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 3h9c_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL 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 LDAPIGYMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFHSL 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 0.000 177.675 177.584 0.152 0.000 1.274 4 A CA 0.000 52.125 52.037 0.147 0.000 0.836 4 A CB 0.000 19.040 19.000 0.066 0.000 0.831 5 K N 1.062 121.600 120.400 0.230 0.000 2.219 5 K HA 0.400 4.717 4.320 -0.005 0.000 0.258 5 K C -0.390 176.217 176.600 0.010 0.000 1.008 5 K CA 0.185 56.460 56.287 -0.020 0.000 0.928 5 K CB 0.611 32.934 32.500 -0.295 0.000 0.983 5 K HN 0.217 nan 8.250 nan 0.000 0.484 6 K N 2.404 122.767 120.400 -0.062 0.000 2.265 6 K HA 0.402 4.719 4.320 -0.005 0.000 0.267 6 K C -0.637 175.943 176.600 -0.034 0.000 0.994 6 K CA -0.321 55.938 56.287 -0.046 0.000 0.860 6 K CB 0.885 33.224 32.500 -0.269 0.000 1.099 6 K HN 0.401 nan 8.250 nan 0.000 0.448 7 I N 4.209 124.869 120.570 0.150 0.000 2.466 7 I HA 0.312 4.479 4.170 -0.005 0.000 0.289 7 I C -0.830 175.426 176.117 0.233 0.000 1.026 7 I CA -0.849 60.556 61.300 0.176 0.000 1.078 7 I CB 1.780 39.916 38.000 0.226 0.000 1.249 7 I HN 0.401 nan 8.210 nan 0.000 0.429 8 L N 7.587 128.871 121.223 0.102 0.000 2.287 8 L HA 0.664 5.001 4.340 -0.005 0.000 0.287 8 L C -1.160 175.738 176.870 0.047 0.000 1.022 8 L CA -0.558 54.252 54.840 -0.050 0.000 0.814 8 L CB 1.361 43.185 42.059 -0.392 0.000 1.217 8 L HN 0.346 nan 8.230 nan 0.000 0.420 9 V N 3.269 123.314 119.914 0.218 0.000 2.540 9 V HA 0.593 4.710 4.120 -0.005 0.000 0.302 9 V C 0.133 176.472 176.094 0.408 0.000 1.035 9 V CA -0.415 62.089 62.300 0.340 0.000 0.873 9 V CB 2.139 34.226 31.823 0.440 0.000 0.992 9 V HN 0.864 nan 8.190 nan 0.000 0.428 10 T N 0.866 115.620 114.554 0.332 0.000 2.924 10 T HA 0.677 5.024 4.350 -0.005 0.000 0.291 10 T C -0.466 174.471 174.700 0.396 0.000 1.045 10 T CA -0.607 61.694 62.100 0.334 0.000 1.015 10 T CB 1.641 70.505 68.868 -0.006 0.000 1.103 10 T HN 0.605 nan 8.240 nan 0.000 0.496 11 C N 1.414 120.910 119.300 0.327 0.000 2.470 11 C HA 0.899 5.356 4.460 -0.005 0.000 0.341 11 C C 1.242 176.361 174.990 0.216 0.000 1.190 11 C CA -0.745 58.366 59.018 0.156 0.000 1.904 11 C CB 0.853 28.425 27.740 -0.279 0.000 2.354 11 C HN 1.233 nan 8.230 nan 0.000 0.509 12 A N 1.596 124.525 122.820 0.181 0.000 2.520 12 A HA 0.377 4.694 4.320 -0.005 0.000 0.235 12 A C -0.166 177.531 177.584 0.188 0.000 1.065 12 A CA 0.115 52.282 52.037 0.217 0.000 0.764 12 A CB -0.067 19.019 19.000 0.143 0.000 1.002 12 A HN 0.824 nan 8.150 nan 0.000 0.502 13 L N 3.337 124.607 121.223 0.078 0.000 2.369 13 L HA 0.235 4.572 4.340 -0.005 0.000 0.279 13 L C -2.078 174.860 176.870 0.115 0.000 1.108 13 L CA -1.621 53.228 54.840 0.015 0.000 0.852 13 L CB 0.311 42.276 42.059 -0.156 0.000 1.169 13 L HN 0.445 nan 8.230 nan 0.000 0.452 14 P HA -0.049 nan 4.420 nan 0.000 0.268 14 P C -0.690 176.759 177.300 0.250 0.000 1.204 14 P CA -0.142 63.091 63.100 0.222 0.000 0.768 14 P CB 0.268 31.984 31.700 0.027 0.000 0.842 15 Y N 3.011 123.405 120.300 0.158 0.000 2.610 15 Y HA 0.187 4.733 4.550 -0.006 0.000 0.332 15 Y C 1.361 177.388 175.900 0.213 0.000 1.201 15 Y CA -0.188 57.992 58.100 0.134 0.000 1.465 15 Y CB 0.465 38.999 38.460 0.124 0.000 1.283 15 Y HN 0.528 nan 8.280 nan 0.000 0.563 16 A N 4.655 127.221 122.820 -0.423 0.000 2.239 16 A HA -0.106 4.211 4.320 -0.005 0.000 0.209 16 A C 1.319 178.598 177.584 -0.508 0.000 1.171 16 A CA 0.953 52.767 52.037 -0.373 0.000 0.768 16 A CB -0.602 18.213 19.000 -0.308 0.000 0.790 16 A HN 0.887 nan 8.150 nan 0.000 0.478 17 N N -0.259 117.898 118.700 -0.904 0.000 2.458 17 N HA 0.315 5.052 4.740 -0.005 0.000 0.274 17 N C -0.033 175.536 175.510 0.099 0.000 1.242 17 N CA 0.292 53.141 53.050 -0.335 0.000 0.904 17 N CB 0.232 38.599 38.487 -0.199 0.000 1.206 17 N HN 0.330 nan 8.380 nan 0.000 0.510 18 G N -0.376 108.534 108.800 0.184 0.000 2.733 18 G HA2 0.289 4.247 3.960 -0.005 0.000 0.297 18 G HA3 0.289 4.247 3.960 -0.005 0.000 0.297 18 G C -1.051 174.037 174.900 0.313 0.000 1.422 18 G CA -0.316 44.965 45.100 0.302 0.000 0.942 18 G HN 0.106 nan 8.290 nan 0.000 0.510 19 S N 0.527 116.380 115.700 0.256 0.000 2.585 19 S HA 0.340 4.807 4.470 -0.005 0.000 0.273 19 S C 0.813 175.426 174.600 0.021 0.000 1.339 19 S CA -0.518 57.785 58.200 0.172 0.000 1.028 19 S CB 0.588 63.870 63.200 0.136 0.000 0.906 19 S HN 0.417 nan 8.310 nan 0.000 0.528 20 I N 3.560 123.976 120.570 -0.257 0.000 2.618 20 I HA 0.145 4.312 4.170 -0.005 0.000 0.284 20 I C 0.664 176.699 176.117 -0.136 0.000 1.146 20 I CA 0.340 61.321 61.300 -0.531 0.000 1.425 20 I CB -0.889 36.623 38.000 -0.814 0.000 1.383 20 I HN 0.761 nan 8.210 nan 0.000 0.562 21 H N 4.478 123.676 119.070 0.214 0.000 2.896 21 H HA 0.549 5.102 4.556 -0.005 0.000 0.318 21 H C 0.546 175.869 175.328 -0.009 0.000 1.409 21 H CA -0.980 55.060 56.048 -0.012 0.000 1.328 21 H CB 0.456 30.115 29.762 -0.172 0.000 1.940 21 H HN 0.296 nan 8.280 nan 0.000 0.665 22 L N -0.183 121.138 121.223 0.163 0.000 2.191 22 L HA -0.049 4.288 4.340 -0.005 0.000 0.212 22 L C 2.397 179.376 176.870 0.181 0.000 1.103 22 L CA 1.454 56.345 54.840 0.085 0.000 0.769 22 L CB -0.748 41.327 42.059 0.026 0.000 0.908 22 L HN 0.967 nan 8.230 nan 0.000 0.438 23 G N -0.693 108.333 108.800 0.377 0.000 2.433 23 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.216 23 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.216 23 G C 1.158 176.105 174.900 0.078 0.000 1.186 23 G CA 0.808 46.048 45.100 0.234 0.000 0.779 23 G HN 0.408 nan 8.290 nan 0.000 0.543 24 H N -0.298 118.773 119.070 0.002 0.000 2.353 24 H HA -0.055 4.498 4.556 -0.005 0.000 0.298 24 H C 2.739 178.141 175.328 0.123 0.000 1.103 24 H CA 1.754 57.826 56.048 0.039 0.000 1.293 24 H CB -0.042 29.648 29.762 -0.121 0.000 1.372 24 H HN 0.165 nan 8.280 nan 0.000 0.501 25 M N -0.110 119.565 119.600 0.126 0.000 2.213 25 M HA -0.094 4.383 4.480 -0.005 0.000 0.263 25 M C 2.244 178.582 176.300 0.064 0.000 1.062 25 M CA 0.801 56.115 55.300 0.024 0.000 1.105 25 M CB -0.861 31.561 32.600 -0.297 0.000 1.385 25 M HN 0.288 nan 8.290 nan 0.000 0.417 26 L N 0.777 121.944 121.223 -0.094 0.000 2.012 26 L HA -0.202 4.135 4.340 -0.005 0.000 0.210 26 L C 2.351 179.009 176.870 -0.353 0.000 1.073 26 L CA 2.142 56.683 54.840 -0.499 0.000 0.748 26 L CB -0.796 40.814 42.059 -0.749 0.000 0.891 26 L HN 0.418 nan 8.230 nan 0.000 0.431 27 E N -1.700 118.316 120.200 -0.307 0.000 2.047 27 E HA -0.247 4.100 4.350 -0.005 0.000 0.191 27 E C 2.152 178.685 176.600 -0.112 0.000 0.987 27 E CA 1.331 57.566 56.400 -0.276 0.000 0.799 27 E CB -0.240 29.458 29.700 -0.005 0.000 0.752 27 E HN 0.685 nan 8.360 nan 0.000 0.449 28 H N -0.176 118.887 119.070 -0.012 0.000 2.428 28 H HA -0.044 4.509 4.556 -0.005 0.000 0.296 28 H C 2.327 177.664 175.328 0.015 0.000 1.062 28 H CA 1.240 57.306 56.048 0.030 0.000 1.350 28 H CB 0.162 29.922 29.762 -0.002 0.000 1.403 28 H HN 0.275 nan 8.280 nan 0.000 0.533 29 I N 0.838 121.481 120.570 0.122 0.000 2.252 29 I HA -0.268 3.900 4.170 -0.005 0.000 0.245 29 I C 2.868 179.015 176.117 0.050 0.000 1.102 29 I CA 1.016 62.382 61.300 0.108 0.000 1.385 29 I CB -0.230 37.880 38.000 0.183 0.000 1.064 29 I HN 0.238 nan 8.210 nan 0.000 0.414 30 Q N 1.176 120.969 119.800 -0.012 0.000 2.061 30 Q HA -0.263 4.074 4.340 -0.005 0.000 0.204 30 Q C 2.326 178.184 176.000 -0.236 0.000 0.984 30 Q CA 2.219 58.030 55.803 0.014 0.000 0.846 30 Q CB -0.129 28.535 28.738 -0.122 0.000 0.902 30 Q HN 0.543 nan 8.270 nan 0.000 0.421 31 A N 0.635 123.052 122.820 -0.671 0.000 1.902 31 A HA -0.239 4.079 4.320 -0.005 0.000 0.217 31 A C 1.727 178.957 177.584 -0.590 0.000 1.181 31 A CA 1.908 53.244 52.037 -1.168 0.000 0.623 31 A CB -0.887 17.539 19.000 -0.957 0.000 0.818 31 A HN 0.625 nan 8.150 nan 0.000 0.443 32 D N -0.690 119.538 120.400 -0.287 0.000 2.117 32 D HA -0.118 4.520 4.640 -0.005 0.000 0.197 32 D C 1.787 177.999 176.300 -0.148 0.000 0.987 32 D CA 1.425 55.322 54.000 -0.172 0.000 0.829 32 D CB -0.053 40.782 40.800 0.059 0.000 0.961 32 D HN 0.139 nan 8.370 nan 0.000 0.460 33 V N -0.309 119.539 119.914 -0.111 0.000 2.287 33 V HA -0.204 3.913 4.120 -0.005 0.000 0.248 33 V C 1.973 177.962 176.094 -0.175 0.000 1.053 33 V CA 1.820 63.975 62.300 -0.242 0.000 1.027 33 V CB -0.721 30.852 31.823 -0.415 0.000 0.646 33 V HN 0.434 nan 8.190 nan 0.000 0.447 34 W N 0.289 121.523 121.300 -0.110 0.000 2.355 34 W HA -0.172 4.485 4.660 -0.005 0.000 0.309 34 W C 2.394 178.886 176.519 -0.046 0.000 1.206 34 W CA 2.031 59.397 57.345 0.036 0.000 1.284 34 W CB -0.410 29.162 29.460 0.187 0.000 1.145 34 W HN 0.013 nan 8.180 nan 0.000 0.502 35 V N 1.055 120.950 119.914 -0.032 0.000 2.287 35 V HA -0.334 3.783 4.120 -0.005 0.000 0.248 35 V C 2.449 178.430 176.094 -0.189 0.000 1.053 35 V CA 2.349 64.540 62.300 -0.181 0.000 1.027 35 V CB -0.830 30.741 31.823 -0.420 0.000 0.646 35 V HN 0.151 nan 8.190 nan 0.000 0.447 36 R N -1.344 119.056 120.500 -0.166 0.000 2.096 36 R HA -0.204 4.133 4.340 -0.005 0.000 0.235 36 R C 2.312 178.496 176.300 -0.193 0.000 1.127 36 R CA 2.079 58.093 56.100 -0.145 0.000 0.968 36 R CB -0.527 29.697 30.300 -0.127 0.000 0.861 36 R HN 0.683 nan 8.270 nan 0.000 0.440 37 Y N 1.771 121.842 120.300 -0.381 0.000 2.145 37 Y HA -0.258 4.289 4.550 -0.005 0.000 0.286 37 Y C 2.382 178.037 175.900 -0.408 0.000 1.145 37 Y CA 1.424 59.261 58.100 -0.438 0.000 1.148 37 Y CB 0.077 38.217 38.460 -0.534 0.000 0.981 37 Y HN -0.015 nan 8.280 nan 0.000 0.507 38 Q N 0.608 120.073 119.800 -0.559 0.000 2.135 38 Q HA -0.194 4.143 4.340 -0.005 0.000 0.204 38 Q C 2.264 178.058 176.000 -0.343 0.000 0.981 38 Q CA 1.777 57.277 55.803 -0.506 0.000 0.856 38 Q CB -0.426 28.019 28.738 -0.488 0.000 0.902 38 Q HN 0.587 nan 8.270 nan 0.000 0.425 39 R N -0.137 120.206 120.500 -0.262 0.000 2.096 39 R HA 0.022 4.359 4.340 -0.005 0.000 0.235 39 R C 2.376 178.537 176.300 -0.231 0.000 1.127 39 R CA 1.044 57.038 56.100 -0.176 0.000 0.968 39 R CB -0.232 30.014 30.300 -0.090 0.000 0.861 39 R HN 0.274 nan 8.270 nan 0.000 0.440 40 M N 0.149 119.573 119.600 -0.294 0.000 2.279 40 M HA -0.111 4.366 4.480 -0.005 0.000 0.264 40 M C 1.314 177.401 176.300 -0.356 0.000 1.062 40 M CA 1.346 56.498 55.300 -0.246 0.000 1.099 40 M CB 0.074 32.569 32.600 -0.175 0.000 1.394 40 M HN -0.066 nan 8.290 nan 0.000 0.426 41 R N -0.124 120.013 120.500 -0.606 0.000 2.334 41 R HA 0.210 4.547 4.340 -0.005 0.000 0.220 41 R C 1.133 177.038 176.300 -0.659 0.000 0.917 41 R CA 0.611 56.316 56.100 -0.658 0.000 1.073 41 R CB -0.477 29.325 30.300 -0.831 0.000 1.056 41 R HN 0.559 nan 8.270 nan 0.000 0.506 42 G N 0.728 109.234 108.800 -0.489 0.000 2.141 42 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.231 42 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.231 42 G C -0.238 174.462 174.900 -0.334 0.000 0.984 42 G CA -0.008 44.880 45.100 -0.354 0.000 0.660 42 G HN 0.509 nan 8.290 nan 0.000 0.525 43 H N 0.233 119.227 119.070 -0.126 0.000 2.547 43 H HA 0.493 5.046 4.556 -0.004 0.000 0.362 43 H C 0.527 175.838 175.328 -0.028 0.000 1.181 43 H CA 0.089 56.089 56.048 -0.080 0.000 1.376 43 H CB 0.949 30.645 29.762 -0.111 0.000 1.488 43 H HN 0.319 nan 8.280 nan 0.000 0.583 44 E N 2.244 122.540 120.200 0.161 0.000 2.129 44 E HA 0.208 4.556 4.350 -0.005 0.000 0.283 44 E C -1.244 175.466 176.600 0.182 0.000 1.080 44 E CA -0.443 56.049 56.400 0.153 0.000 0.867 44 E CB 0.324 30.125 29.700 0.169 0.000 1.056 44 E HN 0.253 nan 8.360 nan 0.000 0.404 45 V N 4.627 124.638 119.914 0.161 0.000 2.555 45 V HA 0.330 4.448 4.120 -0.005 0.000 0.302 45 V C -0.572 175.645 176.094 0.204 0.000 1.038 45 V CA -0.988 61.415 62.300 0.172 0.000 0.887 45 V CB 1.814 33.705 31.823 0.113 0.000 0.991 45 V HN 0.686 nan 8.190 nan 0.000 0.434 46 N N 3.502 122.329 118.700 0.213 0.000 2.524 46 N HA 0.469 5.206 4.740 -0.005 0.000 0.261 46 N C -1.387 174.318 175.510 0.326 0.000 0.998 46 N CA -0.407 52.787 53.050 0.240 0.000 0.915 46 N CB 1.458 40.038 38.487 0.156 0.000 1.187 46 N HN 0.601 nan 8.380 nan 0.000 0.507 47 F N 4.857 124.928 119.950 0.201 0.000 2.361 47 F HA 0.518 5.041 4.527 -0.006 0.000 0.364 47 F C -1.154 174.829 175.800 0.304 0.000 1.120 47 F CA -1.531 56.612 58.000 0.239 0.000 1.102 47 F CB 0.272 39.396 39.000 0.205 0.000 1.183 47 F HN 0.280 nan 8.300 nan 0.000 0.476 48 I N 6.324 127.151 120.570 0.428 0.000 2.465 48 I HA 0.381 4.548 4.170 -0.005 0.000 0.291 48 I C -0.123 176.068 176.117 0.123 0.000 1.014 48 I CA -0.534 60.914 61.300 0.246 0.000 1.093 48 I CB 1.024 39.212 38.000 0.314 0.000 1.267 48 I HN 0.668 nan 8.210 nan 0.000 0.431 49 C N 4.334 123.559 119.300 -0.125 0.000 3.316 49 C HA 0.987 5.444 4.460 -0.005 0.000 0.360 49 C C -1.068 173.525 174.990 -0.661 0.000 1.560 49 C CA 0.192 59.011 59.018 -0.331 0.000 1.229 49 C CB 1.700 29.139 27.740 -0.502 0.000 1.823 49 C HN 1.056 nan 8.230 nan 0.000 0.440 50 A N 1.652 123.919 122.820 -0.923 0.000 2.549 50 A HA 0.581 4.898 4.320 -0.005 0.000 0.291 50 A C -2.213 175.067 177.584 -0.506 0.000 1.034 50 A CA -0.338 51.208 52.037 -0.817 0.000 0.655 50 A CB 0.514 19.326 19.000 -0.314 0.000 1.299 50 A HN 0.734 nan 8.150 nan 0.000 0.427 51 D N 1.068 121.365 120.400 -0.171 0.000 2.302 51 D HA 0.438 5.076 4.640 -0.005 0.000 0.248 51 D C -0.850 175.397 176.300 -0.089 0.000 1.094 51 D CA 0.635 54.654 54.000 0.031 0.000 0.897 51 D CB 1.317 42.195 40.800 0.130 0.000 1.200 51 D HN 0.431 nan 8.370 nan 0.000 0.429 52 D N 1.327 121.694 120.400 -0.054 0.000 2.393 52 D HA 0.324 4.961 4.640 -0.005 0.000 0.232 52 D C -0.242 175.998 176.300 -0.101 0.000 1.192 52 D CA -0.416 53.523 54.000 -0.102 0.000 0.882 52 D CB 0.755 41.536 40.800 -0.033 0.000 1.038 52 D HN 0.298 nan 8.370 nan 0.000 0.499 53 A N 3.944 126.637 122.820 -0.212 0.000 2.431 53 A HA 0.145 4.462 4.320 -0.005 0.000 0.239 53 A C 0.404 177.957 177.584 -0.051 0.000 1.230 53 A CA -0.057 51.880 52.037 -0.167 0.000 0.928 53 A CB -0.047 18.866 19.000 -0.146 0.000 1.006 53 A HN 0.658 nan 8.150 nan 0.000 0.520 54 H N -1.356 117.656 119.070 -0.096 0.000 2.559 54 H HA 0.609 5.161 4.556 -0.007 0.000 0.343 54 H C 0.701 175.972 175.328 -0.095 0.000 1.209 54 H CA -0.042 55.896 56.048 -0.184 0.000 1.287 54 H CB 1.474 31.033 29.762 -0.339 0.000 1.650 54 H HN 0.573 nan 8.280 nan 0.000 0.567 55 G N -0.460 108.235 108.800 -0.176 0.000 2.381 55 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.672 55 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.672 55 G C 0.529 175.239 174.900 -0.316 0.000 1.324 55 G CA -0.191 44.723 45.100 -0.310 0.000 0.975 55 G HN 0.533 nan 8.290 nan 0.000 0.593 56 T N 1.389 115.856 114.554 -0.147 0.000 2.708 56 T HA -0.026 4.321 4.350 -0.005 0.000 0.266 56 T C -0.123 174.543 174.700 -0.057 0.000 1.037 56 T CA 2.552 64.598 62.100 -0.090 0.000 1.146 56 T CB -0.777 68.118 68.868 0.046 0.000 0.865 56 T HN 0.363 nan 8.240 nan 0.000 0.435 57 P HA 0.015 nan 4.420 nan 0.000 0.215 57 P C 1.452 178.827 177.300 0.126 0.000 1.153 57 P CA 0.917 64.154 63.100 0.228 0.000 0.853 57 P CB -0.153 31.771 31.700 0.374 0.000 0.788 58 I N -1.663 118.961 120.570 0.089 0.000 2.252 58 I HA -0.233 3.934 4.170 -0.005 0.000 0.245 58 I C 2.523 178.550 176.117 -0.151 0.000 1.102 58 I CA 1.368 62.644 61.300 -0.040 0.000 1.385 58 I CB -0.426 37.547 38.000 -0.046 0.000 1.064 58 I HN -0.047 nan 8.210 nan 0.000 0.414 59 M N 0.617 120.121 119.600 -0.160 0.000 2.108 59 M HA -0.254 4.224 4.480 -0.005 0.000 0.261 59 M C 2.250 178.445 176.300 -0.175 0.000 1.066 59 M CA 2.008 57.180 55.300 -0.213 0.000 1.107 59 M CB -0.034 32.455 32.600 -0.186 0.000 1.356 59 M HN 0.198 nan 8.290 nan 0.000 0.406 60 L N -0.146 120.992 121.223 -0.142 0.000 2.109 60 L HA -0.184 4.154 4.340 -0.005 0.000 0.207 60 L C 2.483 179.314 176.870 -0.065 0.000 1.086 60 L CA 1.076 55.843 54.840 -0.121 0.000 0.760 60 L CB -0.634 41.320 42.059 -0.174 0.000 0.910 60 L HN 0.278 nan 8.230 nan 0.000 0.437 61 K N 0.826 121.202 120.400 -0.039 0.000 2.026 61 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 61 K C 2.070 178.624 176.600 -0.075 0.000 1.048 61 K CA 1.569 57.840 56.287 -0.027 0.000 0.929 61 K CB -0.266 32.228 32.500 -0.009 0.000 0.713 61 K HN 0.202 nan 8.250 nan 0.000 0.439 62 A N 0.604 123.344 122.820 -0.132 0.000 1.933 62 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 62 A C 2.090 179.600 177.584 -0.123 0.000 1.175 62 A CA 1.735 53.677 52.037 -0.158 0.000 0.628 62 A CB -0.570 18.278 19.000 -0.253 0.000 0.814 62 A HN 0.532 nan 8.150 nan 0.000 0.444 63 Q N -0.767 118.963 119.800 -0.115 0.000 2.084 63 Q HA -0.238 4.099 4.340 -0.005 0.000 0.202 63 Q C 2.296 178.259 176.000 -0.062 0.000 0.978 63 Q CA 1.721 57.471 55.803 -0.088 0.000 0.844 63 Q CB -0.214 28.471 28.738 -0.088 0.000 0.898 63 Q HN 0.784 nan 8.270 nan 0.000 0.426 64 Q N 0.282 120.053 119.800 -0.049 0.000 2.124 64 Q HA -0.116 4.221 4.340 -0.005 0.000 0.202 64 Q C 1.921 177.901 176.000 -0.032 0.000 0.977 64 Q CA 0.970 56.755 55.803 -0.028 0.000 0.850 64 Q CB -0.000 28.733 28.738 -0.008 0.000 0.901 64 Q HN 0.371 nan 8.270 nan 0.000 0.429 65 L N -0.891 120.305 121.223 -0.045 0.000 2.478 65 L HA 0.068 4.405 4.340 -0.005 0.000 0.223 65 L C 1.093 177.934 176.870 -0.048 0.000 1.140 65 L CA 0.408 55.221 54.840 -0.046 0.000 0.842 65 L CB -0.214 41.810 42.059 -0.058 0.000 0.953 65 L HN 0.446 nan 8.230 nan 0.000 0.452 66 G N 1.617 110.385 108.800 -0.053 0.000 2.198 66 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 66 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 66 G C 0.154 175.020 174.900 -0.058 0.000 1.025 66 G CA 0.696 45.766 45.100 -0.050 0.000 0.769 66 G HN 0.496 nan 8.290 nan 0.000 0.507 67 I N -3.205 117.319 120.570 -0.077 0.000 3.108 67 I HA 0.852 5.019 4.170 -0.005 0.000 0.312 67 I C 0.618 176.664 176.117 -0.117 0.000 1.095 67 I CA -0.752 60.497 61.300 -0.085 0.000 1.000 67 I CB 1.782 39.731 38.000 -0.084 0.000 1.229 67 I HN 0.207 nan 8.210 nan 0.000 0.454 68 T N -0.445 114.039 114.554 -0.117 0.000 2.926 68 T HA 0.291 4.638 4.350 -0.005 0.000 0.307 68 T C -1.927 172.618 174.700 -0.258 0.000 1.059 68 T CA -1.106 60.900 62.100 -0.157 0.000 1.122 68 T CB 0.746 69.552 68.868 -0.104 0.000 0.972 68 T HN 0.515 nan 8.240 nan 0.000 0.545 69 P HA -0.041 nan 4.420 nan 0.000 0.218 69 P C 1.249 178.212 177.300 -0.562 0.000 1.149 69 P CA 0.893 63.558 63.100 -0.725 0.000 0.817 69 P CB 0.074 30.828 31.700 -1.576 0.000 0.785 70 E N -0.353 119.637 120.200 -0.351 0.000 2.085 70 E HA -0.229 4.119 4.350 -0.005 0.000 0.194 70 E C 2.196 178.745 176.600 -0.085 0.000 0.994 70 E CA 1.175 57.516 56.400 -0.098 0.000 0.801 70 E CB -0.755 28.977 29.700 0.054 0.000 0.743 70 E HN 0.351 nan 8.360 nan 0.000 0.453 71 Q N 0.007 119.746 119.800 -0.102 0.000 2.084 71 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 71 Q C 2.204 178.138 176.000 -0.109 0.000 0.978 71 Q CA 1.496 57.249 55.803 -0.082 0.000 0.844 71 Q CB -0.100 28.594 28.738 -0.074 0.000 0.898 71 Q HN 0.353 nan 8.270 nan 0.000 0.426 72 M N 0.699 120.206 119.600 -0.156 0.000 2.086 72 M HA -0.150 4.327 4.480 -0.005 0.000 0.261 72 M C 2.168 178.365 176.300 -0.170 0.000 1.067 72 M CA 1.687 56.888 55.300 -0.165 0.000 1.116 72 M CB -0.197 32.284 32.600 -0.198 0.000 1.348 72 M HN 0.469 nan 8.290 nan 0.000 0.407 73 I N -2.370 118.090 120.570 -0.183 0.000 2.493 73 I HA 0.014 4.181 4.170 -0.005 0.000 0.254 73 I C 2.106 178.153 176.117 -0.116 0.000 1.160 73 I CA 1.491 62.697 61.300 -0.157 0.000 1.445 73 I CB -1.368 36.568 38.000 -0.108 0.000 1.086 73 I HN 0.286 nan 8.210 nan 0.000 0.433 74 G N 1.160 109.911 108.800 -0.080 0.000 2.402 74 G HA2 -0.187 3.771 3.960 -0.005 0.000 0.216 74 G HA3 -0.187 3.771 3.960 -0.005 0.000 0.216 74 G C 1.498 176.350 174.900 -0.081 0.000 1.162 74 G CA 0.824 45.893 45.100 -0.053 0.000 0.777 74 G HN 0.552 nan 8.290 nan 0.000 0.539 75 E N -0.602 119.539 120.200 -0.099 0.000 2.077 75 E HA -0.125 4.222 4.350 -0.005 0.000 0.193 75 E C 2.334 178.839 176.600 -0.158 0.000 0.989 75 E CA 1.181 57.517 56.400 -0.107 0.000 0.800 75 E CB -0.172 29.470 29.700 -0.096 0.000 0.746 75 E HN 0.387 nan 8.360 nan 0.000 0.452 76 M N 0.572 120.040 119.600 -0.220 0.000 2.254 76 M HA -0.094 4.383 4.480 -0.005 0.000 0.265 76 M C 2.239 178.240 176.300 -0.499 0.000 1.066 76 M CA 1.236 56.307 55.300 -0.382 0.000 1.123 76 M CB -0.198 32.137 32.600 -0.442 0.000 1.388 76 M HN -0.043 nan 8.290 nan 0.000 0.425 77 S N -0.459 115.069 115.700 -0.287 0.000 2.370 77 S HA -0.195 4.272 4.470 -0.005 0.000 0.226 77 S C 1.930 176.451 174.600 -0.131 0.000 1.033 77 S CA 1.399 59.510 58.200 -0.148 0.000 1.011 77 S CB -0.233 62.953 63.200 -0.023 0.000 0.852 77 S HN 0.595 nan 8.310 nan 0.000 0.457 78 Q N 0.835 120.565 119.800 -0.117 0.000 2.079 78 Q HA -0.077 4.260 4.340 -0.005 0.000 0.200 78 Q C 2.190 178.130 176.000 -0.100 0.000 0.974 78 Q CA 1.468 57.219 55.803 -0.087 0.000 0.840 78 Q CB -0.638 28.063 28.738 -0.062 0.000 0.898 78 Q HN 0.780 nan 8.270 nan 0.000 0.430 79 E N 0.079 120.200 120.200 -0.131 0.000 2.051 79 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 79 E C 1.773 178.321 176.600 -0.087 0.000 0.991 79 E CA 0.957 57.293 56.400 -0.106 0.000 0.799 79 E CB -0.035 29.596 29.700 -0.115 0.000 0.748 79 E HN 0.572 nan 8.360 nan 0.000 0.449 80 H N -0.162 118.769 119.070 -0.231 0.000 2.319 80 H HA -0.113 4.440 4.556 -0.005 0.000 0.299 80 H C 2.415 177.494 175.328 -0.416 0.000 1.092 80 H CA 1.346 57.158 56.048 -0.392 0.000 1.302 80 H CB 0.100 29.717 29.762 -0.241 0.000 1.373 80 H HN 0.272 nan 8.280 nan 0.000 0.497 81 Q N -0.134 119.568 119.800 -0.164 0.000 2.167 81 Q HA -0.100 4.237 4.340 -0.005 0.000 0.202 81 Q C 2.254 178.234 176.000 -0.033 0.000 0.970 81 Q CA 1.552 57.257 55.803 -0.163 0.000 0.855 81 Q CB 0.097 28.691 28.738 -0.240 0.000 0.911 81 Q HN 0.403 nan 8.270 nan 0.000 0.438 82 T N 1.249 115.772 114.554 -0.053 0.000 2.746 82 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 82 T C 1.118 175.815 174.700 -0.005 0.000 1.039 82 T CA 1.521 63.610 62.100 -0.018 0.000 1.142 82 T CB -0.257 68.593 68.868 -0.030 0.000 0.866 82 T HN 0.250 nan 8.240 nan 0.000 0.444 83 D N 0.558 120.911 120.400 -0.077 0.000 2.097 83 D HA -0.009 4.628 4.640 -0.005 0.000 0.197 83 D C 1.875 178.232 176.300 0.095 0.000 0.984 83 D CA 0.957 54.928 54.000 -0.049 0.000 0.826 83 D CB -0.513 40.148 40.800 -0.231 0.000 0.973 83 D HN 0.429 nan 8.370 nan 0.000 0.460 84 F N 1.374 121.390 119.950 0.110 0.000 2.171 84 F HA -0.131 4.393 4.527 -0.005 0.000 0.300 84 F C 2.542 178.454 175.800 0.186 0.000 1.090 84 F CA 0.689 58.789 58.000 0.166 0.000 1.293 84 F CB -0.167 38.951 39.000 0.198 0.000 1.013 84 F HN -0.071 nan 8.300 nan 0.000 0.486 85 A N 0.410 123.406 122.820 0.294 0.000 1.972 85 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 85 A C 2.457 180.127 177.584 0.144 0.000 1.169 85 A CA 1.628 53.778 52.037 0.189 0.000 0.635 85 A CB -1.532 17.543 19.000 0.125 0.000 0.810 85 A HN 0.403 nan 8.150 nan 0.000 0.446 86 G N -1.857 107.015 108.800 0.120 0.000 2.448 86 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.219 86 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.219 86 G C 1.018 175.866 174.900 -0.086 0.000 1.127 86 G CA 0.828 45.927 45.100 -0.002 0.000 0.766 86 G HN 0.476 nan 8.290 nan 0.000 0.552 87 F N 0.186 120.218 119.950 0.136 0.000 2.664 87 F HA 0.250 4.774 4.527 -0.004 0.000 0.303 87 F C 0.799 176.675 175.800 0.126 0.000 1.092 87 F CA -0.422 57.666 58.000 0.146 0.000 1.305 87 F CB -0.216 38.881 39.000 0.162 0.000 1.054 87 F HN 0.099 nan 8.300 nan 0.000 0.565 88 N N 0.858 119.694 118.700 0.225 0.000 2.740 88 N HA -0.172 4.565 4.740 -0.005 0.000 0.248 88 N C -0.972 174.611 175.510 0.121 0.000 1.062 88 N CA -0.069 53.070 53.050 0.149 0.000 0.704 88 N CB -1.054 37.507 38.487 0.124 0.000 0.968 88 N HN -0.014 nan 8.380 nan 0.000 0.547 89 I N 1.097 121.724 120.570 0.095 0.000 2.379 89 I HA 0.040 4.207 4.170 -0.005 0.000 0.290 89 I C 1.224 177.145 176.117 -0.327 0.000 1.063 89 I CA 0.107 61.336 61.300 -0.117 0.000 1.351 89 I CB 0.519 38.356 38.000 -0.271 0.000 1.410 89 I HN 0.241 nan 8.210 nan 0.000 0.505 90 S N 6.149 121.786 115.700 -0.105 0.000 3.149 90 S HA 0.236 4.703 4.470 -0.005 0.000 0.228 90 S C -0.035 174.598 174.600 0.056 0.000 1.393 90 S CA -0.664 57.551 58.200 0.025 0.000 1.224 90 S CB -1.034 62.245 63.200 0.132 0.000 1.112 90 S HN 0.352 nan 8.310 nan 0.000 0.502 91 Y N 1.422 121.712 120.300 -0.017 0.000 2.702 91 Y HA 0.054 4.601 4.550 -0.004 0.000 0.336 91 Y C 1.430 177.371 175.900 0.068 0.000 1.235 91 Y CA -0.283 57.718 58.100 -0.166 0.000 1.492 91 Y CB 0.337 38.693 38.460 -0.175 0.000 1.308 91 Y HN 0.335 nan 8.280 nan 0.000 0.589 92 D N 0.813 121.384 120.400 0.284 0.000 2.249 92 D HA -0.066 4.571 4.640 -0.005 0.000 0.205 92 D C 0.037 176.457 176.300 0.201 0.000 0.962 92 D CA 1.175 55.316 54.000 0.235 0.000 0.860 92 D CB 0.184 41.133 40.800 0.249 0.000 0.955 92 D HN 0.484 nan 8.370 nan 0.000 0.505 93 N N -1.010 117.814 118.700 0.207 0.000 2.371 93 N HA 0.137 4.874 4.740 -0.005 0.000 0.280 93 N C -2.150 173.428 175.510 0.114 0.000 1.084 93 N CA -0.531 52.611 53.050 0.152 0.000 0.892 93 N CB 1.531 40.080 38.487 0.103 0.000 1.653 93 N HN -0.150 nan 8.380 nan 0.000 0.480 94 Y N 2.481 122.770 120.300 -0.018 0.000 2.332 94 Y HA 0.409 4.957 4.550 -0.002 0.000 0.326 94 Y C -0.501 175.437 175.900 0.064 0.000 0.978 94 Y CA -0.392 57.642 58.100 -0.110 0.000 1.205 94 Y CB 0.516 38.828 38.460 -0.246 0.000 1.131 94 Y HN 0.765 nan 8.280 nan 0.000 0.462 95 H N 1.813 120.809 119.070 -0.123 0.000 3.751 95 H HA 0.728 5.280 4.556 -0.007 0.000 0.287 95 H C -1.063 174.236 175.328 -0.049 0.000 1.629 95 H CA -0.416 55.619 56.048 -0.022 0.000 1.526 95 H CB 1.837 31.583 29.762 -0.026 0.000 1.032 95 H HN 0.448 nan 8.280 nan 0.000 0.828 96 S N -1.499 113.966 115.700 -0.391 0.000 2.541 96 S HA 0.259 4.726 4.470 -0.005 0.000 0.271 96 S C 0.526 174.947 174.600 -0.298 0.000 1.133 96 S CA 0.007 58.026 58.200 -0.302 0.000 0.876 96 S CB 0.757 63.806 63.200 -0.253 0.000 1.105 96 S HN 0.797 nan 8.310 nan 0.000 0.470 97 T N 0.362 114.758 114.554 -0.264 0.000 3.035 97 T HA -0.013 4.334 4.350 -0.005 0.000 0.268 97 T C 0.756 175.273 174.700 -0.306 0.000 1.109 97 T CA 1.151 63.084 62.100 -0.278 0.000 1.119 97 T CB -0.524 68.112 68.868 -0.386 0.000 0.900 97 T HN 0.657 nan 8.240 nan 0.000 0.503 98 H N 2.395 121.199 119.070 -0.442 0.000 2.982 98 H HA 0.541 5.094 4.556 -0.005 0.000 0.261 98 H C -0.254 175.068 175.328 -0.009 0.000 1.603 98 H CA -0.467 55.460 56.048 -0.203 0.000 1.398 98 H CB -0.514 29.167 29.762 -0.134 0.000 1.693 98 H HN 0.469 nan 8.280 nan 0.000 0.535 99 S N 1.771 117.455 115.700 -0.026 0.000 2.570 99 S HA 0.216 4.683 4.470 -0.005 0.000 0.270 99 S C 0.570 175.171 174.600 0.001 0.000 1.149 99 S CA -1.014 57.142 58.200 -0.073 0.000 0.837 99 S CB 1.695 64.798 63.200 -0.162 0.000 1.124 99 S HN 0.337 nan 8.310 nan 0.000 0.465 100 E N 1.064 121.249 120.200 -0.026 0.000 2.106 100 E HA -0.101 4.247 4.350 -0.005 0.000 0.192 100 E C 1.430 177.972 176.600 -0.096 0.000 0.984 100 E CA 1.497 57.850 56.400 -0.077 0.000 0.806 100 E CB -0.236 29.434 29.700 -0.050 0.000 0.750 100 E HN 0.769 nan 8.360 nan 0.000 0.458 101 E N 0.615 120.802 120.200 -0.022 0.000 2.077 101 E HA -0.159 4.189 4.350 -0.005 0.000 0.193 101 E C 1.879 178.430 176.600 -0.083 0.000 0.989 101 E CA 1.131 57.496 56.400 -0.058 0.000 0.800 101 E CB -0.234 29.464 29.700 -0.004 0.000 0.746 101 E HN 0.085 nan 8.360 nan 0.000 0.452 102 N N 0.356 119.050 118.700 -0.011 0.000 2.188 102 N HA -0.125 4.612 4.740 -0.005 0.000 0.184 102 N C 1.597 176.980 175.510 -0.211 0.000 1.018 102 N CA 0.912 53.973 53.050 0.017 0.000 0.858 102 N CB 0.035 38.651 38.487 0.215 0.000 0.989 102 N HN 0.040 nan 8.380 nan 0.000 0.426 103 R N 0.399 120.534 120.500 -0.608 0.000 2.073 103 R HA -0.096 4.242 4.340 -0.005 0.000 0.234 103 R C 1.907 177.911 176.300 -0.493 0.000 1.134 103 R CA 1.583 56.984 56.100 -1.165 0.000 0.952 103 R CB -0.112 29.575 30.300 -1.021 0.000 0.850 103 R HN 0.398 nan 8.270 nan 0.000 0.433 104 Q N 0.061 119.684 119.800 -0.295 0.000 2.119 104 Q HA -0.118 4.219 4.340 -0.005 0.000 0.201 104 Q C 2.261 178.185 176.000 -0.127 0.000 0.972 104 Q CA 1.321 57.021 55.803 -0.172 0.000 0.847 104 Q CB 0.019 28.675 28.738 -0.136 0.000 0.903 104 Q HN 0.389 nan 8.270 nan 0.000 0.433 105 L N -0.121 121.016 121.223 -0.144 0.000 2.109 105 L HA -0.135 4.203 4.340 -0.005 0.000 0.207 105 L C 2.419 179.230 176.870 -0.098 0.000 1.086 105 L CA 0.687 55.465 54.840 -0.103 0.000 0.760 105 L CB -0.213 41.763 42.059 -0.139 0.000 0.910 105 L HN 0.106 nan 8.230 nan 0.000 0.437 106 S N -0.375 115.230 115.700 -0.159 0.000 2.368 106 S HA -0.185 4.283 4.470 -0.005 0.000 0.225 106 S C 1.839 176.281 174.600 -0.264 0.000 1.030 106 S CA 1.251 59.289 58.200 -0.270 0.000 0.999 106 S CB -0.153 62.864 63.200 -0.306 0.000 0.844 106 S HN 0.440 nan 8.310 nan 0.000 0.459 107 E N 0.564 120.707 120.200 -0.094 0.000 2.077 107 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 107 E C 2.129 178.816 176.600 0.145 0.000 0.989 107 E CA 0.924 57.395 56.400 0.118 0.000 0.800 107 E CB -0.254 29.499 29.700 0.088 0.000 0.746 107 E HN 0.276 nan 8.360 nan 0.000 0.452 108 L N 1.179 122.446 121.223 0.073 0.000 2.017 108 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 108 L C 2.108 179.059 176.870 0.134 0.000 1.073 108 L CA 1.563 56.465 54.840 0.103 0.000 0.745 108 L CB -0.260 41.862 42.059 0.106 0.000 0.894 108 L HN 0.081 nan 8.230 nan 0.000 0.432 109 I N -1.660 118.985 120.570 0.125 0.000 2.226 109 I HA -0.324 3.843 4.170 -0.005 0.000 0.245 109 I C 2.385 178.577 176.117 0.124 0.000 1.100 109 I CA 1.580 62.959 61.300 0.131 0.000 1.374 109 I CB -0.432 37.608 38.000 0.067 0.000 1.057 109 I HN 0.379 nan 8.210 nan 0.000 0.413 110 Y N 1.618 121.926 120.300 0.013 0.000 2.128 110 Y HA -0.323 4.268 4.550 0.069 0.000 0.284 110 Y C 2.749 178.731 175.900 0.138 0.000 1.154 110 Y CA 1.969 60.138 58.100 0.114 0.000 1.149 110 Y CB -0.397 38.214 38.460 0.251 0.000 0.976 110 Y HN 0.070 nan 8.280 nan 0.000 0.505 111 S N 0.376 116.150 115.700 0.124 0.000 2.370 111 S HA -0.212 4.255 4.470 -0.005 0.000 0.226 111 S C 1.950 176.525 174.600 -0.042 0.000 1.033 111 S CA 1.651 59.856 58.200 0.007 0.000 1.011 111 S CB -0.325 62.930 63.200 0.092 0.000 0.852 111 S HN 0.479 nan 8.310 nan 0.000 0.457 112 R N 0.636 121.149 120.500 0.021 0.000 2.075 112 R HA 0.090 4.427 4.340 -0.005 0.000 0.232 112 R C 2.293 178.635 176.300 0.070 0.000 1.126 112 R CA 0.936 57.058 56.100 0.036 0.000 0.963 112 R CB -0.513 29.821 30.300 0.058 0.000 0.858 112 R HN 0.347 nan 8.270 nan 0.000 0.435 113 L N 0.822 122.103 121.223 0.096 0.000 2.042 113 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 113 L C 2.649 179.583 176.870 0.106 0.000 1.076 113 L CA 1.491 56.475 54.840 0.240 0.000 0.749 113 L CB -0.426 41.771 42.059 0.230 0.000 0.893 113 L HN 0.180 nan 8.230 nan 0.000 0.432 114 K N -0.076 120.243 120.400 -0.134 0.000 2.025 114 K HA -0.212 4.105 4.320 -0.005 0.000 0.207 114 K C 2.203 178.721 176.600 -0.137 0.000 1.049 114 K CA 1.181 57.345 56.287 -0.206 0.000 0.933 114 K CB -0.011 32.229 32.500 -0.433 0.000 0.714 114 K HN 0.108 nan 8.250 nan 0.000 0.438 115 E N 0.917 121.051 120.200 -0.111 0.000 2.160 115 E HA -0.172 4.176 4.350 -0.005 0.000 0.195 115 E C 1.059 177.584 176.600 -0.125 0.000 0.991 115 E CA 1.005 57.349 56.400 -0.093 0.000 0.810 115 E CB -0.043 29.622 29.700 -0.059 0.000 0.742 115 E HN 0.302 nan 8.360 nan 0.000 0.466 116 N N -0.535 118.080 118.700 -0.142 0.000 2.398 116 N HA 0.014 4.752 4.740 -0.005 0.000 0.188 116 N C 0.807 175.902 175.510 -0.691 0.000 1.122 116 N CA 0.902 53.767 53.050 -0.308 0.000 0.866 116 N CB 0.705 39.114 38.487 -0.129 0.000 0.970 116 N HN 0.274 nan 8.380 nan 0.000 0.462 117 G N 0.144 108.680 108.800 -0.440 0.000 2.136 117 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.242 117 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.242 117 G C 0.383 175.088 174.900 -0.325 0.000 0.989 117 G CA -0.145 44.722 45.100 -0.388 0.000 0.682 117 G HN 0.433 nan 8.290 nan 0.000 0.522 118 F N -0.102 119.916 119.950 0.112 0.000 2.664 118 F HA 0.451 4.962 4.527 -0.027 0.000 0.303 118 F C 0.843 176.804 175.800 0.268 0.000 1.092 118 F CA -0.531 57.591 58.000 0.203 0.000 1.305 118 F CB 0.546 39.794 39.000 0.413 0.000 1.054 118 F HN 0.031 nan 8.300 nan 0.000 0.565 119 I N 2.032 122.781 120.570 0.298 0.000 2.362 119 I HA 0.298 4.465 4.170 -0.005 0.000 0.289 119 I C -0.343 175.913 176.117 0.231 0.000 0.994 119 I CA -0.802 60.678 61.300 0.300 0.000 1.158 119 I CB 1.261 39.348 38.000 0.144 0.000 1.315 119 I HN -0.098 nan 8.210 nan 0.000 0.451 120 K N 5.412 126.011 120.400 0.331 0.000 2.259 120 K HA 0.479 4.796 4.320 -0.005 0.000 0.252 120 K C -0.518 176.326 176.600 0.406 0.000 0.936 120 K CA -0.659 55.795 56.287 0.278 0.000 0.810 120 K CB 2.054 34.684 32.500 0.217 0.000 1.143 120 K HN 0.476 nan 8.250 nan 0.000 0.427 121 N N 1.707 120.597 118.700 0.316 0.000 2.421 121 N HA 0.348 5.085 4.740 -0.005 0.000 0.285 121 N C -0.683 174.996 175.510 0.283 0.000 1.027 121 N CA -0.517 52.781 53.050 0.413 0.000 0.918 121 N CB 1.712 40.398 38.487 0.332 0.000 1.152 121 N HN 0.244 nan 8.380 nan 0.000 0.485 122 R N 1.228 121.932 120.500 0.340 0.000 2.584 122 R HA 0.273 4.610 4.340 -0.005 0.000 0.276 122 R C -1.315 175.106 176.300 0.200 0.000 1.046 122 R CA -0.473 55.723 56.100 0.161 0.000 0.906 122 R CB 1.713 31.952 30.300 -0.101 0.000 1.215 122 R HN 0.393 nan 8.270 nan 0.000 0.449 123 T N 5.382 119.996 114.554 0.101 0.000 2.780 123 T HA 0.377 4.724 4.350 -0.005 0.000 0.294 123 T C 0.293 175.020 174.700 0.045 0.000 0.949 123 T CA -0.305 61.844 62.100 0.082 0.000 1.074 123 T CB 0.194 69.092 68.868 0.050 0.000 0.910 123 T HN 0.476 nan 8.240 nan 0.000 0.501 124 I N -0.467 120.121 120.570 0.030 0.000 2.957 124 I HA 0.851 5.018 4.170 -0.005 0.000 0.310 124 I C -0.276 175.814 176.117 -0.044 0.000 1.063 124 I CA -0.992 60.283 61.300 -0.042 0.000 1.033 124 I CB 2.337 40.253 38.000 -0.140 0.000 1.230 124 I HN 0.455 nan 8.210 nan 0.000 0.447 125 S N 2.118 117.797 115.700 -0.035 0.000 2.454 125 S HA 0.518 4.985 4.470 -0.005 0.000 0.306 125 S C -0.903 173.713 174.600 0.026 0.000 1.100 125 S CA -0.363 57.849 58.200 0.020 0.000 1.087 125 S CB 1.098 64.315 63.200 0.028 0.000 1.019 125 S HN 0.804 nan 8.310 nan 0.000 0.480 126 Q N 3.848 123.729 119.800 0.136 0.000 2.391 126 Q HA 0.449 4.787 4.340 -0.005 0.000 0.279 126 Q C -1.475 174.732 176.000 0.345 0.000 1.028 126 Q CA -0.785 55.128 55.803 0.184 0.000 0.836 126 Q CB 1.266 30.051 28.738 0.078 0.000 1.414 126 Q HN 0.728 nan 8.270 nan 0.000 0.397 127 L N 3.045 124.421 121.223 0.255 0.000 2.490 127 L HA 0.151 4.488 4.340 -0.005 0.000 0.274 127 L C -0.714 176.335 176.870 0.299 0.000 1.201 127 L CA 0.387 55.363 54.840 0.227 0.000 0.869 127 L CB 0.077 42.225 42.059 0.148 0.000 1.123 127 L HN 0.591 nan 8.230 nan 0.000 0.484 128 Y N 2.594 122.894 120.300 -0.000 0.000 2.421 128 Y HA 0.250 4.797 4.550 -0.005 0.000 0.339 128 Y C -0.664 175.155 175.900 -0.135 0.000 0.996 128 Y CA -1.208 56.774 58.100 -0.197 0.000 1.046 128 Y CB 1.581 39.760 38.460 -0.468 0.000 1.226 128 Y HN 0.504 nan 8.280 nan 0.000 0.445 129 D N 8.196 128.226 120.400 -0.618 0.000 2.380 129 D HA 0.256 4.893 4.640 -0.005 0.000 0.230 129 D C -2.007 173.868 176.300 -0.708 0.000 1.154 129 D CA -2.441 51.277 54.000 -0.470 0.000 0.859 129 D CB 1.852 42.461 40.800 -0.319 0.000 1.045 129 D HN 0.392 nan 8.370 nan 0.000 0.495 130 P HA -0.032 nan 4.420 nan 0.000 0.231 130 P C 0.960 178.178 177.300 -0.137 0.000 1.168 130 P CA 0.506 63.501 63.100 -0.175 0.000 0.779 130 P CB 0.693 32.410 31.700 0.029 0.000 0.844 131 E N 0.861 120.974 120.200 -0.146 0.000 2.042 131 E HA -0.151 4.196 4.350 -0.005 0.000 0.189 131 E C 2.092 178.621 176.600 -0.118 0.000 0.974 131 E CA 0.786 57.127 56.400 -0.099 0.000 0.806 131 E CB -0.084 29.570 29.700 -0.076 0.000 0.769 131 E HN -0.149 nan 8.360 nan 0.000 0.451 132 K N 0.171 120.475 120.400 -0.160 0.000 2.097 132 K HA -0.045 4.272 4.320 -0.005 0.000 0.205 132 K C 0.677 177.166 176.600 -0.184 0.000 1.050 132 K CA 1.383 57.577 56.287 -0.156 0.000 0.938 132 K CB -0.213 32.188 32.500 -0.165 0.000 0.718 132 K HN 0.306 nan 8.250 nan 0.000 0.442 133 G N 1.060 109.674 108.800 -0.311 0.000 2.370 133 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.268 133 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.268 133 G C -0.265 174.444 174.900 -0.317 0.000 1.122 133 G CA 0.428 45.347 45.100 -0.301 0.000 0.963 133 G HN 0.486 nan 8.290 nan 0.000 0.500 134 M N -1.940 117.294 119.600 -0.609 0.000 2.471 134 M HA 0.795 5.272 4.480 -0.005 0.000 0.284 134 M C -0.882 175.208 176.300 -0.350 0.000 1.203 134 M CA -1.234 53.891 55.300 -0.292 0.000 0.915 134 M CB 1.217 33.735 32.600 -0.136 0.000 1.734 134 M HN -0.062 nan 8.290 nan 0.000 0.485 135 F N 2.079 122.090 119.950 0.101 0.000 2.506 135 F HA 0.424 4.950 4.527 -0.003 0.000 0.351 135 F C -0.089 175.733 175.800 0.036 0.000 1.136 135 F CA 0.140 58.230 58.000 0.149 0.000 1.298 135 F CB 0.648 39.752 39.000 0.174 0.000 1.145 135 F HN 0.414 nan 8.300 nan 0.000 0.593 136 L N 5.143 126.516 121.223 0.249 0.000 2.287 136 L HA 0.398 4.735 4.340 -0.005 0.000 0.287 136 L C -2.247 174.757 176.870 0.225 0.000 1.022 136 L CA -2.125 52.822 54.840 0.177 0.000 0.814 136 L CB 1.228 43.375 42.059 0.146 0.000 1.217 136 L HN 0.358 nan 8.230 nan 0.000 0.420 137 P HA 0.023 nan 4.420 nan 0.000 0.269 137 P C 0.025 177.481 177.300 0.260 0.000 1.217 137 P CA -0.249 63.013 63.100 0.270 0.000 0.783 137 P CB 0.738 32.676 31.700 0.397 0.000 0.898 138 D N 1.282 121.777 120.400 0.158 0.000 2.133 138 D HA -0.206 4.431 4.640 -0.005 0.000 0.192 138 D C 1.695 178.053 176.300 0.097 0.000 1.001 138 D CA 1.554 55.620 54.000 0.110 0.000 0.844 138 D CB -0.314 40.522 40.800 0.061 0.000 0.944 138 D HN 0.538 nan 8.370 nan 0.000 0.447 139 R N -0.318 120.207 120.500 0.041 0.000 2.323 139 R HA 0.030 4.367 4.340 -0.005 0.000 0.198 139 R C 0.926 177.104 176.300 -0.204 0.000 0.988 139 R CA 0.429 56.475 56.100 -0.090 0.000 1.041 139 R CB -0.482 29.686 30.300 -0.220 0.000 0.926 139 R HN 0.110 nan 8.270 nan 0.000 0.476 140 F N 0.822 120.841 119.950 0.114 0.000 2.639 140 F HA 0.273 4.797 4.527 -0.005 0.000 0.300 140 F C -0.057 175.779 175.800 0.060 0.000 1.109 140 F CA -0.476 57.585 58.000 0.102 0.000 1.335 140 F CB 0.992 40.037 39.000 0.074 0.000 1.014 140 F HN -0.218 nan 8.300 nan 0.000 0.537 141 V N 1.567 121.570 119.914 0.147 0.000 2.459 141 V HA 0.407 4.524 4.120 -0.005 0.000 0.295 141 V C -0.193 175.865 176.094 -0.060 0.000 1.029 141 V CA -1.040 61.294 62.300 0.056 0.000 0.874 141 V CB 1.749 33.616 31.823 0.073 0.000 0.985 141 V HN 0.192 nan 8.190 nan 0.000 0.438 142 K N 2.920 123.218 120.400 -0.170 0.000 2.444 142 K HA 1.000 5.317 4.320 -0.005 0.000 0.252 142 K C -0.175 176.307 176.600 -0.196 0.000 0.993 142 K CA -0.576 55.498 56.287 -0.356 0.000 0.847 142 K CB 2.844 34.858 32.500 -0.811 0.000 1.340 142 K HN 0.951 nan 8.250 nan 0.000 0.446 143 G N 0.058 108.754 108.800 -0.173 0.000 2.335 143 G HA2 0.225 4.183 3.960 -0.005 0.000 0.291 143 G HA3 0.225 4.183 3.960 -0.005 0.000 0.291 143 G C -1.566 173.290 174.900 -0.074 0.000 1.261 143 G CA -0.799 44.240 45.100 -0.101 0.000 0.871 143 G HN 0.500 nan 8.290 nan 0.000 0.491 144 T N 0.236 114.748 114.554 -0.070 0.000 2.799 144 T HA 0.431 4.778 4.350 -0.005 0.000 0.286 144 T C 0.405 175.044 174.700 -0.103 0.000 0.973 144 T CA -0.016 62.046 62.100 -0.064 0.000 1.035 144 T CB 0.985 69.819 68.868 -0.058 0.000 0.932 144 T HN 0.962 nan 8.240 nan 0.000 0.469 145 C N 7.659 126.914 119.300 -0.076 0.000 2.596 145 C HA 0.145 4.602 4.460 -0.005 0.000 0.414 145 C C -0.517 174.345 174.990 -0.213 0.000 1.396 145 C CA -1.489 57.440 59.018 -0.149 0.000 1.698 145 C CB 0.033 27.776 27.740 0.005 0.000 2.572 145 C HN 0.669 nan 8.230 nan 0.000 0.604 146 P HA -0.060 nan 4.420 nan 0.000 0.225 146 P C 0.924 178.139 177.300 -0.142 0.000 1.156 146 P CA 1.409 64.358 63.100 -0.252 0.000 0.787 146 P CB 0.096 31.599 31.700 -0.328 0.000 0.802 147 K N 0.292 120.625 120.400 -0.111 0.000 2.063 147 K HA 0.001 4.319 4.320 -0.005 0.000 0.204 147 K C 2.328 178.917 176.600 -0.017 0.000 1.039 147 K CA 1.565 57.833 56.287 -0.032 0.000 0.957 147 K CB -1.435 31.078 32.500 0.023 0.000 0.764 147 K HN 0.294 nan 8.250 nan 0.000 0.447 148 C N 0.577 119.874 119.300 -0.005 0.000 2.780 148 C HA 0.352 4.809 4.460 -0.005 0.000 0.267 148 C C 0.371 175.357 174.990 -0.007 0.000 1.266 148 C CA -0.362 58.658 59.018 0.003 0.000 1.709 148 C CB -0.079 27.673 27.740 0.021 0.000 1.975 148 C HN 0.404 nan 8.230 nan 0.000 0.582 149 K N 0.697 121.083 120.400 -0.023 0.000 3.391 149 K HA -0.136 4.181 4.320 -0.005 0.000 0.307 149 K C 0.039 176.631 176.600 -0.015 0.000 1.304 149 K CA 1.073 57.343 56.287 -0.028 0.000 0.904 149 K CB -2.627 29.858 32.500 -0.024 0.000 1.293 149 K HN 0.657 nan 8.250 nan 0.000 0.470 150 S N 2.441 118.141 115.700 -0.001 0.000 2.533 150 S HA 0.228 4.695 4.470 -0.005 0.000 0.282 150 S C -1.626 172.977 174.600 0.005 0.000 1.304 150 S CA -0.707 57.499 58.200 0.010 0.000 1.063 150 S CB 0.941 64.158 63.200 0.028 0.000 0.881 150 S HN 0.108 nan 8.310 nan 0.000 0.493 151 P HA 0.246 nan 4.420 nan 0.000 0.276 151 P C -0.687 176.615 177.300 0.002 0.000 1.252 151 P CA -0.208 62.888 63.100 -0.008 0.000 0.802 151 P CB 0.322 32.017 31.700 -0.008 0.000 1.035 152 D N -1.790 118.592 120.400 -0.030 0.000 2.746 152 D HA -0.111 4.527 4.640 -0.005 0.000 0.236 152 D C -0.266 176.035 176.300 0.002 0.000 1.129 152 D CA 0.983 54.955 54.000 -0.046 0.000 0.691 152 D CB -0.955 39.859 40.800 0.024 0.000 1.077 152 D HN 0.403 nan 8.370 nan 0.000 0.432 153 Q N -0.315 119.475 119.800 -0.016 0.000 2.230 153 Q HA 0.442 4.779 4.340 -0.005 0.000 0.253 153 Q C -0.120 175.881 176.000 0.000 0.000 0.919 153 Q CA -0.255 55.603 55.803 0.092 0.000 0.908 153 Q CB 0.877 29.697 28.738 0.136 0.000 1.245 153 Q HN 0.215 nan 8.270 nan 0.000 0.437 154 Y N -0.216 120.098 120.300 0.024 0.000 2.360 154 Y HA 0.490 5.037 4.550 -0.005 0.000 0.337 154 Y C 1.216 177.113 175.900 -0.005 0.000 1.039 154 Y CA 0.618 58.716 58.100 -0.003 0.000 1.109 154 Y CB 1.573 40.000 38.460 -0.056 0.000 1.201 154 Y HN 0.893 nan 8.280 nan 0.000 0.458 155 G N 2.692 111.566 108.800 0.123 0.000 2.550 155 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.277 155 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.277 155 G C 0.279 175.201 174.900 0.038 0.000 1.190 155 G CA 0.460 45.603 45.100 0.072 0.000 0.971 155 G HN 0.827 nan 8.290 nan 0.000 0.559 156 D N 1.100 121.455 120.400 -0.075 0.000 2.358 156 D HA 0.313 4.950 4.640 -0.005 0.000 0.224 156 D C 0.559 176.491 176.300 -0.614 0.000 1.123 156 D CA 0.632 54.486 54.000 -0.243 0.000 0.833 156 D CB -0.737 39.980 40.800 -0.138 0.000 0.946 156 D HN 1.035 nan 8.370 nan 0.000 0.505 157 N N -1.718 116.684 118.700 -0.497 0.000 2.598 157 N HA 0.262 4.999 4.740 -0.005 0.000 0.263 157 N C -1.804 173.618 175.510 -0.147 0.000 1.254 157 N CA -1.015 51.747 53.050 -0.480 0.000 0.863 157 N CB 1.530 39.874 38.487 -0.238 0.000 1.586 157 N HN 0.026 nan 8.380 nan 0.000 0.491 158 C N 1.021 120.311 119.300 -0.018 0.000 2.295 158 C HA 0.423 4.880 4.460 -0.005 0.000 0.331 158 C C 0.942 175.967 174.990 0.058 0.000 1.280 158 C CA -0.325 58.768 59.018 0.125 0.000 1.746 158 C CB -0.049 27.830 27.740 0.232 0.000 2.328 158 C HN 0.917 nan 8.230 nan 0.000 0.521 159 E N 2.815 123.048 120.200 0.056 0.000 2.489 159 E HA -0.009 4.338 4.350 -0.005 0.000 0.193 159 E C 1.263 177.880 176.600 0.029 0.000 1.057 159 E CA 0.318 56.735 56.400 0.028 0.000 0.866 159 E CB 0.499 30.211 29.700 0.020 0.000 0.916 159 E HN 0.742 nan 8.360 nan 0.000 0.500 160 V N 0.268 120.207 119.914 0.043 0.000 2.484 160 V HA -0.145 3.972 4.120 -0.005 0.000 0.236 160 V C 2.317 178.432 176.094 0.034 0.000 1.062 160 V CA 1.357 63.678 62.300 0.035 0.000 1.081 160 V CB 0.033 31.878 31.823 0.037 0.000 0.751 160 V HN 0.575 nan 8.190 nan 0.000 0.484 161 C N 0.266 119.594 119.300 0.047 0.000 2.673 161 C HA 0.577 5.034 4.460 -0.005 0.000 0.264 161 C C 2.010 177.026 174.990 0.044 0.000 1.304 161 C CA 0.048 59.093 59.018 0.045 0.000 1.727 161 C CB -0.322 27.449 27.740 0.052 0.000 1.932 161 C HN 1.018 nan 8.230 nan 0.000 0.563 162 G N 0.793 109.619 108.800 0.044 0.000 2.176 162 G HA2 0.055 4.012 3.960 -0.005 0.000 0.253 162 G HA3 0.055 4.012 3.960 -0.005 0.000 0.253 162 G C 0.362 175.278 174.900 0.026 0.000 0.979 162 G CA 0.343 45.457 45.100 0.024 0.000 0.641 162 G HN 1.547 nan 8.290 nan 0.000 0.530 163 A N 0.206 123.071 122.820 0.076 0.000 2.466 163 A HA 0.647 4.965 4.320 -0.005 0.000 0.238 163 A C 0.912 178.482 177.584 -0.025 0.000 1.074 163 A CA 1.512 53.614 52.037 0.109 0.000 0.774 163 A CB 0.219 19.368 19.000 0.249 0.000 1.015 163 A HN 1.888 nan 8.150 nan 0.000 0.498 164 T N -0.738 113.780 114.554 -0.059 0.000 2.887 164 T HA 0.770 5.118 4.350 -0.005 0.000 0.288 164 T C -0.756 173.858 174.700 -0.145 0.000 1.021 164 T CA -0.421 61.502 62.100 -0.295 0.000 1.000 164 T CB 1.190 69.965 68.868 -0.154 0.000 1.034 164 T HN 1.370 nan 8.240 nan 0.000 0.467 165 Y N -1.608 118.699 120.300 0.012 0.000 2.702 165 Y HA 0.718 5.266 4.550 -0.005 0.000 0.336 165 Y C -0.226 175.680 175.900 0.010 0.000 1.203 165 Y CA -1.513 56.592 58.100 0.009 0.000 1.072 165 Y CB 0.601 39.065 38.460 0.007 0.000 1.327 165 Y HN 0.758 nan 8.280 nan 0.000 0.456 166 S N 1.412 117.247 115.700 0.225 0.000 2.562 166 S HA 0.258 4.725 4.470 -0.005 0.000 0.281 166 S C -1.834 172.916 174.600 0.249 0.000 1.333 166 S CA -0.935 57.359 58.200 0.157 0.000 1.052 166 S CB 0.604 63.862 63.200 0.097 0.000 0.884 166 S HN 0.564 nan 8.310 nan 0.000 0.506 167 P HA -0.062 nan 4.420 nan 0.000 0.223 167 P C 1.361 178.729 177.300 0.114 0.000 1.144 167 P CA 1.127 64.335 63.100 0.180 0.000 0.783 167 P CB -0.305 31.468 31.700 0.121 0.000 0.771 168 T N -3.463 111.146 114.554 0.091 0.000 3.025 168 T HA -0.107 4.240 4.350 -0.005 0.000 0.270 168 T C 1.386 176.101 174.700 0.025 0.000 1.126 168 T CA 1.019 63.152 62.100 0.054 0.000 1.105 168 T CB -0.715 68.182 68.868 0.049 0.000 0.884 168 T HN 0.268 nan 8.240 nan 0.000 0.522 169 E N 0.300 120.514 120.200 0.023 0.000 2.474 169 E HA 0.271 4.618 4.350 -0.005 0.000 0.194 169 E C 0.148 176.651 176.600 -0.163 0.000 1.041 169 E CA -0.332 56.029 56.400 -0.064 0.000 0.874 169 E CB 0.064 29.721 29.700 -0.072 0.000 0.914 169 E HN 0.522 nan 8.360 nan 0.000 0.498 170 L N 1.931 123.084 121.223 -0.117 0.000 2.525 170 L HA 0.044 4.381 4.340 -0.005 0.000 0.278 170 L C 0.354 177.163 176.870 -0.102 0.000 1.218 170 L CA 0.182 54.940 54.840 -0.138 0.000 0.878 170 L CB 0.376 42.410 42.059 -0.042 0.000 1.127 170 L HN 0.018 nan 8.230 nan 0.000 0.492 171 I N 3.673 124.175 120.570 -0.112 0.000 2.428 171 I HA 0.053 4.220 4.170 -0.005 0.000 0.289 171 I C 0.332 176.413 176.117 -0.060 0.000 1.019 171 I CA -0.350 60.903 61.300 -0.078 0.000 1.351 171 I CB 0.648 38.600 38.000 -0.080 0.000 1.412 171 I HN 0.652 nan 8.210 nan 0.000 0.513 172 E N 3.868 124.041 120.200 -0.045 0.000 2.210 172 E HA -0.169 4.178 4.350 -0.005 0.000 0.201 172 E C -2.209 174.365 176.600 -0.042 0.000 1.339 172 E CA 0.107 56.484 56.400 -0.038 0.000 0.699 172 E CB -1.388 28.290 29.700 -0.037 0.000 1.126 172 E HN 0.404 nan 8.360 nan 0.000 0.355 173 P HA 0.127 nan 4.420 nan 0.000 0.271 173 P C -0.027 177.251 177.300 -0.036 0.000 1.218 173 P CA 0.182 63.260 63.100 -0.037 0.000 0.780 173 P CB 0.938 32.629 31.700 -0.016 0.000 0.901 174 K N 0.618 120.988 120.400 -0.049 0.000 2.422 174 K HA 0.321 4.638 4.320 -0.005 0.000 0.251 174 K C -0.296 176.286 176.600 -0.031 0.000 0.933 174 K CA -0.845 55.416 56.287 -0.043 0.000 0.798 174 K CB 2.056 34.523 32.500 -0.055 0.000 1.238 174 K HN 0.361 nan 8.250 nan 0.000 0.428 175 S N 0.996 116.687 115.700 -0.015 0.000 2.510 175 S HA 0.063 4.530 4.470 -0.005 0.000 0.279 175 S C 1.297 175.919 174.600 0.037 0.000 1.284 175 S CA -0.509 57.698 58.200 0.012 0.000 1.059 175 S CB 0.350 63.539 63.200 -0.018 0.000 0.901 175 S HN 0.345 nan 8.310 nan 0.000 0.491 176 V N 5.926 125.904 119.914 0.106 0.000 2.759 176 V HA -0.103 4.014 4.120 -0.005 0.000 0.256 176 V C 2.108 178.300 176.094 0.164 0.000 1.080 176 V CA 1.581 63.981 62.300 0.165 0.000 1.101 176 V CB -0.454 31.549 31.823 0.300 0.000 0.698 176 V HN 0.841 nan 8.190 nan 0.000 0.477 177 V N 0.479 120.466 119.914 0.121 0.000 2.346 177 V HA -0.101 4.016 4.120 -0.005 0.000 0.244 177 V C 2.200 178.302 176.094 0.012 0.000 1.037 177 V CA 2.131 64.461 62.300 0.049 0.000 1.029 177 V CB -0.112 31.690 31.823 -0.036 0.000 0.663 177 V HN 0.737 nan 8.190 nan 0.000 0.454 178 S N -1.831 113.865 115.700 -0.006 0.000 2.649 178 S HA 0.387 4.854 4.470 -0.005 0.000 0.246 178 S C 1.572 176.162 174.600 -0.016 0.000 1.057 178 S CA 0.909 59.096 58.200 -0.022 0.000 1.051 178 S CB 1.225 64.395 63.200 -0.049 0.000 1.018 178 S HN 1.126 nan 8.310 nan 0.000 0.569 179 G N 1.504 110.298 108.800 -0.010 0.000 2.205 179 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.261 179 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.261 179 G C 0.426 175.312 174.900 -0.024 0.000 0.980 179 G CA 0.081 45.172 45.100 -0.015 0.000 0.632 179 G HN 1.391 nan 8.290 nan 0.000 0.533 180 A N 0.154 122.955 122.820 -0.032 0.000 2.406 180 A HA 0.618 4.935 4.320 -0.005 0.000 0.243 180 A C 0.845 178.409 177.584 -0.033 0.000 1.082 180 A CA 1.134 53.149 52.037 -0.037 0.000 0.786 180 A CB 0.236 19.204 19.000 -0.053 0.000 1.029 180 A HN 0.830 nan 8.150 nan 0.000 0.495 181 T N 4.280 118.819 114.554 -0.026 0.000 2.779 181 T HA 0.423 4.770 4.350 -0.005 0.000 0.296 181 T C -2.288 172.404 174.700 -0.014 0.000 0.938 181 T CA -0.334 61.755 62.100 -0.018 0.000 1.119 181 T CB 0.247 69.108 68.868 -0.012 0.000 0.891 181 T HN 0.518 nan 8.240 nan 0.000 0.526 182 P HA 0.448 nan 4.420 nan 0.000 0.276 182 P C -0.743 176.579 177.300 0.037 0.000 1.244 182 P CA -0.600 62.504 63.100 0.007 0.000 0.801 182 P CB 0.702 32.415 31.700 0.020 0.000 1.006 183 V N -1.686 118.271 119.914 0.073 0.000 3.040 183 V HA 0.577 4.694 4.120 -0.005 0.000 0.312 183 V C -0.181 175.977 176.094 0.107 0.000 1.115 183 V CA -1.207 61.139 62.300 0.077 0.000 0.998 183 V CB 1.900 33.764 31.823 0.068 0.000 1.042 183 V HN 0.223 nan 8.190 nan 0.000 0.433 184 M N 2.999 122.649 119.600 0.083 0.000 2.219 184 M HA 0.531 5.009 4.480 -0.005 0.000 0.353 184 M C -0.134 176.214 176.300 0.080 0.000 1.304 184 M CA 0.526 55.886 55.300 0.099 0.000 1.115 184 M CB 0.178 32.820 32.600 0.070 0.000 1.664 184 M HN 0.944 nan 8.290 nan 0.000 0.459 185 R N 1.226 121.806 120.500 0.133 0.000 2.673 185 R HA 0.378 4.715 4.340 -0.005 0.000 0.281 185 R C -1.421 175.007 176.300 0.213 0.000 0.991 185 R CA -0.670 55.471 56.100 0.068 0.000 0.896 185 R CB 1.811 31.968 30.300 -0.240 0.000 1.201 185 R HN 0.565 nan 8.270 nan 0.000 0.457 186 D N 0.785 121.255 120.400 0.116 0.000 2.304 186 D HA 0.302 4.939 4.640 -0.005 0.000 0.247 186 D C -0.805 175.580 176.300 0.142 0.000 1.089 186 D CA 0.385 54.447 54.000 0.103 0.000 0.910 186 D CB 1.844 42.673 40.800 0.049 0.000 1.199 186 D HN 0.348 nan 8.370 nan 0.000 0.426 187 S N 0.297 116.035 115.700 0.062 0.000 2.535 187 S HA 0.166 4.633 4.470 -0.005 0.000 0.272 187 S C -1.221 173.409 174.600 0.050 0.000 1.149 187 S CA -0.847 57.367 58.200 0.024 0.000 0.888 187 S CB 1.288 64.403 63.200 -0.143 0.000 1.110 187 S HN 0.397 nan 8.310 nan 0.000 0.463 188 E N 3.260 123.451 120.200 -0.015 0.000 2.290 188 E HA 0.219 4.566 4.350 -0.005 0.000 0.277 188 E C -0.722 175.759 176.600 -0.199 0.000 1.035 188 E CA -0.127 56.269 56.400 -0.006 0.000 0.873 188 E CB 0.396 30.105 29.700 0.014 0.000 1.029 188 E HN 0.649 nan 8.360 nan 0.000 0.419 189 H N 3.795 122.773 119.070 -0.152 0.000 2.670 189 H HA 0.320 4.873 4.556 -0.005 0.000 0.361 189 H C -0.706 174.593 175.328 -0.049 0.000 1.169 189 H CA -0.740 55.111 56.048 -0.328 0.000 1.198 189 H CB 1.280 30.861 29.762 -0.301 0.000 1.700 189 H HN 0.456 nan 8.280 nan 0.000 0.542 190 F N 1.441 121.444 119.950 0.088 0.000 2.436 190 F HA 0.333 4.872 4.527 0.020 0.000 0.340 190 F C -0.530 175.352 175.800 0.135 0.000 1.113 190 F CA -0.852 57.289 58.000 0.235 0.000 1.022 190 F CB 1.137 40.296 39.000 0.264 0.000 1.128 190 F HN 0.238 nan 8.300 nan 0.000 0.466 191 F N 2.440 122.686 119.950 0.493 0.000 2.532 191 F HA 0.365 4.887 4.527 -0.008 0.000 0.321 191 F C -0.424 175.690 175.800 0.523 0.000 1.089 191 F CA -1.171 57.094 58.000 0.441 0.000 0.926 191 F CB 1.535 40.702 39.000 0.277 0.000 1.168 191 F HN 0.245 nan 8.300 nan 0.000 0.459 192 F N 2.755 123.068 119.950 0.605 0.000 2.420 192 F HA 0.257 4.778 4.527 -0.009 0.000 0.352 192 F C 0.621 176.722 175.800 0.503 0.000 1.108 192 F CA -1.126 57.188 58.000 0.524 0.000 1.162 192 F CB 0.573 39.878 39.000 0.508 0.000 1.118 192 F HN 0.407 nan 8.300 nan 0.000 0.510 193 D N 6.217 126.522 120.400 -0.159 0.000 2.801 193 D HA -0.007 4.630 4.640 -0.005 0.000 0.232 193 D C 1.406 177.482 176.300 -0.374 0.000 1.128 193 D CA 0.113 54.038 54.000 -0.124 0.000 1.003 193 D CB -0.296 40.575 40.800 0.118 0.000 1.110 193 D HN 0.657 nan 8.370 nan 0.000 0.477 194 L N 3.033 124.026 121.223 -0.384 0.000 2.081 194 L HA -0.055 4.283 4.340 -0.005 0.000 0.212 194 L C -0.992 175.980 176.870 0.171 0.000 1.080 194 L CA 1.919 56.713 54.840 -0.078 0.000 0.754 194 L CB -1.086 41.211 42.059 0.396 0.000 0.893 194 L HN 0.201 nan 8.230 nan 0.000 0.433 195 P HA -0.156 nan 4.420 nan 0.000 0.221 195 P C 1.959 179.302 177.300 0.072 0.000 1.145 195 P CA 1.564 64.743 63.100 0.132 0.000 0.795 195 P CB -0.128 31.625 31.700 0.089 0.000 0.775 196 S N -1.791 113.907 115.700 -0.005 0.000 2.442 196 S HA -0.109 4.358 4.470 -0.005 0.000 0.236 196 S C 1.082 175.460 174.600 -0.369 0.000 1.007 196 S CA 0.966 59.049 58.200 -0.195 0.000 0.965 196 S CB -0.903 62.131 63.200 -0.277 0.000 0.773 196 S HN 0.035 nan 8.310 nan 0.000 0.504 197 F N 1.476 121.387 119.950 -0.065 0.000 2.641 197 F HA 0.275 4.792 4.527 -0.017 0.000 0.302 197 F C 2.169 177.983 175.800 0.022 0.000 1.098 197 F CA 0.182 58.151 58.000 -0.052 0.000 1.318 197 F CB -0.183 38.761 39.000 -0.094 0.000 1.035 197 F HN 0.221 nan 8.300 nan 0.000 0.551 198 S N 0.096 115.890 115.700 0.158 0.000 2.365 198 S HA -0.263 4.204 4.470 -0.005 0.000 0.225 198 S C 1.789 176.387 174.600 -0.002 0.000 1.039 198 S CA 1.676 59.954 58.200 0.130 0.000 1.033 198 S CB -0.527 62.732 63.200 0.098 0.000 0.887 198 S HN 0.514 nan 8.310 nan 0.000 0.447 199 E N 0.656 120.844 120.200 -0.020 0.000 2.072 199 E HA -0.098 4.249 4.350 -0.005 0.000 0.191 199 E C 2.203 178.795 176.600 -0.014 0.000 0.985 199 E CA 1.164 57.532 56.400 -0.053 0.000 0.801 199 E CB -0.286 29.388 29.700 -0.042 0.000 0.750 199 E HN 0.476 nan 8.360 nan 0.000 0.452 200 M N 1.054 120.678 119.600 0.039 0.000 2.108 200 M HA -0.166 4.311 4.480 -0.005 0.000 0.261 200 M C 2.062 178.442 176.300 0.133 0.000 1.066 200 M CA 1.540 56.885 55.300 0.075 0.000 1.107 200 M CB -0.349 32.311 32.600 0.100 0.000 1.356 200 M HN 0.116 nan 8.290 nan 0.000 0.406 201 L N -0.259 121.074 121.223 0.183 0.000 2.093 201 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 201 L C 2.523 179.570 176.870 0.295 0.000 1.085 201 L CA 1.101 56.144 54.840 0.339 0.000 0.755 201 L CB -0.625 41.715 42.059 0.469 0.000 0.904 201 L HN 0.376 nan 8.230 nan 0.000 0.435 202 Q N -0.224 119.522 119.800 -0.091 0.000 2.119 202 Q HA -0.166 4.171 4.340 -0.005 0.000 0.201 202 Q C 2.473 178.454 176.000 -0.032 0.000 0.972 202 Q CA 1.469 57.083 55.803 -0.314 0.000 0.847 202 Q CB -0.236 28.161 28.738 -0.568 0.000 0.903 202 Q HN 0.560 nan 8.270 nan 0.000 0.433 203 A N 0.220 123.057 122.820 0.028 0.000 1.902 203 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 203 A C 1.683 179.372 177.584 0.174 0.000 1.181 203 A CA 1.208 53.290 52.037 0.075 0.000 0.623 203 A CB -0.921 18.118 19.000 0.065 0.000 0.818 203 A HN 0.610 nan 8.150 nan 0.000 0.443 204 W N 1.356 122.670 121.300 0.023 0.000 2.358 204 W HA -0.115 4.546 4.660 0.002 0.000 0.303 204 W C 2.252 178.806 176.519 0.058 0.000 1.208 204 W CA 2.076 59.443 57.345 0.036 0.000 1.274 204 W CB -0.881 28.605 29.460 0.045 0.000 1.138 204 W HN 0.302 nan 8.180 nan 0.000 0.515 205 T N 1.108 115.728 114.554 0.109 0.000 2.720 205 T HA -0.262 4.085 4.350 -0.005 0.000 0.268 205 T C 1.674 176.344 174.700 -0.050 0.000 1.037 205 T CA 2.177 64.271 62.100 -0.009 0.000 1.144 205 T CB -0.372 68.634 68.868 0.229 0.000 0.864 205 T HN 0.369 nan 8.240 nan 0.000 0.444 206 R N 1.554 122.053 120.500 -0.001 0.000 2.310 206 R HA 0.192 4.530 4.340 -0.005 0.000 0.202 206 R C 2.212 178.499 176.300 -0.022 0.000 0.933 206 R CA 0.885 56.975 56.100 -0.016 0.000 1.054 206 R CB -0.375 29.922 30.300 -0.005 0.000 0.985 206 R HN 0.405 nan 8.270 nan 0.000 0.489 207 S N 0.120 115.807 115.700 -0.021 0.000 2.447 207 S HA 0.044 4.511 4.470 -0.005 0.000 0.233 207 S C 1.648 176.231 174.600 -0.029 0.000 1.006 207 S CA 0.647 58.850 58.200 0.004 0.000 0.957 207 S CB -0.172 63.076 63.200 0.081 0.000 0.773 207 S HN 0.657 nan 8.310 nan 0.000 0.507 208 G N 0.333 109.087 108.800 -0.077 0.000 2.175 208 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.244 208 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.244 208 G C 0.971 175.823 174.900 -0.081 0.000 0.982 208 G CA 0.342 45.398 45.100 -0.072 0.000 0.641 208 G HN 1.198 nan 8.290 nan 0.000 0.527 209 A N -0.157 122.599 122.820 -0.108 0.000 1.897 209 A HA 0.557 4.874 4.320 -0.005 0.000 0.215 209 A C 1.483 178.986 177.584 -0.135 0.000 1.181 209 A CA 1.214 53.203 52.037 -0.081 0.000 0.620 209 A CB -0.125 18.863 19.000 -0.021 0.000 0.821 209 A HN 0.768 nan 8.150 nan 0.000 0.443 210 L N 0.287 121.348 121.223 -0.271 0.000 2.464 210 L HA 0.136 4.473 4.340 -0.005 0.000 0.264 210 L C 0.360 177.130 176.870 -0.167 0.000 1.199 210 L CA -0.576 54.102 54.840 -0.269 0.000 0.818 210 L CB 0.312 42.120 42.059 -0.418 0.000 1.102 210 L HN 0.397 nan 8.230 nan 0.000 0.473 211 Q N 0.949 120.668 119.800 -0.135 0.000 2.315 211 Q HA -0.110 4.227 4.340 -0.005 0.000 0.289 211 Q C 0.987 176.914 176.000 -0.122 0.000 1.044 211 Q CA 0.352 56.087 55.803 -0.114 0.000 0.920 211 Q CB 0.628 29.302 28.738 -0.107 0.000 1.214 211 Q HN 0.534 nan 8.270 nan 0.000 0.392 212 E N 2.422 122.558 120.200 -0.106 0.000 2.097 212 E HA -0.325 4.022 4.350 -0.005 0.000 0.196 212 E C 1.179 177.713 176.600 -0.109 0.000 1.000 212 E CA 1.647 57.987 56.400 -0.100 0.000 0.804 212 E CB 0.215 29.866 29.700 -0.083 0.000 0.740 212 E HN 0.636 nan 8.360 nan 0.000 0.454 213 Q N -0.266 119.467 119.800 -0.111 0.000 2.167 213 Q HA -0.121 4.217 4.340 -0.005 0.000 0.202 213 Q C 2.265 178.176 176.000 -0.148 0.000 0.970 213 Q CA 1.431 57.160 55.803 -0.122 0.000 0.855 213 Q CB 0.191 28.860 28.738 -0.114 0.000 0.911 213 Q HN 0.211 nan 8.270 nan 0.000 0.438 214 V N 0.631 120.461 119.914 -0.140 0.000 2.323 214 V HA -0.235 3.882 4.120 -0.005 0.000 0.244 214 V C 2.230 178.220 176.094 -0.172 0.000 1.041 214 V CA 1.720 63.934 62.300 -0.144 0.000 1.025 214 V CB -0.917 30.835 31.823 -0.118 0.000 0.656 214 V HN 0.395 nan 8.190 nan 0.000 0.451 215 A N 0.537 123.264 122.820 -0.156 0.000 1.908 215 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 215 A C 2.048 179.554 177.584 -0.129 0.000 1.181 215 A CA 2.168 54.127 52.037 -0.130 0.000 0.627 215 A CB -0.701 18.230 19.000 -0.115 0.000 0.818 215 A HN 0.596 nan 8.150 nan 0.000 0.445 216 N N -0.232 118.379 118.700 -0.148 0.000 2.120 216 N HA -0.141 4.596 4.740 -0.005 0.000 0.188 216 N C 1.642 176.996 175.510 -0.261 0.000 1.024 216 N CA 1.642 54.598 53.050 -0.156 0.000 0.852 216 N CB -0.342 38.065 38.487 -0.135 0.000 1.003 216 N HN 0.434 nan 8.380 nan 0.000 0.424 217 K N 0.899 121.069 120.400 -0.384 0.000 2.057 217 K HA 0.091 4.408 4.320 -0.005 0.000 0.207 217 K C 1.994 177.970 176.600 -1.040 0.000 1.049 217 K CA 0.964 56.811 56.287 -0.734 0.000 0.931 217 K CB -0.172 31.850 32.500 -0.797 0.000 0.714 217 K HN 0.151 nan 8.250 nan 0.000 0.440 218 M N 0.162 119.385 119.600 -0.628 0.000 2.159 218 M HA -0.196 4.281 4.480 -0.005 0.000 0.263 218 M C 1.951 178.047 176.300 -0.341 0.000 1.063 218 M CA 1.352 56.410 55.300 -0.405 0.000 1.110 218 M CB -0.187 32.329 32.600 -0.140 0.000 1.374 218 M HN 0.082 nan 8.290 nan 0.000 0.411 219 Q N 0.559 120.297 119.800 -0.103 0.000 2.124 219 Q HA -0.169 4.168 4.340 -0.005 0.000 0.202 219 Q C 1.740 177.753 176.000 0.023 0.000 0.977 219 Q CA 1.503 57.373 55.803 0.111 0.000 0.850 219 Q CB -0.436 28.344 28.738 0.070 0.000 0.901 219 Q HN 0.645 nan 8.270 nan 0.000 0.429 220 E N -0.601 119.496 120.200 -0.172 0.000 2.077 220 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 220 E C 1.846 178.460 176.600 0.023 0.000 0.989 220 E CA 0.778 57.099 56.400 -0.131 0.000 0.800 220 E CB -0.086 29.445 29.700 -0.282 0.000 0.746 220 E HN 0.433 nan 8.360 nan 0.000 0.452 221 W N 0.196 121.486 121.300 -0.018 0.000 2.381 221 W HA -0.046 4.613 4.660 -0.002 0.000 0.301 221 W C 1.960 178.491 176.519 0.020 0.000 1.205 221 W CA 0.555 57.901 57.345 0.002 0.000 1.285 221 W CB -1.107 28.309 29.460 -0.072 0.000 1.133 221 W HN 0.091 nan 8.180 nan 0.000 0.521 222 F N 0.821 120.962 119.950 0.318 0.000 2.171 222 F HA -0.223 4.300 4.527 -0.007 0.000 0.300 222 F C 2.408 178.309 175.800 0.168 0.000 1.090 222 F CA 1.521 59.650 58.000 0.214 0.000 1.293 222 F CB -0.680 38.408 39.000 0.147 0.000 1.013 222 F HN -0.136 nan 8.300 nan 0.000 0.486 223 E N 0.617 121.002 120.200 0.308 0.000 2.077 223 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 223 E C 2.072 178.783 176.600 0.184 0.000 0.989 223 E CA 1.803 58.324 56.400 0.201 0.000 0.800 223 E CB -0.358 29.424 29.700 0.137 0.000 0.746 223 E HN 0.117 nan 8.360 nan 0.000 0.452 224 S N -0.658 115.170 115.700 0.213 0.000 2.402 224 S HA 0.153 4.620 4.470 -0.005 0.000 0.229 224 S C 0.693 175.409 174.600 0.192 0.000 1.021 224 S CA 0.839 59.157 58.200 0.198 0.000 0.974 224 S CB -0.375 62.973 63.200 0.246 0.000 0.800 224 S HN 0.644 nan 8.310 nan 0.000 0.484 225 G N 0.900 109.845 108.800 0.242 0.000 3.225 225 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.686 225 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.686 225 G C -0.786 174.265 174.900 0.251 0.000 1.105 225 G CA -1.005 44.229 45.100 0.223 0.000 0.831 225 G HN 0.283 nan 8.290 nan 0.000 0.578 226 L N 1.929 123.323 121.223 0.286 0.000 2.426 226 L HA 0.437 4.774 4.340 -0.005 0.000 0.271 226 L C 1.203 178.187 176.870 0.190 0.000 1.169 226 L CA -0.315 54.714 54.840 0.315 0.000 0.836 226 L CB 0.990 43.260 42.059 0.353 0.000 1.112 226 L HN 0.874 nan 8.230 nan 0.000 0.465 227 Q N 2.106 121.990 119.800 0.139 0.000 2.297 227 Q HA 0.443 4.780 4.340 -0.005 0.000 0.269 227 Q C -1.122 174.811 176.000 -0.112 0.000 1.051 227 Q CA -1.038 54.706 55.803 -0.098 0.000 0.869 227 Q CB 1.631 30.152 28.738 -0.362 0.000 1.346 227 Q HN 0.483 nan 8.270 nan 0.000 0.457 228 Q N 0.424 120.160 119.800 -0.107 0.000 2.373 228 Q HA 0.158 4.495 4.340 -0.005 0.000 0.255 228 Q C -1.341 174.682 176.000 0.039 0.000 0.980 228 Q CA 0.234 56.085 55.803 0.080 0.000 0.882 228 Q CB 0.683 29.479 28.738 0.095 0.000 1.249 228 Q HN 0.533 nan 8.270 nan 0.000 0.438 229 W N 1.078 122.700 121.300 0.535 0.000 2.656 229 W HA 0.165 4.818 4.660 -0.011 0.000 0.327 229 W C -0.363 176.334 176.519 0.297 0.000 1.041 229 W CA -0.682 56.908 57.345 0.409 0.000 1.229 229 W CB 1.248 30.990 29.460 0.471 0.000 1.397 229 W HN 0.494 nan 8.180 nan 0.000 0.479 230 D N 3.267 123.725 120.400 0.097 0.000 2.434 230 D HA 0.031 4.668 4.640 -0.005 0.000 0.252 230 D C 0.401 176.724 176.300 0.037 0.000 1.185 230 D CA 0.376 54.086 54.000 -0.484 0.000 0.886 230 D CB 0.881 41.308 40.800 -0.621 0.000 1.148 230 D HN 0.380 nan 8.370 nan 0.000 0.483 231 I N 0.543 121.209 120.570 0.160 0.000 4.009 231 I HA 0.254 4.421 4.170 -0.005 0.000 0.331 231 I C 0.002 176.324 176.117 0.342 0.000 1.462 231 I CA -0.573 60.988 61.300 0.435 0.000 1.117 231 I CB -0.024 38.349 38.000 0.620 0.000 1.091 231 I HN 0.166 nan 8.210 nan 0.000 0.410 232 S N 0.314 116.053 115.700 0.064 0.000 2.568 232 S HA 0.837 5.304 4.470 -0.005 0.000 0.293 232 S C -0.369 174.033 174.600 -0.330 0.000 1.089 232 S CA -0.787 57.322 58.200 -0.152 0.000 0.945 232 S CB 2.521 65.466 63.200 -0.425 0.000 1.077 232 S HN 0.187 nan 8.310 nan 0.000 0.485 233 R N 0.936 121.171 120.500 -0.441 0.000 2.698 233 R HA 0.483 4.820 4.340 -0.005 0.000 0.275 233 R C -1.464 174.570 176.300 -0.443 0.000 1.001 233 R CA -0.556 55.228 56.100 -0.525 0.000 0.896 233 R CB 1.638 31.440 30.300 -0.830 0.000 1.218 233 R HN 0.797 nan 8.270 nan 0.000 0.462 234 D N 0.873 121.089 120.400 -0.308 0.000 2.313 234 D HA 0.294 4.931 4.640 -0.005 0.000 0.247 234 D C 0.043 176.370 176.300 0.045 0.000 1.094 234 D CA -0.128 53.822 54.000 -0.083 0.000 0.925 234 D CB 1.573 42.419 40.800 0.077 0.000 1.188 234 D HN 0.497 nan 8.370 nan 0.000 0.430 235 A N 2.756 125.670 122.820 0.158 0.000 2.520 235 A HA 0.257 4.574 4.320 -0.005 0.000 0.235 235 A C -1.959 175.703 177.584 0.130 0.000 1.065 235 A CA -0.721 51.408 52.037 0.154 0.000 0.764 235 A CB -0.292 18.858 19.000 0.251 0.000 1.002 235 A HN 0.365 nan 8.150 nan 0.000 0.502 236 P HA 0.434 nan 4.420 nan 0.000 0.279 236 P C -1.347 175.944 177.300 -0.014 0.000 1.239 236 P CA 0.230 63.341 63.100 0.019 0.000 0.789 236 P CB 0.765 32.466 31.700 0.001 0.000 0.933 237 Y N 1.716 121.761 120.300 -0.425 0.000 2.609 237 Y HA 0.504 5.052 4.550 -0.004 0.000 0.336 237 Y C -1.710 173.935 175.900 -0.424 0.000 1.129 237 Y CA -1.446 56.337 58.100 -0.528 0.000 1.040 237 Y CB 1.848 39.741 38.460 -0.946 0.000 1.310 237 Y HN 0.244 nan 8.280 nan 0.000 0.460 238 F N 3.539 123.019 119.950 -0.783 0.000 2.347 238 F HA 0.748 5.276 4.527 0.002 0.000 0.366 238 F C -0.031 175.379 175.800 -0.649 0.000 1.107 238 F CA 0.072 57.741 58.000 -0.552 0.000 1.058 238 F CB 0.476 39.222 39.000 -0.423 0.000 1.236 238 F HN 0.636 nan 8.300 nan 0.000 0.456 239 G N 4.331 112.590 108.800 -0.902 0.000 2.360 239 G HA2 0.188 4.145 3.960 -0.005 0.000 0.276 239 G HA3 0.188 4.145 3.960 -0.005 0.000 0.276 239 G C -1.843 172.903 174.900 -0.256 0.000 1.256 239 G CA -0.957 43.437 45.100 -1.177 0.000 0.890 239 G HN 0.332 nan 8.290 nan 0.000 0.486 240 F N 1.417 121.405 119.950 0.063 0.000 2.415 240 F HA 0.509 5.035 4.527 -0.001 0.000 0.348 240 F C 0.778 176.545 175.800 -0.055 0.000 1.119 240 F CA -0.616 57.466 58.000 0.137 0.000 1.069 240 F CB 1.894 41.077 39.000 0.306 0.000 1.124 240 F HN 0.412 nan 8.300 nan 0.000 0.472 241 E N 3.229 123.329 120.200 -0.167 0.000 2.383 241 E HA 0.229 4.576 4.350 -0.005 0.000 0.264 241 E C -0.531 175.751 176.600 -0.530 0.000 1.050 241 E CA -0.364 55.637 56.400 -0.665 0.000 0.896 241 E CB 0.859 30.210 29.700 -0.581 0.000 0.982 241 E HN 0.455 nan 8.360 nan 0.000 0.424 242 I N 6.070 126.209 120.570 -0.718 0.000 2.371 242 I HA 0.166 4.333 4.170 -0.005 0.000 0.290 242 I C -2.003 173.906 176.117 -0.348 0.000 1.028 242 I CA -2.142 58.675 61.300 -0.806 0.000 1.345 242 I CB 0.857 38.355 38.000 -0.837 0.000 1.407 242 I HN 0.345 nan 8.210 nan 0.000 0.501 243 P HA 0.036 nan 4.420 nan 0.000 0.266 243 P C -0.093 177.206 177.300 -0.002 0.000 1.195 243 P CA 0.316 63.395 63.100 -0.035 0.000 0.768 243 P CB 0.276 32.019 31.700 0.072 0.000 0.838 244 N N -0.069 118.629 118.700 -0.002 0.000 2.828 244 N HA -0.211 4.526 4.740 -0.005 0.000 0.248 244 N C -0.268 175.256 175.510 0.023 0.000 1.044 244 N CA 1.592 54.652 53.050 0.016 0.000 0.851 244 N CB -1.638 36.871 38.487 0.037 0.000 1.136 244 N HN 0.554 nan 8.380 nan 0.000 0.572 245 A N -0.151 122.668 122.820 -0.001 0.000 3.216 245 A HA 0.527 4.844 4.320 -0.005 0.000 0.321 245 A C -2.555 175.005 177.584 -0.041 0.000 1.042 245 A CA -1.057 51.008 52.037 0.047 0.000 0.838 245 A CB 0.874 19.995 19.000 0.202 0.000 1.136 245 A HN -0.137 nan 8.150 nan 0.000 0.483 246 P HA 0.254 nan 4.420 nan 0.000 0.262 246 P C 1.221 178.489 177.300 -0.054 0.000 1.182 246 P CA 2.168 65.236 63.100 -0.053 0.000 0.761 246 P CB 0.734 32.424 31.700 -0.017 0.000 0.795 247 G N 1.271 110.030 108.800 -0.068 0.000 2.179 247 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.260 247 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.260 247 G C 0.009 174.897 174.900 -0.020 0.000 0.977 247 G CA -0.090 45.012 45.100 0.003 0.000 0.641 247 G HN 0.512 nan 8.290 nan 0.000 0.533 248 K N -0.312 119.986 120.400 -0.169 0.000 2.207 248 K HA 0.731 5.048 4.320 -0.005 0.000 0.255 248 K C -0.904 175.457 176.600 -0.398 0.000 0.941 248 K CA -0.660 55.484 56.287 -0.238 0.000 0.825 248 K CB 1.798 34.119 32.500 -0.299 0.000 1.119 248 K HN 0.233 nan 8.250 nan 0.000 0.430 249 Y N 0.001 120.068 120.300 -0.388 0.000 2.570 249 Y HA 0.382 4.932 4.550 0.000 0.000 0.345 249 Y C -0.004 175.670 175.900 -0.376 0.000 1.014 249 Y CA -1.055 56.823 58.100 -0.370 0.000 1.063 249 Y CB 1.460 39.738 38.460 -0.304 0.000 1.272 249 Y HN 0.367 nan 8.280 nan 0.000 0.477 250 F N 2.162 122.179 119.950 0.112 0.000 2.504 250 F HA 0.045 4.552 4.527 -0.033 0.000 0.369 250 F C 0.190 176.107 175.800 0.194 0.000 1.082 250 F CA -0.200 57.888 58.000 0.147 0.000 1.216 250 F CB 0.103 39.231 39.000 0.214 0.000 1.108 250 F HN 0.403 nan 8.300 nan 0.000 0.554 251 Y N 3.774 124.214 120.300 0.233 0.000 2.457 251 Y HA 0.129 4.673 4.550 -0.009 0.000 0.341 251 Y C 1.319 177.413 175.900 0.324 0.000 1.240 251 Y CA -0.873 57.348 58.100 0.202 0.000 1.437 251 Y CB 0.917 39.452 38.460 0.125 0.000 1.328 251 Y HN 0.437 nan 8.280 nan 0.000 0.588 252 V N 1.863 121.655 119.914 -0.205 0.000 2.688 252 V HA -0.255 3.862 4.120 -0.005 0.000 0.256 252 V C 1.695 177.679 176.094 -0.184 0.000 1.084 252 V CA 1.519 63.711 62.300 -0.180 0.000 1.103 252 V CB -1.242 30.450 31.823 -0.219 0.000 0.688 252 V HN 0.897 nan 8.190 nan 0.000 0.480 253 W N 0.333 121.290 121.300 -0.571 0.000 2.342 253 W HA -0.058 4.595 4.660 -0.013 0.000 0.297 253 W C 2.408 179.009 176.519 0.136 0.000 1.213 253 W CA 2.025 59.225 57.345 -0.241 0.000 1.251 253 W CB -0.505 28.822 29.460 -0.222 0.000 1.136 253 W HN 0.305 nan 8.180 nan 0.000 0.526 254 L N 0.446 121.909 121.223 0.400 0.000 2.102 254 L HA -0.126 4.211 4.340 -0.005 0.000 0.202 254 L C 2.208 179.169 176.870 0.152 0.000 1.076 254 L CA 2.365 57.415 54.840 0.351 0.000 0.761 254 L CB -0.708 41.537 42.059 0.310 0.000 0.921 254 L HN -0.071 nan 8.230 nan 0.000 0.444 255 D N -0.250 120.220 120.400 0.116 0.000 2.289 255 D HA -0.058 4.579 4.640 -0.005 0.000 0.207 255 D C 1.860 178.130 176.300 -0.051 0.000 0.966 255 D CA 0.959 55.006 54.000 0.079 0.000 0.868 255 D CB -0.016 40.926 40.800 0.238 0.000 0.943 255 D HN 0.329 nan 8.370 nan 0.000 0.514 256 A N 1.757 124.492 122.820 -0.142 0.000 1.845 256 A HA -0.019 4.298 4.320 -0.005 0.000 0.215 256 A C 0.126 177.408 177.584 -0.504 0.000 1.195 256 A CA 1.648 53.496 52.037 -0.315 0.000 0.616 256 A CB -1.615 17.147 19.000 -0.398 0.000 0.832 256 A HN 0.339 nan 8.150 nan 0.000 0.443 257 P HA -0.052 nan 4.420 nan 0.000 0.223 257 P C 1.344 178.180 177.300 -0.773 0.000 1.151 257 P CA 0.785 63.248 63.100 -1.062 0.000 0.787 257 P CB -0.188 30.716 31.700 -1.326 0.000 0.788 258 I N -0.031 120.346 120.570 -0.321 0.000 2.567 258 I HA -0.118 4.050 4.170 -0.005 0.000 0.257 258 I C 2.534 178.572 176.117 -0.132 0.000 1.184 258 I CA 1.257 62.495 61.300 -0.103 0.000 1.451 258 I CB -1.082 36.898 38.000 -0.033 0.000 1.089 258 I HN -0.010 nan 8.210 nan 0.000 0.441 259 G N 0.330 108.996 108.800 -0.224 0.000 2.462 259 G HA2 -0.257 3.701 3.960 -0.005 0.000 0.220 259 G HA3 -0.257 3.701 3.960 -0.005 0.000 0.220 259 G C 1.459 176.319 174.900 -0.067 0.000 1.121 259 G CA 0.567 45.565 45.100 -0.170 0.000 0.758 259 G HN 0.391 nan 8.290 nan 0.000 0.559 260 Y N 0.210 120.484 120.300 -0.044 0.000 2.181 260 Y HA -0.118 4.428 4.550 -0.006 0.000 0.288 260 Y C 3.109 179.104 175.900 0.158 0.000 1.146 260 Y CA 1.141 59.305 58.100 0.107 0.000 1.164 260 Y CB -0.201 38.395 38.460 0.226 0.000 0.982 260 Y HN 0.137 nan 8.280 nan 0.000 0.515 261 M N -0.524 119.131 119.600 0.092 0.000 2.132 261 M HA -0.105 4.372 4.480 -0.005 0.000 0.263 261 M C 2.559 178.926 176.300 0.111 0.000 1.065 261 M CA 1.674 56.862 55.300 -0.188 0.000 1.122 261 M CB -0.790 31.446 32.600 -0.607 0.000 1.365 261 M HN 0.347 nan 8.290 nan 0.000 0.411 262 G N -0.574 108.259 108.800 0.054 0.000 2.422 262 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.218 262 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.218 262 G C 1.647 176.642 174.900 0.158 0.000 1.146 262 G CA 1.240 46.386 45.100 0.078 0.000 0.769 262 G HN 0.451 nan 8.290 nan 0.000 0.547 263 S N -0.563 115.264 115.700 0.211 0.000 2.383 263 S HA -0.074 4.393 4.470 -0.005 0.000 0.227 263 S C 2.024 176.733 174.600 0.181 0.000 1.026 263 S CA 1.126 59.434 58.200 0.181 0.000 0.981 263 S CB -0.361 62.952 63.200 0.189 0.000 0.818 263 S HN 0.305 nan 8.310 nan 0.000 0.472 264 F N 2.329 122.383 119.950 0.172 0.000 2.206 264 F HA 0.143 4.665 4.527 -0.009 0.000 0.298 264 F C 2.177 178.110 175.800 0.222 0.000 1.090 264 F CA 1.646 59.781 58.000 0.224 0.000 1.323 264 F CB -0.475 38.762 39.000 0.396 0.000 1.028 264 F HN 0.160 nan 8.300 nan 0.000 0.492 265 K N 0.388 120.896 120.400 0.180 0.000 2.057 265 K HA -0.251 4.066 4.320 -0.005 0.000 0.207 265 K C 2.230 178.711 176.600 -0.199 0.000 1.049 265 K CA 1.601 57.818 56.287 -0.117 0.000 0.931 265 K CB -0.560 31.710 32.500 -0.383 0.000 0.714 265 K HN 0.347 nan 8.250 nan 0.000 0.440 266 N N 0.839 119.417 118.700 -0.203 0.000 2.104 266 N HA -0.206 4.531 4.740 -0.005 0.000 0.190 266 N C 1.984 177.347 175.510 -0.246 0.000 1.024 266 N CA 1.293 54.159 53.050 -0.306 0.000 0.853 266 N CB -0.079 37.969 38.487 -0.732 0.000 1.008 266 N HN 0.189 nan 8.380 nan 0.000 0.424 267 L N 1.652 122.744 121.223 -0.219 0.000 2.017 267 L HA -0.126 4.212 4.340 -0.005 0.000 0.208 267 L C 2.646 179.388 176.870 -0.213 0.000 1.073 267 L CA 1.584 56.319 54.840 -0.176 0.000 0.745 267 L CB -1.110 40.878 42.059 -0.119 0.000 0.894 267 L HN 0.276 nan 8.230 nan 0.000 0.432 268 C N -0.073 119.025 119.300 -0.337 0.000 2.413 268 C HA -0.148 4.309 4.460 -0.005 0.000 0.276 268 C C 2.355 177.261 174.990 -0.140 0.000 1.248 268 C CA 0.823 59.686 59.018 -0.258 0.000 1.742 268 C CB -1.190 26.384 27.740 -0.277 0.000 2.017 268 C HN 0.592 nan 8.230 nan 0.000 0.481 269 D N 0.740 121.055 120.400 -0.143 0.000 2.117 269 D HA -0.104 4.533 4.640 -0.005 0.000 0.197 269 D C 2.188 178.443 176.300 -0.074 0.000 0.987 269 D CA 1.113 55.053 54.000 -0.100 0.000 0.829 269 D CB -0.431 40.302 40.800 -0.111 0.000 0.961 269 D HN 0.526 nan 8.370 nan 0.000 0.460 270 K N 0.315 120.665 120.400 -0.083 0.000 2.147 270 K HA -0.016 4.301 4.320 -0.005 0.000 0.205 270 K C 2.031 178.611 176.600 -0.033 0.000 1.049 270 K CA 0.659 56.915 56.287 -0.052 0.000 0.936 270 K CB 0.051 32.520 32.500 -0.052 0.000 0.722 270 K HN 0.056 nan 8.250 nan 0.000 0.446 271 R N -0.359 120.116 120.500 -0.041 0.000 2.276 271 R HA 0.002 4.340 4.340 -0.005 0.000 0.203 271 R C 0.973 177.266 176.300 -0.011 0.000 1.017 271 R CA 0.578 56.667 56.100 -0.020 0.000 1.010 271 R CB 0.180 30.467 30.300 -0.021 0.000 0.900 271 R HN 0.342 nan 8.270 nan 0.000 0.469 272 G N 1.979 110.768 108.800 -0.019 0.000 2.198 272 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.260 272 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.260 272 G C -0.544 174.357 174.900 0.001 0.000 1.025 272 G CA 0.390 45.485 45.100 -0.008 0.000 0.769 272 G HN 0.379 nan 8.290 nan 0.000 0.507 273 D N 0.549 120.946 120.400 -0.005 0.000 2.396 273 D HA 0.485 5.122 4.640 -0.005 0.000 0.225 273 D C 1.514 177.831 176.300 0.029 0.000 1.121 273 D CA 0.140 54.151 54.000 0.017 0.000 0.853 273 D CB 0.675 41.480 40.800 0.010 0.000 1.043 273 D HN 0.262 nan 8.370 nan 0.000 0.500 274 S N 1.757 117.485 115.700 0.046 0.000 2.575 274 S HA 0.007 4.474 4.470 -0.005 0.000 0.215 274 S C 1.460 176.121 174.600 0.101 0.000 0.966 274 S CA 0.418 58.653 58.200 0.058 0.000 0.911 274 S CB -0.094 63.132 63.200 0.043 0.000 0.780 274 S HN 0.354 nan 8.310 nan 0.000 0.514 275 V N -2.778 117.209 119.914 0.122 0.000 3.484 275 V HA 0.295 4.412 4.120 -0.005 0.000 0.252 275 V C 1.968 178.201 176.094 0.232 0.000 1.282 275 V CA 0.685 63.078 62.300 0.155 0.000 1.104 275 V CB -0.559 31.335 31.823 0.119 0.000 0.868 275 V HN 0.323 nan 8.190 nan 0.000 0.457 276 S N 0.788 116.640 115.700 0.254 0.000 2.402 276 S HA -0.038 4.429 4.470 -0.005 0.000 0.229 276 S C 1.539 176.492 174.600 0.589 0.000 1.021 276 S CA 1.973 60.418 58.200 0.408 0.000 0.974 276 S CB -0.556 62.861 63.200 0.362 0.000 0.800 276 S HN 0.700 nan 8.310 nan 0.000 0.484 277 F N 2.824 122.981 119.950 0.344 0.000 2.075 277 F HA -0.174 4.346 4.527 -0.012 0.000 0.297 277 F C 1.885 178.029 175.800 0.574 0.000 1.113 277 F CA 1.666 59.977 58.000 0.517 0.000 1.218 277 F CB -0.321 38.842 39.000 0.272 0.000 0.984 277 F HN 0.092 nan 8.300 nan 0.000 0.472 278 D N 0.194 120.907 120.400 0.521 0.000 2.178 278 D HA -0.150 4.487 4.640 -0.005 0.000 0.202 278 D C 2.127 178.566 176.300 0.230 0.000 0.974 278 D CA 1.300 55.520 54.000 0.366 0.000 0.841 278 D CB -0.385 40.598 40.800 0.305 0.000 0.953 278 D HN 0.495 nan 8.370 nan 0.000 0.478 279 E N -0.763 119.578 120.200 0.236 0.000 2.153 279 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 279 E C 1.471 178.051 176.600 -0.033 0.000 0.988 279 E CA 0.743 57.204 56.400 0.102 0.000 0.811 279 E CB -0.008 29.762 29.700 0.115 0.000 0.746 279 E HN 0.418 nan 8.360 nan 0.000 0.466 280 Y N -2.226 118.034 120.300 -0.067 0.000 2.476 280 Y HA -0.025 4.521 4.550 -0.007 0.000 0.283 280 Y C 1.225 176.759 175.900 -0.609 0.000 1.109 280 Y CA 0.488 58.355 58.100 -0.389 0.000 1.246 280 Y CB 0.241 38.358 38.460 -0.571 0.000 1.068 280 Y HN 0.080 nan 8.280 nan 0.000 0.552 281 W N -0.307 120.933 121.300 -0.101 0.000 2.940 281 W HA 0.179 4.841 4.660 0.003 0.000 0.297 281 W C 0.486 177.074 176.519 0.115 0.000 1.149 281 W CA -0.325 56.956 57.345 -0.107 0.000 1.564 281 W CB 0.455 29.666 29.460 -0.414 0.000 1.010 281 W HN -0.466 nan 8.180 nan 0.000 0.578 282 K N 1.268 121.813 120.400 0.242 0.000 2.219 282 K HA 0.079 4.396 4.320 -0.005 0.000 0.258 282 K C 0.926 177.549 176.600 0.039 0.000 1.008 282 K CA -0.025 56.348 56.287 0.143 0.000 0.928 282 K CB 0.726 33.281 32.500 0.091 0.000 0.983 282 K HN 0.014 nan 8.250 nan 0.000 0.484 283 K N 0.967 121.362 120.400 -0.008 0.000 2.152 283 K HA -0.171 4.146 4.320 -0.005 0.000 0.206 283 K C 0.850 177.414 176.600 -0.060 0.000 1.048 283 K CA 1.852 58.113 56.287 -0.044 0.000 0.933 283 K CB 0.043 32.509 32.500 -0.057 0.000 0.721 283 K HN 0.586 nan 8.250 nan 0.000 0.447 284 D N -0.175 120.196 120.400 -0.048 0.000 2.319 284 D HA -0.041 4.596 4.640 -0.005 0.000 0.230 284 D C 0.202 176.455 176.300 -0.078 0.000 1.094 284 D CA -0.004 53.962 54.000 -0.056 0.000 0.856 284 D CB -0.036 40.741 40.800 -0.038 0.000 0.915 284 D HN -0.185 nan 8.370 nan 0.000 0.517 285 S N 0.174 115.812 115.700 -0.103 0.000 2.549 285 S HA 0.119 4.586 4.470 -0.005 0.000 0.286 285 S C 1.309 175.801 174.600 -0.180 0.000 1.314 285 S CA 0.212 58.317 58.200 -0.158 0.000 1.062 285 S CB 0.558 63.625 63.200 -0.221 0.000 0.865 285 S HN 0.401 nan 8.310 nan 0.000 0.498 286 T N 2.123 116.561 114.554 -0.194 0.000 3.069 286 T HA 0.504 4.851 4.350 -0.005 0.000 0.252 286 T C 0.510 175.058 174.700 -0.253 0.000 1.053 286 T CA 0.075 62.064 62.100 -0.185 0.000 0.964 286 T CB 0.016 68.803 68.868 -0.135 0.000 1.005 286 T HN 0.684 nan 8.240 nan 0.000 0.532 287 A N 1.379 123.972 122.820 -0.378 0.000 2.304 287 A HA 0.557 4.875 4.320 -0.005 0.000 0.271 287 A C 0.003 177.340 177.584 -0.412 0.000 1.091 287 A CA -0.702 51.038 52.037 -0.495 0.000 0.812 287 A CB 0.409 18.831 19.000 -0.964 0.000 1.056 287 A HN 0.568 nan 8.150 nan 0.000 0.489 288 E N -0.276 119.704 120.200 -0.367 0.000 2.204 288 E HA 0.478 4.826 4.350 -0.005 0.000 0.276 288 E C -1.427 174.796 176.600 -0.628 0.000 0.974 288 E CA -0.643 55.474 56.400 -0.472 0.000 0.815 288 E CB 1.913 31.422 29.700 -0.319 0.000 1.119 288 E HN 0.406 nan 8.360 nan 0.000 0.393 289 L N 3.587 124.285 121.223 -0.876 0.000 2.349 289 L HA 0.410 4.747 4.340 -0.005 0.000 0.278 289 L C -1.941 174.302 176.870 -1.045 0.000 0.996 289 L CA -0.463 53.878 54.840 -0.832 0.000 0.825 289 L CB 0.571 42.172 42.059 -0.764 0.000 1.243 289 L HN 0.467 nan 8.230 nan 0.000 0.412 290 Y N 3.757 123.756 120.300 -0.500 0.000 2.425 290 Y HA 0.583 5.131 4.550 -0.003 0.000 0.344 290 Y C -0.366 175.136 175.900 -0.663 0.000 0.969 290 Y CA -0.835 56.858 58.100 -0.677 0.000 1.052 290 Y CB 1.848 39.945 38.460 -0.605 0.000 1.215 290 Y HN 0.463 nan 8.280 nan 0.000 0.451 291 H N 3.556 122.437 119.070 -0.315 0.000 2.511 291 H HA 0.288 4.840 4.556 -0.006 0.000 0.328 291 H C -1.260 173.882 175.328 -0.311 0.000 1.044 291 H CA -1.193 54.706 56.048 -0.247 0.000 1.212 291 H CB 1.016 30.663 29.762 -0.192 0.000 1.428 291 H HN 0.540 nan 8.280 nan 0.000 0.483 292 F N 4.374 124.333 119.950 0.014 0.000 2.420 292 F HA 0.305 4.829 4.527 -0.005 0.000 0.352 292 F C 1.003 176.797 175.800 -0.010 0.000 1.108 292 F CA -0.410 57.613 58.000 0.039 0.000 1.162 292 F CB 0.577 39.619 39.000 0.070 0.000 1.118 292 F HN 0.409 nan 8.300 nan 0.000 0.510 293 I N -0.194 120.419 120.570 0.071 0.000 3.102 293 I HA 0.895 5.062 4.170 -0.005 0.000 0.310 293 I C -0.257 175.641 176.117 -0.365 0.000 1.246 293 I CA -1.173 60.059 61.300 -0.114 0.000 0.979 293 I CB 1.817 39.601 38.000 -0.359 0.000 1.267 293 I HN 0.551 nan 8.210 nan 0.000 0.451 294 G N 1.411 109.981 108.800 -0.384 0.000 2.522 294 G HA2 0.363 4.320 3.960 -0.005 0.000 0.304 294 G HA3 0.363 4.320 3.960 -0.005 0.000 0.304 294 G C 0.103 174.836 174.900 -0.278 0.000 1.210 294 G CA -0.744 43.997 45.100 -0.599 0.000 0.960 294 G HN 0.815 nan 8.290 nan 0.000 0.497 295 K N -0.563 119.684 120.400 -0.255 0.000 2.103 295 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 295 K C 1.385 178.005 176.600 0.034 0.000 1.048 295 K CA 1.501 57.706 56.287 -0.136 0.000 0.930 295 K CB 0.071 32.399 32.500 -0.286 0.000 0.716 295 K HN 0.347 nan 8.250 nan 0.000 0.444 296 D N 0.582 121.034 120.400 0.087 0.000 2.371 296 D HA -0.053 4.584 4.640 -0.005 0.000 0.221 296 D C 1.301 177.649 176.300 0.079 0.000 0.986 296 D CA 0.747 54.825 54.000 0.130 0.000 0.899 296 D CB 0.129 41.021 40.800 0.155 0.000 0.902 296 D HN 0.438 nan 8.370 nan 0.000 0.530 297 I N -3.519 117.088 120.570 0.063 0.000 3.833 297 I HA 0.176 4.343 4.170 -0.005 0.000 0.328 297 I C 1.021 177.267 176.117 0.214 0.000 1.554 297 I CA -0.162 61.190 61.300 0.086 0.000 1.116 297 I CB 0.403 38.436 38.000 0.055 0.000 1.182 297 I HN -0.322 nan 8.210 nan 0.000 0.459 298 V N 0.912 120.938 119.914 0.187 0.000 2.379 298 V HA -0.271 3.846 4.120 -0.005 0.000 0.245 298 V C 2.370 178.600 176.094 0.226 0.000 1.044 298 V CA 2.135 64.583 62.300 0.247 0.000 1.036 298 V CB -0.807 31.198 31.823 0.303 0.000 0.664 298 V HN 0.643 nan 8.190 nan 0.000 0.453 299 Y N 0.454 120.652 120.300 -0.172 0.000 2.114 299 Y HA -0.331 4.215 4.550 -0.007 0.000 0.282 299 Y C 2.267 178.026 175.900 -0.235 0.000 1.165 299 Y CA 1.947 59.662 58.100 -0.642 0.000 1.148 299 Y CB -0.609 37.219 38.460 -1.054 0.000 0.972 299 Y HN 0.260 nan 8.280 nan 0.000 0.504 300 F N 0.107 120.017 119.950 -0.067 0.000 2.095 300 F HA -0.235 4.289 4.527 -0.005 0.000 0.298 300 F C 2.269 177.981 175.800 -0.146 0.000 1.104 300 F CA 2.454 60.261 58.000 -0.321 0.000 1.232 300 F CB -0.632 37.948 39.000 -0.700 0.000 0.987 300 F HN 0.152 nan 8.300 nan 0.000 0.475 301 H N -1.364 117.774 119.070 0.114 0.000 2.502 301 H HA 0.003 4.558 4.556 -0.001 0.000 0.283 301 H C 2.378 177.862 175.328 0.261 0.000 1.015 301 H CA 1.329 57.479 56.048 0.170 0.000 1.298 301 H CB -0.139 29.722 29.762 0.165 0.000 1.411 301 H HN 0.301 nan 8.280 nan 0.000 0.556 302 S N -1.103 114.777 115.700 0.299 0.000 2.503 302 S HA 0.122 4.589 4.470 -0.005 0.000 0.215 302 S C 1.454 176.228 174.600 0.291 0.000 1.003 302 S CA 0.120 58.552 58.200 0.387 0.000 0.910 302 S CB 0.324 63.691 63.200 0.278 0.000 0.790 302 S HN 0.276 nan 8.310 nan 0.000 0.514 303 L N -1.533 119.714 121.223 0.040 0.000 2.862 303 L HA 0.439 4.776 4.340 -0.005 0.000 0.169 303 L C 2.007 178.880 176.870 0.005 0.000 1.164 303 L CA 0.314 55.139 54.840 -0.025 0.000 0.858 303 L CB -0.764 41.079 42.059 -0.360 0.000 1.329 303 L HN 0.245 nan 8.230 nan 0.000 0.514 304 F N 0.611 120.439 119.950 -0.202 0.000 2.095 304 F HA -0.297 4.230 4.527 0.000 0.000 0.298 304 F C 2.401 178.052 175.800 -0.248 0.000 1.104 304 F CA 1.962 59.860 58.000 -0.170 0.000 1.232 304 F CB -0.260 38.463 39.000 -0.463 0.000 0.987 304 F HN 0.207 nan 8.300 nan 0.000 0.475 305 W N 2.270 123.287 121.300 -0.472 0.000 2.378 305 W HA -0.128 4.526 4.660 -0.010 0.000 0.313 305 W C -0.966 175.327 176.519 -0.376 0.000 1.197 305 W CA 1.001 58.056 57.345 -0.483 0.000 1.304 305 W CB -1.558 27.636 29.460 -0.442 0.000 1.148 305 W HN 0.004 nan 8.180 nan 0.000 0.494 306 P HA -0.128 nan 4.420 nan 0.000 0.218 306 P C 1.531 178.500 177.300 -0.550 0.000 1.149 306 P CA 2.868 65.629 63.100 -0.565 0.000 0.817 306 P CB -0.471 30.927 31.700 -0.503 0.000 0.785 307 A N -0.370 122.130 122.820 -0.534 0.000 1.898 307 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 307 A C 2.259 179.254 177.584 -0.982 0.000 1.181 307 A CA 1.722 53.215 52.037 -0.907 0.000 0.620 307 A CB -1.477 17.064 19.000 -0.765 0.000 0.819 307 A HN 0.126 nan 8.150 nan 0.000 0.442 308 M N -0.514 118.571 119.600 -0.858 0.000 2.117 308 M HA -0.106 4.371 4.480 -0.005 0.000 0.262 308 M C 1.930 177.900 176.300 -0.549 0.000 1.065 308 M CA 1.647 56.406 55.300 -0.901 0.000 1.114 308 M CB -0.327 31.711 32.600 -0.937 0.000 1.361 308 M HN 0.420 nan 8.290 nan 0.000 0.408 309 L N 0.107 120.976 121.223 -0.590 0.000 2.017 309 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 309 L C 2.443 179.191 176.870 -0.203 0.000 1.073 309 L CA 1.774 56.378 54.840 -0.392 0.000 0.745 309 L CB -0.762 40.943 42.059 -0.590 0.000 0.894 309 L HN 0.361 nan 8.230 nan 0.000 0.432 310 E N 0.399 120.430 120.200 -0.282 0.000 2.058 310 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 310 E C 2.099 178.705 176.600 0.011 0.000 0.997 310 E CA 1.497 57.827 56.400 -0.117 0.000 0.801 310 E CB -0.313 29.348 29.700 -0.065 0.000 0.746 310 E HN 0.378 nan 8.360 nan 0.000 0.450 311 G N -0.789 107.982 108.800 -0.048 0.000 2.559 311 G HA2 -0.185 3.773 3.960 -0.005 0.000 0.216 311 G HA3 -0.185 3.773 3.960 -0.005 0.000 0.216 311 G C 1.251 176.278 174.900 0.212 0.000 1.126 311 G CA 0.892 46.102 45.100 0.183 0.000 0.778 311 G HN 0.366 nan 8.290 nan 0.000 0.543 312 S N -0.967 114.778 115.700 0.075 0.000 2.663 312 S HA 0.221 4.688 4.470 -0.005 0.000 0.243 312 S C 0.625 175.170 174.600 -0.092 0.000 1.009 312 S CA 0.045 58.290 58.200 0.075 0.000 0.988 312 S CB -0.017 63.282 63.200 0.166 0.000 0.896 312 S HN 0.215 nan 8.310 nan 0.000 0.502 313 N N 0.096 118.741 118.700 -0.090 0.000 2.780 313 N HA -0.142 4.595 4.740 -0.005 0.000 0.248 313 N C -1.180 174.105 175.510 -0.375 0.000 1.102 313 N CA 0.571 53.498 53.050 -0.206 0.000 0.697 313 N CB -2.007 36.342 38.487 -0.230 0.000 1.028 313 N HN 0.644 nan 8.380 nan 0.000 0.554 314 F N -0.070 119.855 119.950 -0.042 0.000 2.556 314 F HA 0.569 5.081 4.527 -0.025 0.000 0.327 314 F C 1.167 176.915 175.800 -0.086 0.000 1.059 314 F CA -1.173 56.816 58.000 -0.018 0.000 0.953 314 F CB 0.923 39.928 39.000 0.008 0.000 1.227 314 F HN -0.039 nan 8.300 nan 0.000 0.478 315 R N 1.104 121.693 120.500 0.149 0.000 2.774 315 R HA 0.374 4.712 4.340 -0.005 0.000 0.269 315 R C -1.287 174.917 176.300 -0.160 0.000 1.068 315 R CA -0.414 55.650 56.100 -0.060 0.000 1.180 315 R CB 0.176 30.397 30.300 -0.132 0.000 1.077 315 R HN 0.537 nan 8.270 nan 0.000 0.513 316 K N 1.173 121.398 120.400 -0.292 0.000 2.185 316 K HA 0.445 4.763 4.320 -0.005 0.000 0.240 316 K C -2.371 173.983 176.600 -0.411 0.000 0.983 316 K CA -2.261 53.770 56.287 -0.427 0.000 0.873 316 K CB 1.171 33.337 32.500 -0.557 0.000 1.118 316 K HN 0.458 nan 8.250 nan 0.000 0.441 317 P HA 0.014 nan 4.420 nan 0.000 0.266 317 P C -0.195 176.947 177.300 -0.264 0.000 1.195 317 P CA 0.306 63.235 63.100 -0.286 0.000 0.768 317 P CB 0.745 32.444 31.700 -0.000 0.000 0.838 318 S N 0.890 116.369 115.700 -0.367 0.000 2.368 318 S HA -0.048 4.419 4.470 -0.005 0.000 0.224 318 S C 0.873 175.477 174.600 0.007 0.000 1.029 318 S CA 1.231 59.283 58.200 -0.246 0.000 0.988 318 S CB -0.349 62.538 63.200 -0.521 0.000 0.838 318 S HN 0.577 nan 8.310 nan 0.000 0.462 319 N N -0.780 117.872 118.700 -0.081 0.000 2.961 319 N HA 0.412 5.149 4.740 -0.005 0.000 0.245 319 N C -2.124 173.197 175.510 -0.316 0.000 1.404 319 N CA -0.455 52.556 53.050 -0.065 0.000 0.880 319 N CB 1.125 39.553 38.487 -0.097 0.000 1.461 319 N HN -0.001 nan 8.380 nan 0.000 0.510 320 L N 1.605 122.651 121.223 -0.294 0.000 2.341 320 L HA 0.575 4.912 4.340 -0.005 0.000 0.278 320 L C -0.719 175.899 176.870 -0.419 0.000 1.005 320 L CA -0.691 53.958 54.840 -0.319 0.000 0.818 320 L CB 1.360 43.397 42.059 -0.036 0.000 1.259 320 L HN 0.422 nan 8.230 nan 0.000 0.418 321 F N 2.728 122.433 119.950 -0.409 0.000 2.347 321 F HA 0.471 4.997 4.527 -0.002 0.000 0.366 321 F C -0.081 175.522 175.800 -0.330 0.000 1.107 321 F CA -1.124 56.555 58.000 -0.535 0.000 1.058 321 F CB 1.790 40.113 39.000 -1.128 0.000 1.236 321 F HN 0.087 nan 8.300 nan 0.000 0.456 322 V N 2.986 122.862 119.914 -0.062 0.000 2.435 322 V HA 0.338 4.455 4.120 -0.005 0.000 0.290 322 V C -0.324 175.707 176.094 -0.106 0.000 1.030 322 V CA -0.763 61.460 62.300 -0.128 0.000 0.881 322 V CB 1.277 33.017 31.823 -0.138 0.000 0.983 322 V HN 0.760 nan 8.190 nan 0.000 0.445 323 H N 1.813 120.845 119.070 -0.062 0.000 2.710 323 H HA 0.881 5.434 4.556 -0.005 0.000 0.361 323 H C 0.238 175.488 175.328 -0.129 0.000 1.175 323 H CA -0.297 55.696 56.048 -0.093 0.000 1.206 323 H CB 1.396 31.116 29.762 -0.069 0.000 1.750 323 H HN 0.711 nan 8.280 nan 0.000 0.553 324 G N -0.515 108.296 108.800 0.018 0.000 2.525 324 G HA2 0.256 4.213 3.960 -0.005 0.000 0.287 324 G HA3 0.256 4.213 3.960 -0.005 0.000 0.287 324 G C -0.911 174.013 174.900 0.039 0.000 1.350 324 G CA -1.032 43.991 45.100 -0.127 0.000 1.039 324 G HN 0.612 nan 8.290 nan 0.000 0.513 325 Y N -1.438 118.904 120.300 0.069 0.000 2.314 325 Y HA 0.329 4.876 4.550 -0.005 0.000 0.334 325 Y C 0.794 176.712 175.900 0.030 0.000 1.266 325 Y CA -0.936 57.201 58.100 0.062 0.000 1.391 325 Y CB 1.111 39.593 38.460 0.037 0.000 1.306 325 Y HN 0.080 nan 8.280 nan 0.000 0.558 326 V N 1.710 121.743 119.914 0.197 0.000 2.546 326 V HA 0.274 4.391 4.120 -0.005 0.000 0.284 326 V C 0.176 176.339 176.094 0.116 0.000 1.050 326 V CA -0.587 61.772 62.300 0.098 0.000 0.981 326 V CB 1.115 32.970 31.823 0.053 0.000 0.990 326 V HN 0.908 nan 8.190 nan 0.000 0.474 327 T N 1.327 115.948 114.554 0.111 0.000 2.924 327 T HA 0.804 5.152 4.350 -0.005 0.000 0.291 327 T C -0.829 173.928 174.700 0.095 0.000 1.045 327 T CA -0.797 61.359 62.100 0.094 0.000 1.015 327 T CB 1.927 70.851 68.868 0.093 0.000 1.103 327 T HN 0.319 nan 8.240 nan 0.000 0.496 328 V N 2.581 122.539 119.914 0.074 0.000 2.531 328 V HA 0.428 4.545 4.120 -0.005 0.000 0.301 328 V C -0.192 175.938 176.094 0.060 0.000 1.034 328 V CA -1.005 61.333 62.300 0.063 0.000 0.865 328 V CB 1.089 32.941 31.823 0.050 0.000 0.995 328 V HN 1.052 nan 8.190 nan 0.000 0.424 329 N N 3.802 122.539 118.700 0.063 0.000 2.708 329 N HA -0.222 4.515 4.740 -0.005 0.000 0.249 329 N C 1.147 176.694 175.510 0.063 0.000 1.097 329 N CA 1.790 54.878 53.050 0.063 0.000 0.710 329 N CB -1.129 37.389 38.487 0.051 0.000 1.032 329 N HN 1.571 nan 8.380 nan 0.000 0.551 330 G N -2.840 106.003 108.800 0.072 0.000 2.217 330 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.246 330 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.246 330 G C 0.124 175.059 174.900 0.058 0.000 0.990 330 G CA 0.671 45.812 45.100 0.067 0.000 0.627 330 G HN 1.245 nan 8.290 nan 0.000 0.522 331 A N -0.368 122.484 122.820 0.053 0.000 2.430 331 A HA 0.817 5.134 4.320 -0.005 0.000 0.300 331 A C 0.252 177.858 177.584 0.037 0.000 1.124 331 A CA 0.300 52.361 52.037 0.040 0.000 0.766 331 A CB 1.100 20.119 19.000 0.031 0.000 1.328 331 A HN 0.723 nan 8.150 nan 0.000 0.424 332 K N 1.072 121.482 120.400 0.017 0.000 2.518 332 K HA 0.118 4.436 4.320 -0.005 0.000 0.276 332 K C 0.029 176.635 176.600 0.010 0.000 0.974 332 K CA 0.253 56.536 56.287 -0.006 0.000 0.986 332 K CB 0.060 32.530 32.500 -0.051 0.000 0.901 332 K HN 0.697 nan 8.250 nan 0.000 0.497 333 M N 2.259 121.874 119.600 0.025 0.000 2.248 333 M HA -0.085 4.392 4.480 -0.005 0.000 0.343 333 M C 0.205 176.540 176.300 0.058 0.000 1.243 333 M CA 0.823 56.169 55.300 0.077 0.000 1.025 333 M CB 0.635 33.331 32.600 0.161 0.000 1.759 333 M HN 0.514 nan 8.290 nan 0.000 0.452 334 S N 2.462 118.209 115.700 0.077 0.000 2.707 334 S HA 0.311 4.778 4.470 -0.005 0.000 0.303 334 S C 0.493 175.135 174.600 0.069 0.000 1.132 334 S CA -0.870 57.352 58.200 0.037 0.000 1.046 334 S CB 1.081 64.295 63.200 0.023 0.000 1.004 334 S HN 0.768 nan 8.310 nan 0.000 0.483 335 K N 2.118 122.535 120.400 0.029 0.000 2.057 335 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 335 K C 2.256 178.882 176.600 0.044 0.000 1.049 335 K CA 1.761 58.081 56.287 0.055 0.000 0.931 335 K CB -0.211 32.268 32.500 -0.034 0.000 0.714 335 K HN 0.773 nan 8.250 nan 0.000 0.440 336 S N 1.020 116.728 115.700 0.015 0.000 2.419 336 S HA -0.114 4.353 4.470 -0.005 0.000 0.233 336 S C 1.819 176.432 174.600 0.023 0.000 1.016 336 S CA 0.796 59.004 58.200 0.014 0.000 0.974 336 S CB -0.150 63.050 63.200 0.001 0.000 0.786 336 S HN 0.245 nan 8.310 nan 0.000 0.492 337 R N 0.682 121.200 120.500 0.030 0.000 2.300 337 R HA 0.284 4.621 4.340 -0.005 0.000 0.199 337 R C 1.359 177.683 176.300 0.040 0.000 0.920 337 R CA 0.383 56.502 56.100 0.032 0.000 1.046 337 R CB -0.135 30.183 30.300 0.031 0.000 0.984 337 R HN 0.570 nan 8.270 nan 0.000 0.493 338 G N 1.421 110.254 108.800 0.056 0.000 2.176 338 G HA2 -0.295 3.663 3.960 -0.005 0.000 0.252 338 G HA3 -0.295 3.663 3.960 -0.005 0.000 0.252 338 G C 0.657 175.595 174.900 0.064 0.000 1.024 338 G CA 0.806 45.942 45.100 0.061 0.000 0.755 338 G HN 0.453 nan 8.290 nan 0.000 0.507 339 T N -2.963 111.641 114.554 0.083 0.000 3.054 339 T HA 0.451 4.799 4.350 -0.005 0.000 0.255 339 T C 0.667 175.434 174.700 0.111 0.000 1.035 339 T CA 0.104 62.250 62.100 0.077 0.000 0.941 339 T CB 0.211 69.117 68.868 0.063 0.000 1.026 339 T HN 0.828 nan 8.240 nan 0.000 0.533 340 F N 2.871 122.821 119.950 -0.000 0.000 2.423 340 F HA 0.606 5.129 4.527 -0.005 0.000 0.356 340 F C -0.699 175.123 175.800 0.037 0.000 1.170 340 F CA -2.288 55.705 58.000 -0.013 0.000 1.163 340 F CB -0.128 38.849 39.000 -0.038 0.000 1.318 340 F HN 0.061 nan 8.300 nan 0.000 0.569 341 I N 6.664 126.991 120.570 -0.405 0.000 2.362 341 I HA 0.264 4.431 4.170 -0.005 0.000 0.289 341 I C -0.208 175.746 176.117 -0.271 0.000 0.994 341 I CA -0.824 60.349 61.300 -0.212 0.000 1.158 341 I CB 1.459 39.470 38.000 0.019 0.000 1.315 341 I HN 0.415 nan 8.210 nan 0.000 0.451 342 K N 3.878 124.175 120.400 -0.172 0.000 2.237 342 K HA 0.372 4.689 4.320 -0.005 0.000 0.270 342 K C 1.022 177.678 176.600 0.094 0.000 1.015 342 K CA -0.187 56.061 56.287 -0.064 0.000 0.949 342 K CB 1.273 33.770 32.500 -0.007 0.000 0.976 342 K HN 0.745 nan 8.250 nan 0.000 0.472 343 A N 1.809 124.678 122.820 0.082 0.000 1.908 343 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 343 A C 2.165 179.958 177.584 0.349 0.000 1.181 343 A CA 2.306 54.484 52.037 0.235 0.000 0.627 343 A CB -0.799 18.241 19.000 0.066 0.000 0.818 343 A HN 0.844 nan 8.150 nan 0.000 0.445 344 S N -0.930 114.874 115.700 0.173 0.000 2.368 344 S HA -0.160 4.307 4.470 -0.005 0.000 0.225 344 S C 1.852 176.544 174.600 0.153 0.000 1.030 344 S CA 1.956 60.235 58.200 0.132 0.000 0.999 344 S CB -1.246 61.990 63.200 0.060 0.000 0.844 344 S HN 0.501 nan 8.310 nan 0.000 0.459 345 T N 1.271 115.928 114.554 0.171 0.000 2.777 345 T HA -0.090 4.257 4.350 -0.005 0.000 0.266 345 T C 1.338 176.212 174.700 0.289 0.000 1.040 345 T CA 1.144 63.358 62.100 0.190 0.000 1.141 345 T CB -0.591 68.367 68.868 0.151 0.000 0.868 345 T HN 0.625 nan 8.240 nan 0.000 0.444 346 W N 2.043 123.447 121.300 0.172 0.000 2.304 346 W HA -0.158 4.500 4.660 -0.004 0.000 0.315 346 W C 1.521 178.160 176.519 0.200 0.000 1.233 346 W CA 1.155 58.639 57.345 0.232 0.000 1.261 346 W CB -0.657 28.990 29.460 0.311 0.000 1.150 346 W HN 0.262 nan 8.180 nan 0.000 0.494 347 L N 1.161 122.546 121.223 0.270 0.000 2.362 347 L HA -0.213 4.124 4.340 -0.005 0.000 0.219 347 L C 1.972 178.785 176.870 -0.095 0.000 1.134 347 L CA 0.766 55.632 54.840 0.044 0.000 0.807 347 L CB -0.932 41.111 42.059 -0.026 0.000 0.927 347 L HN -0.048 nan 8.230 nan 0.000 0.447 348 N N -0.913 117.718 118.700 -0.114 0.000 2.396 348 N HA -0.118 4.619 4.740 -0.005 0.000 0.180 348 N C 1.577 176.747 175.510 -0.566 0.000 1.028 348 N CA 1.024 53.889 53.050 -0.309 0.000 0.893 348 N CB -0.028 38.248 38.487 -0.352 0.000 0.967 348 N HN 0.516 nan 8.380 nan 0.000 0.440 349 H N -2.012 116.799 119.070 -0.432 0.000 2.594 349 H HA 0.244 4.797 4.556 -0.005 0.000 0.274 349 H C 0.023 174.724 175.328 -1.044 0.000 0.982 349 H CA 0.278 55.863 56.048 -0.771 0.000 1.228 349 H CB 0.737 29.918 29.762 -0.968 0.000 1.447 349 H HN 0.030 nan 8.280 nan 0.000 0.485 350 F N 1.386 121.110 119.950 -0.377 0.000 2.640 350 F HA 0.193 4.717 4.527 -0.005 0.000 0.324 350 F C -0.026 175.704 175.800 -0.117 0.000 1.077 350 F CA -1.407 56.410 58.000 -0.304 0.000 0.965 350 F CB 1.474 40.143 39.000 -0.552 0.000 1.351 350 F HN -0.031 nan 8.300 nan 0.000 0.487 351 D N 0.707 121.274 120.400 0.278 0.000 2.411 351 D HA 0.357 4.994 4.640 -0.005 0.000 0.251 351 D C 0.692 177.226 176.300 0.390 0.000 1.201 351 D CA -0.336 53.791 54.000 0.212 0.000 0.996 351 D CB 0.926 41.799 40.800 0.121 0.000 1.101 351 D HN 0.555 nan 8.370 nan 0.000 0.504 352 A N 0.316 123.241 122.820 0.174 0.000 1.897 352 A HA -0.157 4.161 4.320 -0.005 0.000 0.215 352 A C 1.677 179.491 177.584 0.384 0.000 1.181 352 A CA 1.369 53.511 52.037 0.174 0.000 0.620 352 A CB -0.649 18.322 19.000 -0.049 0.000 0.821 352 A HN 0.580 nan 8.150 nan 0.000 0.443 353 D N 0.352 120.957 120.400 0.342 0.000 2.149 353 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 353 D C 2.485 179.042 176.300 0.429 0.000 0.990 353 D CA 1.776 55.991 54.000 0.359 0.000 0.839 353 D CB -0.270 40.753 40.800 0.372 0.000 0.948 353 D HN 0.588 nan 8.370 nan 0.000 0.460 354 S N 0.251 116.276 115.700 0.542 0.000 2.356 354 S HA -0.165 4.302 4.470 -0.005 0.000 0.223 354 S C 2.029 177.018 174.600 0.648 0.000 1.032 354 S CA 0.700 59.256 58.200 0.592 0.000 1.005 354 S CB -0.621 62.979 63.200 0.666 0.000 0.867 354 S HN 0.208 nan 8.310 nan 0.000 0.449 355 L N 1.801 123.341 121.223 0.530 0.000 2.072 355 L HA 0.152 4.489 4.340 -0.005 0.000 0.205 355 L C 2.671 179.551 176.870 0.016 0.000 1.079 355 L CA 1.440 56.292 54.840 0.019 0.000 0.752 355 L CB -0.623 41.102 42.059 -0.557 0.000 0.906 355 L HN 0.198 nan 8.230 nan 0.000 0.436 356 R N -1.808 118.817 120.500 0.208 0.000 2.083 356 R HA -0.251 4.086 4.340 -0.005 0.000 0.237 356 R C 2.270 178.713 176.300 0.239 0.000 1.137 356 R CA 2.057 58.291 56.100 0.223 0.000 0.951 356 R CB -0.864 29.581 30.300 0.242 0.000 0.851 356 R HN 0.416 nan 8.270 nan 0.000 0.434 357 Y N 0.246 120.657 120.300 0.185 0.000 2.145 357 Y HA -0.311 4.236 4.550 -0.005 0.000 0.286 357 Y C 2.175 178.195 175.900 0.199 0.000 1.145 357 Y CA 1.494 59.691 58.100 0.162 0.000 1.148 357 Y CB -0.615 37.916 38.460 0.118 0.000 0.981 357 Y HN 0.057 nan 8.280 nan 0.000 0.507 358 Y N -0.518 119.824 120.300 0.071 0.000 2.145 358 Y HA -0.344 4.203 4.550 -0.005 0.000 0.286 358 Y C 2.313 178.243 175.900 0.050 0.000 1.145 358 Y CA 2.183 60.301 58.100 0.030 0.000 1.148 358 Y CB -0.928 37.675 38.460 0.239 0.000 0.981 358 Y HN 0.272 nan 8.280 nan 0.000 0.507 359 Y N -0.870 119.525 120.300 0.158 0.000 2.145 359 Y HA -0.314 4.233 4.550 -0.004 0.000 0.286 359 Y C 2.563 178.466 175.900 0.005 0.000 1.145 359 Y CA 1.115 59.255 58.100 0.067 0.000 1.148 359 Y CB -0.489 38.009 38.460 0.064 0.000 0.981 359 Y HN 0.080 nan 8.280 nan 0.000 0.507 360 T N 0.014 114.678 114.554 0.184 0.000 2.720 360 T HA -0.240 4.107 4.350 -0.005 0.000 0.268 360 T C 2.014 176.745 174.700 0.051 0.000 1.037 360 T CA 1.159 63.370 62.100 0.184 0.000 1.144 360 T CB -0.481 68.446 68.868 0.099 0.000 0.864 360 T HN 0.462 nan 8.240 nan 0.000 0.444 361 A N 1.200 123.879 122.820 -0.235 0.000 2.070 361 A HA -0.076 4.241 4.320 -0.005 0.000 0.220 361 A C 2.230 179.702 177.584 -0.188 0.000 1.159 361 A CA 1.151 53.003 52.037 -0.308 0.000 0.656 361 A CB -0.155 18.489 19.000 -0.594 0.000 0.800 361 A HN 0.242 nan 8.150 nan 0.000 0.453 362 K N -0.962 119.349 120.400 -0.148 0.000 2.334 362 K HA 0.302 4.619 4.320 -0.005 0.000 0.195 362 K C 0.322 176.901 176.600 -0.035 0.000 1.045 362 K CA -0.063 56.165 56.287 -0.099 0.000 1.004 362 K CB -0.074 32.373 32.500 -0.088 0.000 0.837 362 K HN 0.421 nan 8.250 nan 0.000 0.510 363 L N 1.812 123.045 121.223 0.016 0.000 2.452 363 L HA 0.028 4.365 4.340 -0.005 0.000 0.267 363 L C 0.828 177.664 176.870 -0.056 0.000 1.188 363 L CA -0.021 54.807 54.840 -0.019 0.000 0.821 363 L CB 0.912 42.979 42.059 0.013 0.000 1.102 363 L HN 0.126 nan 8.230 nan 0.000 0.470 364 S N -1.161 114.456 115.700 -0.138 0.000 2.819 364 S HA 0.269 4.736 4.470 -0.005 0.000 0.299 364 S C 0.334 174.799 174.600 -0.225 0.000 1.192 364 S CA -0.023 58.084 58.200 -0.154 0.000 0.847 364 S CB 1.290 64.426 63.200 -0.106 0.000 1.224 364 S HN 0.556 nan 8.310 nan 0.000 0.537 365 S N -0.489 115.091 115.700 -0.200 0.000 2.603 365 S HA 0.266 4.733 4.470 -0.005 0.000 0.220 365 S C 0.613 175.111 174.600 -0.171 0.000 0.967 365 S CA -0.490 57.576 58.200 -0.223 0.000 0.920 365 S CB -0.497 62.584 63.200 -0.198 0.000 0.773 365 S HN 0.622 nan 8.310 nan 0.000 0.529 366 R N 0.280 120.697 120.500 -0.139 0.000 2.608 366 R HA 0.577 4.914 4.340 -0.005 0.000 0.255 366 R C -0.481 175.753 176.300 -0.110 0.000 1.086 366 R CA -0.763 55.268 56.100 -0.115 0.000 1.125 366 R CB 0.672 30.915 30.300 -0.096 0.000 1.193 366 R HN 0.260 nan 8.270 nan 0.000 0.553 367 I N 1.854 122.359 120.570 -0.108 0.000 2.291 367 I HA 0.203 4.370 4.170 -0.005 0.000 0.290 367 I C -0.690 175.363 176.117 -0.106 0.000 1.050 367 I CA 0.041 61.272 61.300 -0.115 0.000 1.245 367 I CB 0.623 38.540 38.000 -0.138 0.000 1.405 367 I HN 0.290 nan 8.210 nan 0.000 0.478 368 D N 4.490 124.836 120.400 -0.090 0.000 2.753 368 D HA 0.236 4.873 4.640 -0.005 0.000 0.224 368 D C -1.006 175.262 176.300 -0.053 0.000 1.213 368 D CA -0.555 53.402 54.000 -0.072 0.000 0.833 368 D CB 2.256 43.024 40.800 -0.054 0.000 1.607 368 D HN 0.269 nan 8.370 nan 0.000 0.463 369 D N 0.616 120.997 120.400 -0.031 0.000 2.423 369 D HA 0.155 4.792 4.640 -0.005 0.000 0.238 369 D C 0.193 176.508 176.300 0.025 0.000 1.142 369 D CA 0.189 54.199 54.000 0.017 0.000 0.884 369 D CB 0.915 41.760 40.800 0.075 0.000 1.199 369 D HN 0.180 nan 8.370 nan 0.000 0.438 370 I N 1.821 122.411 120.570 0.033 0.000 2.362 370 I HA 0.138 4.305 4.170 -0.005 0.000 0.289 370 I C -0.013 176.169 176.117 0.108 0.000 0.994 370 I CA -0.648 60.673 61.300 0.036 0.000 1.158 370 I CB 1.244 39.211 38.000 -0.054 0.000 1.315 370 I HN 0.202 nan 8.210 nan 0.000 0.451 371 D N 5.922 126.414 120.400 0.153 0.000 2.274 371 D HA 0.297 4.934 4.640 -0.005 0.000 0.239 371 D C -0.656 175.836 176.300 0.320 0.000 1.104 371 D CA -0.394 53.721 54.000 0.191 0.000 0.840 371 D CB 1.218 42.109 40.800 0.151 0.000 1.100 371 D HN 0.266 nan 8.370 nan 0.000 0.477 372 L N 5.383 126.758 121.223 0.254 0.000 2.328 372 L HA 0.323 4.660 4.340 -0.005 0.000 0.280 372 L C -0.543 176.358 176.870 0.052 0.000 1.111 372 L CA -0.300 54.625 54.840 0.142 0.000 0.909 372 L CB -0.124 41.938 42.059 0.005 0.000 1.277 372 L HN 0.365 nan 8.230 nan 0.000 0.433 373 N N 4.473 123.243 118.700 0.117 0.000 2.408 373 N HA 0.089 4.826 4.740 -0.005 0.000 0.257 373 N C 0.912 176.444 175.510 0.035 0.000 1.064 373 N CA -0.145 52.964 53.050 0.099 0.000 0.952 373 N CB 0.997 39.584 38.487 0.166 0.000 1.093 373 N HN 0.729 nan 8.380 nan 0.000 0.490 374 L N 2.769 124.009 121.223 0.028 0.000 2.093 374 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 374 L C 2.235 179.181 176.870 0.128 0.000 1.085 374 L CA 0.909 55.777 54.840 0.046 0.000 0.755 374 L CB -0.158 41.924 42.059 0.038 0.000 0.904 374 L HN 0.564 nan 8.230 nan 0.000 0.435 375 E N 0.080 120.344 120.200 0.107 0.000 2.077 375 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 375 E C 1.682 178.357 176.600 0.125 0.000 0.989 375 E CA 1.700 58.164 56.400 0.107 0.000 0.800 375 E CB -0.166 29.587 29.700 0.087 0.000 0.746 375 E HN 0.475 nan 8.360 nan 0.000 0.452 376 D N -0.143 120.350 120.400 0.156 0.000 2.178 376 D HA -0.155 4.482 4.640 -0.005 0.000 0.202 376 D C 1.791 178.259 176.300 0.280 0.000 0.974 376 D CA 0.491 54.623 54.000 0.219 0.000 0.841 376 D CB -0.171 40.803 40.800 0.290 0.000 0.953 376 D HN 0.072 nan 8.370 nan 0.000 0.478 377 F N 0.394 120.331 119.950 -0.021 0.000 2.095 377 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 377 F C 1.999 177.797 175.800 -0.003 0.000 1.104 377 F CA 1.225 59.116 58.000 -0.181 0.000 1.232 377 F CB -0.566 38.141 39.000 -0.489 0.000 0.987 377 F HN -0.109 nan 8.300 nan 0.000 0.475 378 V N 0.749 120.593 119.914 -0.117 0.000 2.295 378 V HA -0.308 3.809 4.120 -0.005 0.000 0.246 378 V C 2.547 178.582 176.094 -0.098 0.000 1.049 378 V CA 2.098 64.292 62.300 -0.177 0.000 1.024 378 V CB -0.819 31.009 31.823 0.009 0.000 0.648 378 V HN 0.374 nan 8.190 nan 0.000 0.447 379 Q N -0.290 119.513 119.800 0.005 0.000 2.050 379 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 379 Q C 2.373 178.397 176.000 0.040 0.000 0.980 379 Q CA 1.805 57.629 55.803 0.034 0.000 0.840 379 Q CB -0.435 28.344 28.738 0.068 0.000 0.898 379 Q HN 0.577 nan 8.270 nan 0.000 0.424 380 R N 0.032 120.587 120.500 0.090 0.000 2.073 380 R HA -0.053 4.284 4.340 -0.005 0.000 0.229 380 R C 2.306 178.665 176.300 0.099 0.000 1.120 380 R CA 0.836 57.025 56.100 0.149 0.000 0.967 380 R CB 0.057 30.530 30.300 0.288 0.000 0.862 380 R HN 0.053 nan 8.270 nan 0.000 0.436 381 V N 1.916 121.822 119.914 -0.014 0.000 2.295 381 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 381 V C 1.823 177.852 176.094 -0.109 0.000 1.049 381 V CA 1.910 64.144 62.300 -0.110 0.000 1.024 381 V CB -0.575 31.069 31.823 -0.298 0.000 0.648 381 V HN 0.411 nan 8.190 nan 0.000 0.447 382 N N 0.489 119.145 118.700 -0.072 0.000 2.120 382 N HA -0.104 4.633 4.740 -0.005 0.000 0.188 382 N C 1.858 177.352 175.510 -0.025 0.000 1.024 382 N CA 1.712 54.745 53.050 -0.028 0.000 0.852 382 N CB -0.544 37.937 38.487 -0.011 0.000 1.003 382 N HN 0.492 nan 8.380 nan 0.000 0.424 383 A N 0.894 123.707 122.820 -0.012 0.000 1.873 383 A HA -0.104 4.213 4.320 -0.005 0.000 0.215 383 A C 1.716 179.290 177.584 -0.016 0.000 1.186 383 A CA 1.601 53.639 52.037 0.002 0.000 0.616 383 A CB -0.265 18.752 19.000 0.028 0.000 0.823 383 A HN 0.122 nan 8.150 nan 0.000 0.442 384 D N -0.618 119.757 120.400 -0.043 0.000 2.197 384 D HA 0.021 4.658 4.640 -0.005 0.000 0.212 384 D C 1.896 178.065 176.300 -0.218 0.000 0.963 384 D CA 0.648 54.595 54.000 -0.088 0.000 0.864 384 D CB -0.132 40.643 40.800 -0.043 0.000 1.009 384 D HN 0.279 nan 8.370 nan 0.000 0.479 385 I N 0.683 121.042 120.570 -0.351 0.000 2.270 385 I HA -0.101 4.066 4.170 -0.005 0.000 0.239 385 I C 2.481 178.451 176.117 -0.245 0.000 1.080 385 I CA 0.636 61.667 61.300 -0.448 0.000 1.383 385 I CB -1.068 36.472 38.000 -0.767 0.000 1.097 385 I HN -0.120 nan 8.210 nan 0.000 0.420 386 V N 1.371 121.197 119.914 -0.146 0.000 2.270 386 V HA -0.181 3.936 4.120 -0.005 0.000 0.245 386 V C 1.994 178.084 176.094 -0.008 0.000 1.043 386 V CA 1.679 63.968 62.300 -0.018 0.000 1.014 386 V CB -0.636 31.214 31.823 0.046 0.000 0.645 386 V HN 0.444 nan 8.190 nan 0.000 0.447 387 N N -0.791 117.900 118.700 -0.015 0.000 2.373 387 N HA 0.044 4.781 4.740 -0.005 0.000 0.181 387 N C 1.581 177.104 175.510 0.022 0.000 1.082 387 N CA 0.455 53.508 53.050 0.006 0.000 0.885 387 N CB 0.494 38.984 38.487 0.005 0.000 0.977 387 N HN 0.531 nan 8.380 nan 0.000 0.462 388 K N -0.100 120.309 120.400 0.016 0.000 2.266 388 K HA 0.166 4.484 4.320 -0.005 0.000 0.209 388 K C 1.867 178.517 176.600 0.083 0.000 1.065 388 K CA 0.282 56.599 56.287 0.050 0.000 0.946 388 K CB 0.268 32.793 32.500 0.040 0.000 1.069 388 K HN -0.164 nan 8.250 nan 0.000 0.472 389 V N 1.287 121.234 119.914 0.056 0.000 2.300 389 V HA -0.139 3.979 4.120 -0.005 0.000 0.241 389 V C 2.204 178.441 176.094 0.240 0.000 1.034 389 V CA 1.239 63.618 62.300 0.133 0.000 1.021 389 V CB -0.059 31.790 31.823 0.042 0.000 0.662 389 V HN 0.023 nan 8.190 nan 0.000 0.458 390 V N 0.990 120.985 119.914 0.135 0.000 2.626 390 V HA -0.253 3.864 4.120 -0.005 0.000 0.252 390 V C 2.286 178.382 176.094 0.002 0.000 1.067 390 V CA 2.084 64.449 62.300 0.108 0.000 1.081 390 V CB -1.088 30.765 31.823 0.051 0.000 0.686 390 V HN 0.666 nan 8.190 nan 0.000 0.468 391 N N 0.364 119.087 118.700 0.038 0.000 2.137 391 N HA -0.203 4.534 4.740 -0.005 0.000 0.190 391 N C 1.824 177.356 175.510 0.037 0.000 1.017 391 N CA 1.428 54.497 53.050 0.032 0.000 0.859 391 N CB -0.072 38.445 38.487 0.049 0.000 1.002 391 N HN 0.454 nan 8.380 nan 0.000 0.428 392 L N 0.384 121.656 121.223 0.082 0.000 2.131 392 L HA -0.111 4.226 4.340 -0.005 0.000 0.210 392 L C 2.557 179.408 176.870 -0.032 0.000 1.092 392 L CA 1.101 56.006 54.840 0.108 0.000 0.759 392 L CB -0.325 41.880 42.059 0.244 0.000 0.903 392 L HN 0.207 nan 8.230 nan 0.000 0.435 393 A N -0.052 122.562 122.820 -0.344 0.000 1.878 393 A HA -0.139 4.178 4.320 -0.005 0.000 0.213 393 A C 2.508 179.990 177.584 -0.170 0.000 1.192 393 A CA 1.362 53.074 52.037 -0.542 0.000 0.619 393 A CB -0.652 17.490 19.000 -1.429 0.000 0.837 393 A HN 0.439 nan 8.150 nan 0.000 0.446 394 S N 0.879 116.521 115.700 -0.096 0.000 2.423 394 S HA -0.203 4.264 4.470 -0.005 0.000 0.231 394 S C 1.910 176.488 174.600 -0.037 0.000 1.014 394 S CA 1.210 59.418 58.200 0.014 0.000 0.965 394 S CB -0.496 62.722 63.200 0.029 0.000 0.785 394 S HN 0.755 nan 8.310 nan 0.000 0.495 395 R N 0.772 121.273 120.500 0.001 0.000 2.246 395 R HA 0.241 4.578 4.340 -0.005 0.000 0.199 395 R C 1.113 177.465 176.300 0.085 0.000 0.984 395 R CA 0.812 56.933 56.100 0.036 0.000 1.015 395 R CB -0.328 30.029 30.300 0.095 0.000 0.930 395 R HN 0.316 nan 8.270 nan 0.000 0.475 396 N N 0.682 119.441 118.700 0.097 0.000 2.397 396 N HA 0.125 4.862 4.740 -0.005 0.000 0.190 396 N C 1.438 177.051 175.510 0.172 0.000 1.099 396 N CA 0.839 54.007 53.050 0.198 0.000 0.876 396 N CB 0.640 39.250 38.487 0.204 0.000 1.143 396 N HN 0.255 nan 8.380 nan 0.000 0.468 397 A N 0.924 123.787 122.820 0.071 0.000 1.930 397 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 397 A C 2.241 179.810 177.584 -0.025 0.000 1.175 397 A CA 1.800 53.885 52.037 0.081 0.000 0.627 397 A CB -1.036 17.927 19.000 -0.062 0.000 0.815 397 A HN 0.287 nan 8.150 nan 0.000 0.443 398 G N -0.825 107.865 108.800 -0.183 0.000 2.446 398 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.217 398 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.217 398 G C 1.437 176.271 174.900 -0.110 0.000 1.168 398 G CA 1.118 46.072 45.100 -0.243 0.000 0.771 398 G HN 0.493 nan 8.290 nan 0.000 0.551 399 F N 0.513 120.504 119.950 0.068 0.000 2.134 399 F HA -0.054 4.470 4.527 -0.005 0.000 0.299 399 F C 2.684 178.627 175.800 0.238 0.000 1.097 399 F CA 0.262 58.341 58.000 0.132 0.000 1.264 399 F CB -0.080 39.036 39.000 0.193 0.000 1.001 399 F HN 0.021 nan 8.300 nan 0.000 0.479 400 I N 0.391 121.226 120.570 0.440 0.000 2.179 400 I HA -0.299 3.868 4.170 -0.005 0.000 0.242 400 I C 2.007 178.298 176.117 0.290 0.000 1.088 400 I CA 1.450 63.003 61.300 0.422 0.000 1.357 400 I CB -1.324 36.852 38.000 0.293 0.000 1.051 400 I HN 0.195 nan 8.210 nan 0.000 0.409 401 N N 1.213 120.014 118.700 0.169 0.000 2.084 401 N HA -0.161 4.576 4.740 -0.005 0.000 0.190 401 N C 1.796 177.333 175.510 0.045 0.000 1.030 401 N CA 1.282 54.384 53.050 0.087 0.000 0.849 401 N CB -0.191 38.304 38.487 0.014 0.000 1.012 401 N HN 0.448 nan 8.380 nan 0.000 0.423 402 K N 0.285 120.700 120.400 0.026 0.000 2.186 402 K HA 0.134 4.451 4.320 -0.005 0.000 0.202 402 K C 1.692 178.245 176.600 -0.079 0.000 1.052 402 K CA 0.607 56.881 56.287 -0.022 0.000 0.965 402 K CB 0.254 32.738 32.500 -0.027 0.000 0.746 402 K HN 0.102 nan 8.250 nan 0.000 0.457 403 R N -0.912 119.496 120.500 -0.153 0.000 2.307 403 R HA 0.161 4.498 4.340 -0.005 0.000 0.200 403 R C 0.444 176.256 176.300 -0.813 0.000 0.893 403 R CA 0.227 56.013 56.100 -0.523 0.000 1.042 403 R CB 0.548 30.412 30.300 -0.726 0.000 1.059 403 R HN 0.063 nan 8.270 nan 0.000 0.530 404 F N 0.392 120.375 119.950 0.055 0.000 2.775 404 F HA 0.256 4.780 4.527 -0.005 0.000 0.313 404 F C -0.224 175.595 175.800 0.033 0.000 1.121 404 F CA -0.600 57.425 58.000 0.041 0.000 1.206 404 F CB 0.746 39.775 39.000 0.048 0.000 1.052 404 F HN -0.137 nan 8.300 nan 0.000 0.524 405 D N 0.517 120.982 120.400 0.108 0.000 3.012 405 D HA -0.207 4.430 4.640 -0.005 0.000 0.222 405 D C 1.601 177.954 176.300 0.088 0.000 1.167 405 D CA 1.470 55.514 54.000 0.073 0.000 0.854 405 D CB -1.325 39.510 40.800 0.058 0.000 1.107 405 D HN 0.684 nan 8.370 nan 0.000 0.421 406 G N -1.646 107.232 108.800 0.130 0.000 2.159 406 G HA2 -0.300 3.658 3.960 -0.005 0.000 0.256 406 G HA3 -0.300 3.658 3.960 -0.005 0.000 0.256 406 G C 0.289 175.252 174.900 0.106 0.000 0.977 406 G CA 0.298 45.470 45.100 0.121 0.000 0.652 406 G HN 0.589 nan 8.290 nan 0.000 0.531 407 V N 2.127 122.114 119.914 0.122 0.000 2.394 407 V HA 0.565 4.682 4.120 -0.005 0.000 0.282 407 V C 1.065 177.195 176.094 0.061 0.000 1.031 407 V CA -0.792 61.553 62.300 0.075 0.000 0.881 407 V CB 1.534 33.396 31.823 0.065 0.000 0.982 407 V HN 0.333 nan 8.190 nan 0.000 0.451 408 L N 3.720 124.970 121.223 0.045 0.000 2.436 408 L HA 0.514 4.851 4.340 -0.005 0.000 0.265 408 L C 1.108 177.952 176.870 -0.044 0.000 1.168 408 L CA -0.193 54.649 54.840 0.003 0.000 0.815 408 L CB 0.525 42.599 42.059 0.025 0.000 1.109 408 L HN 0.777 nan 8.230 nan 0.000 0.462 409 A N 1.708 124.469 122.820 -0.099 0.000 2.536 409 A HA 0.055 4.373 4.320 -0.005 0.000 0.234 409 A C 1.180 178.717 177.584 -0.080 0.000 1.076 409 A CA 0.075 52.044 52.037 -0.113 0.000 0.769 409 A CB 0.143 19.061 19.000 -0.136 0.000 1.020 409 A HN 0.820 nan 8.150 nan 0.000 0.508 410 S N 0.268 115.926 115.700 -0.071 0.000 2.527 410 S HA 0.090 4.557 4.470 -0.005 0.000 0.222 410 S C 0.216 174.773 174.600 -0.072 0.000 0.985 410 S CA 1.043 59.209 58.200 -0.057 0.000 0.921 410 S CB -0.152 63.023 63.200 -0.042 0.000 0.772 410 S HN 0.737 nan 8.310 nan 0.000 0.529 411 E N -0.405 119.743 120.200 -0.086 0.000 2.408 411 E HA 0.469 4.816 4.350 -0.005 0.000 0.275 411 E C -1.239 175.287 176.600 -0.124 0.000 0.935 411 E CA -0.575 55.765 56.400 -0.099 0.000 0.775 411 E CB 1.178 30.833 29.700 -0.075 0.000 1.277 411 E HN 0.010 nan 8.360 nan 0.000 0.455 412 L N 1.898 123.028 121.223 -0.155 0.000 2.455 412 L HA 0.172 4.509 4.340 -0.005 0.000 0.272 412 L C 1.229 178.030 176.870 -0.114 0.000 1.174 412 L CA 0.032 54.764 54.840 -0.180 0.000 0.869 412 L CB 0.628 42.544 42.059 -0.239 0.000 1.130 412 L HN 0.837 nan 8.230 nan 0.000 0.474 413 A N 2.401 125.164 122.820 -0.096 0.000 1.930 413 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 413 A C 0.900 178.468 177.584 -0.026 0.000 1.175 413 A CA 1.298 53.313 52.037 -0.036 0.000 0.627 413 A CB -0.093 18.924 19.000 0.029 0.000 0.815 413 A HN 0.765 nan 8.150 nan 0.000 0.443 414 D N -2.119 118.232 120.400 -0.081 0.000 2.405 414 D HA 0.317 4.955 4.640 -0.005 0.000 0.264 414 D C -2.334 173.931 176.300 -0.058 0.000 1.240 414 D CA -1.694 52.267 54.000 -0.064 0.000 0.893 414 D CB 1.092 41.823 40.800 -0.114 0.000 1.198 414 D HN -0.025 nan 8.370 nan 0.000 0.514 415 P HA -0.113 nan 4.420 nan 0.000 0.218 415 P C 1.440 178.775 177.300 0.058 0.000 1.149 415 P CA 0.987 64.094 63.100 0.012 0.000 0.817 415 P CB 0.537 32.235 31.700 -0.004 0.000 0.785 416 Q N -1.047 118.775 119.800 0.037 0.000 2.084 416 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 416 Q C 2.062 178.099 176.000 0.063 0.000 0.978 416 Q CA 1.062 56.893 55.803 0.048 0.000 0.844 416 Q CB -0.744 28.017 28.738 0.039 0.000 0.898 416 Q HN 0.155 nan 8.270 nan 0.000 0.426 417 L N -0.346 120.902 121.223 0.042 0.000 2.046 417 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 417 L C 2.090 179.004 176.870 0.074 0.000 1.077 417 L CA 1.723 56.595 54.840 0.053 0.000 0.747 417 L CB -0.701 41.320 42.059 -0.063 0.000 0.896 417 L HN 0.204 nan 8.230 nan 0.000 0.432 418 Y N 0.530 120.762 120.300 -0.114 0.000 2.165 418 Y HA -0.316 4.231 4.550 -0.005 0.000 0.286 418 Y C 2.715 178.634 175.900 0.030 0.000 1.155 418 Y CA 2.395 60.424 58.100 -0.119 0.000 1.164 418 Y CB -0.172 38.198 38.460 -0.150 0.000 0.978 418 Y HN 0.260 nan 8.280 nan 0.000 0.513 419 K N -0.931 119.520 120.400 0.084 0.000 2.097 419 K HA -0.160 4.157 4.320 -0.005 0.000 0.206 419 K C 1.927 178.541 176.600 0.024 0.000 1.049 419 K CA 1.843 58.152 56.287 0.035 0.000 0.933 419 K CB -0.253 32.283 32.500 0.061 0.000 0.717 419 K HN 0.271 nan 8.250 nan 0.000 0.442 420 T N 0.551 115.152 114.554 0.079 0.000 2.720 420 T HA -0.150 4.197 4.350 -0.005 0.000 0.268 420 T C 1.445 176.174 174.700 0.048 0.000 1.037 420 T CA 1.659 63.802 62.100 0.073 0.000 1.144 420 T CB -0.334 68.605 68.868 0.118 0.000 0.864 420 T HN 0.209 nan 8.240 nan 0.000 0.444 421 F N 1.519 121.372 119.950 -0.161 0.000 2.113 421 F HA -0.122 4.403 4.527 -0.005 0.000 0.297 421 F C 3.020 178.728 175.800 -0.155 0.000 1.103 421 F CA 1.305 59.203 58.000 -0.170 0.000 1.248 421 F CB -0.600 38.223 39.000 -0.295 0.000 0.999 421 F HN 0.224 nan 8.300 nan 0.000 0.475 422 T N -3.403 111.086 114.554 -0.107 0.000 2.951 422 T HA -0.122 4.225 4.350 -0.005 0.000 0.268 422 T C 1.409 176.097 174.700 -0.020 0.000 1.073 422 T CA 1.225 63.261 62.100 -0.107 0.000 1.134 422 T CB -0.426 68.323 68.868 -0.199 0.000 0.884 422 T HN 0.036 nan 8.240 nan 0.000 0.479 423 D N 2.020 122.406 120.400 -0.024 0.000 2.263 423 D HA 0.101 4.738 4.640 -0.005 0.000 0.208 423 D C 2.167 178.444 176.300 -0.038 0.000 0.971 423 D CA 1.079 55.068 54.000 -0.018 0.000 0.867 423 D CB -0.441 40.348 40.800 -0.018 0.000 0.929 423 D HN 0.613 nan 8.370 nan 0.000 0.492 424 A N 0.371 123.150 122.820 -0.069 0.000 2.206 424 A HA 0.186 4.503 4.320 -0.005 0.000 0.211 424 A C 2.204 179.654 177.584 -0.223 0.000 1.158 424 A CA 1.155 53.094 52.037 -0.162 0.000 0.761 424 A CB -0.254 18.603 19.000 -0.238 0.000 0.801 424 A HN 0.180 nan 8.150 nan 0.000 0.473 425 A N 0.289 123.051 122.820 -0.096 0.000 1.908 425 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 425 A C 1.971 179.650 177.584 0.160 0.000 1.181 425 A CA 1.847 53.864 52.037 -0.034 0.000 0.627 425 A CB -0.462 18.591 19.000 0.088 0.000 0.818 425 A HN 0.671 nan 8.150 nan 0.000 0.445 426 E N -0.570 119.692 120.200 0.104 0.000 2.051 426 E HA -0.144 4.203 4.350 -0.005 0.000 0.192 426 E C 1.914 178.531 176.600 0.028 0.000 0.991 426 E CA 1.447 57.914 56.400 0.112 0.000 0.799 426 E CB -0.222 29.517 29.700 0.065 0.000 0.748 426 E HN 0.298 nan 8.360 nan 0.000 0.449 427 V N 0.642 120.522 119.914 -0.057 0.000 2.427 427 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 427 V C 2.107 178.082 176.094 -0.198 0.000 1.051 427 V CA 1.596 63.825 62.300 -0.118 0.000 1.048 427 V CB -0.255 31.486 31.823 -0.137 0.000 0.666 427 V HN 0.337 nan 8.190 nan 0.000 0.456 428 I N 0.545 120.955 120.570 -0.266 0.000 2.252 428 I HA -0.096 4.071 4.170 -0.005 0.000 0.245 428 I C 2.603 178.503 176.117 -0.363 0.000 1.102 428 I CA 1.552 62.593 61.300 -0.432 0.000 1.385 428 I CB -0.992 36.624 38.000 -0.640 0.000 1.064 428 I HN 0.428 nan 8.210 nan 0.000 0.414 429 G N 0.311 109.123 108.800 0.021 0.000 2.422 429 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.218 429 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.218 429 G C 1.521 176.307 174.900 -0.190 0.000 1.146 429 G CA 0.916 45.985 45.100 -0.052 0.000 0.769 429 G HN 0.321 nan 8.290 nan 0.000 0.547 430 E N 1.173 121.319 120.200 -0.091 0.000 2.110 430 E HA 0.025 4.372 4.350 -0.005 0.000 0.193 430 E C 2.611 179.137 176.600 -0.124 0.000 0.988 430 E CA 1.436 57.792 56.400 -0.073 0.000 0.804 430 E CB -0.564 29.106 29.700 -0.050 0.000 0.745 430 E HN 0.291 nan 8.360 nan 0.000 0.458 431 A N -0.232 122.451 122.820 -0.229 0.000 1.898 431 A HA -0.112 4.205 4.320 -0.005 0.000 0.216 431 A C 2.206 179.711 177.584 -0.132 0.000 1.181 431 A CA 1.305 53.197 52.037 -0.242 0.000 0.620 431 A CB -1.221 17.541 19.000 -0.398 0.000 0.819 431 A HN 0.520 nan 8.150 nan 0.000 0.442 432 W N -0.341 120.793 121.300 -0.277 0.000 2.355 432 W HA -0.149 4.508 4.660 -0.005 0.000 0.309 432 W C 2.338 178.785 176.519 -0.120 0.000 1.206 432 W CA 1.013 58.148 57.345 -0.350 0.000 1.284 432 W CB -0.092 28.697 29.460 -1.119 0.000 1.145 432 W HN 0.475 nan 8.180 nan 0.000 0.502 433 E N 0.898 121.080 120.200 -0.030 0.000 2.085 433 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 433 E C 2.056 178.837 176.600 0.302 0.000 0.994 433 E CA 2.243 58.758 56.400 0.191 0.000 0.801 433 E CB -0.428 29.354 29.700 0.136 0.000 0.743 433 E HN 0.090 nan 8.360 nan 0.000 0.453 434 S N -0.608 115.158 115.700 0.111 0.000 2.593 434 S HA 0.108 4.575 4.470 -0.005 0.000 0.217 434 S C 0.498 175.031 174.600 -0.113 0.000 0.966 434 S CA 0.259 58.450 58.200 -0.015 0.000 0.914 434 S CB -0.247 62.925 63.200 -0.046 0.000 0.776 434 S HN 0.385 nan 8.310 nan 0.000 0.523 435 R N 0.129 120.637 120.500 0.013 0.000 3.936 435 R HA -0.090 4.247 4.340 -0.005 0.000 0.366 435 R C -1.141 175.010 176.300 -0.247 0.000 1.158 435 R CA 1.009 56.956 56.100 -0.255 0.000 0.969 435 R CB -2.123 27.798 30.300 -0.632 0.000 1.504 435 R HN 0.421 nan 8.270 nan 0.000 0.538 436 E N 0.953 121.146 120.200 -0.012 0.000 2.110 436 E HA 0.075 4.422 4.350 -0.005 0.000 0.300 436 E C 0.716 177.381 176.600 0.108 0.000 1.278 436 E CA 0.043 56.426 56.400 -0.029 0.000 1.365 436 E CB -0.403 29.248 29.700 -0.082 0.000 1.283 436 E HN 0.378 nan 8.360 nan 0.000 0.490 437 F N 0.079 120.009 119.950 -0.033 0.000 2.134 437 F HA -0.145 4.379 4.527 -0.005 0.000 0.299 437 F C 2.385 178.124 175.800 -0.101 0.000 1.097 437 F CA 0.574 58.601 58.000 0.045 0.000 1.264 437 F CB 0.053 39.174 39.000 0.202 0.000 1.001 437 F HN 0.398 nan 8.300 nan 0.000 0.479 438 G N 0.206 109.063 108.800 0.095 0.000 2.422 438 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.218 438 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.218 438 G C 1.554 176.397 174.900 -0.095 0.000 1.146 438 G CA 0.815 45.900 45.100 -0.025 0.000 0.769 438 G HN 0.242 nan 8.290 nan 0.000 0.547 439 K N 0.561 120.891 120.400 -0.117 0.000 2.026 439 K HA 0.025 4.342 4.320 -0.005 0.000 0.208 439 K C 2.827 179.266 176.600 -0.269 0.000 1.048 439 K CA 1.268 57.454 56.287 -0.167 0.000 0.929 439 K CB -0.351 32.053 32.500 -0.160 0.000 0.713 439 K HN 0.190 nan 8.250 nan 0.000 0.439 440 A N 0.788 123.352 122.820 -0.426 0.000 1.883 440 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 440 A C 2.269 179.567 177.584 -0.476 0.000 1.186 440 A CA 1.938 53.532 52.037 -0.739 0.000 0.624 440 A CB -0.820 17.139 19.000 -1.735 0.000 0.822 440 A HN 0.197 nan 8.150 nan 0.000 0.444 441 V N -0.178 119.562 119.914 -0.290 0.000 2.343 441 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 441 V C 2.640 178.698 176.094 -0.060 0.000 1.051 441 V CA 2.221 64.478 62.300 -0.070 0.000 1.036 441 V CB -0.824 30.989 31.823 -0.015 0.000 0.654 441 V HN 0.513 nan 8.190 nan 0.000 0.451 442 R N -0.226 120.215 120.500 -0.100 0.000 2.091 442 R HA -0.233 4.104 4.340 -0.005 0.000 0.238 442 R C 2.390 178.630 176.300 -0.101 0.000 1.136 442 R CA 1.926 57.978 56.100 -0.080 0.000 0.959 442 R CB -0.264 29.984 30.300 -0.087 0.000 0.856 442 R HN 0.562 nan 8.270 nan 0.000 0.437 443 E N 0.872 120.976 120.200 -0.160 0.000 2.077 443 E HA -0.147 4.201 4.350 -0.005 0.000 0.193 443 E C 1.775 178.273 176.600 -0.169 0.000 0.989 443 E CA 1.177 57.465 56.400 -0.187 0.000 0.800 443 E CB -0.090 29.454 29.700 -0.259 0.000 0.746 443 E HN 0.271 nan 8.360 nan 0.000 0.452 444 I N -0.023 120.466 120.570 -0.134 0.000 2.252 444 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 444 I C 2.120 178.235 176.117 -0.004 0.000 1.102 444 I CA 0.802 62.080 61.300 -0.037 0.000 1.385 444 I CB -0.218 37.821 38.000 0.064 0.000 1.064 444 I HN 0.249 nan 8.210 nan 0.000 0.414 445 M N 0.142 119.748 119.600 0.010 0.000 2.254 445 M HA -0.072 4.405 4.480 -0.005 0.000 0.265 445 M C 2.550 178.852 176.300 0.003 0.000 1.066 445 M CA 1.440 56.760 55.300 0.032 0.000 1.123 445 M CB -1.285 31.351 32.600 0.060 0.000 1.388 445 M HN 0.280 nan 8.290 nan 0.000 0.425 446 A N 0.468 123.264 122.820 -0.040 0.000 1.902 446 A HA -0.105 4.212 4.320 -0.005 0.000 0.217 446 A C 2.300 179.835 177.584 -0.082 0.000 1.181 446 A CA 1.174 53.179 52.037 -0.054 0.000 0.623 446 A CB -0.824 18.127 19.000 -0.081 0.000 0.818 446 A HN 0.451 nan 8.150 nan 0.000 0.443 447 L N -0.823 120.299 121.223 -0.169 0.000 2.046 447 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 447 L C 3.107 179.967 176.870 -0.017 0.000 1.077 447 L CA 1.058 55.688 54.840 -0.351 0.000 0.747 447 L CB -0.559 41.114 42.059 -0.644 0.000 0.896 447 L HN 0.446 nan 8.230 nan 0.000 0.432 448 A N -0.202 122.663 122.820 0.074 0.000 1.933 448 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 448 A C 1.905 179.588 177.584 0.165 0.000 1.175 448 A CA 1.963 54.104 52.037 0.173 0.000 0.628 448 A CB -0.487 18.588 19.000 0.125 0.000 0.814 448 A HN 0.363 nan 8.150 nan 0.000 0.444 449 D N 0.136 120.599 120.400 0.106 0.000 2.117 449 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 449 D C 1.951 178.337 176.300 0.144 0.000 0.987 449 D CA 1.048 55.110 54.000 0.103 0.000 0.829 449 D CB -0.358 40.480 40.800 0.063 0.000 0.961 449 D HN 0.465 nan 8.370 nan 0.000 0.460 450 L N 0.628 121.945 121.223 0.158 0.000 2.083 450 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 450 L C 2.534 179.602 176.870 0.328 0.000 1.083 450 L CA 1.100 56.073 54.840 0.223 0.000 0.752 450 L CB -0.414 41.772 42.059 0.212 0.000 0.899 450 L HN -0.017 nan 8.230 nan 0.000 0.433 451 A N 0.083 123.152 122.820 0.415 0.000 1.898 451 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 451 A C 2.068 179.829 177.584 0.295 0.000 1.181 451 A CA 1.678 53.920 52.037 0.341 0.000 0.620 451 A CB -0.512 18.684 19.000 0.328 0.000 0.819 451 A HN 0.438 nan 8.150 nan 0.000 0.442 452 N N -0.682 118.162 118.700 0.240 0.000 2.270 452 N HA -0.126 4.611 4.740 -0.005 0.000 0.181 452 N C 1.898 177.521 175.510 0.188 0.000 1.016 452 N CA 1.128 54.297 53.050 0.199 0.000 0.870 452 N CB -0.310 38.268 38.487 0.151 0.000 0.979 452 N HN 0.607 nan 8.380 nan 0.000 0.431 453 R N 0.211 120.823 120.500 0.186 0.000 2.081 453 R HA -0.177 4.160 4.340 -0.005 0.000 0.235 453 R C 2.236 178.635 176.300 0.164 0.000 1.131 453 R CA 1.109 57.304 56.100 0.159 0.000 0.960 453 R CB -0.406 29.982 30.300 0.146 0.000 0.856 453 R HN 0.235 nan 8.270 nan 0.000 0.436 454 Y N 0.797 121.160 120.300 0.105 0.000 2.097 454 Y HA -0.237 4.311 4.550 -0.005 0.000 0.282 454 Y C 1.947 177.892 175.900 0.075 0.000 1.152 454 Y CA 1.930 60.077 58.100 0.078 0.000 1.136 454 Y CB -0.443 38.056 38.460 0.064 0.000 0.975 454 Y HN -0.131 nan 8.280 nan 0.000 0.498 455 V N 0.841 120.786 119.914 0.052 0.000 2.332 455 V HA -0.310 3.808 4.120 -0.005 0.000 0.248 455 V C 2.063 178.160 176.094 0.005 0.000 1.055 455 V CA 2.212 64.501 62.300 -0.018 0.000 1.038 455 V CB -0.757 31.183 31.823 0.194 0.000 0.651 455 V HN 0.409 nan 8.190 nan 0.000 0.450 456 D N -0.093 120.384 120.400 0.129 0.000 2.123 456 D HA -0.169 4.468 4.640 -0.005 0.000 0.196 456 D C 2.240 178.560 176.300 0.033 0.000 0.992 456 D CA 1.283 55.421 54.000 0.231 0.000 0.833 456 D CB -0.198 40.737 40.800 0.226 0.000 0.954 456 D HN 0.556 nan 8.370 nan 0.000 0.455 457 E N -0.025 120.137 120.200 -0.063 0.000 2.153 457 E HA -0.148 4.199 4.350 -0.005 0.000 0.194 457 E C 1.950 178.410 176.600 -0.234 0.000 0.988 457 E CA 0.706 57.035 56.400 -0.119 0.000 0.811 457 E CB 0.145 29.785 29.700 -0.100 0.000 0.746 457 E HN 0.245 nan 8.360 nan 0.000 0.466 458 Q N -0.796 118.786 119.800 -0.364 0.000 2.354 458 Q HA 0.127 4.464 4.340 -0.005 0.000 0.203 458 Q C 0.603 176.346 176.000 -0.428 0.000 0.933 458 Q CA 0.678 56.244 55.803 -0.394 0.000 0.901 458 Q CB 0.636 29.064 28.738 -0.517 0.000 1.007 458 Q HN 0.235 nan 8.270 nan 0.000 0.495 459 A N 2.224 124.705 122.820 -0.565 0.000 2.416 459 A HA -0.137 4.180 4.320 -0.005 0.000 0.293 459 A C -1.379 175.636 177.584 -0.948 0.000 1.452 459 A CA 0.544 51.846 52.037 -1.224 0.000 0.738 459 A CB -1.320 17.009 19.000 -1.119 0.000 1.123 459 A HN 0.228 nan 8.150 nan 0.000 0.389 460 P HA -0.167 nan 4.420 nan 0.000 0.220 460 P C 1.335 178.544 177.300 -0.153 0.000 1.148 460 P CA 1.813 64.773 63.100 -0.233 0.000 0.803 460 P CB -0.414 31.301 31.700 0.026 0.000 0.782 461 W N -0.486 120.844 121.300 0.050 0.000 2.525 461 W HA 0.051 4.708 4.660 -0.005 0.000 0.259 461 W C 1.336 177.871 176.519 0.027 0.000 1.253 461 W CA 0.208 57.611 57.345 0.097 0.000 1.262 461 W CB -1.555 27.968 29.460 0.106 0.000 1.122 461 W HN -0.296 nan 8.180 nan 0.000 0.607 462 V N 0.819 120.408 119.914 -0.540 0.000 2.436 462 V HA -0.182 3.936 4.120 -0.005 0.000 0.240 462 V C 2.361 178.313 176.094 -0.238 0.000 1.040 462 V CA 1.450 63.544 62.300 -0.344 0.000 1.052 462 V CB -0.659 30.881 31.823 -0.473 0.000 0.707 462 V HN 0.092 nan 8.190 nan 0.000 0.469 463 V N 0.993 120.726 119.914 -0.301 0.000 2.380 463 V HA -0.296 3.821 4.120 -0.005 0.000 0.251 463 V C 2.717 178.690 176.094 -0.201 0.000 1.063 463 V CA 2.109 64.271 62.300 -0.231 0.000 1.055 463 V CB -1.242 30.433 31.823 -0.248 0.000 0.657 463 V HN 0.554 nan 8.190 nan 0.000 0.455 464 A N 0.836 123.503 122.820 -0.255 0.000 2.070 464 A HA -0.215 4.103 4.320 -0.005 0.000 0.220 464 A C 2.193 179.723 177.584 -0.090 0.000 1.159 464 A CA 1.890 53.772 52.037 -0.259 0.000 0.656 464 A CB -0.374 18.390 19.000 -0.393 0.000 0.800 464 A HN 0.771 nan 8.150 nan 0.000 0.453 465 K N -0.746 119.623 120.400 -0.052 0.000 2.374 465 K HA 0.170 4.487 4.320 -0.005 0.000 0.196 465 K C 0.111 176.694 176.600 -0.028 0.000 1.023 465 K CA -0.112 56.167 56.287 -0.012 0.000 1.103 465 K CB 0.157 32.669 32.500 0.019 0.000 0.848 465 K HN 0.469 nan 8.250 nan 0.000 0.528 466 Q N 1.993 121.762 119.800 -0.052 0.000 2.257 466 Q HA 0.112 4.449 4.340 -0.005 0.000 0.255 466 Q C -1.054 174.922 176.000 -0.040 0.000 0.920 466 Q CA -0.726 55.049 55.803 -0.047 0.000 0.927 466 Q CB 1.814 30.514 28.738 -0.064 0.000 1.229 466 Q HN 0.114 nan 8.270 nan 0.000 0.433 467 E N 0.889 121.072 120.200 -0.029 0.000 2.452 467 E HA 0.100 4.447 4.350 -0.005 0.000 0.261 467 E C 0.746 177.332 176.600 -0.023 0.000 0.987 467 E CA 1.495 57.881 56.400 -0.023 0.000 0.926 467 E CB 0.157 29.846 29.700 -0.018 0.000 0.934 467 E HN 0.750 nan 8.360 nan 0.000 0.452 468 G N 4.794 113.584 108.800 -0.017 0.000 2.162 468 G HA2 -0.351 3.607 3.960 -0.005 0.000 0.260 468 G HA3 -0.351 3.607 3.960 -0.005 0.000 0.260 468 G C 0.669 175.563 174.900 -0.010 0.000 0.976 468 G CA 0.507 45.600 45.100 -0.011 0.000 0.655 468 G HN 0.570 nan 8.290 nan 0.000 0.533 469 R N 0.023 120.512 120.500 -0.018 0.000 2.586 469 R HA 0.204 4.541 4.340 -0.005 0.000 0.306 469 R C 1.056 177.360 176.300 0.008 0.000 1.079 469 R CA 0.049 56.135 56.100 -0.024 0.000 1.083 469 R CB 0.093 30.359 30.300 -0.057 0.000 1.306 469 R HN 0.204 nan 8.270 nan 0.000 0.567 470 D N 1.867 122.302 120.400 0.058 0.000 2.116 470 D HA -0.181 4.457 4.640 -0.005 0.000 0.193 470 D C 1.911 178.335 176.300 0.207 0.000 0.998 470 D CA 1.769 55.889 54.000 0.199 0.000 0.836 470 D CB 0.005 40.925 40.800 0.201 0.000 0.951 470 D HN 0.268 nan 8.370 nan 0.000 0.449 471 A N 0.927 123.795 122.820 0.080 0.000 1.902 471 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 471 A C 1.834 179.370 177.584 -0.079 0.000 1.181 471 A CA 1.857 53.884 52.037 -0.017 0.000 0.623 471 A CB -0.467 18.525 19.000 -0.013 0.000 0.818 471 A HN 0.071 nan 8.150 nan 0.000 0.443 472 D N -0.461 119.906 120.400 -0.054 0.000 2.117 472 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 472 D C 1.848 178.087 176.300 -0.103 0.000 0.987 472 D CA 1.312 55.267 54.000 -0.076 0.000 0.829 472 D CB -0.439 40.315 40.800 -0.077 0.000 0.961 472 D HN 0.351 nan 8.370 nan 0.000 0.460 473 L N 0.884 122.054 121.223 -0.089 0.000 2.017 473 L HA -0.165 4.173 4.340 -0.005 0.000 0.208 473 L C 2.296 179.064 176.870 -0.170 0.000 1.073 473 L CA 1.735 56.509 54.840 -0.110 0.000 0.745 473 L CB -0.616 41.411 42.059 -0.053 0.000 0.894 473 L HN -0.015 nan 8.230 nan 0.000 0.432 474 Q N -0.924 118.614 119.800 -0.437 0.000 2.124 474 Q HA -0.229 4.108 4.340 -0.005 0.000 0.202 474 Q C 2.094 177.892 176.000 -0.337 0.000 0.977 474 Q CA 1.761 57.093 55.803 -0.785 0.000 0.850 474 Q CB -0.169 27.729 28.738 -1.401 0.000 0.901 474 Q HN 0.666 nan 8.270 nan 0.000 0.429 475 A N 0.763 123.450 122.820 -0.221 0.000 1.877 475 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 475 A C 1.978 179.544 177.584 -0.029 0.000 1.186 475 A CA 1.435 53.405 52.037 -0.113 0.000 0.620 475 A CB -0.688 18.266 19.000 -0.077 0.000 0.822 475 A HN 0.456 nan 8.150 nan 0.000 0.443 476 I N -0.515 120.051 120.570 -0.008 0.000 2.179 476 I HA -0.336 3.831 4.170 -0.005 0.000 0.242 476 I C 2.521 178.716 176.117 0.131 0.000 1.088 476 I CA 1.368 62.721 61.300 0.087 0.000 1.357 476 I CB -0.510 37.477 38.000 -0.023 0.000 1.051 476 I HN 0.380 nan 8.210 nan 0.000 0.409 477 C N -0.082 119.263 119.300 0.075 0.000 2.440 477 C HA -0.098 4.359 4.460 -0.005 0.000 0.278 477 C C 3.166 178.223 174.990 0.111 0.000 1.295 477 C CA 0.998 60.100 59.018 0.139 0.000 1.738 477 C CB -0.931 26.924 27.740 0.192 0.000 1.987 477 C HN 0.481 nan 8.230 nan 0.000 0.492 478 S N 0.663 116.382 115.700 0.032 0.000 2.383 478 S HA -0.191 4.276 4.470 -0.005 0.000 0.227 478 S C 1.784 176.382 174.600 -0.004 0.000 1.026 478 S CA 1.665 59.868 58.200 0.006 0.000 0.981 478 S CB -0.384 62.778 63.200 -0.063 0.000 0.818 478 S HN 0.584 nan 8.310 nan 0.000 0.472 479 M N 2.269 121.868 119.600 -0.003 0.000 2.086 479 M HA 0.005 4.482 4.480 -0.005 0.000 0.261 479 M C 2.015 178.295 176.300 -0.034 0.000 1.067 479 M CA 1.793 57.051 55.300 -0.070 0.000 1.116 479 M CB -1.226 31.317 32.600 -0.094 0.000 1.348 479 M HN 0.277 nan 8.290 nan 0.000 0.407 480 G N 0.010 108.874 108.800 0.106 0.000 2.440 480 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.218 480 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.218 480 G C 1.560 176.551 174.900 0.151 0.000 1.154 480 G CA 1.358 46.545 45.100 0.146 0.000 0.767 480 G HN 0.553 nan 8.290 nan 0.000 0.552 481 I N 0.700 121.367 120.570 0.161 0.000 2.315 481 I HA -0.142 4.025 4.170 -0.005 0.000 0.248 481 I C 2.518 178.754 176.117 0.198 0.000 1.117 481 I CA 0.624 62.062 61.300 0.231 0.000 1.404 481 I CB -0.180 37.958 38.000 0.228 0.000 1.071 481 I HN 0.089 nan 8.210 nan 0.000 0.419 482 N N 0.805 119.544 118.700 0.066 0.000 2.188 482 N HA -0.101 4.636 4.740 -0.005 0.000 0.184 482 N C 1.969 177.528 175.510 0.082 0.000 1.018 482 N CA 1.229 54.297 53.050 0.030 0.000 0.858 482 N CB -0.135 38.283 38.487 -0.115 0.000 0.989 482 N HN 0.339 nan 8.380 nan 0.000 0.426 483 L N -0.375 120.840 121.223 -0.014 0.000 2.093 483 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 483 L C 2.253 179.151 176.870 0.047 0.000 1.085 483 L CA 0.830 55.567 54.840 -0.171 0.000 0.755 483 L CB -0.521 41.289 42.059 -0.415 0.000 0.904 483 L HN 0.058 nan 8.230 nan 0.000 0.435 484 F N 0.919 120.877 119.950 0.013 0.000 2.126 484 F HA -0.235 4.289 4.527 -0.004 0.000 0.299 484 F C 2.847 178.658 175.800 0.020 0.000 1.096 484 F CA 1.477 59.511 58.000 0.057 0.000 1.255 484 F CB -0.311 38.759 39.000 0.118 0.000 0.997 484 F HN -0.099 nan 8.300 nan 0.000 0.479 485 R N 0.843 121.346 120.500 0.006 0.000 2.096 485 R HA -0.161 4.176 4.340 -0.005 0.000 0.240 485 R C 2.103 178.242 176.300 -0.269 0.000 1.139 485 R CA 2.186 58.197 56.100 -0.148 0.000 0.952 485 R CB -1.072 29.200 30.300 -0.048 0.000 0.854 485 R HN 0.349 nan 8.270 nan 0.000 0.436 486 V N 1.606 121.382 119.914 -0.232 0.000 2.295 486 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 486 V C 2.626 178.381 176.094 -0.564 0.000 1.049 486 V CA 1.744 63.783 62.300 -0.435 0.000 1.024 486 V CB -0.486 31.129 31.823 -0.348 0.000 0.648 486 V HN 0.259 nan 8.190 nan 0.000 0.447 487 L N -1.077 119.988 121.223 -0.263 0.000 2.046 487 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 487 L C 2.595 179.345 176.870 -0.201 0.000 1.077 487 L CA 1.286 56.046 54.840 -0.134 0.000 0.747 487 L CB -0.546 41.524 42.059 0.018 0.000 0.896 487 L HN 0.287 nan 8.230 nan 0.000 0.432 488 M N -0.822 118.543 119.600 -0.390 0.000 2.296 488 M HA -0.117 4.361 4.480 -0.005 0.000 0.265 488 M C 2.266 178.446 176.300 -0.201 0.000 1.064 488 M CA 1.522 56.608 55.300 -0.356 0.000 1.109 488 M CB -1.331 30.900 32.600 -0.615 0.000 1.396 488 M HN 0.236 nan 8.290 nan 0.000 0.430 489 T N -0.509 113.884 114.554 -0.269 0.000 2.737 489 T HA -0.125 4.222 4.350 -0.005 0.000 0.265 489 T C 1.788 176.503 174.700 0.024 0.000 1.038 489 T CA 1.194 63.180 62.100 -0.191 0.000 1.144 489 T CB -0.439 68.199 68.868 -0.383 0.000 0.866 489 T HN 0.405 nan 8.240 nan 0.000 0.434 490 Y N 0.766 121.061 120.300 -0.007 0.000 2.333 490 Y HA 0.062 4.609 4.550 -0.005 0.000 0.290 490 Y C 2.013 178.142 175.900 0.382 0.000 1.144 490 Y CA 0.209 58.442 58.100 0.222 0.000 1.228 490 Y CB -0.235 38.286 38.460 0.102 0.000 0.985 490 Y HN 0.127 nan 8.280 nan 0.000 0.542 491 L N -0.003 121.410 121.223 0.317 0.000 2.592 491 L HA -0.011 4.326 4.340 -0.005 0.000 0.227 491 L C 2.197 179.109 176.870 0.070 0.000 1.127 491 L CA 0.213 55.182 54.840 0.217 0.000 0.884 491 L CB -0.124 42.016 42.059 0.136 0.000 1.065 491 L HN 0.099 nan 8.230 nan 0.000 0.457 492 K N 1.441 121.880 120.400 0.065 0.000 2.063 492 K HA -0.167 4.150 4.320 -0.005 0.000 0.208 492 K C -0.664 175.904 176.600 -0.053 0.000 1.048 492 K CA 1.505 57.801 56.287 0.015 0.000 0.928 492 K CB -0.571 31.956 32.500 0.045 0.000 0.713 492 K HN 0.148 nan 8.250 nan 0.000 0.442 493 P HA -0.106 nan 4.420 nan 0.000 0.222 493 P C 0.941 178.067 177.300 -0.291 0.000 1.147 493 P CA 0.876 63.797 63.100 -0.299 0.000 0.790 493 P CB 0.198 31.525 31.700 -0.621 0.000 0.780 494 V N -1.566 118.200 119.914 -0.247 0.000 2.599 494 V HA 0.010 4.127 4.120 -0.005 0.000 0.245 494 V C 1.291 177.403 176.094 0.029 0.000 1.046 494 V CA 1.115 63.341 62.300 -0.123 0.000 1.065 494 V CB -0.498 31.314 31.823 -0.019 0.000 0.703 494 V HN 0.008 nan 8.190 nan 0.000 0.464 495 L N 0.968 122.215 121.223 0.040 0.000 2.556 495 L HA 0.319 4.656 4.340 -0.005 0.000 0.243 495 L C -1.981 174.933 176.870 0.074 0.000 1.331 495 L CA -1.209 53.682 54.840 0.086 0.000 0.927 495 L CB 1.394 43.495 42.059 0.071 0.000 1.219 495 L HN 0.122 nan 8.230 nan 0.000 0.490 496 P HA -0.129 nan 4.420 nan 0.000 0.217 496 P C 1.352 178.698 177.300 0.078 0.000 1.150 496 P CA 1.103 64.241 63.100 0.064 0.000 0.832 496 P CB 0.329 32.069 31.700 0.067 0.000 0.787 497 K N -0.671 119.790 120.400 0.101 0.000 2.044 497 K HA -0.020 4.297 4.320 -0.005 0.000 0.204 497 K C 2.011 178.678 176.600 0.111 0.000 1.049 497 K CA 0.705 57.051 56.287 0.099 0.000 0.945 497 K CB -1.356 31.204 32.500 0.099 0.000 0.724 497 K HN 0.099 nan 8.250 nan 0.000 0.440 498 L N 1.792 123.103 121.223 0.147 0.000 2.079 498 L HA -0.164 4.174 4.340 -0.005 0.000 0.210 498 L C 1.949 178.881 176.870 0.103 0.000 1.081 498 L CA 1.932 56.864 54.840 0.153 0.000 0.752 498 L CB -0.981 41.182 42.059 0.173 0.000 0.896 498 L HN 0.130 nan 8.230 nan 0.000 0.433 499 T N -0.509 114.088 114.554 0.072 0.000 2.746 499 T HA -0.194 4.153 4.350 -0.005 0.000 0.267 499 T C 1.694 176.431 174.700 0.062 0.000 1.039 499 T CA 1.765 63.892 62.100 0.045 0.000 1.142 499 T CB -0.229 68.654 68.868 0.025 0.000 0.866 499 T HN 0.495 nan 8.240 nan 0.000 0.444 500 E N 0.735 120.975 120.200 0.067 0.000 2.085 500 E HA -0.124 4.223 4.350 -0.005 0.000 0.194 500 E C 2.589 179.239 176.600 0.083 0.000 0.994 500 E CA 0.880 57.321 56.400 0.068 0.000 0.801 500 E CB -0.097 29.641 29.700 0.064 0.000 0.743 500 E HN 0.411 nan 8.360 nan 0.000 0.453 501 R N 0.323 120.875 120.500 0.087 0.000 2.092 501 R HA -0.064 4.274 4.340 -0.005 0.000 0.231 501 R C 2.379 178.751 176.300 0.120 0.000 1.119 501 R CA 1.003 57.154 56.100 0.085 0.000 0.970 501 R CB -0.272 30.061 30.300 0.056 0.000 0.864 501 R HN 0.099 nan 8.270 nan 0.000 0.440 502 A N 1.472 124.388 122.820 0.160 0.000 1.902 502 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 502 A C 1.894 179.626 177.584 0.248 0.000 1.181 502 A CA 1.340 53.557 52.037 0.301 0.000 0.623 502 A CB -0.283 18.877 19.000 0.267 0.000 0.818 502 A HN 0.310 nan 8.150 nan 0.000 0.443 503 E N -0.293 119.988 120.200 0.135 0.000 2.106 503 E HA -0.071 4.276 4.350 -0.005 0.000 0.192 503 E C 2.297 178.960 176.600 0.104 0.000 0.984 503 E CA 0.833 57.286 56.400 0.090 0.000 0.806 503 E CB -0.264 29.472 29.700 0.059 0.000 0.750 503 E HN 0.625 nan 8.360 nan 0.000 0.458 504 A N 1.194 124.092 122.820 0.130 0.000 1.902 504 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 504 A C 1.994 179.700 177.584 0.204 0.000 1.181 504 A CA 1.237 53.359 52.037 0.141 0.000 0.623 504 A CB -0.720 18.360 19.000 0.134 0.000 0.818 504 A HN 0.385 nan 8.150 nan 0.000 0.443 505 F N 0.735 120.744 119.950 0.098 0.000 2.102 505 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 505 F C 1.628 177.530 175.800 0.170 0.000 1.105 505 F CA 1.717 59.806 58.000 0.148 0.000 1.239 505 F CB -0.500 38.526 39.000 0.042 0.000 0.991 505 F HN 0.110 nan 8.300 nan 0.000 0.474 506 L N 0.382 121.462 121.223 -0.238 0.000 2.554 506 L HA -0.034 4.303 4.340 -0.005 0.000 0.226 506 L C 0.492 177.375 176.870 0.022 0.000 1.137 506 L CA 0.552 55.203 54.840 -0.316 0.000 0.863 506 L CB -0.779 41.169 42.059 -0.184 0.000 0.985 506 L HN 0.217 nan 8.230 nan 0.000 0.451 507 N N 0.714 119.441 118.700 0.045 0.000 2.735 507 N HA -0.175 4.562 4.740 -0.005 0.000 0.248 507 N C 0.008 175.588 175.510 0.117 0.000 1.083 507 N CA 1.400 54.497 53.050 0.077 0.000 0.703 507 N CB -0.983 37.512 38.487 0.013 0.000 1.005 507 N HN 0.410 nan 8.380 nan 0.000 0.550 508 T N -1.130 113.467 114.554 0.072 0.000 2.942 508 T HA 0.210 4.557 4.350 -0.005 0.000 0.327 508 T C -1.272 173.441 174.700 0.021 0.000 1.360 508 T CA -0.680 61.447 62.100 0.046 0.000 1.055 508 T CB 1.818 70.694 68.868 0.012 0.000 1.261 508 T HN 0.209 nan 8.240 nan 0.000 0.485 509 E N 3.321 123.532 120.200 0.018 0.000 2.373 509 E HA 0.342 4.689 4.350 -0.005 0.000 0.267 509 E C -0.623 175.973 176.600 -0.005 0.000 1.032 509 E CA -0.416 55.992 56.400 0.013 0.000 0.889 509 E CB 0.519 30.229 29.700 0.017 0.000 0.984 509 E HN 0.529 nan 8.360 nan 0.000 0.425 510 L N 4.763 125.981 121.223 -0.009 0.000 2.278 510 L HA 0.248 4.585 4.340 -0.005 0.000 0.287 510 L C 0.445 177.317 176.870 0.003 0.000 1.072 510 L CA -0.462 54.361 54.840 -0.028 0.000 0.819 510 L CB 0.881 42.910 42.059 -0.050 0.000 1.176 510 L HN 0.618 nan 8.230 nan 0.000 0.435 511 T N -1.805 112.752 114.554 0.004 0.000 2.918 511 T HA 0.155 4.502 4.350 -0.005 0.000 0.286 511 T C 0.811 175.565 174.700 0.089 0.000 1.026 511 T CA -0.739 61.395 62.100 0.056 0.000 1.031 511 T CB 1.736 70.630 68.868 0.044 0.000 1.046 511 T HN 0.644 nan 8.240 nan 0.000 0.479 512 W N 1.492 122.781 121.300 -0.018 0.000 2.335 512 W HA -0.149 4.509 4.660 -0.004 0.000 0.311 512 W C 0.631 177.166 176.519 0.025 0.000 1.213 512 W CA 1.946 59.307 57.345 0.026 0.000 1.274 512 W CB -0.172 29.301 29.460 0.021 0.000 1.148 512 W HN 0.757 nan 8.180 nan 0.000 0.498 513 D N -0.767 119.738 120.400 0.175 0.000 2.277 513 D HA -0.035 4.602 4.640 -0.005 0.000 0.208 513 D C 2.287 178.589 176.300 0.004 0.000 0.962 513 D CA 1.315 55.366 54.000 0.085 0.000 0.865 513 D CB -0.933 39.927 40.800 0.100 0.000 0.939 513 D HN 0.226 nan 8.370 nan 0.000 0.510 514 G N 1.803 110.595 108.800 -0.014 0.000 2.448 514 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.219 514 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.219 514 G C 1.698 176.565 174.900 -0.055 0.000 1.127 514 G CA 0.591 45.671 45.100 -0.034 0.000 0.766 514 G HN 0.477 nan 8.290 nan 0.000 0.552 515 I N -2.253 118.254 120.570 -0.105 0.000 2.700 515 I HA -0.094 4.073 4.170 -0.005 0.000 0.261 515 I C 2.000 178.129 176.117 0.020 0.000 1.219 515 I CA 0.991 62.233 61.300 -0.098 0.000 1.463 515 I CB -0.160 37.676 38.000 -0.274 0.000 1.092 515 I HN 0.027 nan 8.210 nan 0.000 0.452 516 Q N 1.197 121.002 119.800 0.007 0.000 2.436 516 Q HA -0.000 4.337 4.340 -0.005 0.000 0.209 516 Q C 0.079 176.119 176.000 0.066 0.000 0.965 516 Q CA 0.842 56.678 55.803 0.055 0.000 0.910 516 Q CB -0.024 28.732 28.738 0.029 0.000 0.980 516 Q HN 0.680 nan 8.270 nan 0.000 0.491 517 Q N 1.140 120.956 119.800 0.027 0.000 2.413 517 Q HA 0.277 4.614 4.340 -0.005 0.000 0.258 517 Q C -2.256 173.701 176.000 -0.072 0.000 1.037 517 Q CA -1.693 54.096 55.803 -0.024 0.000 0.764 517 Q CB 1.631 30.347 28.738 -0.037 0.000 1.217 517 Q HN 0.023 nan 8.270 nan 0.000 0.490 518 P HA 0.050 nan 4.420 nan 0.000 0.272 518 P C -0.634 176.519 177.300 -0.245 0.000 1.240 518 P CA -0.352 62.572 63.100 -0.292 0.000 0.791 518 P CB 1.002 32.311 31.700 -0.650 0.000 0.978 519 L N 1.447 122.506 121.223 -0.273 0.000 2.325 519 L HA 0.316 4.654 4.340 -0.005 0.000 0.284 519 L C 0.278 177.034 176.870 -0.190 0.000 1.089 519 L CA -0.096 54.553 54.840 -0.319 0.000 0.836 519 L CB -0.420 41.342 42.059 -0.495 0.000 1.184 519 L HN 0.176 nan 8.230 nan 0.000 0.444 520 L N 2.909 124.065 121.223 -0.111 0.000 2.386 520 L HA 0.526 4.863 4.340 -0.005 0.000 0.271 520 L C 0.841 177.717 176.870 0.010 0.000 0.993 520 L CA -0.804 53.997 54.840 -0.064 0.000 0.819 520 L CB 1.921 43.927 42.059 -0.088 0.000 1.294 520 L HN 0.782 nan 8.230 nan 0.000 0.414 521 G N 1.300 110.107 108.800 0.011 0.000 2.338 521 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.296 521 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.296 521 G C -0.392 174.548 174.900 0.067 0.000 1.040 521 G CA 0.624 45.739 45.100 0.024 0.000 1.004 521 G HN 0.921 nan 8.290 nan 0.000 0.509 522 H N -1.161 117.886 119.070 -0.039 0.000 2.667 522 H HA 0.631 5.184 4.556 -0.005 0.000 0.353 522 H C -0.011 175.299 175.328 -0.030 0.000 1.072 522 H CA -1.062 54.962 56.048 -0.040 0.000 1.214 522 H CB 1.343 31.070 29.762 -0.060 0.000 1.600 522 H HN 0.167 nan 8.280 nan 0.000 0.527 523 K N 4.572 124.719 120.400 -0.421 0.000 2.297 523 K HA 0.358 4.675 4.320 -0.005 0.000 0.286 523 K C -0.975 175.478 176.600 -0.244 0.000 1.053 523 K CA -0.338 55.804 56.287 -0.242 0.000 0.940 523 K CB 0.270 32.655 32.500 -0.190 0.000 1.019 523 K HN 0.421 nan 8.250 nan 0.000 0.475 524 V N 1.155 121.041 119.914 -0.046 0.000 2.975 524 V HA 0.637 4.755 4.120 -0.005 0.000 0.318 524 V C -0.505 175.647 176.094 0.098 0.000 1.077 524 V CA -1.036 61.253 62.300 -0.018 0.000 1.000 524 V CB 1.774 33.548 31.823 -0.080 0.000 1.066 524 V HN 0.751 nan 8.190 nan 0.000 0.452 525 N N 1.326 120.147 118.700 0.202 0.000 2.430 525 N HA 0.624 5.362 4.740 -0.005 0.000 0.298 525 N C -2.851 172.882 175.510 0.372 0.000 1.130 525 N CA -1.605 51.589 53.050 0.240 0.000 0.894 525 N CB 1.460 40.070 38.487 0.206 0.000 1.209 525 N HN 0.523 nan 8.380 nan 0.000 0.503 526 P HA 0.278 nan 4.420 nan 0.000 0.272 526 P C -0.932 176.453 177.300 0.143 0.000 1.230 526 P CA -0.063 63.072 63.100 0.058 0.000 0.788 526 P CB 0.355 32.043 31.700 -0.020 0.000 0.949 527 F N -1.256 118.680 119.950 -0.023 0.000 2.626 527 F HA 0.695 5.220 4.527 -0.004 0.000 0.311 527 F C 0.906 176.663 175.800 -0.070 0.000 1.088 527 F CA -1.313 56.660 58.000 -0.044 0.000 0.949 527 F CB 1.096 40.043 39.000 -0.088 0.000 1.322 527 F HN 0.083 nan 8.300 nan 0.000 0.461 528 K N 1.895 122.402 120.400 0.179 0.000 1.995 528 K HA 0.611 4.928 4.320 -0.005 0.000 0.217 528 K C -0.358 176.321 176.600 0.133 0.000 1.030 528 K CA 1.226 57.558 56.287 0.076 0.000 0.971 528 K CB -0.392 32.147 32.500 0.065 0.000 0.775 528 K HN 0.950 nan 8.250 nan 0.000 0.446 529 A N 0.225 123.145 122.820 0.166 0.000 2.414 529 A HA 0.384 4.701 4.320 -0.005 0.000 0.286 529 A C 0.163 177.811 177.584 0.106 0.000 1.073 529 A CA -0.640 51.486 52.037 0.148 0.000 0.727 529 A CB 0.860 19.892 19.000 0.054 0.000 1.215 529 A HN 0.441 nan 8.150 nan 0.000 0.430 530 L N 0.711 121.975 121.223 0.068 0.000 2.141 530 L HA 0.038 4.375 4.340 -0.005 0.000 0.209 530 L C 0.121 177.064 176.870 0.121 0.000 1.094 530 L CA 1.398 56.221 54.840 -0.028 0.000 0.763 530 L CB -0.109 41.812 42.059 -0.229 0.000 0.908 530 L HN 0.736 nan 8.230 nan 0.000 0.437 531 Y N -0.221 120.071 120.300 -0.013 0.000 2.333 531 Y HA 0.269 4.816 4.550 -0.005 0.000 0.319 531 Y C -0.795 175.107 175.900 0.004 0.000 1.200 531 Y CA -1.251 56.850 58.100 0.001 0.000 1.084 531 Y CB 0.886 39.344 38.460 -0.003 0.000 1.268 531 Y HN -0.070 nan 8.280 nan 0.000 0.422 532 N N 4.413 123.054 118.700 -0.097 0.000 2.495 532 N HA 0.428 5.165 4.740 -0.005 0.000 0.280 532 N C -0.485 175.063 175.510 0.063 0.000 1.168 532 N CA -0.679 52.364 53.050 -0.011 0.000 0.978 532 N CB 1.177 39.624 38.487 -0.066 0.000 1.191 532 N HN 0.608 nan 8.380 nan 0.000 0.497 533 R N 0.453 120.991 120.500 0.064 0.000 2.694 533 R HA 0.302 4.639 4.340 -0.005 0.000 0.268 533 R C 0.518 176.858 176.300 0.066 0.000 1.061 533 R CA -0.032 56.110 56.100 0.070 0.000 1.133 533 R CB 0.366 30.692 30.300 0.042 0.000 1.020 533 R HN 0.598 nan 8.270 nan 0.000 0.475 534 I N -1.918 118.698 120.570 0.077 0.000 3.133 534 I HA 0.617 4.784 4.170 -0.005 0.000 0.311 534 I C -0.847 175.330 176.117 0.101 0.000 1.072 534 I CA -1.130 60.245 61.300 0.125 0.000 1.015 534 I CB 2.274 40.391 38.000 0.195 0.000 1.233 534 I HN 0.605 nan 8.210 nan 0.000 0.473 535 D N 1.650 122.140 120.400 0.150 0.000 2.596 535 D HA 0.315 4.953 4.640 -0.005 0.000 0.262 535 D C 0.255 176.644 176.300 0.148 0.000 1.210 535 D CA -0.794 53.272 54.000 0.110 0.000 0.873 535 D CB 1.083 41.925 40.800 0.069 0.000 1.408 535 D HN 0.378 nan 8.370 nan 0.000 0.441 536 M N 0.076 119.740 119.600 0.107 0.000 2.374 536 M HA 0.029 4.507 4.480 -0.005 0.000 0.264 536 M C 1.677 178.033 176.300 0.092 0.000 1.067 536 M CA 1.121 56.487 55.300 0.110 0.000 1.103 536 M CB -0.843 31.804 32.600 0.079 0.000 1.402 536 M HN 0.517 nan 8.290 nan 0.000 0.444 537 R N -0.223 120.319 120.500 0.069 0.000 2.096 537 R HA -0.165 4.172 4.340 -0.005 0.000 0.235 537 R C 2.113 178.436 176.300 0.038 0.000 1.127 537 R CA 1.284 57.409 56.100 0.043 0.000 0.968 537 R CB -0.262 30.052 30.300 0.024 0.000 0.861 537 R HN 0.548 nan 8.270 nan 0.000 0.440 538 Q N -0.031 119.805 119.800 0.060 0.000 2.119 538 Q HA -0.096 4.241 4.340 -0.005 0.000 0.201 538 Q C 2.204 178.220 176.000 0.026 0.000 0.972 538 Q CA 1.244 57.041 55.803 -0.010 0.000 0.847 538 Q CB 0.038 28.740 28.738 -0.060 0.000 0.903 538 Q HN 0.147 nan 8.270 nan 0.000 0.433 539 V N 1.323 121.372 119.914 0.225 0.000 2.295 539 V HA -0.269 3.849 4.120 -0.005 0.000 0.246 539 V C 1.867 177.984 176.094 0.038 0.000 1.049 539 V CA 1.986 64.406 62.300 0.200 0.000 1.024 539 V CB -0.453 31.494 31.823 0.206 0.000 0.648 539 V HN 0.361 nan 8.190 nan 0.000 0.447 540 E N 0.183 120.403 120.200 0.033 0.000 2.110 540 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 540 E C 2.282 178.861 176.600 -0.035 0.000 0.988 540 E CA 1.326 57.728 56.400 0.005 0.000 0.804 540 E CB -0.337 29.374 29.700 0.017 0.000 0.745 540 E HN 0.617 nan 8.360 nan 0.000 0.458 541 A N 1.017 123.806 122.820 -0.051 0.000 1.930 541 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 541 A C 2.147 179.584 177.584 -0.244 0.000 1.175 541 A CA 0.907 52.911 52.037 -0.054 0.000 0.627 541 A CB -0.454 18.570 19.000 0.039 0.000 0.815 541 A HN 0.244 nan 8.150 nan 0.000 0.443 542 L N -0.038 120.859 121.223 -0.542 0.000 2.017 542 L HA -0.107 4.231 4.340 -0.005 0.000 0.208 542 L C 2.316 178.999 176.870 -0.311 0.000 1.073 542 L CA 1.995 56.332 54.840 -0.839 0.000 0.745 542 L CB -0.558 41.146 42.059 -0.591 0.000 0.894 542 L HN 0.132 nan 8.230 nan 0.000 0.432 543 V N -0.111 119.714 119.914 -0.149 0.000 2.295 543 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 543 V C 2.661 178.734 176.094 -0.035 0.000 1.049 543 V CA 1.805 64.073 62.300 -0.053 0.000 1.024 543 V CB -0.676 31.139 31.823 -0.015 0.000 0.648 543 V HN 0.588 nan 8.190 nan 0.000 0.447 544 E N 1.176 121.352 120.200 -0.039 0.000 2.077 544 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 544 E C 2.028 178.629 176.600 0.002 0.000 0.989 544 E CA 1.788 58.182 56.400 -0.010 0.000 0.800 544 E CB -0.510 29.188 29.700 -0.003 0.000 0.746 544 E HN 0.509 nan 8.360 nan 0.000 0.452 545 A N -0.430 122.385 122.820 -0.008 0.000 2.121 545 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 545 A C 2.214 179.821 177.584 0.038 0.000 1.154 545 A CA 1.471 53.530 52.037 0.037 0.000 0.679 545 A CB -0.260 18.812 19.000 0.119 0.000 0.795 545 A HN 0.244 nan 8.150 nan 0.000 0.458 546 S N -0.614 115.097 115.700 0.017 0.000 2.524 546 S HA 0.106 4.573 4.470 -0.005 0.000 0.216 546 S C 0.942 175.585 174.600 0.071 0.000 0.987 546 S CA -0.004 58.223 58.200 0.046 0.000 0.909 546 S CB 0.117 63.336 63.200 0.031 0.000 0.781 546 S HN 0.565 nan 8.310 nan 0.000 0.521 547 K N 0.000 120.430 120.400 0.050 0.000 2.780 547 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 547 K CA 0.000 56.317 56.287 0.050 0.000 0.838 547 K CB 0.000 32.519 32.500 0.032 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543