 176.090 174.600 0.103 0.000 0.970 274 S CA 0.368 58.603 58.200 0.057 0.000 0.912 274 S CB -0.096 63.129 63.200 0.042 0.000 0.790 274 S HN 0.350 nan 8.310 nan 0.000 0.504 275 V N -2.769 117.220 119.914 0.124 0.000 3.484 275 V HA 0.280 4.395 4.120 -0.009 0.000 0.252 275 V C 1.988 178.223 176.094 0.234 0.000 1.282 275 V CA 0.674 63.070 62.300 0.160 0.000 1.104 275 V CB -0.603 31.294 31.823 0.124 0.000 0.868 275 V HN 0.322 nan 8.190 nan 0.000 0.457 276 S N 0.907 116.760 115.700 0.255 0.000 2.382 276 S HA -0.084 4.381 4.470 -0.009 0.000 0.228 276 S C 1.560 176.512 174.600 0.588 0.000 1.027 276 S CA 2.102 60.548 58.200 0.412 0.000 0.991 276 S CB -0.591 62.824 63.200 0.357 0.000 0.823 276 S HN 0.692 nan 8.310 nan 0.000 0.469 277 F N 2.881 123.035 119.950 0.340 0.000 2.069 277 F HA -0.193 4.324 4.527 -0.017 0.000 0.298 277 F C 1.929 178.080 175.800 0.586 0.000 1.113 277 F CA 1.755 60.066 58.000 0.518 0.000 1.214 277 F CB -0.365 38.792 39.000 0.261 0.000 0.978 277 F HN 0.105 nan 8.300 nan 0.000 0.474 278 D N 0.173 120.877 120.400 0.507 0.000 2.178 278 D HA -0.157 4.478 4.640 -0.009 0.000 0.202 278 D C 2.123 178.562 176.300 0.231 0.000 0.974 278 D CA 1.383 55.599 54.000 0.360 0.000 0.841 278 D CB -0.430 40.554 40.800 0.307 0.000 0.953 278 D HN 0.518 nan 8.370 nan 0.000 0.478 279 E N -0.597 119.746 120.200 0.237 0.000 2.153 279 E HA -0.173 4.171 4.350 -0.009 0.000 0.194 279 E C 1.568 178.156 176.600 -0.020 0.000 0.988 279 E CA 0.751 57.216 56.400 0.109 0.000 0.811 279 E CB -0.045 29.728 29.700 0.121 0.000 0.746 279 E HN 0.421 nan 8.360 nan 0.000 0.466 280 Y N -1.977 118.288 120.300 -0.058 0.000 2.476 280 Y HA -0.027 4.516 4.550 -0.012 0.000 0.283 280 Y C 1.280 176.799 175.900 -0.634 0.000 1.109 280 Y CA 0.490 58.364 58.100 -0.377 0.000 1.246 280 Y CB 0.212 38.348 38.460 -0.540 0.000 1.068 280 Y HN 0.073 nan 8.280 nan 0.000 0.552 281 W N -0.466 120.782 121.300 -0.088 0.000 3.058 281 W HA 0.186 4.845 4.660 -0.002 0.000 0.306 281 W C 0.583 177.177 176.519 0.125 0.000 1.188 281 W CA -0.297 56.992 57.345 -0.093 0.000 1.651 281 W CB 0.402 29.624 29.460 -0.397 0.000 1.051 281 W HN -0.473 nan 8.180 nan 0.000 0.592 282 K N 1.367 121.912 120.400 0.242 0.000 2.219 282 K HA 0.065 4.379 4.320 -0.009 0.000 0.258 282 K C 1.070 177.705 176.600 0.057 0.000 1.008 282 K CA 0.066 56.446 56.287 0.155 0.000 0.928 282 K CB 0.637 33.196 32.500 0.099 0.000 0.983 282 K HN 0.027 nan 8.250 nan 0.000 0.484 283 K N 0.953 121.361 120.400 0.014 0.000 2.152 283 K HA -0.170 4.144 4.320 -0.009 0.000 0.206 283 K C 0.857 177.433 176.600 -0.041 0.000 1.048 283 K CA 1.814 58.088 56.287 -0.021 0.000 0.933 283 K CB 0.079 32.559 32.500 -0.033 0.000 0.721 283 K HN 0.596 nan 8.250 nan 0.000 0.447 284 D N 0.149 120.529 120.400 -0.033 0.000 2.325 284 D HA -0.042 4.592 4.640 -0.009 0.000 0.234 284 D C 0.166 176.428 176.300 -0.063 0.000 1.122 284 D CA 0.013 53.988 54.000 -0.042 0.000 0.850 284 D CB 0.034 40.819 40.800 -0.026 0.000 0.921 284 D HN -0.170 nan 8.370 nan 0.000 0.513 285 S N 0.411 116.059 115.700 -0.086 0.000 2.549 285 S HA 0.102 4.566 4.470 -0.009 0.000 0.286 285 S C 1.291 175.792 174.600 -0.164 0.000 1.314 285 S CA 0.188 58.304 58.200 -0.140 0.000 1.062 285 S CB 0.678 63.759 63.200 -0.199 0.000 0.865 285 S HN 0.383 nan 8.310 nan 0.000 0.498 286 T N 2.012 116.456 114.554 -0.182 0.000 3.054 286 T HA 0.525 4.870 4.350 -0.009 0.000 0.255 286 T C 0.480 175.040 174.700 -0.232 0.000 1.035 286 T CA 0.064 62.063 62.100 -0.168 0.000 0.941 286 T CB 0.056 68.851 68.868 -0.122 0.000 1.026 286 T HN 0.694 nan 8.240 nan 0.000 0.533 287 A N 1.299 123.909 122.820 -0.351 0.000 2.304 287 A HA 0.592 4.906 4.320 -0.009 0.000 0.271 287 A C -0.041 177.317 177.584 -0.376 0.000 1.091 287 A CA -0.691 51.064 52.037 -0.470 0.000 0.812 287 A CB 0.452 18.887 19.000 -0.942 0.000 1.056 287 A HN 0.537 nan 8.150 nan 0.000 0.489 288 E N -0.441 119.571 120.200 -0.314 0.000 2.204 288 E HA 0.484 4.828 4.350 -0.009 0.000 0.276 288 E C -1.423 174.868 176.600 -0.514 0.000 0.974 288 E CA -0.592 55.578 56.400 -0.384 0.000 0.815 288 E CB 1.926 31.519 29.700 -0.178 0.000 1.119 288 E HN 0.415 nan 8.360 nan 0.000 0.393 289 L N 3.667 124.413 121.223 -0.795 0.000 2.376 289 L HA 0.432 4.766 4.340 -0.009 0.000 0.275 289 L C -1.963 174.331 176.870 -0.960 0.000 0.987 289 L CA -0.432 53.967 54.840 -0.736 0.000 0.828 289 L CB 0.590 42.240 42.059 -0.683 0.000 1.249 289 L HN 0.467 nan 8.230 nan 0.000 0.409 290 Y N 3.590 123.678 120.300 -0.354 0.000 2.462 290 Y HA 0.624 5.170 4.550 -0.007 0.000 0.346 290 Y C -0.401 175.234 175.900 -0.442 0.000 0.976 290 Y CA -0.812 56.991 58.100 -0.495 0.000 1.044 290 Y CB 1.987 40.191 38.460 -0.425 0.000 1.230 290 Y HN 0.461 nan 8.280 nan 0.000 0.455 291 H N 3.059 122.081 119.070 -0.080 0.000 2.589 291 H HA 0.318 4.867 4.556 -0.011 0.000 0.335 291 H C -1.476 173.820 175.328 -0.054 0.000 1.019 291 H CA -1.181 54.899 56.048 0.053 0.000 1.213 291 H CB 1.298 31.114 29.762 0.089 0.000 1.472 291 H HN 0.531 nan 8.280 nan 0.000 0.508 292 F N 4.521 124.605 119.950 0.222 0.000 2.391 292 F HA 0.324 4.845 4.527 -0.010 0.000 0.359 292 F C 0.906 176.812 175.800 0.177 0.000 1.122 292 F CA -0.522 57.598 58.000 0.200 0.000 1.120 292 F CB 0.579 39.689 39.000 0.183 0.000 1.142 292 F HN 0.396 nan 8.300 nan 0.000 0.483 293 I N -0.203 120.515 120.570 0.246 0.000 3.191 293 I HA 0.942 5.106 4.170 -0.009 0.000 0.313 293 I C -0.146 175.842 176.117 -0.214 0.000 1.193 293 I CA -1.238 60.133 61.300 0.119 0.000 0.968 293 I CB 1.910 39.957 38.000 0.078 0.000 1.262 293 I HN 0.522 nan 8.210 nan 0.000 0.456 294 G N 1.234 109.894 108.800 -0.232 0.000 2.451 294 G HA2 0.334 4.288 3.960 -0.009 0.000 0.303 294 G HA3 0.334 4.288 3.960 -0.009 0.000 0.303 294 G C 0.401 175.210 174.900 -0.152 0.000 1.166 294 G CA -0.687 44.125 45.100 -0.480 0.000 0.884 294 G HN 0.922 nan 8.290 nan 0.000 0.514 295 K N -0.125 120.197 120.400 -0.130 0.000 2.280 295 K HA -0.071 4.243 4.320 -0.009 0.000 0.202 295 K C 0.708 177.382 176.600 0.124 0.000 1.047 295 K CA 1.285 57.557 56.287 -0.026 0.000 0.942 295 K CB 0.134 32.561 32.500 -0.122 0.000 0.739 295 K HN 0.251 nan 8.250 nan 0.000 0.457 296 D N 1.629 122.153 120.400 0.208 0.000 2.310 296 D HA -0.053 4.581 4.640 -0.009 0.000 0.212 296 D C 1.568 178.023 176.300 0.260 0.000 0.965 296 D CA 0.876 55.032 54.000 0.260 0.000 0.879 296 D CB 0.084 41.057 40.800 0.288 0.000 0.921 296 D HN 0.615 nan 8.370 nan 0.000 0.510 297 I N -3.633 117.075 120.570 0.231 0.000 4.009 297 I HA 0.157 4.321 4.170 -0.009 0.000 0.331 297 I C 1.186 177.428 176.117 0.208 0.000 1.462 297 I CA -0.136 61.332 61.300 0.280 0.000 1.117 297 I CB 0.447 38.615 38.000 0.280 0.000 1.091 297 I HN -0.326 nan 8.210 nan 0.000 0.410 298 V N 1.011 121.026 119.914 0.168 0.000 2.392 298 V HA -0.305 3.809 4.120 -0.009 0.000 0.249 298 V C 2.373 178.477 176.094 0.016 0.000 1.059 298 V CA 2.237 64.625 62.300 0.147 0.000 1.051 298 V CB -0.908 31.053 31.823 0.230 0.000 0.658 298 V HN 0.621 nan 8.190 nan 0.000 0.455 299 Y N 0.247 120.311 120.300 -0.393 0.000 2.165 299 Y HA -0.245 4.298 4.550 -0.012 0.000 0.286 299 Y C 2.142 177.445 175.900 -0.995 0.000 1.155 299 Y CA 1.759 59.209 58.100 -1.083 0.000 1.164 299 Y CB -0.408 37.087 38.460 -1.608 0.000 0.978 299 Y HN 0.272 nan 8.280 nan 0.000 0.513 300 F N -1.224 118.441 119.950 -0.475 0.000 2.146 300 F HA -0.224 4.295 4.527 -0.013 0.000 0.298 300 F C 2.113 177.817 175.800 -0.159 0.000 1.096 300 F CA 0.855 58.596 58.000 -0.431 0.000 1.275 300 F CB -0.585 37.936 39.000 -0.798 0.000 1.008 300 F HN -0.005 nan 8.300 nan 0.000 0.480 301 L N -0.410 120.873 121.223 0.099 0.000 2.341 301 L HA -0.006 4.329 4.340 -0.009 0.000 0.214 301 L C 2.300 179.335 176.870 0.276 0.000 1.115 301 L CA 1.526 56.467 54.840 0.169 0.000 0.820 301 L CB -1.315 40.795 42.059 0.085 0.000 0.944 301 L HN 0.297 nan 8.230 nan 0.000 0.452 302 S N -2.045 113.741 115.700 0.143 0.000 2.497 302 S HA 0.139 4.603 4.470 -0.009 0.000 0.218 302 S C 1.625 176.316 174.600 0.150 0.000 1.023 302 S CA -0.144 58.209 58.200 0.255 0.000 0.913 302 S CB 0.385 63.676 63.200 0.151 0.000 0.800 302 S HN 0.284 nan 8.310 nan 0.000 0.505 303 L N -1.097 120.031 121.223 -0.158 0.000 2.670 303 L HA 0.433 4.767 4.340 -0.009 0.000 0.177 303 L C 2.155 178.990 176.870 -0.060 0.000 1.181 303 L CA 0.289 54.982 54.840 -0.246 0.000 0.856 303 L CB -0.624 40.961 42.059 -0.790 0.000 1.205 303 L HN 0.184 nan 8.230 nan 0.000 0.506 304 F N -0.229 119.649 119.950 -0.120 0.000 2.069 304 F HA -0.337 4.187 4.527 -0.005 0.000 0.298 304 F C 2.522 178.392 175.800 0.116 0.000 1.113 304 F CA 1.559 59.541 58.000 -0.030 0.000 1.214 304 F CB -0.404 38.368 39.000 -0.380 0.000 0.978 304 F HN 0.292 nan 8.300 nan 0.000 0.474 305 W N 2.804 124.178 121.300 0.124 0.000 2.332 305 W HA -0.173 4.477 4.660 -0.016 0.000 0.321 305 W C -1.085 175.420 176.519 -0.023 0.000 1.219 305 W CA 1.262 58.643 57.345 0.061 0.000 1.277 305 W CB -1.508 27.994 29.460 0.069 0.000 1.161 305 W HN -0.048 nan 8.180 nan 0.000 0.476 306 P HA -0.141 nan 4.420 nan 0.000 0.218 306 P C 1.502 178.602 177.300 -0.333 0.000 1.149 306 P CA 2.915 65.792 63.100 -0.371 0.000 0.817 306 P CB -0.472 30.984 31.700 -0.406 0.000 0.785 307 A N -0.868 121.793 122.820 -0.265 0.000 1.898 307 A HA -0.172 4.143 4.320 -0.009 0.000 0.216 307 A C 2.182 179.380 177.584 -0.643 0.000 1.181 307 A CA 1.599 53.250 52.037 -0.644 0.000 0.620 307 A CB -1.379 17.344 19.000 -0.461 0.000 0.819 307 A HN 0.059 nan 8.150 nan 0.000 0.442 308 M N -0.635 118.756 119.600 -0.348 0.000 2.080 308 M HA -0.135 4.339 4.480 -0.009 0.000 0.260 308 M C 2.209 178.379 176.300 -0.216 0.000 1.068 308 M CA 1.438 56.519 55.300 -0.364 0.000 1.109 308 M CB -0.717 31.762 32.600 -0.202 0.000 1.342 308 M HN 0.399 nan 8.290 nan 0.000 0.405 309 L N -0.376 120.668 121.223 -0.298 0.000 2.017 309 L HA -0.217 4.117 4.340 -0.009 0.000 0.208 309 L C 2.460 179.300 176.870 -0.049 0.000 1.073 309 L CA 1.365 56.088 54.840 -0.195 0.000 0.745 309 L CB -0.676 41.123 42.059 -0.434 0.000 0.894 309 L HN 0.273 nan 8.230 nan 0.000 0.432 310 E N 0.555 120.679 120.200 -0.126 0.000 2.058 310 E HA -0.193 4.151 4.350 -0.009 0.000 0.194 310 E C 2.103 178.787 176.600 0.140 0.000 0.997 310 E CA 1.526 57.929 56.400 0.005 0.000 0.801 310 E CB -0.367 29.365 29.700 0.054 0.000 0.746 310 E HN 0.357 nan 8.360 nan 0.000 0.450 311 G N -0.863 108.014 108.800 0.128 0.000 2.559 311 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.216 311 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.216 311 G C 1.229 176.325 174.900 0.327 0.000 1.126 311 G CA 0.955 46.258 45.100 0.339 0.000 0.778 311 G HN 0.367 nan 8.290 nan 0.000 0.543 312 S N -0.997 114.816 115.700 0.189 0.000 2.663 312 S HA 0.220 4.684 4.470 -0.009 0.000 0.243 312 S C 0.614 175.193 174.600 -0.035 0.000 1.009 312 S CA 0.048 58.343 58.200 0.157 0.000 0.988 312 S CB -0.047 63.308 63.200 0.258 0.000 0.896 312 S HN 0.221 nan 8.310 nan 0.000 0.502 313 N N 0.124 118.806 118.700 -0.029 0.000 2.754 313 N HA -0.145 4.589 4.740 -0.009 0.000 0.248 313 N C -1.181 174.140 175.510 -0.315 0.000 1.093 313 N CA 0.596 53.552 53.050 -0.157 0.000 0.699 313 N CB -1.972 36.397 38.487 -0.197 0.000 1.016 313 N HN 0.655 nan 8.380 nan 0.000 0.552 314 F N -0.212 119.745 119.950 0.012 0.000 2.556 314 F HA 0.578 5.086 4.527 -0.031 0.000 0.327 314 F C 1.090 176.864 175.800 -0.044 0.000 1.059 314 F CA -1.205 56.810 58.000 0.026 0.000 0.953 314 F CB 0.972 40.003 39.000 0.051 0.000 1.227 314 F HN -0.043 nan 8.300 nan 0.000 0.478 315 R N 1.123 121.735 120.500 0.187 0.000 2.679 315 R HA 0.420 4.755 4.340 -0.009 0.000 0.269 315 R C -1.298 174.925 176.300 -0.128 0.000 1.076 315 R CA -0.494 55.587 56.100 -0.031 0.000 1.160 315 R CB 0.208 30.441 30.300 -0.112 0.000 1.054 315 R HN 0.527 nan 8.270 nan 0.000 0.507 316 K N 1.171 121.419 120.400 -0.253 0.000 2.211 316 K HA 0.445 4.759 4.320 -0.009 0.000 0.237 316 K C -2.374 174.007 176.600 -0.365 0.000 1.002 316 K CA -2.262 53.797 56.287 -0.381 0.000 0.885 316 K CB 1.078 33.275 32.500 -0.506 0.000 1.136 316 K HN 0.456 nan 8.250 nan 0.000 0.448 317 P HA 0.007 nan 4.420 nan 0.000 0.265 317 P C -0.231 176.948 177.300 -0.202 0.000 1.193 317 P CA 0.345 63.319 63.100 -0.209 0.000 0.765 317 P CB 0.723 32.480 31.700 0.095 0.000 0.823 318 S N 0.987 116.481 115.700 -0.343 0.000 2.387 318 S HA -0.037 4.428 4.470 -0.009 0.000 0.226 318 S C 0.844 175.428 174.600 -0.026 0.000 1.026 318 S CA 1.173 59.215 58.200 -0.265 0.000 0.972 318 S CB -0.366 62.477 63.200 -0.595 0.000 0.814 318 S HN 0.579 nan 8.310 nan 0.000 0.477 319 N N -0.909 117.726 118.700 -0.108 0.000 3.127 319 N HA 0.374 5.108 4.740 -0.009 0.000 0.239 319 N C -2.213 173.114 175.510 -0.304 0.000 1.407 319 N CA -0.443 52.560 53.050 -0.079 0.000 0.891 319 N CB 0.860 39.274 38.487 -0.123 0.000 1.447 319 N HN -0.011 nan 8.380 nan 0.000 0.507 320 L N 1.586 122.619 121.223 -0.316 0.000 2.362 320 L HA 0.573 4.907 4.340 -0.009 0.000 0.275 320 L C -0.795 175.842 176.870 -0.387 0.000 0.998 320 L CA -0.665 54.002 54.840 -0.288 0.000 0.820 320 L CB 1.548 43.591 42.059 -0.026 0.000 1.270 320 L HN 0.442 nan 8.230 nan 0.000 0.415 321 F N 2.889 122.638 119.950 -0.336 0.000 2.347 321 F HA 0.449 4.972 4.527 -0.007 0.000 0.366 321 F C -0.028 175.612 175.800 -0.267 0.000 1.107 321 F CA -1.119 56.594 58.000 -0.477 0.000 1.058 321 F CB 1.780 40.134 39.000 -1.076 0.000 1.236 321 F HN 0.089 nan 8.300 nan 0.000 0.456 322 V N 2.941 122.842 119.914 -0.020 0.000 2.472 322 V HA 0.324 4.439 4.120 -0.009 0.000 0.290 322 V C -0.288 175.766 176.094 -0.068 0.000 1.037 322 V CA -0.716 61.535 62.300 -0.082 0.000 0.908 322 V CB 1.225 32.980 31.823 -0.114 0.000 0.985 322 V HN 0.747 nan 8.190 nan 0.000 0.454 323 H N 1.692 120.758 119.070 -0.007 0.000 2.710 323 H HA 0.880 5.431 4.556 -0.009 0.000 0.361 323 H C 0.195 175.493 175.328 -0.051 0.000 1.175 323 H CA -0.292 55.733 56.048 -0.039 0.000 1.206 323 H CB 1.426 31.179 29.762 -0.015 0.000 1.750 323 H HN 0.713 nan 8.280 nan 0.000 0.553 324 G N -0.474 108.380 108.800 0.090 0.000 2.510 324 G HA2 0.257 4.211 3.960 -0.009 0.000 0.280 324 G HA3 0.257 4.211 3.960 -0.009 0.000 0.280 324 G C -0.841 174.180 174.900 0.201 0.000 1.386 324 G CA -1.073 44.010 45.100 -0.028 0.000 1.047 324 G HN 0.617 nan 8.290 nan 0.000 0.527 325 Y N -1.633 118.717 120.300 0.083 0.000 2.298 325 Y HA 0.371 4.915 4.550 -0.010 0.000 0.329 325 Y C 0.451 176.373 175.900 0.037 0.000 1.293 325 Y CA -0.966 57.179 58.100 0.076 0.000 1.388 325 Y CB 1.394 39.885 38.460 0.052 0.000 1.309 325 Y HN 0.034 nan 8.280 nan 0.000 0.544 326 V N 1.806 121.839 119.914 0.198 0.000 2.370 326 V HA 0.233 4.348 4.120 -0.009 0.000 0.283 326 V C 0.028 176.187 176.094 0.110 0.000 1.023 326 V CA -0.677 61.678 62.300 0.093 0.000 0.857 326 V CB 1.180 33.022 31.823 0.032 0.000 0.985 326 V HN 0.879 nan 8.190 nan 0.000 0.443 327 T N 2.185 116.808 114.554 0.116 0.000 2.945 327 T HA 0.802 5.146 4.350 -0.009 0.000 0.286 327 T C -0.649 174.111 174.700 0.099 0.000 1.025 327 T CA -0.790 61.372 62.100 0.103 0.000 1.039 327 T CB 1.980 70.910 68.868 0.104 0.000 1.068 327 T HN 0.267 nan 8.240 nan 0.000 0.497 328 V N 2.811 122.773 119.914 0.081 0.000 2.444 328 V HA 0.416 4.530 4.120 -0.009 0.000 0.294 328 V C -0.207 175.926 176.094 0.066 0.000 1.022 328 V CA -0.996 61.345 62.300 0.068 0.000 0.850 328 V CB 1.000 32.857 31.823 0.058 0.000 0.992 328 V HN 1.050 nan 8.190 nan 0.000 0.426 329 N N 3.916 122.656 118.700 0.068 0.000 2.735 329 N HA -0.215 4.520 4.740 -0.009 0.000 0.248 329 N C 1.177 176.729 175.510 0.069 0.000 1.083 329 N CA 1.698 54.789 53.050 0.068 0.000 0.703 329 N CB -1.158 37.363 38.487 0.058 0.000 1.005 329 N HN 1.554 nan 8.380 nan 0.000 0.550 330 G N -2.578 106.269 108.800 0.079 0.000 2.225 330 G HA2 -0.085 3.869 3.960 -0.009 0.000 0.254 330 G HA3 -0.085 3.869 3.960 -0.009 0.000 0.254 330 G C 0.186 175.127 174.900 0.068 0.000 0.988 330 G CA 0.880 46.024 45.100 0.073 0.000 0.625 330 G HN 1.282 nan 8.290 nan 0.000 0.527 331 A N -0.368 122.491 122.820 0.064 0.000 2.386 331 A HA 0.804 5.118 4.320 -0.009 0.000 0.308 331 A C 0.335 177.955 177.584 0.060 0.000 1.128 331 A CA 0.378 52.449 52.037 0.058 0.000 0.789 331 A CB 1.047 20.075 19.000 0.046 0.000 1.325 331 A HN 0.809 nan 8.150 nan 0.000 0.437 332 K N 1.178 121.608 120.400 0.050 0.000 2.518 332 K HA 0.120 4.434 4.320 -0.009 0.000 0.276 332 K C -0.107 176.516 176.600 0.037 0.000 0.974 332 K CA 0.189 56.496 56.287 0.034 0.000 0.986 332 K CB 0.074 32.576 32.500 0.003 0.000 0.901 332 K HN 0.691 nan 8.250 nan 0.000 0.497 333 M N 2.504 122.134 119.600 0.051 0.000 2.261 333 M HA -0.084 4.390 4.480 -0.009 0.000 0.350 333 M C 0.270 176.617 176.300 0.078 0.000 1.343 333 M CA 0.752 56.114 55.300 0.103 0.000 1.003 333 M CB 0.573 33.293 32.600 0.200 0.000 1.848 333 M HN 0.533 nan 8.290 nan 0.000 0.456 334 S N 2.688 118.440 115.700 0.086 0.000 2.552 334 S HA 0.308 4.772 4.470 -0.009 0.000 0.314 334 S C 0.633 175.276 174.600 0.072 0.000 1.099 334 S CA -0.858 57.367 58.200 0.041 0.000 1.070 334 S CB 1.110 64.328 63.200 0.030 0.000 0.998 334 S HN 0.763 nan 8.310 nan 0.000 0.474 335 K N 2.191 122.602 120.400 0.017 0.000 2.057 335 K HA -0.083 4.232 4.320 -0.009 0.000 0.207 335 K C 2.285 178.911 176.600 0.043 0.000 1.049 335 K CA 1.683 57.999 56.287 0.048 0.000 0.931 335 K CB -0.221 32.246 32.500 -0.054 0.000 0.714 335 K HN 0.783 nan 8.250 nan 0.000 0.440 336 S N 1.112 116.821 115.700 0.014 0.000 2.399 336 S HA -0.123 4.341 4.470 -0.009 0.000 0.231 336 S C 1.853 176.470 174.600 0.027 0.000 1.022 336 S CA 0.818 59.028 58.200 0.016 0.000 0.983 336 S CB -0.184 63.018 63.200 0.003 0.000 0.803 336 S HN 0.246 nan 8.310 nan 0.000 0.480 337 R N 0.780 121.301 120.500 0.035 0.000 2.297 337 R HA 0.250 4.584 4.340 -0.009 0.000 0.197 337 R C 1.409 177.738 176.300 0.049 0.000 0.943 337 R CA 0.405 56.528 56.100 0.039 0.000 1.038 337 R CB -0.246 30.078 30.300 0.039 0.000 0.957 337 R HN 0.605 nan 8.270 nan 0.000 0.484 338 G N 1.379 110.218 108.800 0.065 0.000 2.176 338 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.252 338 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.252 338 G C 0.687 175.636 174.900 0.082 0.000 1.024 338 G CA 0.812 45.956 45.100 0.073 0.000 0.755 338 G HN 0.456 nan 8.290 nan 0.000 0.507 339 T N -2.977 111.638 114.554 0.102 0.000 3.069 339 T HA 0.439 4.783 4.350 -0.009 0.000 0.252 339 T C 0.703 175.484 174.700 0.135 0.000 1.053 339 T CA 0.147 62.306 62.100 0.097 0.000 0.964 339 T CB 0.230 69.146 68.868 0.080 0.000 1.005 339 T HN 0.769 nan 8.240 nan 0.000 0.532 340 F N 3.033 122.989 119.950 0.011 0.000 2.423 340 F HA 0.582 5.103 4.527 -0.010 0.000 0.356 340 F C -0.615 175.213 175.800 0.047 0.000 1.170 340 F CA -2.596 55.402 58.000 -0.004 0.000 1.163 340 F CB -0.252 38.736 39.000 -0.021 0.000 1.318 340 F HN 0.058 nan 8.300 nan 0.000 0.569 341 I N 6.330 126.757 120.570 -0.239 0.000 2.354 341 I HA 0.263 4.427 4.170 -0.009 0.000 0.292 341 I C -0.072 175.937 176.117 -0.181 0.000 0.989 341 I CA -0.813 60.413 61.300 -0.123 0.000 1.188 341 I CB 1.337 39.379 38.000 0.070 0.000 1.342 341 I HN 0.389 nan 8.210 nan 0.000 0.457 342 K N 3.864 124.209 120.400 -0.093 0.000 2.185 342 K HA 0.398 4.712 4.320 -0.009 0.000 0.271 342 K C 0.961 177.629 176.600 0.114 0.000 1.013 342 K CA -0.277 55.993 56.287 -0.028 0.000 0.943 342 K CB 1.324 33.829 32.500 0.009 0.000 0.998 342 K HN 0.741 nan 8.250 nan 0.000 0.468 343 A N 1.617 124.490 122.820 0.089 0.000 1.933 343 A HA -0.195 4.119 4.320 -0.009 0.000 0.218 343 A C 2.137 179.943 177.584 0.369 0.000 1.175 343 A CA 2.167 54.342 52.037 0.230 0.000 0.628 343 A CB -0.728 18.296 19.000 0.039 0.000 0.814 343 A HN 0.827 nan 8.150 nan 0.000 0.444 344 S N -0.917 114.896 115.700 0.187 0.000 2.368 344 S HA -0.150 4.314 4.470 -0.009 0.000 0.225 344 S C 1.857 176.557 174.600 0.166 0.000 1.030 344 S CA 1.906 60.194 58.200 0.146 0.000 0.999 344 S CB -1.192 62.048 63.200 0.065 0.000 0.844 344 S HN 0.479 nan 8.310 nan 0.000 0.459 345 T N 1.330 115.994 114.554 0.184 0.000 2.777 345 T HA -0.090 4.255 4.350 -0.009 0.000 0.266 345 T C 1.342 176.227 174.700 0.308 0.000 1.040 345 T CA 1.166 63.388 62.100 0.204 0.000 1.141 345 T CB -0.588 68.385 68.868 0.174 0.000 0.868 345 T HN 0.627 nan 8.240 nan 0.000 0.444 346 W N 2.094 123.511 121.300 0.196 0.000 2.318 346 W HA -0.154 4.501 4.660 -0.009 0.000 0.313 346 W C 1.536 178.184 176.519 0.216 0.000 1.221 346 W CA 1.124 58.622 57.345 0.255 0.000 1.266 346 W CB -0.705 28.947 29.460 0.320 0.000 1.150 346 W HN 0.256 nan 8.180 nan 0.000 0.496 347 L N 1.204 122.604 121.223 0.294 0.000 2.353 347 L HA -0.236 4.098 4.340 -0.009 0.000 0.220 347 L C 1.974 178.789 176.870 -0.092 0.000 1.133 347 L CA 0.866 55.738 54.840 0.054 0.000 0.798 347 L CB -0.918 41.139 42.059 -0.004 0.000 0.922 347 L HN -0.019 nan 8.230 nan 0.000 0.445 348 N N -1.086 117.544 118.700 -0.117 0.000 2.409 348 N HA -0.096 4.638 4.740 -0.009 0.000 0.179 348 N C 1.605 176.771 175.510 -0.573 0.000 1.032 348 N CA 0.952 53.816 53.050 -0.311 0.000 0.898 348 N CB 0.024 38.300 38.487 -0.352 0.000 0.971 348 N HN 0.513 nan 8.380 nan 0.000 0.441 349 H N -1.843 116.972 119.070 -0.425 0.000 2.545 349 H HA 0.233 4.783 4.556 -0.010 0.000 0.283 349 H C 0.052 174.740 175.328 -1.066 0.000 0.997 349 H CA 0.345 55.931 56.048 -0.769 0.000 1.269 349 H CB 0.675 29.876 29.762 -0.936 0.000 1.451 349 H HN 0.030 nan 8.280 nan 0.000 0.508 350 F N 1.313 121.027 119.950 -0.392 0.000 2.640 350 F HA 0.197 4.718 4.527 -0.010 0.000 0.324 350 F C 0.052 175.779 175.800 -0.121 0.000 1.077 350 F CA -1.397 56.422 58.000 -0.303 0.000 0.965 350 F CB 1.335 40.041 39.000 -0.489 0.000 1.351 350 F HN -0.040 nan 8.300 nan 0.000 0.487 351 D N 0.649 121.218 120.400 0.281 0.000 2.423 351 D HA 0.361 4.995 4.640 -0.009 0.000 0.255 351 D C 0.685 177.206 176.300 0.368 0.000 1.174 351 D CA -0.328 53.797 54.000 0.209 0.000 1.008 351 D CB 0.930 41.817 40.800 0.145 0.000 1.101 351 D HN 0.557 nan 8.370 nan 0.000 0.516 352 A N 0.266 123.177 122.820 0.152 0.000 1.929 352 A HA -0.150 4.164 4.320 -0.009 0.000 0.216 352 A C 1.669 179.461 177.584 0.346 0.000 1.176 352 A CA 1.326 53.431 52.037 0.114 0.000 0.628 352 A CB -0.624 18.316 19.000 -0.101 0.000 0.816 352 A HN 0.573 nan 8.150 nan 0.000 0.444 353 D N 0.459 121.054 120.400 0.325 0.000 2.158 353 D HA -0.164 4.471 4.640 -0.009 0.000 0.197 353 D C 2.487 179.039 176.300 0.420 0.000 0.995 353 D CA 1.846 56.052 54.000 0.344 0.000 0.846 353 D CB -0.320 40.689 40.800 0.348 0.000 0.941 353 D HN 0.584 nan 8.370 nan 0.000 0.456 354 S N 0.311 116.337 115.700 0.543 0.000 2.359 354 S HA -0.178 4.286 4.470 -0.009 0.000 0.224 354 S C 2.035 177.036 174.600 0.668 0.000 1.035 354 S CA 0.796 59.367 58.200 0.618 0.000 1.018 354 S CB -0.644 62.983 63.200 0.712 0.000 0.876 354 S HN 0.216 nan 8.310 nan 0.000 0.448 355 L N 1.755 123.289 121.223 0.518 0.000 2.072 355 L HA 0.160 4.494 4.340 -0.009 0.000 0.205 355 L C 2.674 179.536 176.870 -0.014 0.000 1.079 355 L CA 1.420 56.249 54.840 -0.018 0.000 0.752 355 L CB -0.605 41.105 42.059 -0.582 0.000 0.906 355 L HN 0.196 nan 8.230 nan 0.000 0.436 356 R N -1.794 118.825 120.500 0.198 0.000 2.083 356 R HA -0.247 4.087 4.340 -0.009 0.000 0.237 356 R C 2.271 178.715 176.300 0.240 0.000 1.137 356 R CA 2.046 58.280 56.100 0.223 0.000 0.951 356 R CB -0.857 29.590 30.300 0.244 0.000 0.851 356 R HN 0.412 nan 8.270 nan 0.000 0.434 357 Y N 0.266 120.679 120.300 0.188 0.000 2.145 357 Y HA -0.306 4.238 4.550 -0.009 0.000 0.286 357 Y C 2.173 178.197 175.900 0.207 0.000 1.145 357 Y CA 1.446 59.647 58.100 0.168 0.000 1.148 357 Y CB -0.631 37.906 38.460 0.127 0.000 0.981 357 Y HN 0.051 nan 8.280 nan 0.000 0.507 358 Y N -0.456 119.885 120.300 0.069 0.000 2.128 358 Y HA -0.354 4.190 4.550 -0.010 0.000 0.284 358 Y C 2.319 178.257 175.900 0.063 0.000 1.154 358 Y CA 2.203 60.322 58.100 0.032 0.000 1.149 358 Y CB -0.950 37.658 38.460 0.248 0.000 0.976 358 Y HN 0.280 nan 8.280 nan 0.000 0.505 359 Y N -0.945 119.455 120.300 0.166 0.000 2.145 359 Y HA -0.316 4.229 4.550 -0.009 0.000 0.286 359 Y C 2.563 178.477 175.900 0.023 0.000 1.145 359 Y CA 1.115 59.265 58.100 0.084 0.000 1.148 359 Y CB -0.508 37.998 38.460 0.077 0.000 0.981 359 Y HN 0.075 nan 8.280 nan 0.000 0.507 360 T N -0.010 114.666 114.554 0.204 0.000 2.759 360 T HA -0.228 4.116 4.350 -0.009 0.000 0.269 360 T C 2.003 176.744 174.700 0.067 0.000 1.042 360 T CA 1.136 63.360 62.100 0.206 0.000 1.140 360 T CB -0.455 68.479 68.868 0.109 0.000 0.864 360 T HN 0.459 nan 8.240 nan 0.000 0.455 361 A N 1.163 123.848 122.820 -0.226 0.000 2.067 361 A HA -0.058 4.257 4.320 -0.009 0.000 0.219 361 A C 2.221 179.696 177.584 -0.181 0.000 1.158 361 A CA 1.109 52.966 52.037 -0.299 0.000 0.661 361 A CB -0.129 18.517 19.000 -0.590 0.000 0.801 361 A HN 0.215 nan 8.150 nan 0.000 0.452 362 K N -0.852 119.460 120.400 -0.146 0.000 2.352 362 K HA 0.305 4.620 4.320 -0.009 0.000 0.194 362 K C 0.344 176.928 176.600 -0.027 0.000 1.038 362 K CA -0.056 56.175 56.287 -0.093 0.000 1.023 362 K CB -0.141 32.309 32.500 -0.083 0.000 0.840 362 K HN 0.426 nan 8.250 nan 0.000 0.519 363 L N 1.833 123.072 121.223 0.026 0.000 2.452 363 L HA 0.012 4.347 4.340 -0.009 0.000 0.267 363 L C 0.868 177.708 176.870 -0.050 0.000 1.188 363 L CA 0.031 54.866 54.840 -0.009 0.000 0.821 363 L CB 0.791 42.866 42.059 0.026 0.000 1.102 363 L HN 0.136 nan 8.230 nan 0.000 0.470 364 S N -1.109 114.510 115.700 -0.135 0.000 2.819 364 S HA 0.273 4.737 4.470 -0.009 0.000 0.299 364 S C 0.320 174.788 174.600 -0.221 0.000 1.192 364 S CA -0.029 58.081 58.200 -0.150 0.000 0.847 364 S CB 1.272 64.410 63.200 -0.104 0.000 1.224 364 S HN 0.549 nan 8.310 nan 0.000 0.537 365 S N -0.340 115.242 115.700 -0.196 0.000 2.603 365 S HA 0.256 4.720 4.470 -0.009 0.000 0.220 365 S C 0.643 175.141 174.600 -0.169 0.000 0.967 365 S CA -0.581 57.488 58.200 -0.218 0.000 0.920 365 S CB -0.493 62.591 63.200 -0.193 0.000 0.773 365 S HN 0.607 nan 8.310 nan 0.000 0.529 366 R N 0.888 121.305 120.500 -0.139 0.000 2.549 366 R HA 0.479 4.813 4.340 -0.009 0.000 0.259 366 R C 1.141 177.375 176.300 -0.111 0.000 1.095 366 R CA -0.330 55.699 56.100 -0.119 0.000 1.148 366 R CB 0.419 30.658 30.300 -0.103 0.000 1.181 366 R HN 0.420 nan 8.270 nan 0.000 0.571 367 I N -2.087 118.415 120.570 -0.113 0.000 3.904 367 I HA 0.199 4.363 4.170 -0.009 0.000 0.333 367 I C -0.524 175.520 176.117 -0.121 0.000 1.361 367 I CA -0.411 60.819 61.300 -0.117 0.000 1.116 367 I CB 0.062 37.975 38.000 -0.146 0.000 1.028 367 I HN 0.148 nan 8.210 nan 0.000 0.398 368 D N 2.926 123.266 120.400 -0.100 0.000 2.400 368 D HA 0.051 4.685 4.640 -0.009 0.000 0.238 368 D C -0.130 176.130 176.300 -0.067 0.000 1.157 368 D CA 0.315 54.261 54.000 -0.089 0.000 0.889 368 D CB 0.780 41.539 40.800 -0.067 0.000 1.199 368 D HN 0.207 nan 8.370 nan 0.000 0.436 369 D N 0.483 120.849 120.400 -0.057 0.000 2.400 369 D HA 0.108 4.743 4.640 -0.009 0.000 0.238 369 D C 0.259 176.570 176.300 0.018 0.000 1.157 369 D CA 0.120 54.120 54.000 -0.002 0.000 0.889 369 D CB 0.804 41.628 40.800 0.041 0.000 1.199 369 D HN 0.135 nan 8.370 nan 0.000 0.436 370 I N 1.670 122.260 120.570 0.033 0.000 2.362 370 I HA 0.140 4.304 4.170 -0.009 0.000 0.289 370 I C 0.034 176.214 176.117 0.106 0.000 0.994 370 I CA -0.645 60.678 61.300 0.038 0.000 1.158 370 I CB 1.236 39.207 38.000 -0.047 0.000 1.315 370 I HN 0.193 nan 8.210 nan 0.000 0.451 371 D N 5.901 126.392 120.400 0.152 0.000 2.280 371 D HA 0.315 4.950 4.640 -0.009 0.000 0.236 371 D C -0.728 175.761 176.300 0.315 0.000 1.082 371 D CA -0.390 53.724 54.000 0.190 0.000 0.834 371 D CB 1.243 42.134 40.800 0.152 0.000 1.100 371 D HN 0.282 nan 8.370 nan 0.000 0.486 372 L N 5.326 126.693 121.223 0.240 0.000 2.315 372 L HA 0.352 4.686 4.340 -0.009 0.000 0.278 372 L C -0.642 176.245 176.870 0.029 0.000 1.088 372 L CA -0.374 54.539 54.840 0.122 0.000 0.899 372 L CB 0.021 42.077 42.059 -0.004 0.000 1.277 372 L HN 0.341 nan 8.230 nan 0.000 0.431 373 N N 4.583 123.342 118.700 0.098 0.000 2.406 373 N HA 0.097 4.831 4.740 -0.009 0.000 0.251 373 N C 0.964 176.493 175.510 0.032 0.000 1.069 373 N CA -0.151 52.957 53.050 0.096 0.000 0.947 373 N CB 0.956 39.546 38.487 0.172 0.000 1.111 373 N HN 0.752 nan 8.380 nan 0.000 0.497 374 L N 2.571 123.810 121.223 0.025 0.000 2.079 374 L HA -0.147 4.187 4.340 -0.009 0.000 0.210 374 L C 2.188 179.141 176.870 0.139 0.000 1.081 374 L CA 1.037 55.911 54.840 0.057 0.000 0.752 374 L CB -0.173 41.917 42.059 0.052 0.000 0.896 374 L HN 0.559 nan 8.230 nan 0.000 0.433 375 E N 0.024 120.293 120.200 0.114 0.000 2.072 375 E HA -0.258 4.087 4.350 -0.009 0.000 0.191 375 E C 1.716 178.395 176.600 0.132 0.000 0.985 375 E CA 1.603 58.071 56.400 0.113 0.000 0.801 375 E CB -0.152 29.603 29.700 0.092 0.000 0.750 375 E HN 0.482 nan 8.360 nan 0.000 0.452 376 D N -0.136 120.364 120.400 0.166 0.000 2.178 376 D HA -0.154 4.481 4.640 -0.009 0.000 0.202 376 D C 1.801 178.285 176.300 0.307 0.000 0.974 376 D CA 0.479 54.619 54.000 0.234 0.000 0.841 376 D CB -0.166 40.818 40.800 0.306 0.000 0.953 376 D HN 0.061 nan 8.370 nan 0.000 0.478 377 F N 0.478 120.434 119.950 0.011 0.000 2.095 377 F HA -0.184 4.337 4.527 -0.009 0.000 0.298 377 F C 1.989 177.808 175.800 0.032 0.000 1.104 377 F CA 1.236 59.153 58.000 -0.139 0.000 1.232 377 F CB -0.618 38.108 39.000 -0.456 0.000 0.987 377 F HN -0.100 nan 8.300 nan 0.000 0.475 378 V N 0.767 120.602 119.914 -0.131 0.000 2.295 378 V HA -0.299 3.816 4.120 -0.009 0.000 0.246 378 V C 2.553 178.590 176.094 -0.095 0.000 1.049 378 V CA 2.094 64.278 62.300 -0.195 0.000 1.024 378 V CB -0.795 31.026 31.823 -0.002 0.000 0.648 378 V HN 0.373 nan 8.190 nan 0.000 0.447 379 Q N -0.240 119.567 119.800 0.011 0.000 2.050 379 Q HA -0.222 4.113 4.340 -0.009 0.000 0.202 379 Q C 2.384 178.416 176.000 0.054 0.000 0.980 379 Q CA 1.798 57.626 55.803 0.042 0.000 0.840 379 Q CB -0.458 28.325 28.738 0.076 0.000 0.898 379 Q HN 0.567 nan 8.270 nan 0.000 0.424 380 R N 0.160 120.727 120.500 0.110 0.000 2.075 380 R HA -0.080 4.254 4.340 -0.009 0.000 0.232 380 R C 2.299 178.676 176.300 0.128 0.000 1.126 380 R CA 1.017 57.217 56.100 0.167 0.000 0.963 380 R CB 0.015 30.492 30.300 0.294 0.000 0.858 380 R HN 0.065 nan 8.270 nan 0.000 0.435 381 V N 1.832 121.758 119.914 0.020 0.000 2.295 381 V HA -0.255 3.859 4.120 -0.009 0.000 0.246 381 V C 1.843 177.895 176.094 -0.070 0.000 1.049 381 V CA 1.877 64.138 62.300 -0.065 0.000 1.024 381 V CB -0.561 31.108 31.823 -0.256 0.000 0.648 381 V HN 0.414 nan 8.190 nan 0.000 0.447 382 N N 0.487 119.160 118.700 -0.045 0.000 2.142 382 N HA -0.091 4.644 4.740 -0.009 0.000 0.186 382 N C 1.862 177.369 175.510 -0.005 0.000 1.023 382 N CA 1.675 54.721 53.050 -0.006 0.000 0.852 382 N CB -0.498 37.989 38.487 0.001 0.000 0.998 382 N HN 0.488 nan 8.380 nan 0.000 0.424 383 A N 1.063 123.887 122.820 0.006 0.000 1.873 383 A HA -0.105 4.209 4.320 -0.009 0.000 0.215 383 A C 1.745 179.331 177.584 0.002 0.000 1.186 383 A CA 1.561 53.608 52.037 0.017 0.000 0.616 383 A CB -0.288 18.736 19.000 0.039 0.000 0.823 383 A HN 0.120 nan 8.150 nan 0.000 0.442 384 D N -0.328 120.062 120.400 -0.017 0.000 2.144 384 D HA -0.014 4.620 4.640 -0.009 0.000 0.207 384 D C 1.952 178.133 176.300 -0.198 0.000 0.970 384 D CA 0.788 54.748 54.000 -0.067 0.000 0.853 384 D CB -0.215 40.580 40.800 -0.009 0.000 1.007 384 D HN 0.288 nan 8.370 nan 0.000 0.469 385 I N 0.771 121.138 120.570 -0.337 0.000 2.206 385 I HA -0.119 4.046 4.170 -0.009 0.000 0.239 385 I C 2.506 178.498 176.117 -0.208 0.000 1.078 385 I CA 0.675 61.725 61.300 -0.417 0.000 1.367 385 I CB -1.071 36.496 38.000 -0.722 0.000 1.078 385 I HN -0.109 nan 8.210 nan 0.000 0.413 386 V N 1.408 121.262 119.914 -0.101 0.000 2.283 386 V HA -0.178 3.936 4.120 -0.009 0.000 0.243 386 V C 2.049 178.150 176.094 0.012 0.000 1.039 386 V CA 1.654 63.962 62.300 0.014 0.000 1.016 386 V CB -0.672 31.195 31.823 0.073 0.000 0.650 386 V HN 0.437 nan 8.190 nan 0.000 0.449 387 N N -0.613 118.089 118.700 0.003 0.000 2.424 387 N HA 0.012 4.746 4.740 -0.009 0.000 0.178 387 N C 1.621 177.150 175.510 0.032 0.000 1.060 387 N CA 0.606 53.667 53.050 0.017 0.000 0.901 387 N CB 0.378 38.874 38.487 0.015 0.000 0.979 387 N HN 0.536 nan 8.380 nan 0.000 0.451 388 K N -0.010 120.406 120.400 0.027 0.000 2.266 388 K HA 0.155 4.470 4.320 -0.009 0.000 0.209 388 K C 1.934 178.588 176.600 0.091 0.000 1.065 388 K CA 0.273 56.595 56.287 0.058 0.000 0.946 388 K CB 0.182 32.710 32.500 0.047 0.000 1.069 388 K HN -0.161 nan 8.250 nan 0.000 0.472 389 V N 1.419 121.372 119.914 0.066 0.000 2.256 389 V HA -0.155 3.960 4.120 -0.009 0.000 0.240 389 V C 2.252 178.492 176.094 0.243 0.000 1.036 389 V CA 1.306 63.690 62.300 0.140 0.000 1.008 389 V CB -0.205 31.650 31.823 0.053 0.000 0.648 389 V HN 0.025 nan 8.190 nan 0.000 0.453 390 V N 1.132 121.133 119.914 0.146 0.000 2.594 390 V HA -0.277 3.837 4.120 -0.009 0.000 0.253 390 V C 2.287 178.381 176.094 -0.001 0.000 1.069 390 V CA 2.169 64.534 62.300 0.108 0.000 1.082 390 V CB -1.168 30.686 31.823 0.052 0.000 0.680 390 V HN 0.678 nan 8.190 nan 0.000 0.469 391 N N 0.336 119.062 118.700 0.042 0.000 2.149 391 N HA -0.181 4.553 4.740 -0.009 0.000 0.188 391 N C 1.830 177.364 175.510 0.039 0.000 1.019 391 N CA 1.283 54.355 53.050 0.036 0.000 0.857 391 N CB -0.063 38.457 38.487 0.055 0.000 0.997 391 N HN 0.462 nan 8.380 nan 0.000 0.426 392 L N 0.352 121.624 121.223 0.082 0.000 2.131 392 L HA -0.127 4.207 4.340 -0.009 0.000 0.210 392 L C 2.490 179.346 176.870 -0.024 0.000 1.092 392 L CA 1.152 56.058 54.840 0.110 0.000 0.759 392 L CB -0.316 41.889 42.059 0.244 0.000 0.903 392 L HN 0.227 nan 8.230 nan 0.000 0.435 393 A N -0.222 122.407 122.820 -0.318 0.000 1.887 393 A HA -0.108 4.207 4.320 -0.009 0.000 0.212 393 A C 2.480 179.973 177.584 -0.152 0.000 1.198 393 A CA 1.070 52.806 52.037 -0.500 0.000 0.628 393 A CB -0.578 17.570 19.000 -1.420 0.000 0.847 393 A HN 0.415 nan 8.150 nan 0.000 0.449 394 S N 1.062 116.710 115.700 -0.087 0.000 2.419 394 S HA -0.223 4.241 4.470 -0.009 0.000 0.233 394 S C 1.898 176.481 174.600 -0.028 0.000 1.016 394 S CA 1.332 59.550 58.200 0.030 0.000 0.974 394 S CB -0.508 62.713 63.200 0.035 0.000 0.786 394 S HN 0.747 nan 8.310 nan 0.000 0.492 395 R N 0.703 121.206 120.500 0.005 0.000 2.276 395 R HA 0.259 4.593 4.340 -0.009 0.000 0.196 395 R C 1.073 177.426 176.300 0.089 0.000 0.961 395 R CA 0.682 56.803 56.100 0.035 0.000 1.024 395 R CB -0.295 30.062 30.300 0.095 0.000 0.940 395 R HN 0.324 nan 8.270 nan 0.000 0.480 396 N N 0.773 119.535 118.700 0.103 0.000 2.397 396 N HA 0.118 4.852 4.740 -0.009 0.000 0.190 396 N C 1.477 177.093 175.510 0.177 0.000 1.099 396 N CA 0.792 53.962 53.050 0.199 0.000 0.876 396 N CB 0.615 39.227 38.487 0.208 0.000 1.143 396 N HN 0.237 nan 8.380 nan 0.000 0.468 397 A N 1.159 124.032 122.820 0.088 0.000 1.933 397 A HA 0.007 4.321 4.320 -0.009 0.000 0.218 397 A C 2.271 179.843 177.584 -0.020 0.000 1.175 397 A CA 1.992 54.081 52.037 0.086 0.000 0.628 397 A CB -1.165 17.789 19.000 -0.077 0.000 0.814 397 A HN 0.299 nan 8.150 nan 0.000 0.444 398 G N -0.885 107.808 108.800 -0.179 0.000 2.491 398 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.218 398 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.218 398 G C 1.452 176.300 174.900 -0.087 0.000 1.180 398 G CA 1.156 46.113 45.100 -0.239 0.000 0.774 398 G HN 0.502 nan 8.290 nan 0.000 0.562 399 F N 0.419 120.414 119.950 0.075 0.000 2.126 399 F HA -0.063 4.458 4.527 -0.009 0.000 0.299 399 F C 2.688 178.648 175.800 0.266 0.000 1.096 399 F CA 0.233 58.323 58.000 0.149 0.000 1.255 399 F CB -0.083 39.038 39.000 0.203 0.000 0.997 399 F HN 0.027 nan 8.300 nan 0.000 0.479 400 I N 0.402 121.245 120.570 0.455 0.000 2.179 400 I HA -0.290 3.875 4.170 -0.009 0.000 0.242 400 I C 2.016 178.316 176.117 0.306 0.000 1.088 400 I CA 1.471 63.030 61.300 0.431 0.000 1.357 400 I CB -1.277 36.896 38.000 0.289 0.000 1.051 400 I HN 0.222 nan 8.210 nan 0.000 0.409 401 N N 1.016 119.825 118.700 0.182 0.000 2.171 401 N HA -0.138 4.596 4.740 -0.009 0.000 0.184 401 N C 1.785 177.327 175.510 0.053 0.000 1.021 401 N CA 1.107 54.217 53.050 0.099 0.000 0.854 401 N CB -0.089 38.418 38.487 0.033 0.000 0.994 401 N HN 0.457 nan 8.380 nan 0.000 0.426 402 K N 0.549 120.971 120.400 0.037 0.000 2.137 402 K HA 0.111 4.425 4.320 -0.009 0.000 0.202 402 K C 1.728 178.287 176.600 -0.067 0.000 1.052 402 K CA 0.663 56.943 56.287 -0.011 0.000 0.961 402 K CB 0.210 32.700 32.500 -0.017 0.000 0.741 402 K HN 0.075 nan 8.250 nan 0.000 0.452 403 R N -0.825 119.598 120.500 -0.128 0.000 2.335 403 R HA 0.152 4.486 4.340 -0.009 0.000 0.210 403 R C 0.312 176.093 176.300 -0.865 0.000 0.892 403 R CA 0.209 56.005 56.100 -0.506 0.000 1.048 403 R CB 0.553 30.446 30.300 -0.679 0.000 1.067 403 R HN 0.067 nan 8.270 nan 0.000 0.524 404 F N 0.506 120.489 119.950 0.055 0.000 2.791 404 F HA 0.245 4.767 4.527 -0.009 0.000 0.316 404 F C -0.254 175.565 175.800 0.032 0.000 1.134 404 F CA -0.702 57.322 58.000 0.040 0.000 1.222 404 F CB 0.648 39.675 39.000 0.046 0.000 1.034 404 F HN -0.125 nan 8.300 nan 0.000 0.516 405 D N 0.445 120.906 120.400 0.100 0.000 2.911 405 D HA -0.225 4.409 4.640 -0.009 0.000 0.227 405 D C 1.619 177.973 176.300 0.090 0.000 1.164 405 D CA 1.423 55.467 54.000 0.072 0.000 0.782 405 D CB -1.324 39.509 40.800 0.054 0.000 1.094 405 D HN 0.713 nan 8.370 nan 0.000 0.425 406 G N -1.610 107.270 108.800 0.133 0.000 2.148 406 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.254 406 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.254 406 G C 0.322 175.284 174.900 0.104 0.000 0.981 406 G CA 0.345 45.520 45.100 0.125 0.000 0.670 406 G HN 0.583 nan 8.290 nan 0.000 0.528 407 V N 1.853 121.839 119.914 0.120 0.000 2.407 407 V HA 0.560 4.675 4.120 -0.009 0.000 0.278 407 V C 1.070 177.203 176.094 0.064 0.000 1.037 407 V CA -0.777 61.568 62.300 0.076 0.000 0.900 407 V CB 1.574 33.437 31.823 0.067 0.000 0.983 407 V HN 0.323 nan 8.190 nan 0.000 0.459 408 L N 3.698 124.946 121.223 0.042 0.000 2.436 408 L HA 0.536 4.871 4.340 -0.009 0.000 0.265 408 L C 1.082 177.926 176.870 -0.042 0.000 1.168 408 L CA -0.251 54.591 54.840 0.002 0.000 0.815 408 L CB 0.665 42.739 42.059 0.026 0.000 1.109 408 L HN 0.786 nan 8.230 nan 0.000 0.462 409 A N 1.729 124.491 122.820 -0.097 0.000 2.536 409 A HA 0.044 4.358 4.320 -0.009 0.000 0.234 409 A C 1.210 178.748 177.584 -0.077 0.000 1.076 409 A CA 0.089 52.061 52.037 -0.109 0.000 0.769 409 A CB 0.132 19.051 19.000 -0.134 0.000 1.020 409 A HN 0.830 nan 8.150 nan 0.000 0.508 410 S N 0.363 116.023 115.700 -0.067 0.000 2.489 410 S HA 0.068 4.532 4.470 -0.009 0.000 0.228 410 S C 0.229 174.787 174.600 -0.070 0.000 0.995 410 S CA 1.246 59.413 58.200 -0.055 0.000 0.934 410 S CB -0.175 63.001 63.200 -0.039 0.000 0.771 410 S HN 0.741 nan 8.310 nan 0.000 0.522 411 E N -0.568 119.580 120.200 -0.086 0.000 2.413 411 E HA 0.471 4.815 4.350 -0.009 0.000 0.277 411 E C -1.264 175.262 176.600 -0.125 0.000 0.958 411 E CA -0.565 55.775 56.400 -0.099 0.000 0.779 411 E CB 1.119 30.774 29.700 -0.075 0.000 1.278 411 E HN 0.000 nan 8.360 nan 0.000 0.456 412 L N 1.815 122.944 121.223 -0.157 0.000 2.410 412 L HA 0.220 4.554 4.340 -0.009 0.000 0.273 412 L C 1.184 177.984 176.870 -0.117 0.000 1.152 412 L CA 0.006 54.735 54.840 -0.185 0.000 0.855 412 L CB 0.672 42.583 42.059 -0.247 0.000 1.129 412 L HN 0.837 nan 8.230 nan 0.000 0.463 413 A N 2.279 125.040 122.820 -0.099 0.000 1.968 413 A HA -0.102 4.213 4.320 -0.009 0.000 0.217 413 A C 0.872 178.439 177.584 -0.027 0.000 1.169 413 A CA 1.182 53.196 52.037 -0.038 0.000 0.638 413 A CB -0.085 18.932 19.000 0.027 0.000 0.812 413 A HN 0.757 nan 8.150 nan 0.000 0.446 414 D N -2.035 118.314 120.400 -0.085 0.000 2.405 414 D HA 0.335 4.970 4.640 -0.009 0.000 0.264 414 D C -2.316 173.947 176.300 -0.062 0.000 1.240 414 D CA -1.743 52.216 54.000 -0.068 0.000 0.893 414 D CB 1.071 41.800 40.800 -0.117 0.000 1.198 414 D HN -0.040 nan 8.370 nan 0.000 0.514 415 P HA -0.162 nan 4.420 nan 0.000 0.216 415 P C 1.404 178.740 177.300 0.059 0.000 1.150 415 P CA 1.042 64.149 63.100 0.011 0.000 0.837 415 P CB 0.422 32.120 31.700 -0.004 0.000 0.786 416 Q N -0.670 119.152 119.800 0.036 0.000 2.050 416 Q HA -0.191 4.143 4.340 -0.009 0.000 0.202 416 Q C 1.996 178.034 176.000 0.062 0.000 0.980 416 Q CA 1.288 57.119 55.803 0.047 0.000 0.840 416 Q CB -0.706 28.055 28.738 0.039 0.000 0.898 416 Q HN 0.091 nan 8.270 nan 0.000 0.424 417 L N -0.144 121.104 121.223 0.041 0.000 2.093 417 L HA -0.155 4.179 4.340 -0.009 0.000 0.208 417 L C 2.075 178.991 176.870 0.075 0.000 1.085 417 L CA 1.747 56.619 54.840 0.054 0.000 0.755 417 L CB -0.808 41.212 42.059 -0.066 0.000 0.904 417 L HN 0.343 nan 8.230 nan 0.000 0.435 418 Y N 0.505 120.736 120.300 -0.115 0.000 2.181 418 Y HA -0.289 4.256 4.550 -0.009 0.000 0.288 418 Y C 2.693 178.611 175.900 0.030 0.000 1.146 418 Y CA 2.319 60.345 58.100 -0.122 0.000 1.164 418 Y CB -0.160 38.208 38.460 -0.153 0.000 0.982 418 Y HN 0.248 nan 8.280 nan 0.000 0.515 419 K N -0.952 119.492 120.400 0.074 0.000 2.097 419 K HA -0.155 4.159 4.320 -0.009 0.000 0.206 419 K C 1.891 178.502 176.600 0.018 0.000 1.049 419 K CA 1.795 58.098 56.287 0.027 0.000 0.933 419 K CB -0.214 32.320 32.500 0.057 0.000 0.717 419 K HN 0.271 nan 8.250 nan 0.000 0.442 420 T N 0.511 115.112 114.554 0.078 0.000 2.759 420 T HA -0.121 4.223 4.350 -0.009 0.000 0.269 420 T C 1.423 176.150 174.700 0.045 0.000 1.042 420 T CA 1.473 63.616 62.100 0.071 0.000 1.140 420 T CB -0.282 68.656 68.868 0.118 0.000 0.864 420 T HN 0.205 nan 8.240 nan 0.000 0.455 421 F N 1.561 121.416 119.950 -0.159 0.000 2.113 421 F HA -0.112 4.410 4.527 -0.009 0.000 0.297 421 F C 3.009 178.718 175.800 -0.152 0.000 1.103 421 F CA 1.283 59.184 58.000 -0.166 0.000 1.248 421 F CB -0.572 38.256 39.000 -0.287 0.000 0.999 421 F HN 0.212 nan 8.300 nan 0.000 0.475 422 T N -3.367 111.123 114.554 -0.108 0.000 2.951 422 T HA -0.127 4.218 4.350 -0.009 0.000 0.268 422 T C 1.408 176.095 174.700 -0.022 0.000 1.073 422 T CA 1.257 63.291 62.100 -0.110 0.000 1.134 422 T CB -0.424 68.319 68.868 -0.209 0.000 0.884 422 T HN 0.036 nan 8.240 nan 0.000 0.479 423 D N 1.970 122.355 120.400 -0.026 0.000 2.263 423 D HA 0.115 4.750 4.640 -0.009 0.000 0.208 423 D C 2.186 178.463 176.300 -0.038 0.000 0.971 423 D CA 1.067 55.056 54.000 -0.019 0.000 0.867 423 D CB -0.438 40.350 40.800 -0.019 0.000 0.929 423 D HN 0.607 nan 8.370 nan 0.000 0.492 424 A N 0.407 123.186 122.820 -0.069 0.000 2.167 424 A HA 0.175 4.490 4.320 -0.009 0.000 0.214 424 A C 2.214 179.661 177.584 -0.227 0.000 1.151 424 A CA 1.184 53.127 52.037 -0.157 0.000 0.735 424 A CB -0.281 18.583 19.000 -0.227 0.000 0.802 424 A HN 0.179 nan 8.150 nan 0.000 0.467 425 A N 0.315 123.068 122.820 -0.112 0.000 1.917 425 A HA -0.251 4.064 4.320 -0.009 0.000 0.219 425 A C 1.987 179.664 177.584 0.154 0.000 1.182 425 A CA 1.896 53.897 52.037 -0.060 0.000 0.633 425 A CB -0.533 18.510 19.000 0.071 0.000 0.819 425 A HN 0.677 nan 8.150 nan 0.000 0.448 426 E N -0.564 119.700 120.200 0.107 0.000 2.038 426 E HA -0.173 4.171 4.350 -0.009 0.000 0.195 426 E C 1.956 178.572 176.600 0.026 0.000 1.000 426 E CA 1.651 58.116 56.400 0.108 0.000 0.803 426 E CB -0.254 29.481 29.700 0.059 0.000 0.750 426 E HN 0.327 nan 8.360 nan 0.000 0.448 427 V N 0.776 120.656 119.914 -0.058 0.000 2.427 427 V HA -0.207 3.908 4.120 -0.009 0.000 0.248 427 V C 2.157 178.133 176.094 -0.196 0.000 1.051 427 V CA 1.602 63.832 62.300 -0.117 0.000 1.048 427 V CB -0.261 31.479 31.823 -0.138 0.000 0.666 427 V HN 0.329 nan 8.190 nan 0.000 0.456 428 I N 0.472 120.884 120.570 -0.263 0.000 2.252 428 I HA -0.087 4.077 4.170 -0.009 0.000 0.245 428 I C 2.588 178.490 176.117 -0.358 0.000 1.102 428 I CA 1.493 62.535 61.300 -0.431 0.000 1.385 428 I CB -0.976 36.646 38.000 -0.630 0.000 1.064 428 I HN 0.430 nan 8.210 nan 0.000 0.414 429 G N 0.379 109.195 108.800 0.026 0.000 2.422 429 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.218 429 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.218 429 G C 1.500 176.290 174.900 -0.183 0.000 1.146 429 G CA 0.513 45.600 45.100 -0.021 0.000 0.769 429 G HN 0.411 nan 8.290 nan 0.000 0.547 430 E N 0.491 120.637 120.200 -0.090 0.000 2.153 430 E HA -0.013 4.332 4.350 -0.009 0.000 0.194 430 E C 2.857 179.386 176.600 -0.118 0.000 0.988 430 E CA 0.671 57.029 56.400 -0.070 0.000 0.811 430 E CB -0.123 29.549 29.700 -0.048 0.000 0.746 430 E HN 0.438 nan 8.360 nan 0.000 0.466 431 A N 0.606 123.290 122.820 -0.227 0.000 1.897 431 A HA -0.139 4.175 4.320 -0.009 0.000 0.215 431 A C 1.781 179.301 177.584 -0.107 0.000 1.181 431 A CA 0.805 52.702 52.037 -0.234 0.000 0.620 431 A CB -0.929 17.829 19.000 -0.404 0.000 0.821 431 A HN 0.365 nan 8.150 nan 0.000 0.443 432 W N -0.342 120.794 121.300 -0.273 0.000 2.355 432 W HA -0.142 4.513 4.660 -0.009 0.000 0.309 432 W C 2.343 178.790 176.519 -0.118 0.000 1.206 432 W CA 0.962 58.100 57.345 -0.346 0.000 1.284 432 W CB -0.099 28.674 29.460 -1.145 0.000 1.145 432 W HN 0.448 nan 8.180 nan 0.000 0.502 433 E N 0.951 121.124 120.200 -0.045 0.000 2.070 433 E HA -0.240 4.104 4.350 -0.009 0.000 0.197 433 E C 2.056 178.848 176.600 0.318 0.000 1.004 433 E CA 2.381 58.896 56.400 0.192 0.000 0.805 433 E CB -0.487 29.292 29.700 0.133 0.000 0.744 433 E HN 0.098 nan 8.360 nan 0.000 0.451 434 S N -0.599 115.174 115.700 0.121 0.000 2.603 434 S HA 0.080 4.545 4.470 -0.009 0.000 0.220 434 S C 0.502 175.039 174.600 -0.104 0.000 0.967 434 S CA 0.331 58.529 58.200 -0.004 0.000 0.920 434 S CB -0.263 62.914 63.200 -0.038 0.000 0.773 434 S HN 0.384 nan 8.310 nan 0.000 0.529 435 R N 0.065 120.581 120.500 0.026 0.000 3.936 435 R HA -0.089 4.245 4.340 -0.009 0.000 0.366 435 R C -1.159 174.994 176.300 -0.244 0.000 1.158 435 R CA 0.985 56.939 56.100 -0.244 0.000 0.969 435 R CB -2.109 27.814 30.300 -0.629 0.000 1.504 435 R HN 0.425 nan 8.270 nan 0.000 0.538 436 E N 0.942 121.142 120.200 0.001 0.000 2.110 436 E HA 0.092 4.437 4.350 -0.009 0.000 0.300 436 E C 0.808 177.484 176.600 0.126 0.000 1.278 436 E CA -0.030 56.356 56.400 -0.023 0.000 1.365 436 E CB -0.427 29.229 29.700 -0.074 0.000 1.283 436 E HN 0.363 nan 8.360 nan 0.000 0.490 437 F N 0.139 120.085 119.950 -0.008 0.000 2.126 437 F HA -0.187 4.335 4.527 -0.009 0.000 0.299 437 F C 2.381 178.134 175.800 -0.079 0.000 1.096 437 F CA 0.641 58.685 58.000 0.074 0.000 1.255 437 F CB -0.036 39.099 39.000 0.226 0.000 0.997 437 F HN 0.395 nan 8.300 nan 0.000 0.479 438 G N 0.192 109.058 108.800 0.110 0.000 2.442 438 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.219 438 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.219 438 G C 1.547 176.396 174.900 -0.084 0.000 1.141 438 G CA 0.895 45.987 45.100 -0.013 0.000 0.763 438 G HN 0.265 nan 8.290 nan 0.000 0.554 439 K N 0.546 120.882 120.400 -0.108 0.000 2.057 439 K HA 0.085 4.400 4.320 -0.009 0.000 0.206 439 K C 2.797 179.241 176.600 -0.259 0.000 1.050 439 K CA 1.197 57.388 56.287 -0.159 0.000 0.935 439 K CB -0.315 32.093 32.500 -0.152 0.000 0.715 439 K HN 0.192 nan 8.250 nan 0.000 0.439 440 A N 0.782 123.354 122.820 -0.412 0.000 1.877 440 A HA -0.120 4.194 4.320 -0.009 0.000 0.216 440 A C 2.246 179.544 177.584 -0.477 0.000 1.186 440 A CA 1.745 53.345 52.037 -0.729 0.000 0.620 440 A CB -0.735 17.247 19.000 -1.697 0.000 0.822 440 A HN 0.179 nan 8.150 nan 0.000 0.443 441 V N -0.092 119.651 119.914 -0.286 0.000 2.343 441 V HA -0.265 3.849 4.120 -0.009 0.000 0.247 441 V C 2.641 178.703 176.094 -0.054 0.000 1.051 441 V CA 2.234 64.496 62.300 -0.063 0.000 1.036 441 V CB -0.818 31.001 31.823 -0.007 0.000 0.654 441 V HN 0.511 nan 8.190 nan 0.000 0.451 442 R N -0.369 120.074 120.500 -0.095 0.000 2.081 442 R HA -0.140 4.194 4.340 -0.009 0.000 0.235 442 R C 2.389 178.631 176.300 -0.097 0.000 1.131 442 R CA 1.379 57.434 56.100 -0.075 0.000 0.960 442 R CB -0.244 30.007 30.300 -0.082 0.000 0.856 442 R HN 0.552 nan 8.270 nan 0.000 0.436 443 E N 0.633 120.739 120.200 -0.157 0.000 2.051 443 E HA -0.174 4.171 4.350 -0.009 0.000 0.192 443 E C 2.099 178.601 176.600 -0.164 0.000 0.991 443 E CA 1.082 57.372 56.400 -0.184 0.000 0.799 443 E CB -0.163 29.381 29.700 -0.260 0.000 0.748 443 E HN 0.384 nan 8.360 nan 0.000 0.449 444 I N 0.798 121.289 120.570 -0.131 0.000 2.226 444 I HA -0.262 3.902 4.170 -0.009 0.000 0.245 444 I C 2.433 178.550 176.117 0.001 0.000 1.100 444 I CA 0.903 62.185 61.300 -0.031 0.000 1.374 444 I CB -0.223 37.818 38.000 0.069 0.000 1.057 444 I HN 0.084 nan 8.210 nan 0.000 0.413 445 M N 0.204 119.813 119.600 0.015 0.000 2.296 445 M HA -0.078 4.396 4.480 -0.009 0.000 0.265 445 M C 2.530 178.834 176.300 0.007 0.000 1.064 445 M CA 1.460 56.782 55.300 0.037 0.000 1.109 445 M CB -1.301 31.337 32.600 0.063 0.000 1.396 445 M HN 0.284 nan 8.290 nan 0.000 0.430 446 A N 0.259 123.056 122.820 -0.038 0.000 1.930 446 A HA -0.087 4.227 4.320 -0.009 0.000 0.217 446 A C 2.295 179.830 177.584 -0.082 0.000 1.175 446 A CA 1.098 53.104 52.037 -0.052 0.000 0.627 446 A CB -0.764 18.188 19.000 -0.081 0.000 0.815 446 A HN 0.449 nan 8.150 nan 0.000 0.443 447 L N -0.828 120.294 121.223 -0.168 0.000 2.056 447 L HA -0.176 4.159 4.340 -0.009 0.000 0.207 447 L C 3.096 179.947 176.870 -0.031 0.000 1.078 447 L CA 0.988 55.608 54.840 -0.366 0.000 0.749 447 L CB -0.536 41.135 42.059 -0.648 0.000 0.901 447 L HN 0.440 nan 8.230 nan 0.000 0.433 448 A N -0.154 122.710 122.820 0.073 0.000 1.940 448 A HA -0.240 4.075 4.320 -0.009 0.000 0.219 448 A C 1.892 179.580 177.584 0.173 0.000 1.176 448 A CA 1.989 54.134 52.037 0.180 0.000 0.631 448 A CB -0.481 18.596 19.000 0.129 0.000 0.814 448 A HN 0.355 nan 8.150 nan 0.000 0.446 449 D N 0.091 120.557 120.400 0.111 0.000 2.117 449 D HA -0.106 4.528 4.640 -0.009 0.000 0.197 449 D C 1.940 178.329 176.300 0.148 0.000 0.987 449 D CA 1.012 55.076 54.000 0.107 0.000 0.829 449 D CB -0.332 40.507 40.800 0.065 0.000 0.961 449 D HN 0.469 nan 8.370 nan 0.000 0.460 450 L N 0.547 121.867 121.223 0.162 0.000 2.093 450 L HA -0.121 4.213 4.340 -0.009 0.000 0.208 450 L C 2.516 179.589 176.870 0.338 0.000 1.085 450 L CA 0.996 55.972 54.840 0.226 0.000 0.755 450 L CB -0.410 41.773 42.059 0.208 0.000 0.904 450 L HN -0.023 nan 8.230 nan 0.000 0.435 451 A N 0.262 123.340 122.820 0.431 0.000 1.877 451 A HA -0.195 4.120 4.320 -0.009 0.000 0.216 451 A C 2.064 179.831 177.584 0.305 0.000 1.186 451 A CA 1.724 53.975 52.037 0.357 0.000 0.620 451 A CB -0.541 18.666 19.000 0.345 0.000 0.822 451 A HN 0.430 nan 8.150 nan 0.000 0.443 452 N N -0.700 118.148 118.700 0.247 0.000 2.309 452 N HA -0.129 4.605 4.740 -0.009 0.000 0.182 452 N C 1.873 177.498 175.510 0.192 0.000 1.018 452 N CA 1.137 54.309 53.050 0.205 0.000 0.876 452 N CB -0.314 38.267 38.487 0.157 0.000 0.972 452 N HN 0.619 nan 8.380 nan 0.000 0.434 453 R N 0.135 120.751 120.500 0.193 0.000 2.075 453 R HA -0.160 4.174 4.340 -0.009 0.000 0.232 453 R C 2.219 178.616 176.300 0.162 0.000 1.126 453 R CA 0.959 57.156 56.100 0.161 0.000 0.963 453 R CB -0.371 30.019 30.300 0.150 0.000 0.858 453 R HN 0.224 nan 8.270 nan 0.000 0.435 454 Y N 0.842 121.205 120.300 0.105 0.000 2.145 454 Y HA -0.213 4.331 4.550 -0.009 0.000 0.286 454 Y C 1.910 177.853 175.900 0.071 0.000 1.145 454 Y CA 1.826 59.972 58.100 0.077 0.000 1.148 454 Y CB -0.431 38.068 38.460 0.064 0.000 0.981 454 Y HN -0.139 nan 8.280 nan 0.000 0.507 455 V N 0.863 120.782 119.914 0.008 0.000 2.332 455 V HA -0.303 3.812 4.120 -0.009 0.000 0.248 455 V C 2.025 178.106 176.094 -0.022 0.000 1.055 455 V CA 2.236 64.506 62.300 -0.050 0.000 1.038 455 V CB -0.714 31.219 31.823 0.183 0.000 0.651 455 V HN 0.413 nan 8.190 nan 0.000 0.450 456 D N -0.182 120.283 120.400 0.109 0.000 2.178 456 D HA -0.142 4.493 4.640 -0.009 0.000 0.202 456 D C 2.224 178.527 176.300 0.005 0.000 0.974 456 D CA 1.070 55.198 54.000 0.212 0.000 0.841 456 D CB -0.139 40.804 40.800 0.238 0.000 0.953 456 D HN 0.564 nan 8.370 nan 0.000 0.478 457 E N 0.106 120.256 120.200 -0.084 0.000 2.150 457 E HA -0.127 4.218 4.350 -0.009 0.000 0.193 457 E C 1.895 178.349 176.600 -0.244 0.000 0.985 457 E CA 0.640 56.962 56.400 -0.130 0.000 0.814 457 E CB 0.155 29.793 29.700 -0.104 0.000 0.752 457 E HN 0.220 nan 8.360 nan 0.000 0.466 458 Q N -0.622 118.951 119.800 -0.378 0.000 2.354 458 Q HA 0.130 4.464 4.340 -0.009 0.000 0.203 458 Q C 0.608 176.345 176.000 -0.439 0.000 0.933 458 Q CA 0.632 56.193 55.803 -0.403 0.000 0.901 458 Q CB 0.535 28.957 28.738 -0.526 0.000 1.007 458 Q HN 0.224 nan 8.270 nan 0.000 0.495 459 A N 2.544 125.016 122.820 -0.580 0.000 2.251 459 A HA -0.147 4.167 4.320 -0.009 0.000 0.283 459 A C -1.272 175.737 177.584 -0.959 0.000 1.415 459 A CA 0.568 51.866 52.037 -1.231 0.000 0.742 459 A CB -1.158 17.146 19.000 -1.160 0.000 1.151 459 A HN 0.238 nan 8.150 nan 0.000 0.354 460 P HA -0.180 nan 4.420 nan 0.000 0.219 460 P C 1.290 178.497 177.300 -0.156 0.000 1.146 460 P CA 1.857 64.814 63.100 -0.239 0.000 0.808 460 P CB -0.403 31.308 31.700 0.019 0.000 0.779 461 W N -0.510 120.825 121.300 0.058 0.000 2.611 461 W HA 0.090 4.744 4.660 -0.010 0.000 0.251 461 W C 1.304 177.843 176.519 0.034 0.000 1.265 461 W CA 0.161 57.571 57.345 0.108 0.000 1.295 461 W CB -1.479 28.048 29.460 0.113 0.000 1.129 461 W HN -0.288 nan 8.180 nan 0.000 0.630 462 V N 0.587 120.203 119.914 -0.497 0.000 2.581 462 V HA -0.156 3.958 4.120 -0.009 0.000 0.240 462 V C 2.331 178.288 176.094 -0.227 0.000 1.054 462 V CA 1.294 63.400 62.300 -0.325 0.000 1.076 462 V CB -0.506 31.042 31.823 -0.458 0.000 0.748 462 V HN 0.066 nan 8.190 nan 0.000 0.474 463 V N 1.052 120.789 119.914 -0.294 0.000 2.324 463 V HA -0.304 3.811 4.120 -0.009 0.000 0.250 463 V C 2.749 178.725 176.094 -0.197 0.000 1.060 463 V CA 2.171 64.334 62.300 -0.227 0.000 1.042 463 V CB -1.244 30.429 31.823 -0.249 0.000 0.650 463 V HN 0.554 nan 8.190 nan 0.000 0.450 464 A N 0.885 123.552 122.820 -0.254 0.000 2.024 464 A HA -0.241 4.073 4.320 -0.009 0.000 0.220 464 A C 2.189 179.721 177.584 -0.087 0.000 1.164 464 A CA 2.052 53.935 52.037 -0.256 0.000 0.643 464 A CB -0.407 18.353 19.000 -0.400 0.000 0.806 464 A HN 0.781 nan 8.150 nan 0.000 0.451 465 K N -0.634 119.739 120.400 -0.046 0.000 2.374 465 K HA 0.155 4.470 4.320 -0.009 0.000 0.196 465 K C 0.065 176.650 176.600 -0.025 0.000 1.023 465 K CA -0.117 56.165 56.287 -0.008 0.000 1.103 465 K CB 0.142 32.656 32.500 0.024 0.000 0.848 465 K HN 0.507 nan 8.250 nan 0.000 0.528 466 Q N 2.534 122.305 119.800 -0.049 0.000 2.257 466 Q HA 0.080 4.414 4.340 -0.009 0.000 0.255 466 Q C -1.000 174.977 176.000 -0.038 0.000 0.920 466 Q CA -0.894 54.882 55.803 -0.044 0.000 0.927 466 Q CB 1.467 30.169 28.738 -0.060 0.000 1.229 466 Q HN 0.221 nan 8.270 nan 0.000 0.433 467 E N 0.898 121.082 120.200 -0.027 0.000 2.529 467 E HA 0.121 4.466 4.350 -0.009 0.000 0.259 467 E C 0.845 177.432 176.600 -0.022 0.000 0.966 467 E CA 0.611 56.998 56.400 -0.022 0.000 0.937 467 E CB -0.093 29.597 29.700 -0.017 0.000 0.923 467 E HN 0.808 nan 8.360 nan 0.000 0.468 468 G N 3.126 111.916 108.800 -0.016 0.000 2.166 468 G HA2 -0.404 3.550 3.960 -0.009 0.000 0.260 468 G HA3 -0.404 3.550 3.960 -0.009 0.000 0.260 468 G C 0.559 175.453 174.900 -0.010 0.000 0.986 468 G CA 0.530 45.624 45.100 -0.010 0.000 0.683 468 G HN 0.536 nan 8.290 nan 0.000 0.527 469 R N -0.167 120.322 120.500 -0.018 0.000 2.586 469 R HA 0.240 4.574 4.340 -0.009 0.000 0.306 469 R C 1.110 177.412 176.300 0.004 0.000 1.079 469 R CA 0.328 56.413 56.100 -0.025 0.000 1.083 469 R CB 0.062 30.327 30.300 -0.058 0.000 1.306 469 R HN 0.358 nan 8.270 nan 0.000 0.567 470 D N 1.627 122.061 120.400 0.056 0.000 2.123 470 D HA -0.178 4.457 4.640 -0.009 0.000 0.196 470 D C 1.962 178.383 176.300 0.202 0.000 0.992 470 D CA 1.625 55.742 54.000 0.195 0.000 0.833 470 D CB 0.069 40.984 40.800 0.192 0.000 0.954 470 D HN 0.252 nan 8.370 nan 0.000 0.455 471 A N 0.911 123.780 122.820 0.082 0.000 1.908 471 A HA -0.226 4.088 4.320 -0.009 0.000 0.218 471 A C 1.747 179.282 177.584 -0.082 0.000 1.181 471 A CA 1.817 53.848 52.037 -0.011 0.000 0.627 471 A CB -0.539 18.455 19.000 -0.009 0.000 0.818 471 A HN 0.054 nan 8.150 nan 0.000 0.445 472 D N -0.484 119.881 120.400 -0.059 0.000 2.104 472 D HA -0.139 4.495 4.640 -0.009 0.000 0.194 472 D C 1.841 178.071 176.300 -0.117 0.000 0.994 472 D CA 1.334 55.284 54.000 -0.083 0.000 0.830 472 D CB -0.477 40.274 40.800 -0.081 0.000 0.959 472 D HN 0.332 nan 8.370 nan 0.000 0.452 473 L N 0.881 122.038 121.223 -0.109 0.000 2.017 473 L HA -0.183 4.151 4.340 -0.009 0.000 0.208 473 L C 2.287 179.024 176.870 -0.222 0.000 1.073 473 L CA 1.787 56.541 54.840 -0.143 0.000 0.745 473 L CB -0.684 41.327 42.059 -0.080 0.000 0.894 473 L HN 0.018 nan 8.230 nan 0.000 0.432 474 Q N -0.982 118.516 119.800 -0.503 0.000 2.124 474 Q HA -0.216 4.119 4.340 -0.009 0.000 0.202 474 Q C 2.092 177.874 176.000 -0.364 0.000 0.977 474 Q CA 1.741 57.039 55.803 -0.842 0.000 0.850 474 Q CB -0.175 27.692 28.738 -1.452 0.000 0.901 474 Q HN 0.645 nan 8.270 nan 0.000 0.429 475 A N 0.865 123.541 122.820 -0.241 0.000 1.877 475 A HA -0.175 4.139 4.320 -0.009 0.000 0.216 475 A C 1.994 179.554 177.584 -0.040 0.000 1.186 475 A CA 1.451 53.414 52.037 -0.124 0.000 0.620 475 A CB -0.695 18.253 19.000 -0.086 0.000 0.822 475 A HN 0.472 nan 8.150 nan 0.000 0.443 476 I N -0.479 120.078 120.570 -0.022 0.000 2.142 476 I HA -0.337 3.827 4.170 -0.009 0.000 0.240 476 I C 2.530 178.719 176.117 0.119 0.000 1.078 476 I CA 1.392 62.736 61.300 0.074 0.000 1.343 476 I CB -0.548 37.429 38.000 -0.037 0.000 1.046 476 I HN 0.381 nan 8.210 nan 0.000 0.405 477 C N 0.015 119.351 119.300 0.060 0.000 2.425 477 C HA -0.111 4.343 4.460 -0.009 0.000 0.277 477 C C 3.168 178.219 174.990 0.103 0.000 1.280 477 C CA 1.022 60.116 59.018 0.127 0.000 1.744 477 C CB -0.991 26.854 27.740 0.175 0.000 1.989 477 C HN 0.487 nan 8.230 nan 0.000 0.491 478 S N 0.582 116.295 115.700 0.022 0.000 2.383 478 S HA -0.179 4.285 4.470 -0.009 0.000 0.227 478 S C 1.792 176.387 174.600 -0.008 0.000 1.026 478 S CA 1.613 59.813 58.200 -0.001 0.000 0.981 478 S CB -0.374 62.784 63.200 -0.069 0.000 0.818 478 S HN 0.578 nan 8.310 nan 0.000 0.472 479 M N 2.272 121.868 119.600 -0.007 0.000 2.086 479 M HA 0.013 4.488 4.480 -0.009 0.000 0.261 479 M C 1.990 178.266 176.300 -0.039 0.000 1.067 479 M CA 1.747 57.002 55.300 -0.076 0.000 1.116 479 M CB -1.235 31.311 32.600 -0.090 0.000 1.348 479 M HN 0.274 nan 8.290 nan 0.000 0.407 480 G N -0.062 108.801 108.800 0.106 0.000 2.418 480 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.217 480 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.217 480 G C 1.573 176.562 174.900 0.148 0.000 1.158 480 G CA 1.226 46.413 45.100 0.145 0.000 0.771 480 G HN 0.547 nan 8.290 nan 0.000 0.545 481 I N 0.705 121.370 120.570 0.157 0.000 2.315 481 I HA -0.141 4.023 4.170 -0.009 0.000 0.248 481 I C 2.484 178.720 176.117 0.198 0.000 1.117 481 I CA 0.626 62.062 61.300 0.228 0.000 1.404 481 I CB -0.168 37.965 38.000 0.220 0.000 1.071 481 I HN 0.094 nan 8.210 nan 0.000 0.419 482 N N 0.758 119.497 118.700 0.064 0.000 2.244 482 N HA -0.073 4.662 4.740 -0.009 0.000 0.183 482 N C 1.961 177.521 175.510 0.084 0.000 1.016 482 N CA 1.125 54.192 53.050 0.028 0.000 0.866 482 N CB -0.047 38.364 38.487 -0.127 0.000 0.980 482 N HN 0.342 nan 8.380 nan 0.000 0.430 483 L N -0.396 120.821 121.223 -0.011 0.000 2.093 483 L HA -0.123 4.211 4.340 -0.009 0.000 0.208 483 L C 2.224 179.119 176.870 0.042 0.000 1.085 483 L CA 0.763 55.495 54.840 -0.180 0.000 0.755 483 L CB -0.467 41.348 42.059 -0.406 0.000 0.904 483 L HN 0.063 nan 8.230 nan 0.000 0.435 484 F N 0.884 120.838 119.950 0.007 0.000 2.134 484 F HA -0.217 4.305 4.527 -0.009 0.000 0.299 484 F C 2.818 178.626 175.800 0.014 0.000 1.097 484 F CA 1.419 59.450 58.000 0.052 0.000 1.264 484 F CB -0.316 38.752 39.000 0.114 0.000 1.001 484 F HN -0.105 nan 8.300 nan 0.000 0.479 485 R N 0.866 121.352 120.500 -0.025 0.000 2.096 485 R HA -0.151 4.183 4.340 -0.009 0.000 0.240 485 R C 2.100 178.227 176.300 -0.288 0.000 1.139 485 R CA 2.130 58.124 56.100 -0.176 0.000 0.952 485 R CB -1.060 29.205 30.300 -0.059 0.000 0.854 485 R HN 0.348 nan 8.270 nan 0.000 0.436 486 V N 1.602 121.367 119.914 -0.248 0.000 2.307 486 V HA -0.238 3.876 4.120 -0.009 0.000 0.245 486 V C 2.634 178.363 176.094 -0.609 0.000 1.045 486 V CA 1.696 63.721 62.300 -0.458 0.000 1.024 486 V CB -0.484 31.125 31.823 -0.358 0.000 0.651 486 V HN 0.257 nan 8.190 nan 0.000 0.449 487 L N -1.063 119.988 121.223 -0.286 0.000 2.046 487 L HA -0.201 4.134 4.340 -0.009 0.000 0.208 487 L C 2.601 179.350 176.870 -0.202 0.000 1.077 487 L CA 1.305 56.058 54.840 -0.145 0.000 0.747 487 L CB -0.538 41.535 42.059 0.023 0.000 0.896 487 L HN 0.296 nan 8.230 nan 0.000 0.432 488 M N -0.855 118.512 119.600 -0.390 0.000 2.374 488 M HA -0.117 4.357 4.480 -0.009 0.000 0.264 488 M C 2.249 178.427 176.300 -0.203 0.000 1.067 488 M CA 1.510 56.596 55.300 -0.355 0.000 1.103 488 M CB -1.302 30.922 32.600 -0.625 0.000 1.402 488 M HN 0.226 nan 8.290 nan 0.000 0.444 489 T N -0.551 113.837 114.554 -0.277 0.000 2.812 489 T HA -0.113 4.232 4.350 -0.009 0.000 0.264 489 T C 1.778 176.498 174.700 0.033 0.000 1.042 489 T CA 1.140 63.124 62.100 -0.194 0.000 1.140 489 T CB -0.386 68.247 68.868 -0.392 0.000 0.870 489 T HN 0.404 nan 8.240 nan 0.000 0.445 490 Y N 0.718 121.012 120.300 -0.011 0.000 2.352 490 Y HA 0.067 4.611 4.550 -0.010 0.000 0.292 490 Y C 1.994 178.126 175.900 0.388 0.000 1.136 490 Y CA 0.214 58.445 58.100 0.219 0.000 1.227 490 Y CB -0.191 38.326 38.460 0.095 0.000 0.991 490 Y HN 0.126 nan 8.280 nan 0.000 0.545 491 L N -0.036 121.381 121.223 0.324 0.000 2.592 491 L HA -0.006 4.328 4.340 -0.009 0.000 0.227 491 L C 2.175 179.090 176.870 0.075 0.000 1.127 491 L CA 0.189 55.164 54.840 0.225 0.000 0.884 491 L CB -0.114 42.030 42.059 0.142 0.000 1.065 491 L HN 0.094 nan 8.230 nan 0.000 0.457 492 K N 1.429 121.870 120.400 0.069 0.000 2.074 492 K HA -0.174 4.140 4.320 -0.009 0.000 0.209 492 K C -0.676 175.893 176.600 -0.052 0.000 1.048 492 K CA 1.554 57.850 56.287 0.015 0.000 0.926 492 K CB -0.531 31.996 32.500 0.045 0.000 0.713 492 K HN 0.155 nan 8.250 nan 0.000 0.444 493 P HA -0.095 nan 4.420 nan 0.000 0.223 493 P C 0.929 178.053 177.300 -0.294 0.000 1.151 493 P CA 0.846 63.768 63.100 -0.297 0.000 0.787 493 P CB 0.229 31.570 31.700 -0.598 0.000 0.788 494 V N -1.401 118.360 119.914 -0.255 0.000 2.500 494 V HA -0.008 4.106 4.120 -0.009 0.000 0.243 494 V C 1.270 177.381 176.094 0.028 0.000 1.039 494 V CA 1.143 63.368 62.300 -0.124 0.000 1.053 494 V CB -0.611 31.201 31.823 -0.018 0.000 0.695 494 V HN -0.002 nan 8.190 nan 0.000 0.463 495 L N 0.818 122.065 121.223 0.039 0.000 2.502 495 L HA 0.322 4.656 4.340 -0.009 0.000 0.247 495 L C -1.984 174.925 176.870 0.064 0.000 1.180 495 L CA -1.349 53.537 54.840 0.076 0.000 0.956 495 L CB 1.170 43.263 42.059 0.056 0.000 1.282 495 L HN 0.106 nan 8.230 nan 0.000 0.470 496 P HA -0.167 nan 4.420 nan 0.000 0.215 496 P C 1.368 178.713 177.300 0.076 0.000 1.157 496 P CA 1.197 64.334 63.100 0.063 0.000 0.868 496 P CB 0.304 32.046 31.700 0.070 0.000 0.788 497 K N -0.763 119.696 120.400 0.099 0.000 2.031 497 K HA -0.052 4.263 4.320 -0.009 0.000 0.205 497 K C 2.010 178.677 176.600 0.111 0.000 1.049 497 K CA 0.885 57.232 56.287 0.101 0.000 0.939 497 K CB -1.447 31.118 32.500 0.108 0.000 0.717 497 K HN 0.108 nan 8.250 nan 0.000 0.438 498 L N 1.682 122.989 121.223 0.141 0.000 2.079 498 L HA -0.137 4.198 4.340 -0.009 0.000 0.210 498 L C 1.918 178.846 176.870 0.097 0.000 1.081 498 L CA 1.906 56.833 54.840 0.146 0.000 0.752 498 L CB -0.955 41.187 42.059 0.139 0.000 0.896 498 L HN 0.120 nan 8.230 nan 0.000 0.433 499 T N -0.385 114.208 114.554 0.066 0.000 2.746 499 T HA -0.175 4.169 4.350 -0.009 0.000 0.267 499 T C 1.670 176.405 174.700 0.057 0.000 1.039 499 T CA 1.749 63.872 62.100 0.038 0.000 1.142 499 T CB -0.204 68.676 68.868 0.020 0.000 0.866 499 T HN 0.506 nan 8.240 nan 0.000 0.444 500 E N 0.834 121.074 120.200 0.065 0.000 2.077 500 E HA -0.116 4.228 4.350 -0.009 0.000 0.193 500 E C 2.566 179.217 176.600 0.084 0.000 0.989 500 E CA 0.833 57.274 56.400 0.068 0.000 0.800 500 E CB -0.120 29.619 29.700 0.065 0.000 0.746 500 E HN 0.412 nan 8.360 nan 0.000 0.452 501 R N 0.421 120.974 120.500 0.088 0.000 2.092 501 R HA -0.062 4.272 4.340 -0.009 0.000 0.231 501 R C 2.366 178.740 176.300 0.123 0.000 1.119 501 R CA 1.012 57.164 56.100 0.087 0.000 0.970 501 R CB -0.256 30.079 30.300 0.060 0.000 0.864 501 R HN 0.101 nan 8.270 nan 0.000 0.440 502 A N 1.480 124.395 122.820 0.159 0.000 1.898 502 A HA -0.170 4.144 4.320 -0.009 0.000 0.216 502 A C 1.864 179.597 177.584 0.248 0.000 1.181 502 A CA 1.232 53.449 52.037 0.300 0.000 0.620 502 A CB -0.241 18.907 19.000 0.246 0.000 0.819 502 A HN 0.305 nan 8.150 nan 0.000 0.442 503 E N -0.173 120.106 120.200 0.132 0.000 2.150 503 E HA -0.063 4.281 4.350 -0.009 0.000 0.193 503 E C 2.253 178.915 176.600 0.103 0.000 0.985 503 E CA 0.790 57.242 56.400 0.086 0.000 0.814 503 E CB -0.253 29.480 29.700 0.055 0.000 0.752 503 E HN 0.624 nan 8.360 nan 0.000 0.466 504 A N 1.290 124.189 122.820 0.132 0.000 1.898 504 A HA -0.175 4.139 4.320 -0.009 0.000 0.216 504 A C 1.978 179.683 177.584 0.203 0.000 1.181 504 A CA 1.068 53.189 52.037 0.141 0.000 0.620 504 A CB -0.643 18.438 19.000 0.136 0.000 0.819 504 A HN 0.363 nan 8.150 nan 0.000 0.442 505 F N 0.815 120.821 119.950 0.094 0.000 2.102 505 F HA -0.070 4.451 4.527 -0.010 0.000 0.298 505 F C 1.601 177.501 175.800 0.166 0.000 1.105 505 F CA 1.610 59.693 58.000 0.138 0.000 1.239 505 F CB -0.522 38.497 39.000 0.031 0.000 0.991 505 F HN 0.104 nan 8.300 nan 0.000 0.474 506 L N 0.469 121.530 121.223 -0.270 0.000 2.552 506 L HA -0.040 4.294 4.340 -0.009 0.000 0.227 506 L C 0.488 177.372 176.870 0.023 0.000 1.146 506 L CA 0.575 55.220 54.840 -0.324 0.000 0.858 506 L CB -0.836 41.106 42.059 -0.194 0.000 0.969 506 L HN 0.230 nan 8.230 nan 0.000 0.451 507 N N 0.713 119.442 118.700 0.047 0.000 2.735 507 N HA -0.174 4.561 4.740 -0.009 0.000 0.248 507 N C 0.017 175.600 175.510 0.121 0.000 1.083 507 N CA 1.412 54.511 53.050 0.083 0.000 0.703 507 N CB -0.957 37.544 38.487 0.023 0.000 1.005 507 N HN 0.419 nan 8.380 nan 0.000 0.550 508 T N -1.069 113.527 114.554 0.071 0.000 2.957 508 T HA 0.197 4.542 4.350 -0.009 0.000 0.336 508 T C -1.339 173.369 174.700 0.014 0.000 1.462 508 T CA -0.668 61.456 62.100 0.039 0.000 1.073 508 T CB 1.781 70.645 68.868 -0.007 0.000 1.319 508 T HN 0.208 nan 8.240 nan 0.000 0.485 509 E N 3.587 123.794 120.200 0.012 0.000 2.338 509 E HA 0.381 4.725 4.350 -0.009 0.000 0.272 509 E C -0.606 175.987 176.600 -0.011 0.000 1.029 509 E CA -0.469 55.936 56.400 0.008 0.000 0.872 509 E CB 0.551 30.260 29.700 0.014 0.000 1.015 509 E HN 0.537 nan 8.360 nan 0.000 0.417 510 L N 4.756 125.970 121.223 -0.015 0.000 2.260 510 L HA 0.262 4.597 4.340 -0.009 0.000 0.289 510 L C 0.402 177.270 176.870 -0.003 0.000 1.057 510 L CA -0.447 54.372 54.840 -0.035 0.000 0.811 510 L CB 0.931 42.955 42.059 -0.058 0.000 1.184 510 L HN 0.624 nan 8.230 nan 0.000 0.429 511 T N -1.860 112.694 114.554 -0.001 0.000 2.912 511 T HA 0.164 4.509 4.350 -0.009 0.000 0.288 511 T C 0.765 175.515 174.700 0.085 0.000 1.030 511 T CA -0.746 61.385 62.100 0.052 0.000 1.020 511 T CB 1.784 70.676 68.868 0.039 0.000 1.056 511 T HN 0.645 nan 8.240 nan 0.000 0.480 512 W N 1.469 122.755 121.300 -0.023 0.000 2.335 512 W HA -0.140 4.515 4.660 -0.008 0.000 0.311 512 W C 0.579 177.112 176.519 0.023 0.000 1.213 512 W CA 1.966 59.324 57.345 0.021 0.000 1.274 512 W CB -0.192 29.275 29.460 0.011 0.000 1.148 512 W HN 0.759 nan 8.180 nan 0.000 0.498 513 D N -0.763 119.742 120.400 0.176 0.000 2.277 513 D HA -0.032 4.603 4.640 -0.009 0.000 0.208 513 D C 2.310 178.613 176.300 0.004 0.000 0.962 513 D CA 1.344 55.395 54.000 0.086 0.000 0.865 513 D CB -0.984 39.876 40.800 0.100 0.000 0.939 513 D HN 0.218 nan 8.370 nan 0.000 0.510 514 G N 1.768 110.561 108.800 -0.012 0.000 2.462 514 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.220 514 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.220 514 G C 1.671 176.538 174.900 -0.056 0.000 1.121 514 G CA 0.670 45.748 45.100 -0.035 0.000 0.758 514 G HN 0.484 nan 8.290 nan 0.000 0.559 515 I N -2.210 118.297 120.570 -0.105 0.000 2.700 515 I HA -0.100 4.065 4.170 -0.009 0.000 0.261 515 I C 2.046 178.177 176.117 0.022 0.000 1.219 515 I CA 0.965 62.207 61.300 -0.097 0.000 1.463 515 I CB -0.193 37.643 38.000 -0.273 0.000 1.092 515 I HN 0.012 nan 8.210 nan 0.000 0.452 516 Q N 1.284 121.089 119.800 0.008 0.000 2.364 516 Q HA -0.029 4.305 4.340 -0.009 0.000 0.207 516 Q C 0.170 176.213 176.000 0.072 0.000 0.970 516 Q CA 0.995 56.831 55.803 0.056 0.000 0.888 516 Q CB -0.161 28.594 28.738 0.029 0.000 0.951 516 Q HN 0.688 nan 8.270 nan 0.000 0.469 517 Q N 1.123 120.941 119.800 0.030 0.000 2.456 517 Q HA 0.276 4.611 4.340 -0.009 0.000 0.252 517 Q C -2.250 173.707 176.000 -0.071 0.000 1.042 517 Q CA -1.670 54.120 55.803 -0.023 0.000 0.766 517 Q CB 1.603 30.318 28.738 -0.038 0.000 1.196 517 Q HN 0.032 nan 8.270 nan 0.000 0.504 518 P HA 0.027 nan 4.420 nan 0.000 0.272 518 P C -0.638 176.513 177.300 -0.250 0.000 1.240 518 P CA -0.312 62.610 63.100 -0.296 0.000 0.791 518 P CB 1.064 32.349 31.700 -0.692 0.000 0.978 519 L N 1.625 122.685 121.223 -0.272 0.000 2.325 519 L HA 0.318 4.652 4.340 -0.009 0.000 0.284 519 L C 0.298 177.059 176.870 -0.181 0.000 1.089 519 L CA -0.162 54.494 54.840 -0.308 0.000 0.836 519 L CB -0.347 41.446 42.059 -0.443 0.000 1.184 519 L HN 0.197 nan 8.230 nan 0.000 0.444 520 L N 2.679 123.836 121.223 -0.109 0.000 2.386 520 L HA 0.536 4.871 4.340 -0.009 0.000 0.271 520 L C 0.926 177.803 176.870 0.011 0.000 0.993 520 L CA -0.860 53.943 54.840 -0.062 0.000 0.819 520 L CB 1.888 43.895 42.059 -0.088 0.000 1.294 520 L HN 0.760 nan 8.230 nan 0.000 0.414 521 G N 0.993 109.799 108.800 0.010 0.000 2.395 521 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.300 521 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.300 521 G C -0.327 174.613 174.900 0.067 0.000 0.998 521 G CA 0.599 45.713 45.100 0.024 0.000 1.046 521 G HN 0.870 nan 8.290 nan 0.000 0.513 522 H N -0.912 118.134 119.070 -0.040 0.000 2.495 522 H HA 0.646 5.197 4.556 -0.009 0.000 0.348 522 H C 0.127 175.437 175.328 -0.029 0.000 1.113 522 H CA -1.077 54.947 56.048 -0.040 0.000 1.195 522 H CB 1.315 31.040 29.762 -0.062 0.000 1.521 522 H HN 0.134 nan 8.280 nan 0.000 0.509 523 K N 4.335 124.463 120.400 -0.453 0.000 2.258 523 K HA 0.361 4.675 4.320 -0.009 0.000 0.284 523 K C -1.154 175.277 176.600 -0.281 0.000 1.051 523 K CA -0.423 55.702 56.287 -0.269 0.000 0.923 523 K CB 0.260 32.639 32.500 -0.201 0.000 1.046 523 K HN 0.425 nan 8.250 nan 0.000 0.474 524 V N 1.131 121.004 119.914 -0.067 0.000 2.994 524 V HA 0.647 4.762 4.120 -0.009 0.000 0.318 524 V C -0.518 175.638 176.094 0.104 0.000 1.085 524 V CA -1.050 61.233 62.300 -0.028 0.000 0.998 524 V CB 1.858 33.633 31.823 -0.079 0.000 1.063 524 V HN 0.740 nan 8.190 nan 0.000 0.447 525 N N 1.587 120.414 118.700 0.212 0.000 2.466 525 N HA 0.607 5.341 4.740 -0.009 0.000 0.294 525 N C -2.829 172.921 175.510 0.400 0.000 1.129 525 N CA -1.497 51.707 53.050 0.256 0.000 0.931 525 N CB 1.566 40.179 38.487 0.210 0.000 1.193 525 N HN 0.510 nan 8.380 nan 0.000 0.500 526 P HA 0.298 nan 4.420 nan 0.000 0.274 526 P C -0.988 176.399 177.300 0.144 0.000 1.237 526 P CA -0.101 63.041 63.100 0.071 0.000 0.793 526 P CB 0.392 32.085 31.700 -0.011 0.000 0.977 527 F N -1.263 118.667 119.950 -0.034 0.000 2.613 527 F HA 0.668 5.190 4.527 -0.009 0.000 0.310 527 F C 0.925 176.680 175.800 -0.074 0.000 1.085 527 F CA -1.352 56.616 58.000 -0.053 0.000 0.945 527 F CB 1.094 40.032 39.000 -0.103 0.000 1.298 527 F HN 0.057 nan 8.300 nan 0.000 0.455 528 K N 2.330 122.837 120.400 0.177 0.000 1.975 528 K HA 0.469 4.783 4.320 -0.009 0.000 0.224 528 K C -0.255 176.425 176.600 0.135 0.000 1.038 528 K CA 1.808 58.144 56.287 0.082 0.000 1.009 528 K CB -0.465 32.079 32.500 0.072 0.000 0.750 528 K HN 1.041 nan 8.250 nan 0.000 0.445 529 A N -0.475 122.463 122.820 0.197 0.000 2.485 529 A HA 0.357 4.671 4.320 -0.009 0.000 0.285 529 A C 0.184 177.838 177.584 0.117 0.000 1.045 529 A CA -0.659 51.488 52.037 0.183 0.000 0.792 529 A CB 0.708 19.747 19.000 0.066 0.000 1.307 529 A HN 0.358 nan 8.150 nan 0.000 0.406 530 L N 0.681 121.932 121.223 0.047 0.000 2.131 530 L HA 0.000 4.334 4.340 -0.009 0.000 0.210 530 L C 0.256 177.203 176.870 0.129 0.000 1.092 530 L CA 1.518 56.329 54.840 -0.048 0.000 0.759 530 L CB -0.148 41.758 42.059 -0.256 0.000 0.903 530 L HN 0.733 nan 8.230 nan 0.000 0.435 531 Y N -0.505 119.786 120.300 -0.016 0.000 2.424 531 Y HA 0.311 4.855 4.550 -0.010 0.000 0.323 531 Y C -0.743 175.160 175.900 0.005 0.000 1.174 531 Y CA -1.332 56.769 58.100 0.002 0.000 1.060 531 Y CB 1.097 39.556 38.460 -0.002 0.000 1.314 531 Y HN -0.086 nan 8.280 nan 0.000 0.439 532 N N 4.028 122.628 118.700 -0.167 0.000 2.472 532 N HA 0.483 5.217 4.740 -0.009 0.000 0.289 532 N C -0.715 174.801 175.510 0.010 0.000 1.156 532 N CA -0.837 52.180 53.050 -0.056 0.000 0.940 532 N CB 1.433 39.862 38.487 -0.097 0.000 1.200 532 N HN 0.585 nan 8.380 nan 0.000 0.511 533 R N 0.364 120.886 120.500 0.036 0.000 2.679 533 R HA 0.405 4.739 4.340 -0.009 0.000 0.269 533 R C 0.431 176.760 176.300 0.048 0.000 1.076 533 R CA -0.183 55.949 56.100 0.054 0.000 1.160 533 R CB 0.499 30.820 30.300 0.035 0.000 1.054 533 R HN 0.596 nan 8.270 nan 0.000 0.507 534 I N -2.045 118.563 120.570 0.063 0.000 3.023 534 I HA 0.628 4.793 4.170 -0.009 0.000 0.312 534 I C -0.980 175.194 176.117 0.095 0.000 1.056 534 I CA -1.135 60.235 61.300 0.117 0.000 1.033 534 I CB 2.381 40.488 38.000 0.178 0.000 1.233 534 I HN 0.617 nan 8.210 nan 0.000 0.462 535 D N 1.878 122.366 120.400 0.146 0.000 2.596 535 D HA 0.324 4.958 4.640 -0.009 0.000 0.262 535 D C 0.288 176.677 176.300 0.148 0.000 1.210 535 D CA -0.798 53.266 54.000 0.108 0.000 0.873 535 D CB 1.027 41.868 40.800 0.068 0.000 1.408 535 D HN 0.372 nan 8.370 nan 0.000 0.441 536 M N 0.040 119.705 119.600 0.108 0.000 2.374 536 M HA 0.015 4.490 4.480 -0.009 0.000 0.264 536 M C 1.685 178.044 176.300 0.098 0.000 1.067 536 M CA 1.175 56.543 55.300 0.113 0.000 1.103 536 M CB -0.891 31.758 32.600 0.081 0.000 1.402 536 M HN 0.516 nan 8.290 nan 0.000 0.444 537 R N -0.253 120.291 120.500 0.074 0.000 2.096 537 R HA -0.152 4.182 4.340 -0.009 0.000 0.235 537 R C 2.130 178.456 176.300 0.044 0.000 1.127 537 R CA 1.243 57.371 56.100 0.046 0.000 0.968 537 R CB -0.238 30.078 30.300 0.027 0.000 0.861 537 R HN 0.550 nan 8.270 nan 0.000 0.440 538 Q N -0.039 119.801 119.800 0.067 0.000 2.119 538 Q HA -0.099 4.235 4.340 -0.009 0.000 0.201 538 Q C 2.202 178.237 176.000 0.059 0.000 0.972 538 Q CA 1.251 57.056 55.803 0.003 0.000 0.847 538 Q CB 0.047 28.767 28.738 -0.031 0.000 0.903 538 Q HN 0.150 nan 8.270 nan 0.000 0.433 539 V N 1.484 121.550 119.914 0.254 0.000 2.295 539 V HA -0.258 3.857 4.120 -0.009 0.000 0.246 539 V C 1.872 178.002 176.094 0.060 0.000 1.049 539 V CA 1.985 64.427 62.300 0.237 0.000 1.024 539 V CB -0.471 31.486 31.823 0.224 0.000 0.648 539 V HN 0.376 nan 8.190 nan 0.000 0.447 540 E N 0.428 120.656 120.200 0.047 0.000 2.153 540 E HA -0.184 4.161 4.350 -0.009 0.000 0.194 540 E C 2.262 178.847 176.600 -0.025 0.000 0.988 540 E CA 1.253 57.662 56.400 0.015 0.000 0.811 540 E CB -0.322 29.393 29.700 0.025 0.000 0.746 540 E HN 0.617 nan 8.360 nan 0.000 0.466 541 A N 1.319 124.114 122.820 -0.043 0.000 1.930 541 A HA -0.126 4.188 4.320 -0.009 0.000 0.217 541 A C 2.174 179.620 177.584 -0.229 0.000 1.175 541 A CA 0.842 52.849 52.037 -0.049 0.000 0.627 541 A CB -0.428 18.589 19.000 0.029 0.000 0.815 541 A HN 0.231 nan 8.150 nan 0.000 0.443 542 L N 0.020 120.941 121.223 -0.504 0.000 2.017 542 L HA -0.103 4.231 4.340 -0.009 0.000 0.208 542 L C 2.314 178.998 176.870 -0.311 0.000 1.073 542 L CA 2.013 56.344 54.840 -0.849 0.000 0.745 542 L CB -0.612 41.112 42.059 -0.557 0.000 0.894 542 L HN 0.131 nan 8.230 nan 0.000 0.432 543 V N -0.074 119.757 119.914 -0.138 0.000 2.295 543 V HA -0.261 3.854 4.120 -0.009 0.000 0.246 543 V C 2.680 178.759 176.094 -0.025 0.000 1.049 543 V CA 1.836 64.111 62.300 -0.042 0.000 1.024 543 V CB -0.724 31.097 31.823 -0.003 0.000 0.648 543 V HN 0.576 nan 8.190 nan 0.000 0.447 544 E N 1.115 121.296 120.200 -0.031 0.000 2.077 544 E HA -0.181 4.163 4.350 -0.009 0.000 0.193 544 E C 2.032 178.637 176.600 0.008 0.000 0.989 544 E CA 1.735 58.133 56.400 -0.003 0.000 0.800 544 E CB -0.508 29.193 29.700 0.001 0.000 0.746 544 E HN 0.516 nan 8.360 nan 0.000 0.452 545 A N -0.481 122.338 122.820 -0.002 0.000 2.119 545 A HA -0.017 4.298 4.320 -0.009 0.000 0.217 545 A C 2.182 179.795 177.584 0.049 0.000 1.153 545 A CA 1.388 53.453 52.037 0.047 0.000 0.692 545 A CB -0.215 18.867 19.000 0.136 0.000 0.799 545 A HN 0.231 nan 8.150 nan 0.000 0.458 546 S N -0.518 115.199 115.700 0.029 0.000 2.524 546 S HA 0.103 4.567 4.470 -0.009 0.000 0.216 546 S C 0.942 175.591 174.600 0.081 0.000 0.987 546 S CA -0.032 58.204 58.200 0.060 0.000 0.909 546 S CB 0.127 63.359 63.200 0.052 0.000 0.781 546 S HN 0.562 nan 8.310 nan 0.000 0.521 547 K N 0.000 120.435 120.400 0.058 0.000 2.780 547 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 547 K CA 0.000 56.321 56.287 0.057 0.000 0.838 547 K CB 0.000 32.523 32.500 0.038 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543