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 3nvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIE LISGEVNLPG SKSVSNRALL LAALASGTTR LTNLLDSDDI DATA SEQUENCE RHMLNALTKL GVNYRLSADK TTCEVEGLGQ AFHTTQPLEL FLGNAGTAMR DATA SEQUENCE PLAAALCLGQ GDYVLTGEPR MKERPIGHLV DALRQAGAQI EYLEQENFPP DATA SEQUENCE LRIQGTGLQA GTVTIDGSIS SQFLTAFLMS APLAQGKVTI KIVGELVSKP DATA SEQUENCE YIDITLHIME QFGVQVINHD YQEFVIPAGQ SYVSPGQFLV EGDASSASYF DATA SEQUENCE LAAAAIKGGE VKVTGIGKNS IQGDIQFADA LEKMGAQIEW GDDYVIARRG DATA SEQUENCE ELNAVDLDFN HIPDAAMTIA TTALFAKGTT AIRNVYNWRV KETDRLAAMA DATA SEQUENCE TELRKVGATV EEGEDFIVIT PPTKLIHAAI DTYDDHRMAM CFSLVALSDT DATA SEQUENCE PVTINDPKCT SKTFPDYFDK FAQLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 E N 0.828 121.007 120.200 -0.035 0.000 2.336 2 E HA 0.889 5.377 4.350 0.229 0.000 0.267 2 E C -1.396 175.175 176.600 -0.048 0.000 0.906 2 E CA -0.379 55.999 56.400 -0.037 0.000 0.781 2 E CB 2.334 32.016 29.700 -0.030 0.000 1.261 2 E HN 0.961 nan 8.360 nan 0.000 0.436 3 S N 2.370 118.038 115.700 -0.054 0.000 2.570 3 S HA 0.617 5.225 4.470 0.229 0.000 0.270 3 S C -1.854 172.694 174.600 -0.086 0.000 1.149 3 S CA -0.960 57.200 58.200 -0.065 0.000 0.837 3 S CB 1.459 64.629 63.200 -0.049 0.000 1.124 3 S HN 0.403 nan 8.310 nan 0.000 0.465 4 L N 1.379 122.532 121.223 -0.117 0.000 2.409 4 L HA 0.746 5.223 4.340 0.229 0.000 0.272 4 L C -0.853 175.963 176.870 -0.090 0.000 0.980 4 L CA 0.149 54.896 54.840 -0.156 0.000 0.826 4 L CB 2.051 43.894 42.059 -0.360 0.000 1.268 4 L HN 0.910 nan 8.230 nan 0.000 0.407 5 T N 6.324 120.852 114.554 -0.042 0.000 2.758 5 T HA 0.532 5.020 4.350 0.229 0.000 0.285 5 T C -0.210 174.486 174.700 -0.007 0.000 0.981 5 T CA -0.193 61.915 62.100 0.013 0.000 0.965 5 T CB 0.522 69.429 68.868 0.065 0.000 0.927 5 T HN 0.428 nan 8.240 nan 0.000 0.448 6 L N 4.222 125.451 121.223 0.009 0.000 2.257 6 L HA 0.342 4.819 4.340 0.229 0.000 0.290 6 L C 0.692 177.560 176.870 -0.003 0.000 1.044 6 L CA -1.021 53.840 54.840 0.035 0.000 0.810 6 L CB 0.975 43.116 42.059 0.137 0.000 1.193 6 L HN 0.426 nan 8.230 nan 0.000 0.425 7 Q N 3.549 123.343 119.800 -0.010 0.000 2.443 7 Q HA 0.253 4.731 4.340 0.229 0.000 0.232 7 Q C -2.152 173.842 176.000 -0.010 0.000 1.026 7 Q CA -1.749 54.039 55.803 -0.026 0.000 0.924 7 Q CB 0.072 28.800 28.738 -0.017 0.000 1.256 7 Q HN 0.302 nan 8.270 nan 0.000 0.519 8 P HA 0.075 nan 4.420 nan 0.000 0.266 8 P C -0.547 176.752 177.300 -0.002 0.000 1.195 8 P CA 0.519 63.624 63.100 0.009 0.000 0.768 8 P CB 0.343 32.049 31.700 0.011 0.000 0.838 9 I N 2.705 123.275 120.570 -0.001 0.000 2.362 9 I HA 0.175 4.482 4.170 0.229 0.000 0.289 9 I C 1.315 177.413 176.117 -0.032 0.000 0.994 9 I CA -0.167 61.108 61.300 -0.041 0.000 1.158 9 I CB 1.563 39.510 38.000 -0.089 0.000 1.315 9 I HN 0.381 nan 8.210 nan 0.000 0.451 10 E N 4.632 124.810 120.200 -0.037 0.000 2.230 10 E HA 0.069 4.557 4.350 0.229 0.000 0.192 10 E C -0.334 176.245 176.600 -0.035 0.000 0.987 10 E CA 0.683 57.068 56.400 -0.026 0.000 0.841 10 E CB 0.595 30.282 29.700 -0.021 0.000 0.783 10 E HN 0.334 nan 8.360 nan 0.000 0.481 11 L N 0.464 121.655 121.223 -0.052 0.000 2.549 11 L HA 0.342 4.819 4.340 0.229 0.000 0.259 11 L C -1.880 174.946 176.870 -0.074 0.000 0.934 11 L CA -0.467 54.341 54.840 -0.053 0.000 0.865 11 L CB 1.957 43.990 42.059 -0.043 0.000 1.352 11 L HN -0.214 nan 8.230 nan 0.000 0.410 12 I N 3.669 124.202 120.570 -0.062 0.000 2.404 12 I HA 0.751 5.058 4.170 0.229 0.000 0.293 12 I C -0.397 175.695 176.117 -0.042 0.000 0.992 12 I CA -0.101 61.162 61.300 -0.062 0.000 1.149 12 I CB 1.628 39.614 38.000 -0.023 0.000 1.315 12 I HN 0.832 nan 8.210 nan 0.000 0.446 13 S N 3.766 119.435 115.700 -0.052 0.000 2.543 13 S HA 0.921 5.529 4.470 0.229 0.000 0.274 13 S C -0.559 174.007 174.600 -0.057 0.000 1.149 13 S CA -0.046 58.129 58.200 -0.042 0.000 0.866 13 S CB 2.268 65.443 63.200 -0.042 0.000 1.111 13 S HN 1.273 nan 8.310 nan 0.000 0.457 14 G N 1.002 109.771 108.800 -0.052 0.000 2.291 14 G HA2 0.376 4.473 3.960 0.229 0.000 0.249 14 G HA3 0.376 4.473 3.960 0.229 0.000 0.249 14 G C -1.742 173.117 174.900 -0.068 0.000 1.340 14 G CA -0.078 44.982 45.100 -0.067 0.000 1.017 14 G HN 1.082 nan 8.290 nan 0.000 0.470 15 E N -1.256 118.891 120.200 -0.088 0.000 2.331 15 E HA 0.610 5.097 4.350 0.229 0.000 0.275 15 E C -1.621 174.907 176.600 -0.119 0.000 0.895 15 E CA -0.767 55.582 56.400 -0.083 0.000 0.753 15 E CB 2.531 32.189 29.700 -0.070 0.000 1.216 15 E HN 0.610 nan 8.360 nan 0.000 0.434 16 V N 3.696 123.540 119.914 -0.118 0.000 2.531 16 V HA 0.347 4.604 4.120 0.229 0.000 0.301 16 V C -0.730 175.339 176.094 -0.042 0.000 1.034 16 V CA -1.140 61.069 62.300 -0.152 0.000 0.865 16 V CB 1.827 33.426 31.823 -0.373 0.000 0.995 16 V HN 0.631 nan 8.190 nan 0.000 0.424 17 N N 4.904 123.590 118.700 -0.023 0.000 2.401 17 N HA 0.391 5.268 4.740 0.229 0.000 0.255 17 N C -0.347 175.180 175.510 0.028 0.000 1.110 17 N CA -0.141 52.916 53.050 0.011 0.000 0.949 17 N CB 1.199 39.692 38.487 0.009 0.000 1.110 17 N HN 0.561 nan 8.380 nan 0.000 0.490 18 L N 3.913 125.159 121.223 0.039 0.000 2.461 18 L HA 0.212 4.689 4.340 0.229 0.000 0.272 18 L C -1.519 175.324 176.870 -0.045 0.000 1.197 18 L CA -1.371 53.483 54.840 0.024 0.000 0.836 18 L CB 0.116 42.197 42.059 0.036 0.000 1.105 18 L HN 0.259 nan 8.230 nan 0.000 0.477 19 P HA 0.027 nan 4.420 nan 0.000 0.270 19 P C -0.082 177.146 177.300 -0.120 0.000 1.223 19 P CA -0.316 62.676 63.100 -0.181 0.000 0.785 19 P CB 0.433 31.875 31.700 -0.431 0.000 0.923 20 G N 0.856 109.620 108.800 -0.060 0.000 2.614 20 G HA2 0.128 4.225 3.960 0.229 0.000 0.239 20 G HA3 0.128 4.225 3.960 0.229 0.000 0.239 20 G C 0.081 174.967 174.900 -0.024 0.000 1.240 20 G CA -0.262 44.826 45.100 -0.020 0.000 0.842 20 G HN 0.552 nan 8.290 nan 0.000 0.584 21 S N 0.189 115.897 115.700 0.013 0.000 2.498 21 S HA 0.035 4.643 4.470 0.229 0.000 0.281 21 S C 1.645 176.268 174.600 0.037 0.000 1.265 21 S CA -0.284 57.934 58.200 0.029 0.000 1.071 21 S CB 0.752 63.986 63.200 0.057 0.000 0.894 21 S HN 0.685 nan 8.310 nan 0.000 0.491 22 K N 3.832 124.251 120.400 0.030 0.000 2.026 22 K HA -0.090 4.367 4.320 0.229 0.000 0.208 22 K C 1.931 178.556 176.600 0.042 0.000 1.048 22 K CA 1.936 58.238 56.287 0.025 0.000 0.929 22 K CB -0.698 31.814 32.500 0.021 0.000 0.713 22 K HN 0.674 nan 8.250 nan 0.000 0.439 23 S N 0.693 116.442 115.700 0.082 0.000 2.359 23 S HA -0.115 4.492 4.470 0.229 0.000 0.224 23 S C 2.063 176.721 174.600 0.095 0.000 1.035 23 S CA 1.460 59.726 58.200 0.110 0.000 1.018 23 S CB -0.215 63.124 63.200 0.231 0.000 0.876 23 S HN 0.152 nan 8.310 nan 0.000 0.448 24 V N 1.409 121.389 119.914 0.110 0.000 2.358 24 V HA -0.125 4.132 4.120 0.229 0.000 0.246 24 V C 2.434 178.584 176.094 0.093 0.000 1.047 24 V CA 1.730 64.113 62.300 0.139 0.000 1.035 24 V CB -0.919 31.021 31.823 0.195 0.000 0.658 24 V HN 0.403 nan 8.190 nan 0.000 0.452 25 S N 0.682 116.422 115.700 0.068 0.000 2.353 25 S HA -0.220 4.387 4.470 0.229 0.000 0.222 25 S C 1.919 176.494 174.600 -0.043 0.000 1.035 25 S CA 1.833 60.046 58.200 0.021 0.000 1.025 25 S CB -0.470 62.737 63.200 0.012 0.000 0.902 25 S HN 0.583 nan 8.310 nan 0.000 0.440 26 N N 0.816 119.494 118.700 -0.038 0.000 2.244 26 N HA 0.047 4.925 4.740 0.229 0.000 0.183 26 N C 1.770 177.218 175.510 -0.102 0.000 1.016 26 N CA 0.699 53.709 53.050 -0.067 0.000 0.866 26 N CB -0.198 38.261 38.487 -0.048 0.000 0.980 26 N HN 0.344 nan 8.380 nan 0.000 0.430 27 R N 0.442 120.889 120.500 -0.090 0.000 2.073 27 R HA 0.032 4.509 4.340 0.229 0.000 0.234 27 R C 2.143 178.266 176.300 -0.295 0.000 1.134 27 R CA 1.420 57.430 56.100 -0.149 0.000 0.952 27 R CB -0.328 29.927 30.300 -0.075 0.000 0.850 27 R HN 0.154 nan 8.270 nan 0.000 0.433 28 A N 1.025 123.672 122.820 -0.289 0.000 1.933 28 A HA -0.111 4.346 4.320 0.229 0.000 0.218 28 A C 2.160 179.507 177.584 -0.394 0.000 1.175 28 A CA 1.104 52.852 52.037 -0.481 0.000 0.628 28 A CB -0.487 18.132 19.000 -0.635 0.000 0.814 28 A HN 0.174 nan 8.150 nan 0.000 0.444 29 L N -1.182 119.889 121.223 -0.254 0.000 2.017 29 L HA -0.165 4.313 4.340 0.229 0.000 0.208 29 L C 2.556 179.303 176.870 -0.205 0.000 1.073 29 L CA 1.182 55.904 54.840 -0.197 0.000 0.745 29 L CB -0.479 41.483 42.059 -0.162 0.000 0.894 29 L HN 0.463 nan 8.230 nan 0.000 0.432 30 L N -0.255 120.834 121.223 -0.222 0.000 2.056 30 L HA -0.172 4.305 4.340 0.229 0.000 0.207 30 L C 2.273 178.933 176.870 -0.351 0.000 1.078 30 L CA 1.693 56.420 54.840 -0.189 0.000 0.749 30 L CB -0.435 41.534 42.059 -0.151 0.000 0.901 30 L HN 0.101 nan 8.230 nan 0.000 0.433 31 L N -0.674 120.171 121.223 -0.630 0.000 2.093 31 L HA -0.148 4.329 4.340 0.229 0.000 0.208 31 L C 2.651 179.043 176.870 -0.796 0.000 1.085 31 L CA 1.068 55.280 54.840 -1.047 0.000 0.755 31 L CB -1.026 39.976 42.059 -1.762 0.000 0.904 31 L HN 0.376 nan 8.230 nan 0.000 0.435 32 A N 0.267 122.770 122.820 -0.528 0.000 1.933 32 A HA -0.158 4.299 4.320 0.229 0.000 0.218 32 A C 2.549 180.104 177.584 -0.047 0.000 1.175 32 A CA 1.703 53.701 52.037 -0.065 0.000 0.628 32 A CB -0.548 18.462 19.000 0.017 0.000 0.814 32 A HN 0.404 nan 8.150 nan 0.000 0.444 33 A N -0.361 122.406 122.820 -0.089 0.000 1.898 33 A HA 0.012 4.469 4.320 0.229 0.000 0.216 33 A C 2.107 179.627 177.584 -0.106 0.000 1.181 33 A CA 1.459 53.487 52.037 -0.014 0.000 0.620 33 A CB -0.500 18.567 19.000 0.111 0.000 0.819 33 A HN 0.470 nan 8.150 nan 0.000 0.442 34 L N -0.803 120.297 121.223 -0.204 0.000 2.240 34 L HA 0.107 4.584 4.340 0.229 0.000 0.211 34 L C 1.689 178.536 176.870 -0.038 0.000 1.106 34 L CA 0.159 54.876 54.840 -0.205 0.000 0.793 34 L CB -0.553 41.381 42.059 -0.209 0.000 0.927 34 L HN 0.393 nan 8.230 nan 0.000 0.446 35 A N 0.219 123.043 122.820 0.006 0.000 2.346 35 A HA 0.358 4.815 4.320 0.229 0.000 0.252 35 A C 0.504 178.150 177.584 0.104 0.000 1.089 35 A CA -0.147 51.978 52.037 0.146 0.000 0.797 35 A CB 0.228 19.390 19.000 0.271 0.000 1.047 35 A HN 0.283 nan 8.150 nan 0.000 0.494 36 S N -0.157 115.611 115.700 0.114 0.000 2.562 36 S HA 0.688 5.296 4.470 0.229 0.000 0.275 36 S C 0.405 175.052 174.600 0.078 0.000 1.281 36 S CA 0.091 58.336 58.200 0.076 0.000 1.045 36 S CB 0.635 63.871 63.200 0.060 0.000 0.962 36 S HN 2.629 nan 8.310 nan 0.000 0.503 37 G N 1.327 110.163 108.800 0.061 0.000 2.663 37 G HA2 0.007 4.104 3.960 0.229 0.000 0.686 37 G HA3 0.007 4.104 3.960 0.229 0.000 0.686 37 G C -0.556 174.382 174.900 0.063 0.000 1.288 37 G CA -0.650 44.482 45.100 0.053 0.000 0.836 37 G HN 1.010 nan 8.290 nan 0.000 0.584 38 T N 1.706 116.293 114.554 0.054 0.000 2.767 38 T HA 0.619 5.106 4.350 0.229 0.000 0.288 38 T C 0.504 175.241 174.700 0.062 0.000 0.963 38 T CA 0.303 62.441 62.100 0.062 0.000 1.019 38 T CB 1.164 70.066 68.868 0.056 0.000 0.923 38 T HN 0.741 nan 8.240 nan 0.000 0.468 39 T N 4.712 119.315 114.554 0.080 0.000 2.799 39 T HA 0.333 4.821 4.350 0.229 0.000 0.286 39 T C 0.409 175.162 174.700 0.087 0.000 0.973 39 T CA -0.700 61.449 62.100 0.081 0.000 1.035 39 T CB 0.601 69.543 68.868 0.123 0.000 0.932 39 T HN 0.328 nan 8.240 nan 0.000 0.469 40 R N 3.308 123.862 120.500 0.090 0.000 2.346 40 R HA 0.321 4.799 4.340 0.229 0.000 0.309 40 R C -0.925 175.452 176.300 0.129 0.000 1.119 40 R CA -0.672 55.484 56.100 0.092 0.000 1.112 40 R CB 0.274 30.616 30.300 0.070 0.000 1.132 40 R HN 0.384 nan 8.270 nan 0.000 0.538 41 L N 2.036 123.339 121.223 0.134 0.000 2.326 41 L HA 0.343 4.820 4.340 0.229 0.000 0.278 41 L C 0.917 177.866 176.870 0.131 0.000 1.092 41 L CA 0.100 55.047 54.840 0.179 0.000 0.810 41 L CB 1.396 43.539 42.059 0.140 0.000 1.153 41 L HN 0.536 nan 8.230 nan 0.000 0.439 42 T N -1.457 113.178 114.554 0.136 0.000 2.906 42 T HA 0.458 4.945 4.350 0.229 0.000 0.295 42 T C 0.280 175.032 174.700 0.086 0.000 1.075 42 T CA -0.739 61.413 62.100 0.087 0.000 1.005 42 T CB 1.444 70.348 68.868 0.059 0.000 1.136 42 T HN 0.503 nan 8.240 nan 0.000 0.498 43 N N -0.802 117.934 118.700 0.059 0.000 2.741 43 N HA -0.148 4.729 4.740 0.229 0.000 0.250 43 N C -0.427 175.116 175.510 0.056 0.000 1.115 43 N CA 0.384 53.463 53.050 0.048 0.000 0.724 43 N CB -1.472 37.038 38.487 0.038 0.000 1.090 43 N HN 0.803 nan 8.380 nan 0.000 0.558 44 L N 0.454 121.713 121.223 0.061 0.000 2.485 44 L HA 0.265 4.742 4.340 0.229 0.000 0.275 44 L C 0.365 177.249 176.870 0.022 0.000 1.207 44 L CA -0.050 54.818 54.840 0.047 0.000 0.855 44 L CB 0.252 42.328 42.059 0.029 0.000 1.114 44 L HN 0.279 nan 8.230 nan 0.000 0.485 45 L N 4.322 125.551 121.223 0.010 0.000 2.367 45 L HA 0.234 4.712 4.340 0.229 0.000 0.275 45 L C -0.520 176.346 176.870 -0.006 0.000 1.129 45 L CA 0.240 55.077 54.840 -0.005 0.000 0.839 45 L CB 0.487 42.537 42.059 -0.014 0.000 1.133 45 L HN 0.692 nan 8.230 nan 0.000 0.453 46 D N 3.487 123.891 120.400 0.005 0.000 2.428 46 D HA 0.492 5.269 4.640 0.229 0.000 0.221 46 D C -0.794 175.514 176.300 0.014 0.000 1.123 46 D CA 0.200 54.205 54.000 0.008 0.000 0.869 46 D CB 0.521 41.336 40.800 0.025 0.000 1.032 46 D HN 0.686 nan 8.370 nan 0.000 0.506 47 S N 2.122 117.814 115.700 -0.013 0.000 2.643 47 S HA 0.303 4.910 4.470 0.229 0.000 0.270 47 S C 0.404 174.962 174.600 -0.070 0.000 1.166 47 S CA -0.810 57.382 58.200 -0.014 0.000 0.815 47 S CB 1.187 64.386 63.200 -0.002 0.000 1.139 47 S HN 0.108 nan 8.310 nan 0.000 0.472 48 D N 1.057 121.408 120.400 -0.082 0.000 2.123 48 D HA -0.082 4.696 4.640 0.229 0.000 0.196 48 D C 0.992 177.173 176.300 -0.198 0.000 0.992 48 D CA 1.584 55.476 54.000 -0.179 0.000 0.833 48 D CB -0.435 40.321 40.800 -0.074 0.000 0.954 48 D HN 0.599 nan 8.370 nan 0.000 0.455 49 D N 0.208 120.571 120.400 -0.063 0.000 2.144 49 D HA -0.098 4.679 4.640 0.229 0.000 0.199 49 D C 2.098 178.385 176.300 -0.022 0.000 0.984 49 D CA 0.396 54.398 54.000 0.003 0.000 0.834 49 D CB -0.037 40.746 40.800 -0.028 0.000 0.955 49 D HN 0.207 nan 8.370 nan 0.000 0.465 50 I N 0.216 120.750 120.570 -0.060 0.000 2.406 50 I HA -0.072 4.236 4.170 0.229 0.000 0.249 50 I C 2.374 178.440 176.117 -0.086 0.000 1.122 50 I CA 0.561 61.822 61.300 -0.065 0.000 1.431 50 I CB -0.965 36.999 38.000 -0.060 0.000 1.087 50 I HN 0.001 nan 8.210 nan 0.000 0.424 51 R N 0.369 120.791 120.500 -0.130 0.000 2.091 51 R HA -0.194 4.283 4.340 0.229 0.000 0.238 51 R C 2.426 178.663 176.300 -0.104 0.000 1.136 51 R CA 1.464 57.478 56.100 -0.143 0.000 0.959 51 R CB -0.190 29.984 30.300 -0.210 0.000 0.856 51 R HN 0.373 nan 8.270 nan 0.000 0.437 52 H N -0.095 118.984 119.070 0.014 0.000 2.387 52 H HA -0.132 4.561 4.556 0.228 0.000 0.299 52 H C 1.946 177.266 175.328 -0.014 0.000 1.090 52 H CA 1.793 57.854 56.048 0.023 0.000 1.332 52 H CB -0.277 29.488 29.762 0.005 0.000 1.386 52 H HN 0.247 nan 8.280 nan 0.000 0.516 53 M N 0.762 120.400 119.600 0.062 0.000 2.099 53 M HA -0.080 4.537 4.480 0.229 0.000 0.262 53 M C 2.132 178.409 176.300 -0.039 0.000 1.067 53 M CA 1.320 56.613 55.300 -0.012 0.000 1.124 53 M CB -0.670 31.901 32.600 -0.049 0.000 1.353 53 M HN 0.117 nan 8.290 nan 0.000 0.410 54 L N 0.174 121.354 121.223 -0.072 0.000 2.042 54 L HA -0.271 4.206 4.340 0.229 0.000 0.210 54 L C 2.135 179.047 176.870 0.070 0.000 1.076 54 L CA 1.251 56.020 54.840 -0.117 0.000 0.749 54 L CB -1.118 40.821 42.059 -0.200 0.000 0.893 54 L HN 0.370 nan 8.230 nan 0.000 0.432 55 N N 0.123 118.876 118.700 0.089 0.000 2.188 55 N HA -0.131 4.746 4.740 0.229 0.000 0.184 55 N C 1.864 177.427 175.510 0.088 0.000 1.018 55 N CA 1.460 54.584 53.050 0.122 0.000 0.858 55 N CB -0.340 38.231 38.487 0.142 0.000 0.989 55 N HN 0.322 nan 8.380 nan 0.000 0.426 56 A N 1.365 124.213 122.820 0.047 0.000 1.877 56 A HA -0.061 4.396 4.320 0.229 0.000 0.216 56 A C 2.343 179.887 177.584 -0.066 0.000 1.186 56 A CA 0.957 52.978 52.037 -0.026 0.000 0.620 56 A CB -0.822 18.133 19.000 -0.076 0.000 0.822 56 A HN 0.216 nan 8.150 nan 0.000 0.443 57 L N -0.656 120.549 121.223 -0.030 0.000 2.079 57 L HA -0.194 4.283 4.340 0.229 0.000 0.210 57 L C 2.798 179.730 176.870 0.104 0.000 1.081 57 L CA 1.786 56.636 54.840 0.016 0.000 0.752 57 L CB -1.153 40.946 42.059 0.067 0.000 0.896 57 L HN 0.362 nan 8.230 nan 0.000 0.433 58 T N -0.300 114.355 114.554 0.169 0.000 2.652 58 T HA -0.216 4.271 4.350 0.229 0.000 0.267 58 T C 1.916 176.654 174.700 0.063 0.000 1.039 58 T CA 1.379 63.559 62.100 0.133 0.000 1.153 58 T CB -0.130 68.817 68.868 0.130 0.000 0.863 58 T HN 0.290 nan 8.240 nan 0.000 0.428 59 K N 0.660 121.086 120.400 0.042 0.000 2.147 59 K HA 0.038 4.495 4.320 0.229 0.000 0.205 59 K C 1.979 178.591 176.600 0.020 0.000 1.049 59 K CA 0.906 57.211 56.287 0.029 0.000 0.936 59 K CB -0.300 32.218 32.500 0.030 0.000 0.722 59 K HN 0.342 nan 8.250 nan 0.000 0.446 60 L N -0.189 121.013 121.223 -0.036 0.000 2.610 60 L HA 0.039 4.516 4.340 0.229 0.000 0.232 60 L C 1.072 177.995 176.870 0.088 0.000 1.149 60 L CA 0.428 55.226 54.840 -0.071 0.000 0.872 60 L CB -0.066 41.691 42.059 -0.503 0.000 0.992 60 L HN 0.431 nan 8.230 nan 0.000 0.447 61 G N -0.239 108.615 108.800 0.091 0.000 2.141 61 G HA2 -0.226 3.871 3.960 0.229 0.000 0.231 61 G HA3 -0.226 3.871 3.960 0.229 0.000 0.231 61 G C 0.135 175.113 174.900 0.131 0.000 0.984 61 G CA -0.109 45.055 45.100 0.107 0.000 0.660 61 G HN 0.077 nan 8.290 nan 0.000 0.525 62 V N 1.473 121.485 119.914 0.163 0.000 2.530 62 V HA 0.343 4.601 4.120 0.229 0.000 0.282 62 V C 0.274 176.457 176.094 0.147 0.000 1.048 62 V CA -0.850 61.561 62.300 0.186 0.000 0.997 62 V CB 1.382 33.353 31.823 0.246 0.000 0.987 62 V HN 0.337 nan 8.190 nan 0.000 0.477 63 N N 4.683 123.450 118.700 0.112 0.000 2.414 63 N HA 0.404 5.282 4.740 0.229 0.000 0.256 63 N C -0.856 174.726 175.510 0.119 0.000 1.029 63 N CA -0.152 52.929 53.050 0.052 0.000 0.948 63 N CB 1.158 39.664 38.487 0.032 0.000 1.102 63 N HN 0.767 nan 8.380 nan 0.000 0.496 64 Y N -0.522 119.799 120.300 0.034 0.000 2.553 64 Y HA 0.624 5.313 4.550 0.231 0.000 0.347 64 Y C -0.922 174.994 175.900 0.027 0.000 1.019 64 Y CA -1.344 56.775 58.100 0.032 0.000 1.032 64 Y CB 1.411 39.890 38.460 0.032 0.000 1.284 64 Y HN 0.153 nan 8.280 nan 0.000 0.466 65 R N 2.995 123.632 120.500 0.229 0.000 2.409 65 R HA 0.559 5.036 4.340 0.229 0.000 0.313 65 R C -1.910 174.544 176.300 0.256 0.000 0.953 65 R CA -0.930 55.251 56.100 0.136 0.000 0.849 65 R CB 2.035 32.376 30.300 0.068 0.000 1.171 65 R HN 0.733 nan 8.270 nan 0.000 0.458 66 L N 2.664 124.048 121.223 0.269 0.000 2.296 66 L HA 0.365 4.843 4.340 0.229 0.000 0.286 66 L C 0.173 177.116 176.870 0.122 0.000 1.023 66 L CA -0.085 54.888 54.840 0.222 0.000 0.812 66 L CB 1.765 44.006 42.059 0.303 0.000 1.223 66 L HN 0.738 nan 8.230 nan 0.000 0.421 67 S N 3.623 119.377 115.700 0.091 0.000 2.580 67 S HA 0.307 4.914 4.470 0.229 0.000 0.266 67 S C 1.429 176.063 174.600 0.057 0.000 1.354 67 S CA -0.003 58.235 58.200 0.064 0.000 1.008 67 S CB 0.797 64.030 63.200 0.055 0.000 0.898 67 S HN 0.954 nan 8.310 nan 0.000 0.555 68 A N 1.412 124.258 122.820 0.045 0.000 1.940 68 A HA -0.156 4.302 4.320 0.229 0.000 0.219 68 A C 1.733 179.341 177.584 0.039 0.000 1.176 68 A CA 1.861 53.922 52.037 0.039 0.000 0.631 68 A CB -1.201 17.817 19.000 0.031 0.000 0.814 68 A HN 1.010 nan 8.150 nan 0.000 0.446 69 D N -1.811 118.612 120.400 0.039 0.000 2.349 69 D HA -0.014 4.763 4.640 0.229 0.000 0.224 69 D C 0.592 176.916 176.300 0.041 0.000 1.029 69 D CA 0.574 54.597 54.000 0.038 0.000 0.879 69 D CB -0.424 40.398 40.800 0.035 0.000 0.906 69 D HN 0.498 nan 8.370 nan 0.000 0.528 70 K N -1.619 118.808 120.400 0.045 0.000 3.341 70 K HA -0.193 4.264 4.320 0.229 0.000 0.305 70 K C 0.784 177.405 176.600 0.035 0.000 1.270 70 K CA 1.325 57.638 56.287 0.043 0.000 0.897 70 K CB -2.455 30.068 32.500 0.037 0.000 1.264 70 K HN 0.515 nan 8.250 nan 0.000 0.468 71 T N -4.276 110.301 114.554 0.039 0.000 2.985 71 T HA 0.085 4.572 4.350 0.229 0.000 0.254 71 T C 0.543 175.271 174.700 0.046 0.000 1.021 71 T CA 0.097 62.219 62.100 0.037 0.000 0.957 71 T CB 0.608 69.497 68.868 0.036 0.000 1.047 71 T HN 0.028 nan 8.240 nan 0.000 0.511 72 T N 1.689 116.273 114.554 0.051 0.000 2.779 72 T HA 0.615 5.102 4.350 0.229 0.000 0.280 72 T C -1.191 173.550 174.700 0.069 0.000 0.987 72 T CA -0.585 61.551 62.100 0.059 0.000 0.966 72 T CB 1.184 70.085 68.868 0.055 0.000 0.933 72 T HN 0.420 nan 8.240 nan 0.000 0.442 73 C N 4.101 123.444 119.300 0.072 0.000 2.551 73 C HA 0.591 5.188 4.460 0.229 0.000 0.332 73 C C -1.191 173.854 174.990 0.093 0.000 1.139 73 C CA -0.693 58.375 59.018 0.084 0.000 1.328 73 C CB 0.516 28.270 27.740 0.023 0.000 1.903 73 C HN 0.935 nan 8.230 nan 0.000 0.459 74 E N 3.390 123.662 120.200 0.121 0.000 2.113 74 E HA 0.538 5.025 4.350 0.229 0.000 0.273 74 E C -0.801 175.885 176.600 0.143 0.000 0.924 74 E CA -0.226 56.241 56.400 0.111 0.000 0.764 74 E CB 1.610 31.366 29.700 0.093 0.000 1.104 74 E HN 0.500 nan 8.360 nan 0.000 0.406 75 V N 3.090 123.075 119.914 0.119 0.000 2.384 75 V HA 0.187 4.444 4.120 0.229 0.000 0.287 75 V C 0.068 176.228 176.094 0.110 0.000 1.020 75 V CA -0.829 61.550 62.300 0.133 0.000 0.850 75 V CB 1.423 33.296 31.823 0.082 0.000 0.987 75 V HN 0.666 nan 8.190 nan 0.000 0.436 76 E N 4.046 124.314 120.200 0.114 0.000 2.129 76 E HA 0.399 4.886 4.350 0.229 0.000 0.283 76 E C 0.558 177.208 176.600 0.083 0.000 1.080 76 E CA -0.344 56.108 56.400 0.086 0.000 0.867 76 E CB 0.845 30.590 29.700 0.075 0.000 1.056 76 E HN 0.846 nan 8.360 nan 0.000 0.404 77 G N 3.907 112.750 108.800 0.073 0.000 2.483 77 G HA2 0.096 4.194 3.960 0.229 0.000 0.248 77 G HA3 0.096 4.194 3.960 0.229 0.000 0.248 77 G C 0.723 175.650 174.900 0.045 0.000 1.248 77 G CA -0.477 44.658 45.100 0.059 0.000 0.838 77 G HN 0.703 nan 8.290 nan 0.000 0.566 78 L N 1.726 122.961 121.223 0.021 0.000 2.341 78 L HA 0.134 4.611 4.340 0.229 0.000 0.214 78 L C 2.344 179.216 176.870 0.003 0.000 1.115 78 L CA 0.762 55.609 54.840 0.011 0.000 0.820 78 L CB -0.207 41.836 42.059 -0.027 0.000 0.944 78 L HN 0.889 nan 8.230 nan 0.000 0.452 79 G N 0.718 109.520 108.800 0.003 0.000 2.168 79 G HA2 -0.281 3.816 3.960 0.229 0.000 0.257 79 G HA3 -0.281 3.816 3.960 0.229 0.000 0.257 79 G C 0.116 175.013 174.900 -0.005 0.000 0.997 79 G CA 0.810 45.919 45.100 0.016 0.000 0.708 79 G HN 0.568 nan 8.290 nan 0.000 0.520 80 Q N -2.839 116.933 119.800 -0.046 0.000 2.973 80 Q HA 0.706 5.183 4.340 0.229 0.000 0.313 80 Q C -0.074 175.824 176.000 -0.170 0.000 0.860 80 Q CA -0.555 55.208 55.803 -0.067 0.000 0.780 80 Q CB 0.081 28.803 28.738 -0.026 0.000 1.485 80 Q HN 1.522 nan 8.270 nan 0.000 0.453 81 A N 0.379 123.101 122.820 -0.163 0.000 2.366 81 A HA 0.525 4.982 4.320 0.229 0.000 0.250 81 A C -0.609 176.843 177.584 -0.220 0.000 1.099 81 A CA -0.271 51.611 52.037 -0.258 0.000 0.794 81 A CB -0.270 18.661 19.000 -0.115 0.000 1.056 81 A HN 0.395 nan 8.150 nan 0.000 0.499 82 F N -0.197 119.772 119.950 0.032 0.000 2.506 82 F HA 0.305 4.969 4.527 0.228 0.000 0.351 82 F C 0.915 176.811 175.800 0.160 0.000 1.136 82 F CA 1.245 59.294 58.000 0.082 0.000 1.298 82 F CB 0.372 39.394 39.000 0.037 0.000 1.145 82 F HN 0.628 nan 8.300 nan 0.000 0.593 83 H N 0.680 119.916 119.070 0.276 0.000 3.078 83 H HA 0.418 5.111 4.556 0.229 0.000 0.319 83 H C -1.056 174.374 175.328 0.169 0.000 0.995 83 H CA -0.599 55.558 56.048 0.182 0.000 1.417 83 H CB 0.796 30.622 29.762 0.107 0.000 1.598 83 H HN 0.744 nan 8.280 nan 0.000 0.515 84 T N 0.963 115.776 114.554 0.430 0.000 2.916 84 T HA 0.261 4.748 4.350 0.229 0.000 0.292 84 T C 0.859 175.659 174.700 0.166 0.000 1.055 84 T CA -0.257 61.984 62.100 0.235 0.000 1.009 84 T CB 1.933 70.933 68.868 0.221 0.000 1.118 84 T HN 0.532 nan 8.240 nan 0.000 0.497 85 T N -2.031 112.565 114.554 0.070 0.000 3.043 85 T HA 0.279 4.767 4.350 0.229 0.000 0.272 85 T C 0.115 174.812 174.700 -0.005 0.000 0.990 85 T CA -0.334 61.788 62.100 0.037 0.000 0.897 85 T CB 0.216 69.095 68.868 0.017 0.000 1.111 85 T HN 0.525 nan 8.240 nan 0.000 0.529 86 Q N 1.671 121.460 119.800 -0.019 0.000 2.377 86 Q HA 0.510 4.987 4.340 0.229 0.000 0.271 86 Q C -3.070 172.888 176.000 -0.070 0.000 1.077 86 Q CA -2.471 53.312 55.803 -0.034 0.000 0.820 86 Q CB 1.974 30.703 28.738 -0.015 0.000 1.347 86 Q HN 0.111 nan 8.270 nan 0.000 0.444 87 P HA 0.167 nan 4.420 nan 0.000 0.268 87 P C -0.679 176.588 177.300 -0.055 0.000 1.204 87 P CA 0.206 63.242 63.100 -0.107 0.000 0.768 87 P CB 0.469 32.123 31.700 -0.075 0.000 0.842 88 L N 2.422 123.618 121.223 -0.045 0.000 2.354 88 L HA 0.445 4.922 4.340 0.229 0.000 0.269 88 L C 0.422 177.335 176.870 0.071 0.000 1.005 88 L CA -0.669 54.196 54.840 0.042 0.000 0.819 88 L CB 2.025 44.154 42.059 0.117 0.000 1.311 88 L HN 0.257 nan 8.230 nan 0.000 0.423 89 E N 3.316 123.558 120.200 0.070 0.000 2.133 89 E HA 0.484 4.971 4.350 0.229 0.000 0.274 89 E C -1.284 175.373 176.600 0.094 0.000 0.930 89 E CA -0.457 55.992 56.400 0.081 0.000 0.770 89 E CB 1.922 31.666 29.700 0.073 0.000 1.104 89 E HN 0.364 nan 8.360 nan 0.000 0.403 90 L N 4.317 125.592 121.223 0.086 0.000 2.277 90 L HA 0.398 4.875 4.340 0.229 0.000 0.284 90 L C -0.612 176.300 176.870 0.069 0.000 1.028 90 L CA -0.791 54.088 54.840 0.065 0.000 0.835 90 L CB 0.447 42.506 42.059 0.000 0.000 1.215 90 L HN 0.488 nan 8.230 nan 0.000 0.425 91 F N 4.828 124.758 119.950 -0.034 0.000 2.421 91 F HA 0.350 5.015 4.527 0.230 0.000 0.358 91 F C 0.394 176.088 175.800 -0.177 0.000 1.115 91 F CA -0.237 57.713 58.000 -0.083 0.000 1.160 91 F CB 0.663 39.629 39.000 -0.057 0.000 1.123 91 F HN 0.358 nan 8.300 nan 0.000 0.508 92 L N 6.720 127.495 121.223 -0.747 0.000 3.066 92 L HA 0.328 4.805 4.340 0.229 0.000 0.265 92 L C 1.304 177.638 176.870 -0.894 0.000 1.232 92 L CA 0.135 54.617 54.840 -0.597 0.000 1.031 92 L CB -0.512 41.367 42.059 -0.301 0.000 1.379 92 L HN 1.015 nan 8.230 nan 0.000 0.563 93 G N 1.867 109.776 108.800 -1.485 0.000 2.622 93 G HA2 -0.430 3.667 3.960 0.229 0.000 0.307 93 G HA3 -0.430 3.667 3.960 0.229 0.000 0.307 93 G C 0.449 175.078 174.900 -0.452 0.000 1.226 93 G CA 0.736 45.295 45.100 -0.903 0.000 0.997 93 G HN 0.444 nan 8.290 nan 0.000 0.551 94 N N 1.312 119.895 118.700 -0.194 0.000 2.497 94 N HA 0.549 5.426 4.740 0.229 0.000 0.284 94 N C 0.219 175.682 175.510 -0.079 0.000 1.459 94 N CA 0.888 53.868 53.050 -0.117 0.000 0.899 94 N CB 0.180 38.636 38.487 -0.052 0.000 1.316 94 N HN 1.056 nan 8.380 nan 0.000 0.500 95 A N -0.328 122.439 122.820 -0.088 0.000 2.506 95 A HA 0.545 5.002 4.320 0.229 0.000 0.320 95 A C 1.501 179.051 177.584 -0.057 0.000 1.424 95 A CA -0.206 51.803 52.037 -0.045 0.000 1.044 95 A CB -0.279 18.726 19.000 0.008 0.000 1.140 95 A HN 0.327 nan 8.150 nan 0.000 0.538 96 G N 1.594 110.363 108.800 -0.053 0.000 2.442 96 G HA2 -0.242 3.855 3.960 0.229 0.000 0.219 96 G HA3 -0.242 3.855 3.960 0.229 0.000 0.219 96 G C 1.466 176.336 174.900 -0.049 0.000 1.141 96 G CA 1.683 46.755 45.100 -0.047 0.000 0.763 96 G HN 0.898 nan 8.290 nan 0.000 0.554 97 T N -1.970 112.551 114.554 -0.056 0.000 3.113 97 T HA 0.477 4.964 4.350 0.229 0.000 0.263 97 T C 2.105 176.779 174.700 -0.042 0.000 1.143 97 T CA 1.320 63.390 62.100 -0.050 0.000 1.090 97 T CB 0.211 69.051 68.868 -0.047 0.000 0.922 97 T HN 0.306 nan 8.240 nan 0.000 0.521 98 A N 1.192 123.987 122.820 -0.041 0.000 1.938 98 A HA 0.434 4.891 4.320 0.229 0.000 0.207 98 A C 2.144 179.697 177.584 -0.052 0.000 1.292 98 A CA 0.829 52.839 52.037 -0.046 0.000 0.700 98 A CB -0.600 18.380 19.000 -0.035 0.000 0.947 98 A HN 0.416 nan 8.150 nan 0.000 0.476 99 M N 0.080 119.649 119.600 -0.053 0.000 2.065 99 M HA -0.120 4.497 4.480 0.229 0.000 0.259 99 M C 1.951 178.247 176.300 -0.006 0.000 1.069 99 M CA 1.818 57.092 55.300 -0.043 0.000 1.110 99 M CB -0.435 32.141 32.600 -0.040 0.000 1.328 99 M HN 0.276 nan 8.290 nan 0.000 0.405 100 R N -0.185 120.330 120.500 0.024 0.000 2.062 100 R HA -0.010 4.467 4.340 0.229 0.000 0.231 100 R C -0.517 175.808 176.300 0.041 0.000 1.136 100 R CA 1.963 58.111 56.100 0.080 0.000 0.948 100 R CB -2.355 28.023 30.300 0.130 0.000 0.845 100 R HN 0.331 nan 8.270 nan 0.000 0.430 101 P HA -0.098 nan 4.420 nan 0.000 0.217 101 P C 0.892 178.173 177.300 -0.031 0.000 1.150 101 P CA 1.159 64.251 63.100 -0.014 0.000 0.832 101 P CB 0.065 31.745 31.700 -0.033 0.000 0.787 102 L N -1.299 119.896 121.223 -0.046 0.000 2.156 102 L HA -0.088 4.389 4.340 0.229 0.000 0.208 102 L C 2.444 179.260 176.870 -0.090 0.000 1.095 102 L CA 1.141 55.934 54.840 -0.078 0.000 0.770 102 L CB -1.076 40.910 42.059 -0.122 0.000 0.914 102 L HN -0.055 nan 8.230 nan 0.000 0.439 103 A N 0.312 123.096 122.820 -0.060 0.000 1.908 103 A HA -0.227 4.230 4.320 0.229 0.000 0.218 103 A C 2.517 180.062 177.584 -0.066 0.000 1.181 103 A CA 1.986 53.990 52.037 -0.055 0.000 0.627 103 A CB -0.628 18.360 19.000 -0.021 0.000 0.818 103 A HN 0.411 nan 8.150 nan 0.000 0.445 104 A N -0.399 122.382 122.820 -0.064 0.000 1.854 104 A HA 0.266 4.723 4.320 0.229 0.000 0.214 104 A C 2.518 180.030 177.584 -0.120 0.000 1.192 104 A CA 1.887 53.850 52.037 -0.123 0.000 0.611 104 A CB -1.060 17.849 19.000 -0.150 0.000 0.832 104 A HN 1.072 nan 8.150 nan 0.000 0.442 105 A N -0.327 122.451 122.820 -0.071 0.000 1.972 105 A HA 0.014 4.472 4.320 0.229 0.000 0.219 105 A C 2.051 179.643 177.584 0.013 0.000 1.169 105 A CA 1.356 53.381 52.037 -0.020 0.000 0.635 105 A CB -0.592 18.449 19.000 0.068 0.000 0.810 105 A HN 0.461 nan 8.150 nan 0.000 0.446 106 L N -0.834 120.352 121.223 -0.062 0.000 2.362 106 L HA -0.174 4.303 4.340 0.229 0.000 0.219 106 L C 2.174 179.030 176.870 -0.023 0.000 1.134 106 L CA 0.412 55.154 54.840 -0.164 0.000 0.807 106 L CB -0.509 41.245 42.059 -0.509 0.000 0.927 106 L HN 0.466 nan 8.230 nan 0.000 0.447 107 C N -0.378 118.905 119.300 -0.029 0.000 2.448 107 C HA -0.054 4.544 4.460 0.229 0.000 0.280 107 C C 2.577 177.563 174.990 -0.007 0.000 1.398 107 C CA 0.186 59.199 59.018 -0.009 0.000 1.774 107 C CB -0.735 26.970 27.740 -0.059 0.000 1.888 107 C HN 0.470 nan 8.230 nan 0.000 0.519 108 L N 0.378 121.588 121.223 -0.021 0.000 2.217 108 L HA 0.077 4.554 4.340 0.229 0.000 0.211 108 L C 1.905 178.766 176.870 -0.014 0.000 1.107 108 L CA 1.219 56.039 54.840 -0.034 0.000 0.783 108 L CB -0.676 41.348 42.059 -0.059 0.000 0.919 108 L HN 0.522 nan 8.230 nan 0.000 0.442 109 G N -1.608 107.212 108.800 0.033 0.000 3.019 109 G HA2 0.358 4.455 3.960 0.229 0.000 0.152 109 G HA3 0.358 4.455 3.960 0.229 0.000 0.152 109 G C -1.021 173.887 174.900 0.013 0.000 1.320 109 G CA -0.243 44.873 45.100 0.027 0.000 1.013 109 G HN 0.033 nan 8.290 nan 0.000 0.593 110 Q N -0.979 118.813 119.800 -0.014 0.000 2.337 110 Q HA 0.552 5.030 4.340 0.229 0.000 0.270 110 Q C -0.438 175.608 176.000 0.076 0.000 1.043 110 Q CA -0.161 55.597 55.803 -0.074 0.000 0.794 110 Q CB 1.802 30.307 28.738 -0.388 0.000 1.281 110 Q HN 1.194 nan 8.270 nan 0.000 0.446 111 G N 2.155 110.958 108.800 0.004 0.000 2.356 111 G HA2 0.134 4.231 3.960 0.229 0.000 0.300 111 G HA3 0.134 4.231 3.960 0.229 0.000 0.300 111 G C -2.186 172.388 174.900 -0.543 0.000 1.331 111 G CA -0.719 44.243 45.100 -0.230 0.000 0.905 111 G HN 0.540 nan 8.290 nan 0.000 0.587 112 D N -0.418 119.454 120.400 -0.880 0.000 2.593 112 D HA 0.666 5.444 4.640 0.229 0.000 0.251 112 D C -1.414 174.386 176.300 -0.833 0.000 1.140 112 D CA -0.237 53.385 54.000 -0.630 0.000 0.855 112 D CB 1.210 41.837 40.800 -0.289 0.000 1.267 112 D HN 0.359 nan 8.370 nan 0.000 0.532 113 Y N 1.069 121.361 120.300 -0.013 0.000 2.492 113 Y HA 0.531 5.220 4.550 0.230 0.000 0.346 113 Y C -0.241 175.648 175.900 -0.019 0.000 0.997 113 Y CA -1.149 56.939 58.100 -0.021 0.000 1.025 113 Y CB 2.054 40.493 38.460 -0.035 0.000 1.263 113 Y HN 0.003 nan 8.280 nan 0.000 0.454 114 V N 4.435 124.430 119.914 0.135 0.000 2.384 114 V HA 0.408 4.665 4.120 0.229 0.000 0.287 114 V C -0.855 175.283 176.094 0.074 0.000 1.020 114 V CA -0.684 61.666 62.300 0.083 0.000 0.850 114 V CB 1.342 33.199 31.823 0.057 0.000 0.987 114 V HN 0.478 nan 8.190 nan 0.000 0.436 115 L N 5.074 126.323 121.223 0.043 0.000 2.272 115 L HA 0.751 5.228 4.340 0.229 0.000 0.289 115 L C 0.275 177.136 176.870 -0.014 0.000 1.032 115 L CA 0.747 55.586 54.840 -0.001 0.000 0.810 115 L CB 1.540 43.585 42.059 -0.023 0.000 1.205 115 L HN 0.778 nan 8.230 nan 0.000 0.422 116 T N 1.059 115.580 114.554 -0.055 0.000 2.654 116 T HA 0.945 5.432 4.350 0.229 0.000 0.289 116 T C -0.463 174.059 174.700 -0.298 0.000 1.062 116 T CA 0.045 62.096 62.100 -0.083 0.000 1.041 116 T CB 1.773 70.651 68.868 0.016 0.000 1.417 116 T HN 0.768 nan 8.240 nan 0.000 0.510 117 G N 0.025 108.601 108.800 -0.374 0.000 2.435 117 G HA2 0.452 4.549 3.960 0.229 0.000 0.296 117 G HA3 0.452 4.549 3.960 0.229 0.000 0.296 117 G C -1.474 173.175 174.900 -0.418 0.000 1.240 117 G CA -0.670 43.910 45.100 -0.867 0.000 0.872 117 G HN 0.754 nan 8.290 nan 0.000 0.480 118 E N 0.739 120.737 120.200 -0.337 0.000 2.409 118 E HA 0.218 4.705 4.350 0.229 0.000 0.257 118 E C -1.482 175.111 176.600 -0.011 0.000 1.150 118 E CA -1.243 55.151 56.400 -0.010 0.000 0.942 118 E CB 1.158 30.868 29.700 0.017 0.000 0.979 118 E HN 0.078 nan 8.360 nan 0.000 0.447 119 P HA -0.216 nan 4.420 nan 0.000 0.216 119 P C 1.192 178.486 177.300 -0.010 0.000 1.153 119 P CA 1.357 64.461 63.100 0.008 0.000 0.858 119 P CB 0.173 31.882 31.700 0.014 0.000 0.789 120 R N -0.583 119.914 120.500 -0.005 0.000 2.096 120 R HA -0.115 4.363 4.340 0.229 0.000 0.235 120 R C 2.073 178.372 176.300 -0.002 0.000 1.127 120 R CA 1.538 57.636 56.100 -0.004 0.000 0.968 120 R CB -1.514 28.791 30.300 0.008 0.000 0.861 120 R HN 0.055 nan 8.270 nan 0.000 0.440 121 M N 0.772 120.359 119.600 -0.022 0.000 2.213 121 M HA -0.074 4.543 4.480 0.229 0.000 0.263 121 M C 1.185 177.506 176.300 0.035 0.000 1.062 121 M CA 1.789 57.079 55.300 -0.016 0.000 1.105 121 M CB -0.073 32.470 32.600 -0.095 0.000 1.385 121 M HN 0.077 nan 8.290 nan 0.000 0.417 122 K N -0.198 120.211 120.400 0.015 0.000 2.442 122 K HA -0.091 4.366 4.320 0.229 0.000 0.198 122 K C 1.144 177.743 176.600 -0.003 0.000 1.042 122 K CA 1.072 57.381 56.287 0.036 0.000 0.958 122 K CB -0.130 32.368 32.500 -0.002 0.000 0.766 122 K HN 0.565 nan 8.250 nan 0.000 0.474 123 E N 0.444 120.632 120.200 -0.020 0.000 2.474 123 E HA 0.049 4.537 4.350 0.229 0.000 0.195 123 E C -0.114 176.599 176.600 0.188 0.000 1.039 123 E CA -0.048 56.282 56.400 -0.117 0.000 0.881 123 E CB 0.498 30.143 29.700 -0.090 0.000 0.970 123 E HN 0.137 nan 8.360 nan 0.000 0.486 124 R N 2.281 122.972 120.500 0.320 0.000 2.393 124 R HA 0.268 4.745 4.340 0.229 0.000 0.310 124 R C -2.482 174.009 176.300 0.317 0.000 0.968 124 R CA -2.128 54.149 56.100 0.295 0.000 0.867 124 R CB 1.025 31.412 30.300 0.146 0.000 1.124 124 R HN -0.064 nan 8.270 nan 0.000 0.450 125 P HA 0.034 nan 4.420 nan 0.000 0.271 125 P C -0.195 177.070 177.300 -0.059 0.000 1.218 125 P CA 0.255 63.223 63.100 -0.220 0.000 0.780 125 P CB 1.092 32.711 31.700 -0.136 0.000 0.901 126 I N 0.489 120.865 120.570 -0.324 0.000 4.665 126 I HA 0.172 4.480 4.170 0.229 0.000 0.360 126 I C 1.785 177.621 176.117 -0.468 0.000 1.259 126 I CA 0.148 61.267 61.300 -0.302 0.000 1.301 126 I CB 0.176 38.158 38.000 -0.030 0.000 1.746 126 I HN 0.393 nan 8.210 nan 0.000 0.598 127 G N 0.194 108.703 108.800 -0.484 0.000 2.442 127 G HA2 -0.259 3.838 3.960 0.229 0.000 0.219 127 G HA3 -0.259 3.838 3.960 0.229 0.000 0.219 127 G C 1.173 175.915 174.900 -0.263 0.000 1.141 127 G CA 1.377 46.309 45.100 -0.280 0.000 0.763 127 G HN 0.534 nan 8.290 nan 0.000 0.554 128 H N -0.844 117.918 119.070 -0.512 0.000 2.387 128 H HA -0.047 4.646 4.556 0.228 0.000 0.299 128 H C 2.417 177.516 175.328 -0.381 0.000 1.099 128 H CA 0.819 56.617 56.048 -0.417 0.000 1.315 128 H CB 0.077 29.615 29.762 -0.374 0.000 1.380 128 H HN 0.315 nan 8.280 nan 0.000 0.513 129 L N 0.502 121.418 121.223 -0.512 0.000 2.044 129 L HA -0.113 4.364 4.340 0.229 0.000 0.205 129 L C 2.214 179.067 176.870 -0.029 0.000 1.075 129 L CA 1.128 55.876 54.840 -0.153 0.000 0.747 129 L CB -0.552 41.440 42.059 -0.111 0.000 0.903 129 L HN 0.040 nan 8.230 nan 0.000 0.435 130 V N 0.317 120.182 119.914 -0.081 0.000 2.332 130 V HA -0.322 3.935 4.120 0.229 0.000 0.248 130 V C 2.323 178.421 176.094 0.006 0.000 1.055 130 V CA 2.004 64.278 62.300 -0.042 0.000 1.038 130 V CB -0.907 30.872 31.823 -0.073 0.000 0.651 130 V HN 0.471 nan 8.190 nan 0.000 0.450 131 D N 0.406 120.817 120.400 0.019 0.000 2.123 131 D HA -0.149 4.629 4.640 0.229 0.000 0.196 131 D C 2.225 178.553 176.300 0.047 0.000 0.992 131 D CA 1.765 55.787 54.000 0.036 0.000 0.833 131 D CB -0.351 40.471 40.800 0.037 0.000 0.954 131 D HN 0.470 nan 8.370 nan 0.000 0.455 132 A N 0.574 123.433 122.820 0.064 0.000 1.898 132 A HA -0.089 4.368 4.320 0.229 0.000 0.216 132 A C 2.428 180.180 177.584 0.280 0.000 1.181 132 A CA 0.802 52.891 52.037 0.087 0.000 0.620 132 A CB -0.773 18.234 19.000 0.012 0.000 0.819 132 A HN 0.187 nan 8.150 nan 0.000 0.442 133 L N -0.966 120.442 121.223 0.308 0.000 2.042 133 L HA -0.217 4.260 4.340 0.229 0.000 0.210 133 L C 2.848 179.791 176.870 0.122 0.000 1.076 133 L CA 1.631 56.607 54.840 0.226 0.000 0.749 133 L CB -0.480 41.614 42.059 0.059 0.000 0.893 133 L HN 0.339 nan 8.230 nan 0.000 0.432 134 R N -0.371 120.171 120.500 0.071 0.000 2.096 134 R HA -0.185 4.292 4.340 0.229 0.000 0.235 134 R C 2.324 178.657 176.300 0.054 0.000 1.127 134 R CA 1.280 57.403 56.100 0.039 0.000 0.968 134 R CB -0.283 30.027 30.300 0.017 0.000 0.861 134 R HN 0.489 nan 8.270 nan 0.000 0.440 135 Q N -0.237 119.605 119.800 0.070 0.000 2.181 135 Q HA -0.102 4.376 4.340 0.229 0.000 0.205 135 Q C 1.542 177.588 176.000 0.077 0.000 0.980 135 Q CA 1.521 57.359 55.803 0.058 0.000 0.862 135 Q CB 0.021 28.782 28.738 0.039 0.000 0.905 135 Q HN 0.326 nan 8.270 nan 0.000 0.429 136 A N -0.460 122.437 122.820 0.128 0.000 2.337 136 A HA 0.403 4.860 4.320 0.229 0.000 0.227 136 A C 1.208 178.834 177.584 0.071 0.000 1.259 136 A CA 0.591 52.708 52.037 0.133 0.000 0.870 136 A CB -0.137 19.014 19.000 0.252 0.000 0.927 136 A HN 0.428 nan 8.150 nan 0.000 0.497 137 G N -1.961 106.870 108.800 0.050 0.000 2.159 137 G HA2 0.116 4.213 3.960 0.229 0.000 0.227 137 G HA3 0.116 4.213 3.960 0.229 0.000 0.227 137 G C 0.479 175.387 174.900 0.013 0.000 0.986 137 G CA 0.126 45.242 45.100 0.026 0.000 0.651 137 G HN 1.549 nan 8.290 nan 0.000 0.523 138 A N -0.471 122.356 122.820 0.013 0.000 2.406 138 A HA 0.643 5.101 4.320 0.229 0.000 0.243 138 A C 0.515 178.091 177.584 -0.014 0.000 1.082 138 A CA 0.912 52.945 52.037 -0.005 0.000 0.786 138 A CB 0.625 19.616 19.000 -0.015 0.000 1.029 138 A HN 1.048 nan 8.150 nan 0.000 0.495 139 Q N 0.862 120.651 119.800 -0.017 0.000 2.425 139 Q HA 0.635 5.113 4.340 0.229 0.000 0.254 139 Q C -1.481 174.493 176.000 -0.043 0.000 1.032 139 Q CA 0.290 56.078 55.803 -0.025 0.000 0.798 139 Q CB 0.101 28.831 28.738 -0.012 0.000 1.210 139 Q HN 0.522 nan 8.270 nan 0.000 0.491 140 I N 2.426 122.944 120.570 -0.085 0.000 2.534 140 I HA 0.403 4.710 4.170 0.229 0.000 0.288 140 I C -0.602 175.387 176.117 -0.213 0.000 1.077 140 I CA -0.758 60.453 61.300 -0.149 0.000 1.051 140 I CB 2.364 40.242 38.000 -0.204 0.000 1.234 140 I HN 0.531 nan 8.210 nan 0.000 0.425 141 E N 5.295 125.383 120.200 -0.186 0.000 2.187 141 E HA 0.388 4.876 4.350 0.229 0.000 0.268 141 E C -1.637 174.859 176.600 -0.173 0.000 0.896 141 E CA -0.734 55.575 56.400 -0.152 0.000 0.766 141 E CB 1.393 31.067 29.700 -0.044 0.000 1.142 141 E HN 0.388 nan 8.360 nan 0.000 0.408 142 Y N 4.272 124.583 120.300 0.018 0.000 2.436 142 Y HA 0.088 4.775 4.550 0.228 0.000 0.343 142 Y C 1.058 176.977 175.900 0.031 0.000 1.008 142 Y CA -0.039 58.078 58.100 0.028 0.000 1.241 142 Y CB 0.642 39.122 38.460 0.034 0.000 1.153 142 Y HN 0.582 nan 8.280 nan 0.000 0.521 143 L N 1.588 122.914 121.223 0.172 0.000 2.341 143 L HA -0.018 4.459 4.340 0.229 0.000 0.214 143 L C 1.273 178.203 176.870 0.099 0.000 1.115 143 L CA 1.240 56.144 54.840 0.107 0.000 0.820 143 L CB 0.087 42.191 42.059 0.076 0.000 0.944 143 L HN 0.708 nan 8.230 nan 0.000 0.452 144 E N -1.642 118.629 120.200 0.118 0.000 2.713 144 E HA 0.116 4.603 4.350 0.229 0.000 0.201 144 E C 0.431 177.067 176.600 0.059 0.000 0.935 144 E CA -0.062 56.382 56.400 0.073 0.000 1.273 144 E CB 0.922 30.653 29.700 0.052 0.000 1.221 144 E HN 0.125 nan 8.360 nan 0.000 0.547 145 Q N 1.245 121.091 119.800 0.077 0.000 2.305 145 Q HA 0.128 4.605 4.340 0.229 0.000 0.271 145 Q C -1.265 174.708 176.000 -0.046 0.000 1.046 145 Q CA -0.487 55.339 55.803 0.038 0.000 0.798 145 Q CB 1.794 30.537 28.738 0.008 0.000 1.286 145 Q HN -0.084 nan 8.270 nan 0.000 0.435 146 E N 3.025 123.125 120.200 -0.167 0.000 2.529 146 E HA -0.093 4.394 4.350 0.229 0.000 0.259 146 E C -0.252 175.949 176.600 -0.666 0.000 0.966 146 E CA 0.818 56.874 56.400 -0.572 0.000 0.937 146 E CB 0.281 29.823 29.700 -0.264 0.000 0.923 146 E HN 0.710 nan 8.360 nan 0.000 0.468 147 N N 1.062 118.857 118.700 -1.509 0.000 2.979 147 N HA -0.197 4.680 4.740 0.229 0.000 0.234 147 N C -0.854 174.108 175.510 -0.912 0.000 0.938 147 N CA 0.935 53.419 53.050 -0.943 0.000 0.961 147 N CB -1.304 36.759 38.487 -0.707 0.000 1.089 147 N HN 0.271 nan 8.380 nan 0.000 0.576 148 F N -0.066 119.739 119.950 -0.241 0.000 2.613 148 F HA 0.549 5.214 4.527 0.230 0.000 0.314 148 F C -2.073 173.798 175.800 0.117 0.000 1.075 148 F CA -1.944 56.043 58.000 -0.022 0.000 0.945 148 F CB 1.724 40.691 39.000 -0.055 0.000 1.310 148 F HN -0.320 nan 8.300 nan 0.000 0.467 149 P HA 0.147 nan 4.420 nan 0.000 0.271 149 P C -2.639 174.762 177.300 0.169 0.000 1.233 149 P CA -1.005 62.206 63.100 0.185 0.000 0.789 149 P CB -0.124 31.636 31.700 0.100 0.000 0.951 150 P HA 0.243 nan 4.420 nan 0.000 0.277 150 P C -0.884 176.479 177.300 0.105 0.000 1.240 150 P CA 0.150 63.303 63.100 0.087 0.000 0.798 150 P CB 0.699 32.437 31.700 0.062 0.000 0.979 151 L N 1.498 122.756 121.223 0.058 0.000 2.346 151 L HA 0.576 5.053 4.340 0.229 0.000 0.274 151 L C 0.744 177.623 176.870 0.015 0.000 1.007 151 L CA -0.890 53.959 54.840 0.015 0.000 0.818 151 L CB 2.210 44.254 42.059 -0.026 0.000 1.284 151 L HN 0.315 nan 8.230 nan 0.000 0.424 152 R N 3.069 123.566 120.500 -0.005 0.000 2.295 152 R HA 0.682 5.159 4.340 0.229 0.000 0.324 152 R C -1.306 174.995 176.300 0.003 0.000 0.968 152 R CA -0.406 55.701 56.100 0.011 0.000 0.837 152 R CB 0.984 31.287 30.300 0.004 0.000 1.133 152 R HN 0.589 nan 8.270 nan 0.000 0.450 153 I N 3.395 124.002 120.570 0.062 0.000 2.509 153 I HA 0.242 4.549 4.170 0.229 0.000 0.293 153 I C -0.631 175.558 176.117 0.120 0.000 1.020 153 I CA -0.984 60.368 61.300 0.087 0.000 1.088 153 I CB 2.254 40.331 38.000 0.127 0.000 1.267 153 I HN 0.529 nan 8.210 nan 0.000 0.430 154 Q N 3.869 123.707 119.800 0.063 0.000 2.316 154 Q HA 0.547 5.025 4.340 0.229 0.000 0.264 154 Q C -0.190 175.859 176.000 0.081 0.000 0.987 154 Q CA -0.484 55.340 55.803 0.035 0.000 0.852 154 Q CB 2.029 30.761 28.738 -0.010 0.000 1.287 154 Q HN 0.781 nan 8.270 nan 0.000 0.448 155 G N 1.581 110.457 108.800 0.127 0.000 2.340 155 G HA2 0.273 4.371 3.960 0.229 0.000 0.245 155 G HA3 0.273 4.371 3.960 0.229 0.000 0.245 155 G C 0.388 175.309 174.900 0.034 0.000 1.294 155 G CA 0.381 45.553 45.100 0.120 0.000 0.896 155 G HN 0.846 nan 8.290 nan 0.000 0.522 156 T N -1.280 113.285 114.554 0.017 0.000 2.993 156 T HA 0.504 4.992 4.350 0.229 0.000 0.260 156 T C 1.131 175.824 174.700 -0.012 0.000 0.939 156 T CA 0.899 62.998 62.100 -0.002 0.000 0.886 156 T CB 0.142 69.009 68.868 -0.001 0.000 1.209 156 T HN 2.267 nan 8.240 nan 0.000 0.518 157 G N 1.323 110.113 108.800 -0.016 0.000 2.733 157 G HA2 0.012 4.109 3.960 0.229 0.000 0.686 157 G HA3 0.012 4.109 3.960 0.229 0.000 0.686 157 G C -1.024 173.861 174.900 -0.025 0.000 1.373 157 G CA -0.673 44.412 45.100 -0.025 0.000 0.838 157 G HN 0.607 nan 8.290 nan 0.000 0.588 158 L N 1.655 122.858 121.223 -0.033 0.000 2.322 158 L HA 0.486 4.963 4.340 0.229 0.000 0.281 158 L C 1.114 177.988 176.870 0.006 0.000 1.014 158 L CA -1.018 53.808 54.840 -0.024 0.000 0.815 158 L CB 1.782 43.794 42.059 -0.080 0.000 1.247 158 L HN 0.916 nan 8.230 nan 0.000 0.421 159 Q N 2.570 122.389 119.800 0.032 0.000 2.382 159 Q HA 0.606 5.083 4.340 0.229 0.000 0.229 159 Q C -0.212 175.821 176.000 0.055 0.000 1.006 159 Q CA -0.738 55.086 55.803 0.036 0.000 0.916 159 Q CB 1.443 30.201 28.738 0.034 0.000 1.235 159 Q HN 0.629 nan 8.270 nan 0.000 0.512 160 A N 0.573 123.417 122.820 0.041 0.000 2.406 160 A HA 0.607 5.065 4.320 0.229 0.000 0.243 160 A C 0.635 178.250 177.584 0.051 0.000 1.082 160 A CA 0.716 52.780 52.037 0.045 0.000 0.786 160 A CB -0.352 18.664 19.000 0.027 0.000 1.029 160 A HN 1.270 nan 8.150 nan 0.000 0.495 161 G N -0.901 107.930 108.800 0.052 0.000 2.331 161 G HA2 0.337 4.434 3.960 0.229 0.000 0.402 161 G HA3 0.337 4.434 3.960 0.229 0.000 0.402 161 G C -0.513 174.409 174.900 0.036 0.000 1.275 161 G CA -0.282 44.842 45.100 0.040 0.000 1.003 161 G HN 1.138 nan 8.290 nan 0.000 0.500 162 T N 0.671 115.235 114.554 0.017 0.000 2.767 162 T HA 0.628 5.115 4.350 0.229 0.000 0.288 162 T C 0.522 175.202 174.700 -0.033 0.000 0.963 162 T CA 0.302 62.398 62.100 -0.007 0.000 1.019 162 T CB 1.063 69.930 68.868 -0.002 0.000 0.923 162 T HN 1.781 nan 8.240 nan 0.000 0.468 163 V N 1.208 121.062 119.914 -0.099 0.000 2.864 163 V HA 0.933 5.190 4.120 0.229 0.000 0.314 163 V C 0.020 176.021 176.094 -0.156 0.000 1.073 163 V CA -1.070 61.139 62.300 -0.152 0.000 0.956 163 V CB 1.806 33.440 31.823 -0.315 0.000 1.023 163 V HN 0.906 nan 8.190 nan 0.000 0.435 164 T N 1.736 116.220 114.554 -0.117 0.000 2.902 164 T HA 0.830 5.318 4.350 0.229 0.000 0.283 164 T C -0.530 174.104 174.700 -0.111 0.000 1.009 164 T CA -0.506 61.541 62.100 -0.088 0.000 1.051 164 T CB 1.708 70.545 68.868 -0.052 0.000 0.999 164 T HN 1.086 nan 8.240 nan 0.000 0.474 165 I N 0.755 121.275 120.570 -0.084 0.000 2.827 165 I HA 0.351 4.659 4.170 0.229 0.000 0.298 165 I C -1.586 174.504 176.117 -0.045 0.000 1.235 165 I CA -0.844 60.418 61.300 -0.063 0.000 1.021 165 I CB 2.347 40.313 38.000 -0.058 0.000 1.259 165 I HN 0.713 nan 8.210 nan 0.000 0.427 166 D N 4.113 124.456 120.400 -0.094 0.000 2.249 166 D HA 0.350 5.127 4.640 0.229 0.000 0.246 166 D C 0.456 176.773 176.300 0.029 0.000 1.114 166 D CA 0.012 53.903 54.000 -0.181 0.000 0.854 166 D CB 2.006 42.354 40.800 -0.753 0.000 1.132 166 D HN 0.734 nan 8.370 nan 0.000 0.461 167 G N 1.428 110.261 108.800 0.056 0.000 3.277 167 G HA2 -0.056 4.041 3.960 0.229 0.000 0.243 167 G HA3 -0.056 4.041 3.960 0.229 0.000 0.243 167 G C 1.177 176.148 174.900 0.118 0.000 1.107 167 G CA 0.259 45.430 45.100 0.119 0.000 0.771 167 G HN 0.465 nan 8.290 nan 0.000 0.544 168 S N -0.251 115.516 115.700 0.111 0.000 2.501 168 S HA 0.172 4.779 4.470 0.229 0.000 0.220 168 S C 1.839 176.542 174.600 0.172 0.000 0.997 168 S CA 0.159 58.426 58.200 0.113 0.000 0.919 168 S CB 0.016 63.254 63.200 0.063 0.000 0.778 168 S HN 0.090 nan 8.310 nan 0.000 0.523 169 I N 0.315 121.043 120.570 0.264 0.000 3.300 169 I HA 0.330 4.638 4.170 0.229 0.000 0.279 169 I C 0.815 177.002 176.117 0.117 0.000 1.172 169 I CA 0.480 61.947 61.300 0.279 0.000 1.431 169 I CB -0.117 38.122 38.000 0.399 0.000 1.240 169 I HN 0.376 nan 8.210 nan 0.000 0.453 170 S N -0.169 115.506 115.700 -0.041 0.000 2.546 170 S HA 0.249 4.857 4.470 0.229 0.000 0.272 170 S C 0.857 175.263 174.600 -0.324 0.000 1.140 170 S CA -0.091 57.891 58.200 -0.364 0.000 0.920 170 S CB 1.446 64.081 63.200 -0.940 0.000 1.083 170 S HN 0.258 nan 8.310 nan 0.000 0.476 171 S N 3.533 119.126 115.700 -0.179 0.000 2.474 171 S HA -0.078 4.529 4.470 0.229 0.000 0.235 171 S C 1.302 175.820 174.600 -0.136 0.000 0.997 171 S CA 0.634 58.788 58.200 -0.076 0.000 0.949 171 S CB -0.376 62.844 63.200 0.034 0.000 0.766 171 S HN 0.791 nan 8.310 nan 0.000 0.517 172 Q N -0.214 119.398 119.800 -0.313 0.000 2.291 172 Q HA 0.002 4.479 4.340 0.229 0.000 0.205 172 Q C 1.333 177.295 176.000 -0.063 0.000 0.970 172 Q CA 1.116 56.787 55.803 -0.220 0.000 0.876 172 Q CB -0.319 28.256 28.738 -0.272 0.000 0.935 172 Q HN 0.646 nan 8.270 nan 0.000 0.455 173 F N 0.426 120.409 119.950 0.055 0.000 2.113 173 F HA -0.191 4.475 4.527 0.231 0.000 0.297 173 F C 2.092 177.945 175.800 0.088 0.000 1.103 173 F CA 0.562 58.612 58.000 0.082 0.000 1.248 173 F CB -1.094 37.973 39.000 0.113 0.000 0.999 173 F HN 0.093 nan 8.300 nan 0.000 0.475 174 L N 0.013 121.357 121.223 0.201 0.000 2.017 174 L HA -0.165 4.312 4.340 0.229 0.000 0.208 174 L C 2.275 179.166 176.870 0.036 0.000 1.073 174 L CA 2.131 57.012 54.840 0.070 0.000 0.745 174 L CB -1.452 40.590 42.059 -0.029 0.000 0.894 174 L HN 0.141 nan 8.230 nan 0.000 0.432 175 T N 0.007 114.577 114.554 0.026 0.000 2.665 175 T HA -0.241 4.247 4.350 0.229 0.000 0.268 175 T C 1.884 176.614 174.700 0.050 0.000 1.035 175 T CA 1.668 63.781 62.100 0.023 0.000 1.151 175 T CB -0.565 68.316 68.868 0.022 0.000 0.862 175 T HN 0.580 nan 8.240 nan 0.000 0.438 176 A N 0.353 123.223 122.820 0.084 0.000 1.877 176 A HA -0.033 4.424 4.320 0.229 0.000 0.216 176 A C 2.061 179.688 177.584 0.072 0.000 1.186 176 A CA 1.421 53.502 52.037 0.073 0.000 0.620 176 A CB -1.012 18.053 19.000 0.109 0.000 0.822 176 A HN 0.525 nan 8.150 nan 0.000 0.443 177 F N 0.132 120.096 119.950 0.024 0.000 2.146 177 F HA -0.092 4.571 4.527 0.226 0.000 0.298 177 F C 2.054 177.850 175.800 -0.006 0.000 1.096 177 F CA 1.378 59.385 58.000 0.012 0.000 1.275 177 F CB -0.106 38.903 39.000 0.015 0.000 1.008 177 F HN 0.125 nan 8.300 nan 0.000 0.480 178 L N -0.449 120.893 121.223 0.199 0.000 2.013 178 L HA -0.324 4.153 4.340 0.229 0.000 0.212 178 L C 2.449 179.378 176.870 0.097 0.000 1.073 178 L CA 1.644 56.545 54.840 0.102 0.000 0.753 178 L CB -0.585 41.467 42.059 -0.012 0.000 0.890 178 L HN 0.222 nan 8.230 nan 0.000 0.432 179 M N -1.600 118.043 119.600 0.071 0.000 2.296 179 M HA -0.141 4.476 4.480 0.229 0.000 0.265 179 M C 2.237 178.603 176.300 0.109 0.000 1.064 179 M CA 1.207 56.564 55.300 0.094 0.000 1.109 179 M CB -0.146 32.449 32.600 -0.008 0.000 1.396 179 M HN 0.138 nan 8.290 nan 0.000 0.430 180 S N 0.312 116.009 115.700 -0.005 0.000 2.470 180 S HA 0.113 4.720 4.470 0.229 0.000 0.225 180 S C 2.029 176.584 174.600 -0.074 0.000 1.006 180 S CA 0.705 58.864 58.200 -0.070 0.000 0.934 180 S CB -0.067 63.005 63.200 -0.214 0.000 0.778 180 S HN 0.512 nan 8.310 nan 0.000 0.517 181 A N 2.612 125.414 122.820 -0.030 0.000 1.948 181 A HA -0.059 4.398 4.320 0.229 0.000 0.220 181 A C -0.333 177.237 177.584 -0.023 0.000 1.177 181 A CA 1.478 53.530 52.037 0.024 0.000 0.636 181 A CB -1.763 17.327 19.000 0.150 0.000 0.815 181 A HN 0.372 nan 8.150 nan 0.000 0.449 182 P HA -0.051 nan 4.420 nan 0.000 0.225 182 P C 0.740 177.951 177.300 -0.148 0.000 1.148 182 P CA 0.744 63.738 63.100 -0.177 0.000 0.779 182 P CB -0.032 31.402 31.700 -0.443 0.000 0.780 183 L N -2.143 119.016 121.223 -0.107 0.000 2.607 183 L HA 0.235 4.712 4.340 0.229 0.000 0.228 183 L C 1.262 178.095 176.870 -0.062 0.000 1.123 183 L CA -0.264 54.528 54.840 -0.081 0.000 0.890 183 L CB -0.912 41.108 42.059 -0.065 0.000 1.103 183 L HN -0.164 nan 8.230 nan 0.000 0.468 184 A N -0.606 122.183 122.820 -0.051 0.000 2.366 184 A HA 0.150 4.607 4.320 0.229 0.000 0.250 184 A C 1.125 178.698 177.584 -0.019 0.000 1.099 184 A CA -0.228 51.793 52.037 -0.028 0.000 0.794 184 A CB 0.300 19.305 19.000 0.007 0.000 1.056 184 A HN 0.242 nan 8.150 nan 0.000 0.499 185 Q N -0.448 119.347 119.800 -0.007 0.000 2.488 185 Q HA 0.145 4.622 4.340 0.229 0.000 0.211 185 Q C 0.788 176.787 176.000 -0.002 0.000 0.967 185 Q CA 1.068 56.868 55.803 -0.006 0.000 0.926 185 Q CB -0.022 28.715 28.738 -0.001 0.000 0.992 185 Q HN 0.928 nan 8.270 nan 0.000 0.506 186 G N -0.238 108.565 108.800 0.004 0.000 2.494 186 G HA2 0.179 4.276 3.960 0.229 0.000 0.308 186 G HA3 0.179 4.276 3.960 0.229 0.000 0.308 186 G C -1.506 173.402 174.900 0.014 0.000 1.263 186 G CA -0.978 44.125 45.100 0.005 0.000 0.840 186 G HN -0.028 nan 8.290 nan 0.000 0.479 187 K N -0.010 120.399 120.400 0.015 0.000 2.511 187 K HA 0.347 4.805 4.320 0.229 0.000 0.280 187 K C -0.550 176.075 176.600 0.041 0.000 1.008 187 K CA 0.044 56.344 56.287 0.022 0.000 1.050 187 K CB 0.332 32.843 32.500 0.018 0.000 0.889 187 K HN 0.220 nan 8.250 nan 0.000 0.484 188 V N 3.784 123.731 119.914 0.056 0.000 2.555 188 V HA 0.263 4.521 4.120 0.229 0.000 0.302 188 V C -0.397 175.737 176.094 0.068 0.000 1.038 188 V CA -0.715 61.637 62.300 0.087 0.000 0.887 188 V CB 2.031 33.950 31.823 0.160 0.000 0.991 188 V HN 0.858 nan 8.190 nan 0.000 0.434 189 T N 5.996 120.578 114.554 0.047 0.000 2.792 189 T HA 0.655 5.142 4.350 0.229 0.000 0.280 189 T C -0.411 174.289 174.700 0.000 0.000 0.990 189 T CA -0.148 61.975 62.100 0.038 0.000 0.960 189 T CB 0.972 69.859 68.868 0.033 0.000 0.939 189 T HN 0.396 nan 8.240 nan 0.000 0.439 190 I N 3.162 123.752 120.570 0.033 0.000 2.355 190 I HA 0.432 4.740 4.170 0.229 0.000 0.288 190 I C -0.072 176.095 176.117 0.084 0.000 0.999 190 I CA -0.978 60.309 61.300 -0.023 0.000 1.163 190 I CB 1.486 39.462 38.000 -0.041 0.000 1.316 190 I HN 0.259 nan 8.210 nan 0.000 0.454 191 K N 6.856 127.267 120.400 0.019 0.000 2.156 191 K HA 0.499 4.956 4.320 0.229 0.000 0.271 191 K C -0.781 175.851 176.600 0.053 0.000 0.995 191 K CA -0.401 55.914 56.287 0.046 0.000 0.890 191 K CB 0.822 33.330 32.500 0.012 0.000 1.073 191 K HN 0.374 nan 8.250 nan 0.000 0.454 192 I N 5.215 125.843 120.570 0.095 0.000 2.325 192 I HA 0.221 4.528 4.170 0.229 0.000 0.291 192 I C -0.573 175.569 176.117 0.041 0.000 1.019 192 I CA -0.705 60.651 61.300 0.093 0.000 1.302 192 I CB 1.069 39.171 38.000 0.170 0.000 1.401 192 I HN 0.264 nan 8.210 nan 0.000 0.485 193 V N 5.133 125.051 119.914 0.007 0.000 2.380 193 V HA 0.728 4.985 4.120 0.229 0.000 0.272 193 V C 0.251 176.320 176.094 -0.041 0.000 1.011 193 V CA -0.519 61.771 62.300 -0.018 0.000 0.826 193 V CB 1.114 32.918 31.823 -0.032 0.000 1.040 193 V HN 1.061 nan 8.190 nan 0.000 0.441 194 G N 3.386 112.174 108.800 -0.019 0.000 3.152 194 G HA2 -0.075 4.022 3.960 0.229 0.000 0.666 194 G HA3 -0.075 4.022 3.960 0.229 0.000 0.666 194 G C -0.556 174.354 174.900 0.017 0.000 1.205 194 G CA -0.939 44.148 45.100 -0.022 0.000 1.178 194 G HN 0.591 nan 8.290 nan 0.000 0.510 195 E N 0.130 120.346 120.200 0.027 0.000 2.508 195 E HA 0.082 4.569 4.350 0.229 0.000 0.266 195 E C 0.721 177.361 176.600 0.067 0.000 1.010 195 E CA -0.164 56.265 56.400 0.049 0.000 0.955 195 E CB 0.963 30.685 29.700 0.036 0.000 0.946 195 E HN 0.485 nan 8.360 nan 0.000 0.454 196 L N 4.062 125.338 121.223 0.088 0.000 2.410 196 L HA 0.059 4.536 4.340 0.229 0.000 0.273 196 L C -0.283 176.637 176.870 0.083 0.000 1.144 196 L CA 0.073 54.974 54.840 0.102 0.000 0.863 196 L CB 0.768 42.913 42.059 0.144 0.000 1.140 196 L HN 0.322 nan 8.230 nan 0.000 0.463 197 V N 1.695 121.665 119.914 0.094 0.000 3.096 197 V HA 0.611 4.869 4.120 0.229 0.000 0.319 197 V C 0.720 176.886 176.094 0.120 0.000 1.082 197 V CA -0.350 62.011 62.300 0.102 0.000 1.022 197 V CB 1.224 33.114 31.823 0.112 0.000 1.103 197 V HN 0.872 nan 8.190 nan 0.000 0.455 198 S N 0.229 116.023 115.700 0.156 0.000 3.614 198 S HA -0.195 4.412 4.470 0.229 0.000 0.360 198 S C 1.169 175.916 174.600 0.244 0.000 1.023 198 S CA 1.260 59.609 58.200 0.248 0.000 1.114 198 S CB -1.439 61.904 63.200 0.239 0.000 0.907 198 S HN 0.976 nan 8.310 nan 0.000 0.470 199 K N 0.448 120.927 120.400 0.132 0.000 2.113 199 K HA -0.163 4.294 4.320 0.229 0.000 0.208 199 K C -0.872 175.779 176.600 0.085 0.000 1.047 199 K CA 1.796 58.122 56.287 0.064 0.000 0.928 199 K CB -0.696 31.731 32.500 -0.123 0.000 0.716 199 K HN 0.399 nan 8.250 nan 0.000 0.446 200 P HA -0.155 nan 4.420 nan 0.000 0.219 200 P C 0.662 177.920 177.300 -0.071 0.000 1.146 200 P CA 1.193 64.267 63.100 -0.043 0.000 0.808 200 P CB -0.040 31.579 31.700 -0.134 0.000 0.779 201 Y N -1.082 119.265 120.300 0.080 0.000 2.352 201 Y HA -0.131 4.563 4.550 0.239 0.000 0.292 201 Y C 2.236 178.186 175.900 0.083 0.000 1.136 201 Y CA 0.602 58.742 58.100 0.068 0.000 1.227 201 Y CB -0.891 37.594 38.460 0.041 0.000 0.991 201 Y HN -0.078 nan 8.280 nan 0.000 0.545 202 I N -0.016 120.698 120.570 0.240 0.000 2.315 202 I HA -0.251 4.057 4.170 0.229 0.000 0.248 202 I C 1.675 177.927 176.117 0.224 0.000 1.117 202 I CA 1.300 62.727 61.300 0.211 0.000 1.404 202 I CB -1.116 37.051 38.000 0.277 0.000 1.071 202 I HN 0.245 nan 8.210 nan 0.000 0.419 203 D N 1.000 121.544 120.400 0.239 0.000 2.144 203 D HA -0.139 4.638 4.640 0.229 0.000 0.199 203 D C 2.373 178.777 176.300 0.173 0.000 0.984 203 D CA 1.111 55.239 54.000 0.214 0.000 0.834 203 D CB -0.083 40.822 40.800 0.175 0.000 0.955 203 D HN 0.333 nan 8.370 nan 0.000 0.465 204 I N 0.954 121.600 120.570 0.127 0.000 2.179 204 I HA -0.258 4.049 4.170 0.229 0.000 0.242 204 I C 2.356 178.584 176.117 0.185 0.000 1.088 204 I CA 1.132 62.511 61.300 0.130 0.000 1.357 204 I CB -0.532 37.534 38.000 0.109 0.000 1.051 204 I HN -0.020 nan 8.210 nan 0.000 0.409 205 T N 1.618 116.268 114.554 0.161 0.000 2.652 205 T HA -0.165 4.322 4.350 0.229 0.000 0.267 205 T C 1.964 176.754 174.700 0.150 0.000 1.039 205 T CA 1.428 63.605 62.100 0.129 0.000 1.153 205 T CB -0.432 68.489 68.868 0.087 0.000 0.863 205 T HN 0.239 nan 8.240 nan 0.000 0.428 206 L N -0.128 121.191 121.223 0.160 0.000 2.083 206 L HA -0.133 4.345 4.340 0.229 0.000 0.209 206 L C 2.545 179.526 176.870 0.184 0.000 1.083 206 L CA 1.687 56.621 54.840 0.158 0.000 0.752 206 L CB -0.614 41.538 42.059 0.155 0.000 0.899 206 L HN 0.385 nan 8.230 nan 0.000 0.433 207 H N 0.336 119.482 119.070 0.127 0.000 2.321 207 H HA -0.131 4.547 4.556 0.204 0.000 0.300 207 H C 2.253 177.689 175.328 0.181 0.000 1.087 207 H CA 1.856 57.983 56.048 0.132 0.000 1.319 207 H CB 0.107 29.938 29.762 0.116 0.000 1.379 207 H HN 0.175 nan 8.280 nan 0.000 0.501 208 I N -0.175 120.611 120.570 0.361 0.000 2.315 208 I HA -0.256 4.051 4.170 0.229 0.000 0.248 208 I C 2.300 178.615 176.117 0.330 0.000 1.117 208 I CA 1.092 62.621 61.300 0.382 0.000 1.404 208 I CB -0.236 37.957 38.000 0.322 0.000 1.071 208 I HN 0.381 nan 8.210 nan 0.000 0.419 209 M N 0.042 119.780 119.600 0.230 0.000 2.108 209 M HA -0.233 4.385 4.480 0.229 0.000 0.261 209 M C 2.355 178.829 176.300 0.291 0.000 1.066 209 M CA 1.660 57.130 55.300 0.285 0.000 1.107 209 M CB -0.448 32.301 32.600 0.249 0.000 1.356 209 M HN 0.191 nan 8.290 nan 0.000 0.406 210 E N 0.680 120.978 120.200 0.164 0.000 2.106 210 E HA -0.207 4.280 4.350 0.229 0.000 0.192 210 E C 1.798 178.446 176.600 0.080 0.000 0.984 210 E CA 1.442 57.891 56.400 0.082 0.000 0.806 210 E CB -0.104 29.585 29.700 -0.018 0.000 0.750 210 E HN 0.605 nan 8.360 nan 0.000 0.458 211 Q N -1.000 118.860 119.800 0.100 0.000 2.181 211 Q HA -0.131 4.346 4.340 0.229 0.000 0.205 211 Q C 1.422 177.438 176.000 0.027 0.000 0.980 211 Q CA 1.184 57.035 55.803 0.079 0.000 0.862 211 Q CB -0.134 28.727 28.738 0.204 0.000 0.905 211 Q HN 0.242 nan 8.270 nan 0.000 0.429 212 F N -0.704 119.315 119.950 0.116 0.000 2.664 212 F HA 0.229 4.889 4.527 0.223 0.000 0.301 212 F C 1.234 177.153 175.800 0.198 0.000 1.126 212 F CA 0.549 58.636 58.000 0.144 0.000 1.373 212 F CB 0.611 39.664 39.000 0.088 0.000 1.042 212 F HN 0.114 nan 8.300 nan 0.000 0.535 213 G N 0.275 109.208 108.800 0.221 0.000 2.132 213 G HA2 -0.220 3.877 3.960 0.229 0.000 0.234 213 G HA3 -0.220 3.877 3.960 0.229 0.000 0.234 213 G C -0.275 174.677 174.900 0.086 0.000 0.989 213 G CA 0.039 45.213 45.100 0.124 0.000 0.676 213 G HN 0.157 nan 8.290 nan 0.000 0.522 214 V N 1.504 121.485 119.914 0.113 0.000 2.495 214 V HA 0.561 4.819 4.120 0.229 0.000 0.298 214 V C -0.045 176.072 176.094 0.037 0.000 1.031 214 V CA -1.024 61.289 62.300 0.021 0.000 0.871 214 V CB 1.862 33.645 31.823 -0.067 0.000 0.988 214 V HN 0.316 nan 8.190 nan 0.000 0.432 215 Q N 3.119 122.922 119.800 0.004 0.000 2.243 215 Q HA 0.622 5.099 4.340 0.229 0.000 0.252 215 Q C -0.867 175.138 176.000 0.008 0.000 0.909 215 Q CA -0.362 55.446 55.803 0.007 0.000 0.922 215 Q CB 2.351 31.085 28.738 -0.006 0.000 1.215 215 Q HN 0.513 nan 8.270 nan 0.000 0.427 216 V N 3.708 123.633 119.914 0.019 0.000 2.588 216 V HA 0.469 4.726 4.120 0.229 0.000 0.304 216 V C -0.075 176.009 176.094 -0.016 0.000 1.042 216 V CA -0.731 61.587 62.300 0.028 0.000 0.877 216 V CB 2.032 33.906 31.823 0.086 0.000 0.996 216 V HN 0.626 nan 8.190 nan 0.000 0.425 217 I N 4.081 124.604 120.570 -0.078 0.000 2.342 217 I HA 0.355 4.662 4.170 0.229 0.000 0.291 217 I C -0.012 175.908 176.117 -0.328 0.000 1.010 217 I CA -0.154 61.014 61.300 -0.220 0.000 1.308 217 I CB 1.056 38.849 38.000 -0.346 0.000 1.400 217 I HN 0.543 nan 8.210 nan 0.000 0.488 218 N N 5.665 124.150 118.700 -0.358 0.000 2.511 218 N HA 0.219 5.097 4.740 0.229 0.000 0.249 218 N C -0.872 174.339 175.510 -0.498 0.000 0.971 218 N CA -0.525 52.197 53.050 -0.546 0.000 0.938 218 N CB 0.394 38.617 38.487 -0.440 0.000 1.131 218 N HN 0.467 nan 8.380 nan 0.000 0.505 219 H N 2.635 121.433 119.070 -0.454 0.000 2.882 219 H HA 0.114 4.808 4.556 0.229 0.000 0.258 219 H C -0.401 174.745 175.328 -0.303 0.000 1.579 219 H CA -0.514 55.358 56.048 -0.293 0.000 1.340 219 H CB 0.324 29.964 29.762 -0.203 0.000 1.645 219 H HN 0.552 nan 8.280 nan 0.000 0.541 220 D N 1.950 122.267 120.400 -0.138 0.000 2.751 220 D HA -0.306 4.471 4.640 0.229 0.000 0.233 220 D C -0.440 175.912 176.300 0.087 0.000 1.149 220 D CA 0.926 54.922 54.000 -0.007 0.000 0.682 220 D CB -1.374 39.448 40.800 0.037 0.000 1.068 220 D HN 0.792 nan 8.370 nan 0.000 0.429 221 Y N -3.132 117.025 120.300 -0.237 0.000 4.705 221 Y HA -0.375 4.209 4.550 0.057 0.000 0.226 221 Y C 1.811 177.673 175.900 -0.063 0.000 1.039 221 Y CA 1.591 59.605 58.100 -0.145 0.000 1.968 221 Y CB -1.920 36.598 38.460 0.096 0.000 1.614 221 Y HN 0.418 nan 8.280 nan 0.000 0.619 222 Q N -0.233 119.528 119.800 -0.065 0.000 2.378 222 Q HA 0.149 4.627 4.340 0.229 0.000 0.229 222 Q C 0.485 176.474 176.000 -0.018 0.000 0.882 222 Q CA 0.526 56.340 55.803 0.019 0.000 0.936 222 Q CB 1.070 29.820 28.738 0.021 0.000 1.092 222 Q HN 0.532 nan 8.270 nan 0.000 0.535 223 E N -0.177 119.898 120.200 -0.209 0.000 2.321 223 E HA 0.357 4.845 4.350 0.229 0.000 0.281 223 E C -1.689 174.654 176.600 -0.430 0.000 0.910 223 E CA -0.391 55.939 56.400 -0.116 0.000 0.770 223 E CB 1.319 31.028 29.700 0.016 0.000 1.225 223 E HN -0.089 nan 8.360 nan 0.000 0.417 224 F N 2.459 122.377 119.950 -0.054 0.000 2.507 224 F HA 0.485 5.131 4.527 0.198 0.000 0.325 224 F C -0.407 175.337 175.800 -0.094 0.000 1.116 224 F CA -0.870 57.067 58.000 -0.106 0.000 0.930 224 F CB 1.998 40.962 39.000 -0.060 0.000 1.146 224 F HN 0.122 nan 8.300 nan 0.000 0.447 225 V N 4.697 124.605 119.914 -0.009 0.000 2.448 225 V HA 0.446 4.704 4.120 0.229 0.000 0.295 225 V C -0.482 175.620 176.094 0.014 0.000 1.025 225 V CA -0.667 61.631 62.300 -0.004 0.000 0.859 225 V CB 1.810 33.602 31.823 -0.052 0.000 0.988 225 V HN 0.481 nan 8.190 nan 0.000 0.431 226 I N 7.287 127.879 120.570 0.038 0.000 2.388 226 I HA 0.403 4.710 4.170 0.229 0.000 0.281 226 I C -2.389 173.732 176.117 0.007 0.000 1.046 226 I CA -1.883 59.432 61.300 0.026 0.000 1.187 226 I CB 1.301 39.327 38.000 0.044 0.000 1.351 226 I HN 0.415 nan 8.210 nan 0.000 0.472 227 P HA 0.095 nan 4.420 nan 0.000 0.268 227 P C -0.172 177.118 177.300 -0.018 0.000 1.208 227 P CA -0.141 62.954 63.100 -0.009 0.000 0.777 227 P CB 0.590 32.282 31.700 -0.013 0.000 0.875 228 A N 2.343 125.155 122.820 -0.013 0.000 2.346 228 A HA 0.487 4.944 4.320 0.229 0.000 0.252 228 A C 1.230 178.797 177.584 -0.028 0.000 1.089 228 A CA 0.332 52.358 52.037 -0.019 0.000 0.797 228 A CB -1.096 17.899 19.000 -0.009 0.000 1.047 228 A HN 0.859 nan 8.150 nan 0.000 0.494 229 G N 0.108 108.888 108.800 -0.034 0.000 2.272 229 G HA2 -0.174 3.923 3.960 0.229 0.000 0.280 229 G HA3 -0.174 3.923 3.960 0.229 0.000 0.280 229 G C -0.079 174.793 174.900 -0.048 0.000 1.067 229 G CA 0.630 45.709 45.100 -0.036 0.000 0.902 229 G HN 0.926 nan 8.290 nan 0.000 0.500 230 Q N -0.638 119.117 119.800 -0.074 0.000 2.351 230 Q HA 0.779 5.256 4.340 0.229 0.000 0.273 230 Q C -0.007 175.908 176.000 -0.143 0.000 1.077 230 Q CA -0.273 55.469 55.803 -0.101 0.000 0.843 230 Q CB 2.324 30.987 28.738 -0.125 0.000 1.367 230 Q HN 0.840 nan 8.270 nan 0.000 0.449 231 S N -0.311 115.303 115.700 -0.145 0.000 2.537 231 S HA 0.482 5.089 4.470 0.229 0.000 0.270 231 S C -1.425 173.115 174.600 -0.101 0.000 1.142 231 S CA -0.813 57.296 58.200 -0.150 0.000 0.870 231 S CB 0.538 63.708 63.200 -0.050 0.000 1.112 231 S HN 0.439 nan 8.310 nan 0.000 0.466 232 Y N 1.050 121.367 120.300 0.029 0.000 2.442 232 Y HA 0.492 5.176 4.550 0.223 0.000 0.330 232 Y C 0.285 176.247 175.900 0.103 0.000 1.129 232 Y CA -0.409 57.743 58.100 0.087 0.000 1.365 232 Y CB 0.745 39.244 38.460 0.064 0.000 1.233 232 Y HN 0.559 nan 8.280 nan 0.000 0.529 233 V N 3.052 123.146 119.914 0.300 0.000 2.531 233 V HA 0.228 4.485 4.120 0.229 0.000 0.301 233 V C -0.052 176.117 176.094 0.125 0.000 1.034 233 V CA -1.253 61.148 62.300 0.169 0.000 0.865 233 V CB 1.862 33.735 31.823 0.085 0.000 0.995 233 V HN 0.828 nan 8.190 nan 0.000 0.424 234 S N 6.503 122.254 115.700 0.086 0.000 2.558 234 S HA 0.135 4.742 4.470 0.229 0.000 0.288 234 S C -0.808 173.664 174.600 -0.215 0.000 1.318 234 S CA -0.448 57.694 58.200 -0.096 0.000 1.056 234 S CB 0.821 64.025 63.200 0.006 0.000 0.853 234 S HN 0.729 nan 8.310 nan 0.000 0.505 235 P HA 0.187 nan 4.420 nan 0.000 0.237 235 P C 1.112 178.348 177.300 -0.107 0.000 1.178 235 P CA 1.082 64.043 63.100 -0.231 0.000 0.766 235 P CB -0.492 31.053 31.700 -0.259 0.000 0.876 236 G N 0.331 109.081 108.800 -0.082 0.000 2.833 236 G HA2 -0.228 3.869 3.960 0.229 0.000 0.260 236 G HA3 -0.228 3.869 3.960 0.229 0.000 0.260 236 G C -0.400 174.512 174.900 0.020 0.000 1.412 236 G CA -0.391 44.699 45.100 -0.017 0.000 0.986 236 G HN 0.375 nan 8.290 nan 0.000 0.556 237 Q N 0.213 120.029 119.800 0.027 0.000 2.352 237 Q HA 0.565 5.042 4.340 0.229 0.000 0.260 237 Q C -1.036 175.025 176.000 0.101 0.000 0.976 237 Q CA 0.185 56.022 55.803 0.056 0.000 0.881 237 Q CB 1.233 29.985 28.738 0.024 0.000 1.235 237 Q HN 0.511 nan 8.270 nan 0.000 0.419 238 F N 3.060 123.001 119.950 -0.015 0.000 2.617 238 F HA 0.317 4.978 4.527 0.223 0.000 0.325 238 F C -1.746 174.070 175.800 0.027 0.000 1.179 238 F CA -1.168 56.832 58.000 -0.000 0.000 0.965 238 F CB 1.033 40.045 39.000 0.020 0.000 1.232 238 F HN 0.403 nan 8.300 nan 0.000 0.461 239 L N 7.783 128.794 121.223 -0.353 0.000 2.264 239 L HA 0.597 5.074 4.340 0.229 0.000 0.289 239 L C -1.177 175.544 176.870 -0.249 0.000 1.044 239 L CA -0.446 54.283 54.840 -0.186 0.000 0.807 239 L CB 1.165 43.130 42.059 -0.157 0.000 1.192 239 L HN 0.391 nan 8.230 nan 0.000 0.425 240 V N 5.442 125.385 119.914 0.048 0.000 2.508 240 V HA 0.173 4.430 4.120 0.229 0.000 0.281 240 V C 0.636 176.753 176.094 0.038 0.000 1.041 240 V CA -0.577 61.805 62.300 0.136 0.000 1.016 240 V CB 0.482 32.426 31.823 0.202 0.000 0.984 240 V HN 0.770 nan 8.190 nan 0.000 0.478 241 E N 2.849 123.064 120.200 0.025 0.000 2.437 241 E HA 0.221 4.708 4.350 0.229 0.000 0.263 241 E C 0.819 177.433 176.600 0.023 0.000 1.030 241 E CA 0.218 56.624 56.400 0.010 0.000 0.934 241 E CB 0.613 30.318 29.700 0.007 0.000 0.943 241 E HN 0.879 nan 8.360 nan 0.000 0.444 242 G N 1.673 110.483 108.800 0.017 0.000 2.614 242 G HA2 -0.093 4.004 3.960 0.229 0.000 0.239 242 G HA3 -0.093 4.004 3.960 0.229 0.000 0.239 242 G C -0.238 174.666 174.900 0.007 0.000 1.240 242 G CA -0.420 44.686 45.100 0.010 0.000 0.842 242 G HN 0.510 nan 8.290 nan 0.000 0.584 243 D N 1.142 121.530 120.400 -0.021 0.000 2.336 243 D HA 0.301 5.078 4.640 0.229 0.000 0.249 243 D C 1.272 177.566 176.300 -0.011 0.000 1.213 243 D CA 0.090 54.078 54.000 -0.021 0.000 0.870 243 D CB 1.351 42.112 40.800 -0.066 0.000 1.076 243 D HN 0.272 nan 8.370 nan 0.000 0.483 244 A N 3.154 125.975 122.820 0.003 0.000 2.014 244 A HA -0.103 4.355 4.320 0.229 0.000 0.218 244 A C 2.187 179.726 177.584 -0.075 0.000 1.163 244 A CA 0.958 52.993 52.037 -0.002 0.000 0.652 244 A CB 0.054 19.070 19.000 0.028 0.000 0.808 244 A HN 0.554 nan 8.150 nan 0.000 0.449 245 S N 0.232 115.888 115.700 -0.074 0.000 2.371 245 S HA -0.101 4.506 4.470 0.229 0.000 0.224 245 S C 2.206 176.663 174.600 -0.238 0.000 1.029 245 S CA 1.379 59.480 58.200 -0.165 0.000 0.978 245 S CB -0.296 62.876 63.200 -0.047 0.000 0.833 245 S HN 0.618 nan 8.310 nan 0.000 0.466 246 S N 1.941 117.609 115.700 -0.053 0.000 2.399 246 S HA -0.038 4.570 4.470 0.229 0.000 0.231 246 S C 2.180 176.802 174.600 0.037 0.000 1.022 246 S CA 0.929 59.193 58.200 0.108 0.000 0.983 246 S CB -0.451 62.704 63.200 -0.075 0.000 0.803 246 S HN 0.609 nan 8.310 nan 0.000 0.480 247 A N 1.802 124.603 122.820 -0.031 0.000 2.015 247 A HA -0.076 4.381 4.320 0.229 0.000 0.219 247 A C 2.318 179.782 177.584 -0.199 0.000 1.163 247 A CA 1.679 53.744 52.037 0.047 0.000 0.646 247 A CB -0.886 18.155 19.000 0.069 0.000 0.806 247 A HN 0.620 nan 8.150 nan 0.000 0.448 248 S N -0.633 114.716 115.700 -0.586 0.000 2.383 248 S HA -0.266 4.342 4.470 0.229 0.000 0.229 248 S C 1.821 175.940 174.600 -0.801 0.000 1.030 248 S CA 1.673 59.263 58.200 -1.016 0.000 1.002 248 S CB -0.950 61.160 63.200 -1.816 0.000 0.829 248 S HN 0.580 nan 8.310 nan 0.000 0.467 249 Y N 1.173 121.174 120.300 -0.498 0.000 2.224 249 Y HA 0.058 4.746 4.550 0.231 0.000 0.289 249 Y C 2.136 177.895 175.900 -0.235 0.000 1.146 249 Y CA 0.801 58.628 58.100 -0.456 0.000 1.182 249 Y CB -0.955 37.127 38.460 -0.629 0.000 0.983 249 Y HN 0.268 nan 8.280 nan 0.000 0.524 250 F N -1.021 119.054 119.950 0.209 0.000 2.234 250 F HA -0.034 4.630 4.527 0.228 0.000 0.296 250 F C 2.084 177.966 175.800 0.137 0.000 1.089 250 F CA 0.479 58.599 58.000 0.200 0.000 1.343 250 F CB -1.222 37.888 39.000 0.184 0.000 1.040 250 F HN -0.040 nan 8.300 nan 0.000 0.498 251 L N -0.125 121.250 121.223 0.252 0.000 2.017 251 L HA -0.180 4.298 4.340 0.229 0.000 0.208 251 L C 2.748 179.736 176.870 0.196 0.000 1.073 251 L CA 1.271 56.232 54.840 0.202 0.000 0.745 251 L CB -1.136 41.054 42.059 0.219 0.000 0.894 251 L HN 0.149 nan 8.230 nan 0.000 0.432 252 A N 0.155 123.117 122.820 0.237 0.000 1.902 252 A HA -0.186 4.271 4.320 0.229 0.000 0.217 252 A C 2.557 180.214 177.584 0.122 0.000 1.181 252 A CA 1.773 53.929 52.037 0.199 0.000 0.623 252 A CB -0.744 18.384 19.000 0.214 0.000 0.818 252 A HN 0.406 nan 8.150 nan 0.000 0.443 253 A N -0.116 122.805 122.820 0.168 0.000 1.908 253 A HA 0.094 4.551 4.320 0.229 0.000 0.218 253 A C 2.502 180.140 177.584 0.090 0.000 1.181 253 A CA 2.280 54.424 52.037 0.177 0.000 0.627 253 A CB -1.009 18.221 19.000 0.384 0.000 0.818 253 A HN 1.094 nan 8.150 nan 0.000 0.445 254 A N -0.273 122.608 122.820 0.102 0.000 1.898 254 A HA 0.194 4.652 4.320 0.229 0.000 0.216 254 A C 2.495 180.090 177.584 0.018 0.000 1.181 254 A CA 1.967 54.033 52.037 0.050 0.000 0.620 254 A CB -0.991 18.043 19.000 0.056 0.000 0.819 254 A HN 1.098 nan 8.150 nan 0.000 0.442 255 A N -0.281 122.555 122.820 0.026 0.000 1.972 255 A HA -0.062 4.395 4.320 0.229 0.000 0.219 255 A C 2.078 179.649 177.584 -0.022 0.000 1.169 255 A CA 1.610 53.651 52.037 0.006 0.000 0.635 255 A CB -0.518 18.492 19.000 0.017 0.000 0.810 255 A HN 0.517 nan 8.150 nan 0.000 0.446 256 I N -2.357 118.172 120.570 -0.069 0.000 2.339 256 I HA 0.003 4.311 4.170 0.229 0.000 0.245 256 I C 1.785 177.802 176.117 -0.166 0.000 1.096 256 I CA 1.320 62.506 61.300 -0.190 0.000 1.408 256 I CB 0.194 37.920 38.000 -0.458 0.000 1.092 256 I HN 0.090 nan 8.210 nan 0.000 0.423 257 K N 0.612 120.943 120.400 -0.116 0.000 2.644 257 K HA 0.303 4.761 4.320 0.229 0.000 0.198 257 K C 0.103 176.676 176.600 -0.045 0.000 1.113 257 K CA -0.118 56.117 56.287 -0.086 0.000 1.073 257 K CB 0.622 33.057 32.500 -0.108 0.000 0.811 257 K HN 0.148 nan 8.250 nan 0.000 0.508 258 G N -0.610 108.173 108.800 -0.028 0.000 2.588 258 G HA2 0.527 4.624 3.960 0.229 0.000 0.281 258 G HA3 0.527 4.624 3.960 0.229 0.000 0.281 258 G C 0.177 175.067 174.900 -0.017 0.000 1.236 258 G CA 0.008 45.098 45.100 -0.017 0.000 0.969 258 G HN 0.448 nan 8.290 nan 0.000 0.504 259 G N -1.026 107.765 108.800 -0.015 0.000 2.855 259 G HA2 0.196 4.293 3.960 0.229 0.000 0.352 259 G HA3 0.196 4.293 3.960 0.229 0.000 0.352 259 G C -0.221 174.673 174.900 -0.010 0.000 1.415 259 G CA 0.363 45.453 45.100 -0.016 0.000 0.871 259 G HN 1.440 nan 8.290 nan 0.000 0.543 260 E N -2.194 117.999 120.200 -0.011 0.000 2.340 260 E HA 0.704 5.191 4.350 0.229 0.000 0.273 260 E C -1.214 175.384 176.600 -0.004 0.000 0.891 260 E CA -1.221 55.176 56.400 -0.006 0.000 0.757 260 E CB 2.476 32.169 29.700 -0.012 0.000 1.231 260 E HN 0.826 nan 8.360 nan 0.000 0.439 261 V N 1.975 121.897 119.914 0.014 0.000 2.588 261 V HA 0.398 4.656 4.120 0.229 0.000 0.304 261 V C -0.524 175.585 176.094 0.024 0.000 1.042 261 V CA -0.853 61.460 62.300 0.023 0.000 0.877 261 V CB 1.784 33.653 31.823 0.077 0.000 0.996 261 V HN 0.704 nan 8.190 nan 0.000 0.425 262 K N 3.948 124.350 120.400 0.002 0.000 2.185 262 K HA 0.755 5.212 4.320 0.229 0.000 0.269 262 K C -0.857 175.767 176.600 0.041 0.000 0.987 262 K CA -0.503 55.792 56.287 0.014 0.000 0.865 262 K CB 1.849 34.313 32.500 -0.060 0.000 1.090 262 K HN 0.628 nan 8.250 nan 0.000 0.450 263 V N 0.622 120.592 119.914 0.093 0.000 2.513 263 V HA 0.617 4.875 4.120 0.229 0.000 0.299 263 V C -0.346 175.823 176.094 0.124 0.000 1.035 263 V CA -0.596 61.768 62.300 0.106 0.000 0.889 263 V CB 1.189 33.106 31.823 0.156 0.000 0.988 263 V HN 0.898 nan 8.190 nan 0.000 0.440 264 T N 0.423 115.035 114.554 0.097 0.000 2.888 264 T HA 0.804 5.291 4.350 0.229 0.000 0.284 264 T C 0.860 175.608 174.700 0.080 0.000 1.017 264 T CA 0.098 62.262 62.100 0.107 0.000 1.022 264 T CB 1.295 70.212 68.868 0.082 0.000 1.013 264 T HN 2.464 nan 8.240 nan 0.000 0.465 265 G N 1.559 110.405 108.800 0.077 0.000 2.211 265 G HA2 -0.101 3.996 3.960 0.229 0.000 0.201 265 G HA3 -0.101 3.996 3.960 0.229 0.000 0.201 265 G C -0.055 174.873 174.900 0.047 0.000 0.997 265 G CA -0.060 45.070 45.100 0.051 0.000 0.652 265 G HN 1.451 nan 8.290 nan 0.000 0.500 266 I N -2.319 118.289 120.570 0.064 0.000 3.042 266 I HA 0.994 5.301 4.170 0.229 0.000 0.310 266 I C 0.335 176.498 176.117 0.078 0.000 1.117 266 I CA -0.748 60.592 61.300 0.067 0.000 1.003 266 I CB 2.129 40.176 38.000 0.079 0.000 1.228 266 I HN 0.684 nan 8.210 nan 0.000 0.443 267 G N 2.550 111.414 108.800 0.106 0.000 2.561 267 G HA2 0.221 4.318 3.960 0.229 0.000 0.310 267 G HA3 0.221 4.318 3.960 0.229 0.000 0.310 267 G C -0.192 174.844 174.900 0.226 0.000 1.292 267 G CA -0.216 44.968 45.100 0.140 0.000 0.811 267 G HN 0.921 nan 8.290 nan 0.000 0.482 268 K N -0.894 119.608 120.400 0.169 0.000 2.209 268 K HA -0.021 4.436 4.320 0.229 0.000 0.204 268 K C 0.959 177.473 176.600 -0.144 0.000 1.048 268 K CA 1.871 58.113 56.287 -0.075 0.000 0.940 268 K CB -0.106 32.301 32.500 -0.155 0.000 0.729 268 K HN 0.318 nan 8.250 nan 0.000 0.451 269 N N 0.650 119.311 118.700 -0.064 0.000 2.238 269 N HA 0.097 4.974 4.740 0.229 0.000 0.222 269 N C -0.923 174.553 175.510 -0.056 0.000 1.133 269 N CA -0.430 52.579 53.050 -0.069 0.000 0.854 269 N CB 0.981 39.436 38.487 -0.053 0.000 1.041 269 N HN 0.036 nan 8.380 nan 0.000 0.510 270 S N 0.841 116.523 115.700 -0.030 0.000 2.573 270 S HA 0.030 4.638 4.470 0.229 0.000 0.277 270 S C 1.200 175.751 174.600 -0.083 0.000 1.346 270 S CA -0.366 57.809 58.200 -0.040 0.000 1.034 270 S CB 0.973 64.180 63.200 0.011 0.000 0.879 270 S HN 0.186 nan 8.310 nan 0.000 0.528 271 I N 1.441 121.928 120.570 -0.140 0.000 3.059 271 I HA 0.029 4.337 4.170 0.229 0.000 0.270 271 I C 0.720 176.769 176.117 -0.113 0.000 1.238 271 I CA 0.771 61.958 61.300 -0.189 0.000 1.478 271 I CB -0.198 37.573 38.000 -0.381 0.000 1.097 271 I HN 0.597 nan 8.210 nan 0.000 0.455 272 Q N -0.184 119.569 119.800 -0.078 0.000 2.313 272 Q HA 0.222 4.699 4.340 0.229 0.000 0.266 272 Q C 1.505 177.449 176.000 -0.094 0.000 0.989 272 Q CA 0.415 56.163 55.803 -0.092 0.000 0.890 272 Q CB 0.944 29.656 28.738 -0.043 0.000 1.200 272 Q HN 0.420 nan 8.270 nan 0.000 0.396 273 G N 2.735 111.419 108.800 -0.192 0.000 2.432 273 G HA2 -0.250 3.847 3.960 0.229 0.000 0.219 273 G HA3 -0.250 3.847 3.960 0.229 0.000 0.219 273 G C 0.577 175.464 174.900 -0.022 0.000 1.135 273 G CA 0.517 45.544 45.100 -0.122 0.000 0.767 273 G HN 0.597 nan 8.290 nan 0.000 0.550 274 D N 0.396 120.771 120.400 -0.041 0.000 2.378 274 D HA -0.070 4.707 4.640 0.229 0.000 0.222 274 D C 2.564 178.943 176.300 0.131 0.000 0.980 274 D CA 0.276 54.303 54.000 0.046 0.000 0.907 274 D CB -0.185 40.620 40.800 0.009 0.000 0.899 274 D HN 0.621 nan 8.370 nan 0.000 0.527 275 I N -1.552 119.104 120.570 0.143 0.000 2.423 275 I HA -0.262 4.045 4.170 0.229 0.000 0.254 275 I C 1.403 177.740 176.117 0.367 0.000 1.151 275 I CA 1.195 62.655 61.300 0.266 0.000 1.421 275 I CB -0.413 37.780 38.000 0.321 0.000 1.079 275 I HN -0.117 nan 8.210 nan 0.000 0.431 276 Q N 0.412 120.378 119.800 0.276 0.000 2.500 276 Q HA -0.130 4.347 4.340 0.229 0.000 0.213 276 Q C 1.894 178.064 176.000 0.283 0.000 0.974 276 Q CA 1.153 57.126 55.803 0.284 0.000 0.918 276 Q CB -0.306 28.591 28.738 0.266 0.000 0.980 276 Q HN 0.669 nan 8.270 nan 0.000 0.505 277 F N 1.355 121.384 119.950 0.130 0.000 2.161 277 F HA -0.246 4.416 4.527 0.225 0.000 0.300 277 F C 2.062 177.923 175.800 0.102 0.000 1.089 277 F CA 1.371 59.431 58.000 0.100 0.000 1.282 277 F CB -0.220 38.785 39.000 0.008 0.000 1.010 277 F HN 0.039 nan 8.300 nan 0.000 0.485 278 A N 0.066 122.942 122.820 0.093 0.000 1.933 278 A HA -0.193 4.264 4.320 0.229 0.000 0.218 278 A C 1.982 179.556 177.584 -0.016 0.000 1.175 278 A CA 1.917 53.915 52.037 -0.065 0.000 0.628 278 A CB -0.948 17.939 19.000 -0.189 0.000 0.814 278 A HN 0.467 nan 8.150 nan 0.000 0.444 279 D N 0.278 120.768 120.400 0.151 0.000 2.117 279 D HA -0.078 4.699 4.640 0.229 0.000 0.197 279 D C 2.235 178.544 176.300 0.014 0.000 0.987 279 D CA 1.560 55.641 54.000 0.134 0.000 0.829 279 D CB -0.497 40.395 40.800 0.154 0.000 0.961 279 D HN 0.438 nan 8.370 nan 0.000 0.460 280 A N 0.777 123.577 122.820 -0.034 0.000 1.902 280 A HA -0.133 4.325 4.320 0.229 0.000 0.217 280 A C 2.188 179.689 177.584 -0.139 0.000 1.181 280 A CA 0.918 52.927 52.037 -0.046 0.000 0.623 280 A CB -0.724 18.329 19.000 0.089 0.000 0.818 280 A HN 0.213 nan 8.150 nan 0.000 0.443 281 L N -0.040 120.981 121.223 -0.337 0.000 2.141 281 L HA -0.119 4.359 4.340 0.229 0.000 0.209 281 L C 2.267 179.063 176.870 -0.124 0.000 1.094 281 L CA 2.389 57.049 54.840 -0.299 0.000 0.763 281 L CB -0.427 41.354 42.059 -0.463 0.000 0.908 281 L HN 0.620 nan 8.230 nan 0.000 0.437 282 E N -0.613 119.537 120.200 -0.082 0.000 2.072 282 E HA -0.250 4.237 4.350 0.229 0.000 0.191 282 E C 2.066 178.660 176.600 -0.010 0.000 0.985 282 E CA 1.101 57.487 56.400 -0.023 0.000 0.801 282 E CB 0.021 29.735 29.700 0.024 0.000 0.750 282 E HN 0.468 nan 8.360 nan 0.000 0.452 283 K N -0.182 120.211 120.400 -0.011 0.000 2.209 283 K HA -0.096 4.361 4.320 0.229 0.000 0.204 283 K C 2.034 178.637 176.600 0.004 0.000 1.048 283 K CA 1.388 57.674 56.287 -0.002 0.000 0.940 283 K CB -0.038 32.459 32.500 -0.005 0.000 0.729 283 K HN 0.265 nan 8.250 nan 0.000 0.451 284 M N -1.119 118.481 119.600 -0.001 0.000 2.492 284 M HA 0.013 4.630 4.480 0.229 0.000 0.262 284 M C 1.055 177.362 176.300 0.012 0.000 1.090 284 M CA 1.150 56.457 55.300 0.013 0.000 1.110 284 M CB 0.577 33.185 32.600 0.013 0.000 1.407 284 M HN 0.460 nan 8.290 nan 0.000 0.470 285 G N -0.033 108.769 108.800 0.002 0.000 2.227 285 G HA2 -0.060 4.037 3.960 0.229 0.000 0.168 285 G HA3 -0.060 4.037 3.960 0.229 0.000 0.168 285 G C 0.124 175.025 174.900 0.001 0.000 1.006 285 G CA -0.222 44.882 45.100 0.007 0.000 0.684 285 G HN 0.621 nan 8.290 nan 0.000 0.489 286 A N 0.116 122.929 122.820 -0.011 0.000 2.366 286 A HA 0.643 5.101 4.320 0.229 0.000 0.249 286 A C 0.501 178.076 177.584 -0.016 0.000 1.084 286 A CA 0.287 52.314 52.037 -0.017 0.000 0.794 286 A CB 0.257 19.236 19.000 -0.034 0.000 1.034 286 A HN 0.479 nan 8.150 nan 0.000 0.491 287 Q N 0.882 120.673 119.800 -0.014 0.000 2.303 287 Q HA 0.466 4.943 4.340 0.229 0.000 0.257 287 Q C -0.991 174.988 176.000 -0.035 0.000 0.941 287 Q CA -0.288 55.508 55.803 -0.011 0.000 0.931 287 Q CB 1.398 30.136 28.738 -0.001 0.000 1.215 287 Q HN 0.516 nan 8.270 nan 0.000 0.437 288 I N 2.107 122.648 120.570 -0.048 0.000 2.433 288 I HA 0.287 4.595 4.170 0.229 0.000 0.292 288 I C -0.103 175.944 176.117 -0.117 0.000 1.001 288 I CA -0.492 60.721 61.300 -0.144 0.000 1.119 288 I CB 1.712 39.575 38.000 -0.227 0.000 1.289 288 I HN 0.699 nan 8.210 nan 0.000 0.438 289 E N 5.892 126.009 120.200 -0.138 0.000 2.165 289 E HA 0.320 4.807 4.350 0.229 0.000 0.266 289 E C -1.697 174.840 176.600 -0.106 0.000 0.889 289 E CA -0.595 55.797 56.400 -0.014 0.000 0.756 289 E CB 1.153 30.914 29.700 0.101 0.000 1.131 289 E HN 0.418 nan 8.360 nan 0.000 0.411 290 W N 2.934 124.226 121.300 -0.012 0.000 2.338 290 W HA 0.502 5.305 4.660 0.239 0.000 0.307 290 W C 0.649 176.980 176.519 -0.313 0.000 1.167 290 W CA -0.312 56.958 57.345 -0.125 0.000 1.208 290 W CB 1.687 31.095 29.460 -0.088 0.000 1.228 290 W HN 0.593 nan 8.180 nan 0.000 0.499 291 G N 1.370 109.869 108.800 -0.501 0.000 2.932 291 G HA2 0.156 4.254 3.960 0.229 0.000 0.283 291 G HA3 0.156 4.254 3.960 0.229 0.000 0.283 291 G C 0.123 174.782 174.900 -0.402 0.000 1.336 291 G CA -0.495 44.039 45.100 -0.943 0.000 1.056 291 G HN 0.433 nan 8.290 nan 0.000 0.522 292 D N -0.861 119.373 120.400 -0.276 0.000 2.137 292 D HA -0.058 4.719 4.640 0.229 0.000 0.202 292 D C 0.484 176.752 176.300 -0.053 0.000 0.970 292 D CA 1.241 55.185 54.000 -0.093 0.000 0.837 292 D CB 0.495 41.278 40.800 -0.029 0.000 0.981 292 D HN 0.391 nan 8.370 nan 0.000 0.475 293 D N -1.198 119.186 120.400 -0.027 0.000 2.571 293 D HA 0.059 4.837 4.640 0.229 0.000 0.239 293 D C -0.927 175.460 176.300 0.145 0.000 1.267 293 D CA -0.384 53.652 54.000 0.060 0.000 0.823 293 D CB 0.228 41.081 40.800 0.088 0.000 1.056 293 D HN 0.172 nan 8.370 nan 0.000 0.494 294 Y N -2.513 117.821 120.300 0.057 0.000 2.625 294 Y HA 0.719 5.409 4.550 0.233 0.000 0.338 294 Y C -1.626 174.290 175.900 0.028 0.000 1.123 294 Y CA -1.370 56.752 58.100 0.036 0.000 1.046 294 Y CB 0.927 39.398 38.460 0.018 0.000 1.299 294 Y HN -0.278 nan 8.280 nan 0.000 0.464 295 V N 3.179 123.184 119.914 0.152 0.000 2.709 295 V HA 0.507 4.764 4.120 0.229 0.000 0.308 295 V C -0.609 175.535 176.094 0.084 0.000 1.062 295 V CA -0.826 61.450 62.300 -0.040 0.000 0.901 295 V CB 1.858 33.520 31.823 -0.268 0.000 1.003 295 V HN 0.746 nan 8.190 nan 0.000 0.425 296 I N 3.314 123.910 120.570 0.042 0.000 2.433 296 I HA 0.792 5.099 4.170 0.229 0.000 0.292 296 I C 0.194 176.277 176.117 -0.057 0.000 1.001 296 I CA -0.581 60.734 61.300 0.027 0.000 1.119 296 I CB 1.980 40.016 38.000 0.060 0.000 1.289 296 I HN 0.716 nan 8.210 nan 0.000 0.438 297 A N 6.619 129.424 122.820 -0.025 0.000 2.330 297 A HA 0.821 5.278 4.320 0.229 0.000 0.327 297 A C -0.587 176.994 177.584 -0.005 0.000 1.155 297 A CA -0.597 51.423 52.037 -0.028 0.000 0.803 297 A CB 1.300 20.300 19.000 0.000 0.000 1.208 297 A HN 0.799 nan 8.150 nan 0.000 0.477 298 R N 0.946 121.440 120.500 -0.011 0.000 2.686 298 R HA 0.520 4.997 4.340 0.229 0.000 0.286 298 R C -0.263 176.035 176.300 -0.004 0.000 0.969 298 R CA -0.959 55.138 56.100 -0.004 0.000 0.898 298 R CB 1.279 31.576 30.300 -0.005 0.000 1.183 298 R HN 0.805 nan 8.270 nan 0.000 0.456 299 R N 1.813 122.312 120.500 -0.002 0.000 2.537 299 R HA 0.101 4.578 4.340 0.229 0.000 0.281 299 R C -0.189 176.112 176.300 0.000 0.000 0.988 299 R CA 1.406 57.504 56.100 -0.002 0.000 1.077 299 R CB 0.417 30.713 30.300 -0.006 0.000 0.932 299 R HN 0.773 nan 8.270 nan 0.000 0.409 300 G N 3.510 112.312 108.800 0.003 0.000 2.543 300 G HA2 0.215 4.312 3.960 0.229 0.000 0.202 300 G HA3 0.215 4.312 3.960 0.229 0.000 0.202 300 G C -0.732 174.175 174.900 0.012 0.000 1.897 300 G CA 0.224 45.329 45.100 0.007 0.000 0.726 300 G HN 0.699 nan 8.290 nan 0.000 0.804 301 E N -1.121 119.088 120.200 0.015 0.000 2.450 301 E HA 0.706 5.193 4.350 0.229 0.000 0.272 301 E C -1.741 174.877 176.600 0.029 0.000 0.967 301 E CA -0.922 55.492 56.400 0.024 0.000 0.818 301 E CB 2.019 31.734 29.700 0.025 0.000 1.401 301 E HN 0.209 nan 8.360 nan 0.000 0.450 302 L N 1.665 122.914 121.223 0.044 0.000 2.446 302 L HA 0.459 4.936 4.340 0.229 0.000 0.268 302 L C -1.189 175.716 176.870 0.058 0.000 0.975 302 L CA -0.814 54.060 54.840 0.056 0.000 0.848 302 L CB 1.526 43.636 42.059 0.085 0.000 1.225 302 L HN 0.471 nan 8.230 nan 0.000 0.410 303 N N 2.066 120.794 118.700 0.047 0.000 2.314 303 N HA 0.568 5.445 4.740 0.229 0.000 0.304 303 N C -0.163 175.377 175.510 0.050 0.000 1.073 303 N CA -0.497 52.579 53.050 0.044 0.000 0.822 303 N CB 2.572 41.078 38.487 0.033 0.000 1.280 303 N HN 0.579 nan 8.380 nan 0.000 0.489 304 A N 0.936 123.787 122.820 0.051 0.000 2.520 304 A HA 0.364 4.822 4.320 0.229 0.000 0.235 304 A C 0.499 178.118 177.584 0.059 0.000 1.065 304 A CA -0.131 51.941 52.037 0.058 0.000 0.764 304 A CB 0.021 19.052 19.000 0.051 0.000 1.002 304 A HN 0.497 nan 8.150 nan 0.000 0.502 305 V N -0.903 119.060 119.914 0.082 0.000 3.074 305 V HA 0.818 5.076 4.120 0.229 0.000 0.314 305 V C -0.951 175.206 176.094 0.105 0.000 1.117 305 V CA -0.853 61.498 62.300 0.085 0.000 1.014 305 V CB 2.235 34.120 31.823 0.104 0.000 1.057 305 V HN 0.808 nan 8.190 nan 0.000 0.438 306 D N 1.826 122.268 120.400 0.070 0.000 2.402 306 D HA 0.636 5.414 4.640 0.229 0.000 0.252 306 D C -1.162 175.147 176.300 0.015 0.000 1.294 306 D CA -0.052 53.985 54.000 0.061 0.000 0.948 306 D CB 0.992 41.803 40.800 0.018 0.000 1.202 306 D HN 0.739 nan 8.370 nan 0.000 0.561 307 L N 1.438 122.680 121.223 0.032 0.000 2.415 307 L HA 0.395 4.873 4.340 0.229 0.000 0.256 307 L C -0.196 176.576 176.870 -0.163 0.000 1.010 307 L CA -1.118 53.615 54.840 -0.178 0.000 0.826 307 L CB 2.355 44.105 42.059 -0.514 0.000 1.405 307 L HN 0.201 nan 8.230 nan 0.000 0.410 308 D N 0.813 121.096 120.400 -0.195 0.000 2.343 308 D HA 0.161 4.938 4.640 0.229 0.000 0.255 308 D C -0.352 175.878 176.300 -0.116 0.000 1.187 308 D CA 0.217 54.171 54.000 -0.077 0.000 0.875 308 D CB 0.825 41.593 40.800 -0.054 0.000 1.136 308 D HN 0.283 nan 8.370 nan 0.000 0.469 309 F N 2.760 122.773 119.950 0.105 0.000 2.708 309 F HA 0.165 4.829 4.527 0.229 0.000 0.300 309 F C 2.003 177.830 175.800 0.046 0.000 1.118 309 F CA -0.565 57.474 58.000 0.065 0.000 1.307 309 F CB -0.138 38.868 39.000 0.011 0.000 0.986 309 F HN 0.416 nan 8.300 nan 0.000 0.522 310 N N 0.787 119.640 118.700 0.256 0.000 2.289 310 N HA -0.215 4.663 4.740 0.229 0.000 0.184 310 N C 2.012 177.655 175.510 0.221 0.000 1.016 310 N CA 1.408 54.578 53.050 0.200 0.000 0.872 310 N CB -0.091 38.486 38.487 0.151 0.000 0.973 310 N HN 0.459 nan 8.380 nan 0.000 0.433 311 H N 0.316 119.450 119.070 0.106 0.000 2.529 311 H HA 0.005 4.696 4.556 0.225 0.000 0.277 311 H C 1.153 176.567 175.328 0.143 0.000 0.999 311 H CA 0.560 56.661 56.048 0.089 0.000 1.256 311 H CB -0.250 29.527 29.762 0.024 0.000 1.402 311 H HN 0.360 nan 8.280 nan 0.000 0.566 312 I N -1.664 118.781 120.570 -0.210 0.000 2.931 312 I HA 0.301 4.608 4.170 0.229 0.000 0.322 312 I C -2.346 173.856 176.117 0.142 0.000 1.446 312 I CA -2.028 59.244 61.300 -0.046 0.000 0.825 312 I CB 1.796 39.720 38.000 -0.127 0.000 2.195 312 I HN -0.252 nan 8.210 nan 0.000 0.608 313 P HA -0.100 nan 4.420 nan 0.000 0.220 313 P C 0.455 177.952 177.300 0.329 0.000 1.148 313 P CA 1.308 64.626 63.100 0.363 0.000 0.803 313 P CB 0.439 32.346 31.700 0.346 0.000 0.782 314 D N 0.553 121.048 120.400 0.159 0.000 2.106 314 D HA -0.030 4.748 4.640 0.229 0.000 0.203 314 D C 2.241 178.486 176.300 -0.093 0.000 0.977 314 D CA 1.539 55.537 54.000 -0.003 0.000 0.844 314 D CB -1.070 39.742 40.800 0.020 0.000 1.002 314 D HN 0.055 nan 8.370 nan 0.000 0.461 315 A N 0.970 123.739 122.820 -0.085 0.000 2.070 315 A HA -0.001 4.457 4.320 0.229 0.000 0.220 315 A C 2.214 179.742 177.584 -0.094 0.000 1.159 315 A CA 1.825 53.709 52.037 -0.255 0.000 0.656 315 A CB -0.648 18.208 19.000 -0.240 0.000 0.800 315 A HN 0.213 nan 8.150 nan 0.000 0.453 316 A N -0.238 122.619 122.820 0.061 0.000 1.978 316 A HA -0.175 4.282 4.320 0.229 0.000 0.220 316 A C 2.154 179.757 177.584 0.031 0.000 1.170 316 A CA 1.791 53.813 52.037 -0.025 0.000 0.636 316 A CB -0.589 18.430 19.000 0.031 0.000 0.810 316 A HN 0.568 nan 8.150 nan 0.000 0.448 317 M N -0.749 118.851 119.600 0.000 0.000 2.202 317 M HA -0.137 4.480 4.480 0.229 0.000 0.262 317 M C 2.065 178.286 176.300 -0.132 0.000 1.063 317 M CA 1.906 57.099 55.300 -0.178 0.000 1.097 317 M CB -0.735 31.588 32.600 -0.462 0.000 1.382 317 M HN 0.426 nan 8.290 nan 0.000 0.413 318 T N 0.952 115.408 114.554 -0.163 0.000 2.833 318 T HA -0.057 4.431 4.350 0.229 0.000 0.269 318 T C 1.775 176.497 174.700 0.036 0.000 1.054 318 T CA 0.901 62.919 62.100 -0.138 0.000 1.135 318 T CB -0.159 68.425 68.868 -0.474 0.000 0.869 318 T HN 0.232 nan 8.240 nan 0.000 0.466 319 I N 1.812 122.438 120.570 0.093 0.000 2.361 319 I HA -0.128 4.179 4.170 0.229 0.000 0.251 319 I C 2.873 178.993 176.117 0.004 0.000 1.133 319 I CA 0.945 62.275 61.300 0.049 0.000 1.413 319 I CB -1.571 36.337 38.000 -0.154 0.000 1.073 319 I HN 0.200 nan 8.210 nan 0.000 0.424 320 A N 1.153 123.966 122.820 -0.012 0.000 1.902 320 A HA -0.217 4.241 4.320 0.229 0.000 0.217 320 A C 2.432 179.981 177.584 -0.058 0.000 1.181 320 A CA 2.639 54.677 52.037 0.003 0.000 0.623 320 A CB -1.050 17.992 19.000 0.070 0.000 0.818 320 A HN 0.539 nan 8.150 nan 0.000 0.443 321 T N -3.950 110.522 114.554 -0.137 0.000 2.978 321 T HA -0.060 4.427 4.350 0.229 0.000 0.262 321 T C 1.757 176.488 174.700 0.052 0.000 1.063 321 T CA 1.676 63.667 62.100 -0.182 0.000 1.140 321 T CB -0.807 67.811 68.868 -0.416 0.000 0.886 321 T HN 0.291 nan 8.240 nan 0.000 0.470 322 T N 2.407 117.026 114.554 0.109 0.000 2.759 322 T HA 0.038 4.525 4.350 0.229 0.000 0.269 322 T C 2.410 177.240 174.700 0.216 0.000 1.042 322 T CA 1.235 63.468 62.100 0.222 0.000 1.140 322 T CB -0.802 68.163 68.868 0.163 0.000 0.864 322 T HN 0.607 nan 8.240 nan 0.000 0.455 323 A N 1.292 124.174 122.820 0.102 0.000 2.024 323 A HA -0.020 4.438 4.320 0.229 0.000 0.220 323 A C 2.198 179.793 177.584 0.019 0.000 1.164 323 A CA 1.089 53.166 52.037 0.066 0.000 0.643 323 A CB -0.883 18.142 19.000 0.042 0.000 0.806 323 A HN 0.529 nan 8.150 nan 0.000 0.451 324 L N -2.300 118.886 121.223 -0.061 0.000 2.265 324 L HA -0.130 4.347 4.340 0.229 0.000 0.215 324 L C 1.498 178.117 176.870 -0.417 0.000 1.117 324 L CA 0.935 55.605 54.840 -0.283 0.000 0.782 324 L CB -0.338 41.428 42.059 -0.487 0.000 0.914 324 L HN 0.444 nan 8.230 nan 0.000 0.441 325 F N -0.622 119.342 119.950 0.024 0.000 2.678 325 F HA 0.339 5.003 4.527 0.228 0.000 0.305 325 F C 1.230 177.047 175.800 0.029 0.000 1.090 325 F CA -0.429 57.589 58.000 0.030 0.000 1.272 325 F CB -0.098 38.923 39.000 0.034 0.000 1.060 325 F HN -0.131 nan 8.300 nan 0.000 0.576 326 A N 0.700 123.609 122.820 0.149 0.000 2.279 326 A HA 0.452 4.909 4.320 0.229 0.000 0.303 326 A C -0.004 177.621 177.584 0.068 0.000 1.108 326 A CA -0.652 51.448 52.037 0.106 0.000 0.830 326 A CB 0.552 19.606 19.000 0.090 0.000 1.106 326 A HN 0.161 nan 8.150 nan 0.000 0.493 327 K N 0.838 121.274 120.400 0.060 0.000 2.285 327 K HA 0.491 4.949 4.320 0.229 0.000 0.286 327 K C 0.417 177.040 176.600 0.039 0.000 1.072 327 K CA 0.885 57.199 56.287 0.044 0.000 0.913 327 K CB 0.049 32.573 32.500 0.041 0.000 1.067 327 K HN 1.739 nan 8.250 nan 0.000 0.479 328 G N 1.908 110.728 108.800 0.033 0.000 2.566 328 G HA2 -0.184 3.913 3.960 0.229 0.000 0.599 328 G HA3 -0.184 3.913 3.960 0.229 0.000 0.599 328 G C -0.945 173.975 174.900 0.034 0.000 1.292 328 G CA -0.867 44.252 45.100 0.031 0.000 0.922 328 G HN 0.505 nan 8.290 nan 0.000 0.514 329 T N 1.602 116.178 114.554 0.035 0.000 2.749 329 T HA 0.623 5.111 4.350 0.229 0.000 0.287 329 T C 0.402 175.133 174.700 0.052 0.000 0.970 329 T CA 0.268 62.393 62.100 0.041 0.000 0.980 329 T CB 1.209 70.101 68.868 0.039 0.000 0.924 329 T HN 0.720 nan 8.240 nan 0.000 0.456 330 T N 3.272 117.863 114.554 0.062 0.000 2.845 330 T HA 0.632 5.119 4.350 0.229 0.000 0.288 330 T C -0.059 174.697 174.700 0.094 0.000 0.980 330 T CA -0.565 61.584 62.100 0.081 0.000 1.071 330 T CB 0.977 69.894 68.868 0.082 0.000 0.941 330 T HN 0.695 nan 8.240 nan 0.000 0.487 331 A N 3.462 126.352 122.820 0.116 0.000 2.330 331 A HA 0.759 5.216 4.320 0.229 0.000 0.313 331 A C -0.600 177.103 177.584 0.199 0.000 1.124 331 A CA -0.709 51.405 52.037 0.129 0.000 0.774 331 A CB 0.596 19.640 19.000 0.075 0.000 1.198 331 A HN 0.851 nan 8.150 nan 0.000 0.465 332 I N 3.043 123.713 120.570 0.166 0.000 2.354 332 I HA 0.375 4.683 4.170 0.229 0.000 0.286 332 I C 0.194 176.394 176.117 0.139 0.000 1.007 332 I CA -0.200 61.210 61.300 0.183 0.000 1.167 332 I CB 1.259 39.181 38.000 -0.131 0.000 1.320 332 I HN 0.685 nan 8.210 nan 0.000 0.458 333 R N 3.927 124.557 120.500 0.218 0.000 2.787 333 R HA 0.421 4.898 4.340 0.229 0.000 0.271 333 R C 0.101 176.452 176.300 0.084 0.000 0.993 333 R CA -1.109 55.061 56.100 0.116 0.000 0.993 333 R CB 0.951 31.272 30.300 0.034 0.000 1.155 333 R HN 0.567 nan 8.270 nan 0.000 0.486 334 N N 0.449 119.191 118.700 0.070 0.000 2.746 334 N HA -0.137 4.740 4.740 0.229 0.000 0.250 334 N C -0.666 174.856 175.510 0.021 0.000 1.055 334 N CA 0.899 53.987 53.050 0.064 0.000 0.699 334 N CB -0.662 37.863 38.487 0.064 0.000 0.919 334 N HN 0.446 nan 8.380 nan 0.000 0.548 335 V N -1.631 118.224 119.914 -0.100 0.000 2.778 335 V HA 0.302 4.559 4.120 0.229 0.000 0.356 335 V C 1.544 177.504 176.094 -0.224 0.000 1.283 335 V CA -0.359 61.758 62.300 -0.305 0.000 1.247 335 V CB -0.304 30.939 31.823 -0.967 0.000 1.408 335 V HN 0.312 nan 8.190 nan 0.000 0.620 336 Y N 3.839 124.095 120.300 -0.074 0.000 2.102 336 Y HA -0.300 4.386 4.550 0.227 0.000 0.280 336 Y C 2.292 178.232 175.900 0.066 0.000 1.178 336 Y CA 2.822 60.920 58.100 -0.003 0.000 1.146 336 Y CB -0.042 38.438 38.460 0.033 0.000 0.968 336 Y HN 0.680 nan 8.280 nan 0.000 0.504 337 N N -1.031 117.714 118.700 0.074 0.000 2.609 337 N HA -0.199 4.678 4.740 0.229 0.000 0.190 337 N C 1.152 176.723 175.510 0.101 0.000 1.157 337 N CA 1.044 54.133 53.050 0.066 0.000 0.918 337 N CB -1.317 37.269 38.487 0.165 0.000 0.978 337 N HN 0.405 nan 8.380 nan 0.000 0.448 338 W N 1.621 122.831 121.300 -0.148 0.000 2.313 338 W HA -0.030 4.765 4.660 0.225 0.000 0.293 338 W C 1.971 178.367 176.519 -0.205 0.000 1.216 338 W CA 0.833 58.087 57.345 -0.152 0.000 1.223 338 W CB -0.407 28.970 29.460 -0.138 0.000 1.138 338 W HN 0.231 nan 8.180 nan 0.000 0.535 339 R N -0.186 120.245 120.500 -0.114 0.000 2.235 339 R HA -0.039 4.438 4.340 0.229 0.000 0.213 339 R C 1.286 177.524 176.300 -0.103 0.000 1.059 339 R CA 1.418 57.401 56.100 -0.195 0.000 0.997 339 R CB -0.481 29.550 30.300 -0.448 0.000 0.884 339 R HN 0.217 nan 8.270 nan 0.000 0.462 340 V N -2.643 117.238 119.914 -0.055 0.000 3.085 340 V HA 0.302 4.559 4.120 0.229 0.000 0.345 340 V C 0.380 176.490 176.094 0.027 0.000 1.397 340 V CA -0.406 61.910 62.300 0.027 0.000 1.165 340 V CB -0.070 31.810 31.823 0.095 0.000 1.153 340 V HN -0.023 nan 8.190 nan 0.000 0.495 341 K N 0.330 120.727 120.400 -0.005 0.000 2.443 341 K HA 0.488 4.945 4.320 0.229 0.000 0.284 341 K C 1.057 177.648 176.600 -0.015 0.000 0.992 341 K CA -0.234 56.044 56.287 -0.016 0.000 1.292 341 K CB 0.510 32.985 32.500 -0.041 0.000 1.705 341 K HN 0.020 nan 8.250 nan 0.000 0.778 342 E N 0.351 120.541 120.200 -0.015 0.000 2.118 342 E HA -0.120 4.367 4.350 0.229 0.000 0.195 342 E C 0.555 177.158 176.600 0.006 0.000 0.992 342 E CA 1.245 57.653 56.400 0.014 0.000 0.804 342 E CB 0.101 29.841 29.700 0.066 0.000 0.741 342 E HN 0.301 nan 8.360 nan 0.000 0.458 343 T N -1.432 113.100 114.554 -0.037 0.000 2.778 343 T HA 0.127 4.614 4.350 0.229 0.000 0.293 343 T C -1.749 172.894 174.700 -0.095 0.000 1.144 343 T CA -0.911 61.159 62.100 -0.050 0.000 1.010 343 T CB 1.258 70.088 68.868 -0.063 0.000 1.325 343 T HN -0.132 nan 8.240 nan 0.000 0.515 344 D N 1.148 121.485 120.400 -0.105 0.000 2.367 344 D HA 0.174 4.951 4.640 0.229 0.000 0.255 344 D C 1.131 177.335 176.300 -0.160 0.000 1.300 344 D CA 0.113 54.048 54.000 -0.108 0.000 0.959 344 D CB 0.494 41.242 40.800 -0.087 0.000 1.064 344 D HN 0.403 nan 8.370 nan 0.000 0.509 345 R N 2.668 123.094 120.500 -0.124 0.000 2.148 345 R HA 0.032 4.509 4.340 0.229 0.000 0.223 345 R C 2.020 178.340 176.300 0.033 0.000 1.088 345 R CA 0.471 56.457 56.100 -0.190 0.000 0.985 345 R CB 0.217 30.247 30.300 -0.451 0.000 0.880 345 R HN 0.451 nan 8.270 nan 0.000 0.451 346 L N 0.019 121.362 121.223 0.199 0.000 2.056 346 L HA -0.139 4.338 4.340 0.229 0.000 0.207 346 L C 2.596 179.483 176.870 0.027 0.000 1.078 346 L CA 1.288 56.246 54.840 0.196 0.000 0.749 346 L CB -0.473 41.621 42.059 0.059 0.000 0.901 346 L HN 0.236 nan 8.230 nan 0.000 0.433 347 A N -0.193 122.596 122.820 -0.051 0.000 1.902 347 A HA -0.157 4.300 4.320 0.229 0.000 0.217 347 A C 2.484 179.979 177.584 -0.149 0.000 1.181 347 A CA 1.715 53.700 52.037 -0.086 0.000 0.623 347 A CB -0.720 18.226 19.000 -0.090 0.000 0.818 347 A HN 0.406 nan 8.150 nan 0.000 0.443 348 A N -0.517 122.117 122.820 -0.310 0.000 1.873 348 A HA -0.088 4.369 4.320 0.229 0.000 0.215 348 A C 2.280 179.723 177.584 -0.235 0.000 1.186 348 A CA 1.752 53.448 52.037 -0.568 0.000 0.616 348 A CB -0.545 17.784 19.000 -1.119 0.000 0.823 348 A HN 0.507 nan 8.150 nan 0.000 0.442 349 M N -0.534 119.009 119.600 -0.096 0.000 2.117 349 M HA -0.155 4.462 4.480 0.229 0.000 0.262 349 M C 2.579 178.942 176.300 0.104 0.000 1.065 349 M CA 1.425 56.776 55.300 0.085 0.000 1.114 349 M CB -0.624 32.068 32.600 0.154 0.000 1.361 349 M HN 0.504 nan 8.290 nan 0.000 0.408 350 A N 0.298 123.151 122.820 0.055 0.000 1.883 350 A HA -0.164 4.294 4.320 0.229 0.000 0.217 350 A C 2.220 179.829 177.584 0.041 0.000 1.186 350 A CA 2.386 54.452 52.037 0.048 0.000 0.624 350 A CB -1.198 17.810 19.000 0.014 0.000 0.822 350 A HN 0.464 nan 8.150 nan 0.000 0.444 351 T N 0.030 114.593 114.554 0.016 0.000 2.674 351 T HA -0.117 4.370 4.350 0.229 0.000 0.265 351 T C 1.825 176.536 174.700 0.018 0.000 1.039 351 T CA 1.573 63.687 62.100 0.024 0.000 1.150 351 T CB -0.244 68.653 68.868 0.047 0.000 0.864 351 T HN 0.502 nan 8.240 nan 0.000 0.427 352 E N 1.111 121.304 120.200 -0.013 0.000 2.107 352 E HA 0.074 4.562 4.350 0.229 0.000 0.191 352 E C 2.373 179.012 176.600 0.065 0.000 0.982 352 E CA 0.485 56.803 56.400 -0.136 0.000 0.809 352 E CB -0.527 28.824 29.700 -0.581 0.000 0.756 352 E HN 0.449 nan 8.360 nan 0.000 0.459 353 L N 0.504 121.876 121.223 0.248 0.000 2.046 353 L HA -0.159 4.318 4.340 0.229 0.000 0.208 353 L C 2.616 179.569 176.870 0.139 0.000 1.077 353 L CA 1.228 56.232 54.840 0.273 0.000 0.747 353 L CB -0.309 41.873 42.059 0.205 0.000 0.896 353 L HN 0.040 nan 8.230 nan 0.000 0.432 354 R N 0.058 120.611 120.500 0.089 0.000 2.115 354 R HA -0.149 4.329 4.340 0.229 0.000 0.230 354 R C 2.247 178.575 176.300 0.047 0.000 1.111 354 R CA 1.090 57.223 56.100 0.055 0.000 0.976 354 R CB -0.177 30.146 30.300 0.039 0.000 0.870 354 R HN 0.317 nan 8.270 nan 0.000 0.445 355 K N 0.412 120.838 120.400 0.043 0.000 2.209 355 K HA -0.085 4.372 4.320 0.229 0.000 0.204 355 K C 1.830 178.462 176.600 0.053 0.000 1.048 355 K CA 1.408 57.713 56.287 0.029 0.000 0.940 355 K CB 0.090 32.589 32.500 -0.003 0.000 0.729 355 K HN 0.175 nan 8.250 nan 0.000 0.451 356 V N -3.570 116.398 119.914 0.090 0.000 3.649 356 V HA 0.341 4.598 4.120 0.229 0.000 0.275 356 V C 0.960 177.086 176.094 0.054 0.000 1.281 356 V CA 0.709 63.067 62.300 0.097 0.000 1.143 356 V CB 0.013 31.929 31.823 0.154 0.000 0.892 356 V HN 0.384 nan 8.190 nan 0.000 0.441 357 G N -0.522 108.304 108.800 0.044 0.000 2.211 357 G HA2 0.005 4.102 3.960 0.229 0.000 0.201 357 G HA3 0.005 4.102 3.960 0.229 0.000 0.201 357 G C 0.439 175.350 174.900 0.018 0.000 0.997 357 G CA 0.018 45.133 45.100 0.025 0.000 0.652 357 G HN 1.495 nan 8.290 nan 0.000 0.500 358 A N 0.649 123.484 122.820 0.025 0.000 2.406 358 A HA 0.677 5.135 4.320 0.229 0.000 0.243 358 A C 0.889 178.490 177.584 0.029 0.000 1.082 358 A CA 1.207 53.257 52.037 0.021 0.000 0.786 358 A CB 0.173 19.190 19.000 0.029 0.000 1.029 358 A HN 1.636 nan 8.150 nan 0.000 0.495 359 T N -0.836 113.734 114.554 0.027 0.000 2.795 359 T HA 0.620 5.108 4.350 0.229 0.000 0.282 359 T C -0.528 174.196 174.700 0.038 0.000 0.980 359 T CA -0.651 61.468 62.100 0.030 0.000 1.012 359 T CB 1.048 69.932 68.868 0.026 0.000 0.936 359 T HN 0.691 nan 8.240 nan 0.000 0.457 360 V N 2.511 122.449 119.914 0.040 0.000 2.668 360 V HA 0.449 4.707 4.120 0.229 0.000 0.304 360 V C -0.301 175.815 176.094 0.037 0.000 1.071 360 V CA -0.925 61.402 62.300 0.045 0.000 0.894 360 V CB 1.820 33.672 31.823 0.048 0.000 1.008 360 V HN 1.053 nan 8.190 nan 0.000 0.425 361 E N 3.571 123.801 120.200 0.050 0.000 2.146 361 E HA 0.292 4.779 4.350 0.229 0.000 0.282 361 E C -0.501 176.074 176.600 -0.041 0.000 0.989 361 E CA -0.380 56.041 56.400 0.034 0.000 0.799 361 E CB 1.104 30.870 29.700 0.109 0.000 1.088 361 E HN 0.775 nan 8.360 nan 0.000 0.397 362 E N 3.964 124.102 120.200 -0.104 0.000 2.014 362 E HA 0.289 4.776 4.350 0.229 0.000 0.275 362 E C -0.368 176.001 176.600 -0.385 0.000 0.997 362 E CA -0.488 55.793 56.400 -0.197 0.000 0.804 362 E CB 0.734 30.369 29.700 -0.108 0.000 1.090 362 E HN 0.675 nan 8.360 nan 0.000 0.401 363 G N 2.874 111.160 108.800 -0.857 0.000 2.557 363 G HA2 -0.029 4.068 3.960 0.229 0.000 0.292 363 G HA3 -0.029 4.068 3.960 0.229 0.000 0.292 363 G C 0.606 175.131 174.900 -0.626 0.000 1.237 363 G CA -0.308 44.026 45.100 -1.275 0.000 0.978 363 G HN 0.632 nan 8.290 nan 0.000 0.498 364 E N -0.642 119.364 120.200 -0.324 0.000 2.110 364 E HA -0.132 4.355 4.350 0.229 0.000 0.193 364 E C 1.084 177.712 176.600 0.047 0.000 0.988 364 E CA 2.020 58.398 56.400 -0.037 0.000 0.804 364 E CB 0.149 29.900 29.700 0.085 0.000 0.745 364 E HN 0.516 nan 8.360 nan 0.000 0.458 365 D N -1.503 118.921 120.400 0.040 0.000 2.692 365 D HA 0.130 4.907 4.640 0.229 0.000 0.290 365 D C -0.319 176.040 176.300 0.100 0.000 1.455 365 D CA -0.507 53.566 54.000 0.121 0.000 0.796 365 D CB -0.929 40.021 40.800 0.250 0.000 1.131 365 D HN 0.213 nan 8.370 nan 0.000 0.467 366 F N -1.428 118.467 119.950 -0.093 0.000 2.713 366 F HA 0.696 5.359 4.527 0.228 0.000 0.311 366 F C -2.011 173.723 175.800 -0.111 0.000 1.141 366 F CA -1.597 56.324 58.000 -0.132 0.000 0.939 366 F CB 1.462 40.428 39.000 -0.057 0.000 1.325 366 F HN -0.124 nan 8.300 nan 0.000 0.453 367 I N 2.161 122.784 120.570 0.088 0.000 2.656 367 I HA 0.687 4.994 4.170 0.229 0.000 0.292 367 I C -1.815 174.411 176.117 0.181 0.000 1.144 367 I CA -1.003 60.326 61.300 0.048 0.000 1.038 367 I CB 2.127 40.128 38.000 0.003 0.000 1.244 367 I HN 0.624 nan 8.210 nan 0.000 0.420 368 V N 8.081 128.102 119.914 0.180 0.000 2.409 368 V HA 0.518 4.775 4.120 0.229 0.000 0.291 368 V C -0.269 175.886 176.094 0.101 0.000 1.020 368 V CA -0.393 62.003 62.300 0.160 0.000 0.848 368 V CB 1.592 33.531 31.823 0.195 0.000 0.990 368 V HN 0.452 nan 8.190 nan 0.000 0.430 369 I N 3.629 124.248 120.570 0.082 0.000 2.418 369 I HA 0.437 4.744 4.170 0.229 0.000 0.287 369 I C -0.142 176.003 176.117 0.046 0.000 1.008 369 I CA -0.196 61.141 61.300 0.061 0.000 1.104 369 I CB 2.220 40.254 38.000 0.056 0.000 1.264 369 I HN 0.477 nan 8.210 nan 0.000 0.438 370 T N 7.311 121.887 114.554 0.037 0.000 2.772 370 T HA 0.384 4.871 4.350 0.229 0.000 0.288 370 T C -2.472 172.235 174.700 0.010 0.000 0.994 370 T CA -1.340 60.776 62.100 0.026 0.000 0.951 370 T CB 1.298 70.183 68.868 0.028 0.000 0.933 370 T HN 0.317 nan 8.240 nan 0.000 0.447 371 P HA 0.316 nan 4.420 nan 0.000 0.274 371 P C -2.643 174.640 177.300 -0.029 0.000 1.237 371 P CA -1.595 61.484 63.100 -0.034 0.000 0.793 371 P CB -0.092 31.578 31.700 -0.051 0.000 0.977 372 P HA 0.169 nan 4.420 nan 0.000 0.279 372 P C 0.675 177.956 177.300 -0.031 0.000 1.252 372 P CA -0.146 62.937 63.100 -0.028 0.000 0.811 372 P CB 0.538 32.222 31.700 -0.027 0.000 1.035 373 T N -0.523 114.025 114.554 -0.010 0.000 2.777 373 T HA -0.100 4.388 4.350 0.229 0.000 0.266 373 T C 0.787 175.486 174.700 -0.002 0.000 1.040 373 T CA 1.575 63.673 62.100 -0.002 0.000 1.141 373 T CB -0.232 68.641 68.868 0.008 0.000 0.868 373 T HN 0.338 nan 8.240 nan 0.000 0.444 374 K N 1.123 121.522 120.400 -0.001 0.000 2.413 374 K HA 0.471 4.928 4.320 0.229 0.000 0.257 374 K C -1.168 175.432 176.600 -0.001 0.000 0.946 374 K CA -0.512 55.779 56.287 0.007 0.000 0.823 374 K CB 0.635 33.146 32.500 0.018 0.000 1.109 374 K HN 0.060 nan 8.250 nan 0.000 0.427 375 L N 4.991 126.210 121.223 -0.007 0.000 2.439 375 L HA 0.372 4.850 4.340 0.229 0.000 0.269 375 L C 0.143 177.038 176.870 0.040 0.000 1.179 375 L CA -0.290 54.547 54.840 -0.004 0.000 0.828 375 L CB 0.523 42.569 42.059 -0.021 0.000 1.106 375 L HN 0.563 nan 8.230 nan 0.000 0.467 376 I N 1.455 122.060 120.570 0.058 0.000 2.412 376 I HA 0.180 4.487 4.170 0.229 0.000 0.296 376 I C 0.219 176.425 176.117 0.148 0.000 0.987 376 I CA -0.559 60.793 61.300 0.087 0.000 1.180 376 I CB 1.250 39.289 38.000 0.064 0.000 1.340 376 I HN 0.559 nan 8.210 nan 0.000 0.455 377 H N 5.545 124.638 119.070 0.037 0.000 2.955 377 H HA 0.491 5.184 4.556 0.229 0.000 0.290 377 H C -0.570 174.775 175.328 0.028 0.000 1.047 377 H CA -0.530 55.543 56.048 0.041 0.000 1.484 377 H CB 0.586 30.368 29.762 0.033 0.000 1.501 377 H HN 0.769 nan 8.280 nan 0.000 0.521 378 A N 3.785 126.771 122.820 0.277 0.000 2.469 378 A HA 0.670 5.128 4.320 0.229 0.000 0.299 378 A C -0.964 176.672 177.584 0.086 0.000 1.098 378 A CA -0.358 51.728 52.037 0.082 0.000 0.737 378 A CB 1.348 20.379 19.000 0.051 0.000 1.312 378 A HN 0.820 nan 8.150 nan 0.000 0.414 379 A N 2.005 124.811 122.820 -0.023 0.000 2.391 379 A HA 0.560 5.017 4.320 0.229 0.000 0.316 379 A C -0.170 177.373 177.584 -0.068 0.000 1.381 379 A CA -0.312 51.706 52.037 -0.033 0.000 0.998 379 A CB -0.490 18.469 19.000 -0.068 0.000 1.147 379 A HN 0.582 nan 8.150 nan 0.000 0.545 380 I N 2.789 123.315 120.570 -0.074 0.000 2.416 380 I HA 0.105 4.412 4.170 0.229 0.000 0.288 380 I C 0.002 176.014 176.117 -0.175 0.000 1.051 380 I CA -0.211 60.981 61.300 -0.180 0.000 1.375 380 I CB 0.538 38.391 38.000 -0.244 0.000 1.407 380 I HN 0.538 nan 8.210 nan 0.000 0.516 381 D N 4.706 124.978 120.400 -0.214 0.000 2.345 381 D HA 0.180 4.957 4.640 0.229 0.000 0.247 381 D C 1.152 177.323 176.300 -0.215 0.000 1.108 381 D CA 0.157 53.974 54.000 -0.305 0.000 0.894 381 D CB 1.748 42.238 40.800 -0.516 0.000 1.203 381 D HN 0.616 nan 8.370 nan 0.000 0.430 382 T N -1.425 113.011 114.554 -0.197 0.000 3.003 382 T HA 0.031 4.518 4.350 0.229 0.000 0.261 382 T C 0.642 175.439 174.700 0.162 0.000 1.003 382 T CA -0.323 61.800 62.100 0.037 0.000 0.917 382 T CB -0.179 68.694 68.868 0.009 0.000 1.084 382 T HN 0.464 nan 8.240 nan 0.000 0.522 383 Y N 2.515 122.781 120.300 -0.057 0.000 3.929 383 Y HA -0.195 4.492 4.550 0.229 0.000 0.225 383 Y C 0.154 176.039 175.900 -0.025 0.000 1.200 383 Y CA 0.541 58.614 58.100 -0.046 0.000 1.791 383 Y CB -3.025 35.400 38.460 -0.059 0.000 1.561 383 Y HN 0.356 nan 8.280 nan 0.000 0.657 384 D N -0.398 120.047 120.400 0.073 0.000 2.751 384 D HA -0.202 4.575 4.640 0.229 0.000 0.233 384 D C -0.331 176.027 176.300 0.097 0.000 1.149 384 D CA 1.671 55.713 54.000 0.069 0.000 0.682 384 D CB -0.581 40.252 40.800 0.055 0.000 1.068 384 D HN 0.633 nan 8.370 nan 0.000 0.429 385 D N -0.922 119.544 120.400 0.111 0.000 2.440 385 D HA 0.141 4.918 4.640 0.229 0.000 0.252 385 D C 1.474 177.831 176.300 0.094 0.000 1.180 385 D CA -0.600 53.474 54.000 0.123 0.000 0.894 385 D CB 0.426 41.249 40.800 0.039 0.000 1.111 385 D HN 0.376 nan 8.370 nan 0.000 0.544 386 H N 2.645 121.682 119.070 -0.055 0.000 2.330 386 H HA -0.190 4.502 4.556 0.227 0.000 0.290 386 H C 1.248 176.457 175.328 -0.198 0.000 1.111 386 H CA 1.363 57.349 56.048 -0.103 0.000 1.226 386 H CB 0.120 29.839 29.762 -0.072 0.000 1.355 386 H HN 0.218 nan 8.280 nan 0.000 0.485 387 R N -0.143 119.986 120.500 -0.618 0.000 2.148 387 R HA -0.010 4.467 4.340 0.229 0.000 0.223 387 R C 2.211 178.320 176.300 -0.318 0.000 1.088 387 R CA 1.062 56.836 56.100 -0.543 0.000 0.985 387 R CB -0.014 29.950 30.300 -0.561 0.000 0.880 387 R HN 0.400 nan 8.270 nan 0.000 0.451 388 M N 0.393 119.887 119.600 -0.177 0.000 2.117 388 M HA -0.077 4.541 4.480 0.229 0.000 0.262 388 M C 2.444 178.775 176.300 0.051 0.000 1.065 388 M CA 1.506 56.812 55.300 0.009 0.000 1.114 388 M CB -0.938 31.692 32.600 0.050 0.000 1.361 388 M HN 0.148 nan 8.290 nan 0.000 0.408 389 A N 0.173 122.960 122.820 -0.055 0.000 1.877 389 A HA -0.164 4.293 4.320 0.229 0.000 0.216 389 A C 2.246 179.678 177.584 -0.254 0.000 1.186 389 A CA 1.708 53.731 52.037 -0.023 0.000 0.620 389 A CB -0.568 18.457 19.000 0.043 0.000 0.822 389 A HN 0.483 nan 8.150 nan 0.000 0.443 390 M N -1.159 118.011 119.600 -0.718 0.000 2.132 390 M HA -0.163 4.454 4.480 0.229 0.000 0.263 390 M C 2.422 178.163 176.300 -0.932 0.000 1.065 390 M CA 1.315 55.733 55.300 -1.470 0.000 1.122 390 M CB -0.675 30.459 32.600 -2.443 0.000 1.365 390 M HN 0.543 nan 8.290 nan 0.000 0.411 391 C N -0.164 118.840 119.300 -0.494 0.000 2.429 391 C HA -0.149 4.448 4.460 0.229 0.000 0.277 391 C C 2.460 177.266 174.990 -0.306 0.000 1.262 391 C CA 0.768 59.629 59.018 -0.262 0.000 1.733 391 C CB -1.095 26.506 27.740 -0.230 0.000 2.010 391 C HN 0.441 nan 8.230 nan 0.000 0.483 392 F N 1.968 121.848 119.950 -0.118 0.000 2.661 392 F HA -0.064 4.601 4.527 0.229 0.000 0.298 392 F C 2.600 178.418 175.800 0.030 0.000 1.137 392 F CA 1.177 59.169 58.000 -0.013 0.000 1.454 392 F CB -0.480 38.525 39.000 0.008 0.000 1.103 392 F HN 0.273 nan 8.300 nan 0.000 0.577 393 S N 0.325 116.064 115.700 0.065 0.000 2.419 393 S HA -0.208 4.399 4.470 0.229 0.000 0.235 393 S C 1.900 176.570 174.600 0.116 0.000 1.019 393 S CA 1.077 59.338 58.200 0.103 0.000 0.982 393 S CB -0.938 62.192 63.200 -0.117 0.000 0.789 393 S HN 0.480 nan 8.310 nan 0.000 0.490 394 L N 1.084 122.321 121.223 0.024 0.000 2.362 394 L HA -0.001 4.476 4.340 0.229 0.000 0.219 394 L C 2.450 179.511 176.870 0.319 0.000 1.134 394 L CA 0.434 55.369 54.840 0.160 0.000 0.807 394 L CB -0.700 41.415 42.059 0.093 0.000 0.927 394 L HN 0.247 nan 8.230 nan 0.000 0.447 395 V N 0.495 120.586 119.914 0.295 0.000 2.469 395 V HA -0.286 3.971 4.120 0.229 0.000 0.251 395 V C 2.659 178.958 176.094 0.342 0.000 1.064 395 V CA 1.755 64.262 62.300 0.345 0.000 1.066 395 V CB -0.797 31.174 31.823 0.246 0.000 0.667 395 V HN 0.525 nan 8.190 nan 0.000 0.461 396 A N -0.441 122.547 122.820 0.280 0.000 2.216 396 A HA 0.058 4.515 4.320 0.229 0.000 0.214 396 A C 1.399 179.094 177.584 0.185 0.000 1.160 396 A CA 0.587 52.749 52.037 0.208 0.000 0.725 396 A CB -0.538 18.586 19.000 0.207 0.000 0.784 396 A HN 0.544 nan 8.150 nan 0.000 0.472 397 L N 1.802 123.147 121.223 0.204 0.000 2.437 397 L HA 0.204 4.681 4.340 0.229 0.000 0.243 397 L C 0.489 177.404 176.870 0.075 0.000 1.346 397 L CA 0.045 54.910 54.840 0.041 0.000 1.233 397 L CB -1.095 40.882 42.059 -0.138 0.000 1.436 397 L HN 0.548 nan 8.230 nan 0.000 0.416 398 S N -1.722 114.068 115.700 0.150 0.000 2.680 398 S HA 0.134 4.742 4.470 0.229 0.000 0.276 398 S C -0.225 174.444 174.600 0.116 0.000 1.189 398 S CA -0.406 57.918 58.200 0.207 0.000 0.909 398 S CB 0.959 64.367 63.200 0.346 0.000 1.227 398 S HN 0.287 nan 8.310 nan 0.000 0.501 399 D N 0.291 120.753 120.400 0.105 0.000 2.328 399 D HA 0.277 5.054 4.640 0.229 0.000 0.226 399 D C 0.101 176.430 176.300 0.048 0.000 1.066 399 D CA 0.187 54.224 54.000 0.063 0.000 0.861 399 D CB -0.159 40.674 40.800 0.055 0.000 0.912 399 D HN 0.476 nan 8.370 nan 0.000 0.521 400 T N 0.862 115.448 114.554 0.053 0.000 2.893 400 T HA 0.487 4.974 4.350 0.229 0.000 0.293 400 T C -2.794 171.877 174.700 -0.047 0.000 1.027 400 T CA -1.499 60.609 62.100 0.013 0.000 0.988 400 T CB 2.552 71.446 68.868 0.043 0.000 1.043 400 T HN -0.181 nan 8.240 nan 0.000 0.461 401 P HA 0.422 nan 4.420 nan 0.000 0.273 401 P C -1.007 176.071 177.300 -0.369 0.000 1.250 401 P CA -0.573 62.309 63.100 -0.363 0.000 0.793 401 P CB 0.623 31.900 31.700 -0.705 0.000 1.011 402 V N 0.175 119.979 119.914 -0.183 0.000 2.789 402 V HA 0.469 4.726 4.120 0.229 0.000 0.311 402 V C -0.950 175.199 176.094 0.092 0.000 1.073 402 V CA -0.320 61.997 62.300 0.029 0.000 0.921 402 V CB 2.299 34.218 31.823 0.160 0.000 1.009 402 V HN 0.448 nan 8.190 nan 0.000 0.426 403 T N 7.479 122.162 114.554 0.215 0.000 2.779 403 T HA 0.582 5.069 4.350 0.229 0.000 0.280 403 T C -0.547 174.195 174.700 0.070 0.000 0.987 403 T CA -0.242 61.948 62.100 0.149 0.000 0.966 403 T CB 0.830 69.805 68.868 0.178 0.000 0.933 403 T HN 0.427 nan 8.240 nan 0.000 0.442 404 I N 4.215 124.796 120.570 0.018 0.000 2.330 404 I HA 0.319 4.626 4.170 0.229 0.000 0.289 404 I C 0.148 176.240 176.117 -0.042 0.000 1.001 404 I CA -0.949 60.352 61.300 0.002 0.000 1.193 404 I CB 0.978 38.991 38.000 0.022 0.000 1.345 404 I HN 0.497 nan 8.210 nan 0.000 0.461 405 N N 4.483 123.153 118.700 -0.049 0.000 2.525 405 N HA 0.028 4.905 4.740 0.229 0.000 0.271 405 N C 0.276 175.757 175.510 -0.049 0.000 1.194 405 N CA 0.034 53.046 53.050 -0.064 0.000 0.964 405 N CB 0.432 38.863 38.487 -0.094 0.000 1.126 405 N HN 0.512 nan 8.380 nan 0.000 0.452 406 D N 0.265 120.638 120.400 -0.045 0.000 2.697 406 D HA -0.121 4.656 4.640 0.229 0.000 0.235 406 D C -1.494 174.814 176.300 0.013 0.000 1.167 406 D CA -0.000 53.987 54.000 -0.020 0.000 0.656 406 D CB -0.035 40.751 40.800 -0.023 0.000 1.025 406 D HN 0.418 nan 8.370 nan 0.000 0.419 407 P HA -0.183 nan 4.420 nan 0.000 0.222 407 P C 1.132 178.532 177.300 0.167 0.000 1.147 407 P CA 0.697 63.838 63.100 0.069 0.000 0.790 407 P CB 0.197 31.783 31.700 -0.189 0.000 0.780 408 K N 0.169 120.624 120.400 0.091 0.000 2.515 408 K HA -0.059 4.398 4.320 0.229 0.000 0.196 408 K C 2.057 178.715 176.600 0.097 0.000 1.038 408 K CA 0.903 57.251 56.287 0.101 0.000 0.967 408 K CB -1.458 31.080 32.500 0.062 0.000 0.780 408 K HN 0.376 nan 8.250 nan 0.000 0.483 409 C N 0.491 119.844 119.300 0.089 0.000 2.422 409 C HA -0.052 4.545 4.460 0.229 0.000 0.286 409 C C 2.570 177.618 174.990 0.097 0.000 1.412 409 C CA 0.926 59.993 59.018 0.081 0.000 1.786 409 C CB -1.770 26.013 27.740 0.073 0.000 1.835 409 C HN 0.509 nan 8.230 nan 0.000 0.533 410 T N 0.648 115.265 114.554 0.106 0.000 2.977 410 T HA -0.156 4.331 4.350 0.229 0.000 0.271 410 T C 1.690 176.456 174.700 0.111 0.000 1.105 410 T CA 1.835 63.984 62.100 0.081 0.000 1.116 410 T CB -0.941 67.919 68.868 -0.013 0.000 0.878 410 T HN 0.873 nan 8.240 nan 0.000 0.509 411 S N 1.215 116.971 115.700 0.093 0.000 2.465 411 S HA -0.112 4.495 4.470 0.229 0.000 0.241 411 S C 1.911 176.523 174.600 0.020 0.000 1.000 411 S CA 1.059 59.305 58.200 0.077 0.000 0.964 411 S CB -0.567 62.670 63.200 0.062 0.000 0.763 411 S HN 0.678 nan 8.310 nan 0.000 0.512 412 K N 1.484 121.854 120.400 -0.051 0.000 2.063 412 K HA -0.141 4.317 4.320 0.229 0.000 0.208 412 K C 1.875 178.372 176.600 -0.171 0.000 1.048 412 K CA 1.871 58.047 56.287 -0.185 0.000 0.928 412 K CB -0.225 31.997 32.500 -0.463 0.000 0.713 412 K HN 0.712 nan 8.250 nan 0.000 0.442 413 T N -3.999 110.507 114.554 -0.080 0.000 3.009 413 T HA 0.159 4.647 4.350 0.229 0.000 0.267 413 T C -0.073 174.739 174.700 0.186 0.000 0.942 413 T CA -0.602 61.525 62.100 0.046 0.000 0.883 413 T CB 0.469 69.409 68.868 0.121 0.000 1.192 413 T HN 0.047 nan 8.240 nan 0.000 0.524 414 F N 2.138 122.122 119.950 0.057 0.000 2.946 414 F HA 0.439 5.105 4.527 0.231 0.000 0.399 414 F C -2.749 173.114 175.800 0.105 0.000 1.269 414 F CA -2.928 55.132 58.000 0.099 0.000 1.165 414 F CB 1.648 40.723 39.000 0.125 0.000 2.380 414 F HN -0.189 nan 8.300 nan 0.000 0.589 415 P HA -0.112 nan 4.420 nan 0.000 0.217 415 P C 0.645 178.065 177.300 0.199 0.000 1.148 415 P CA 1.504 64.733 63.100 0.215 0.000 0.828 415 P CB 0.381 32.175 31.700 0.157 0.000 0.783 416 D N -2.378 118.184 120.400 0.270 0.000 2.336 416 D HA -0.011 4.767 4.640 0.229 0.000 0.228 416 D C 1.406 177.654 176.300 -0.086 0.000 1.120 416 D CA -0.298 53.797 54.000 0.158 0.000 0.839 416 D CB -0.703 40.221 40.800 0.206 0.000 0.932 416 D HN 0.153 nan 8.370 nan 0.000 0.509 417 Y N 0.897 120.849 120.300 -0.580 0.000 2.040 417 Y HA -0.344 4.343 4.550 0.228 0.000 0.275 417 Y C 1.624 177.206 175.900 -0.530 0.000 1.171 417 Y CA 1.791 59.192 58.100 -1.166 0.000 1.123 417 Y CB -0.456 37.229 38.460 -1.291 0.000 0.963 417 Y HN -0.102 nan 8.280 nan 0.000 0.493 418 F N 0.561 120.368 119.950 -0.238 0.000 2.216 418 F HA -0.180 4.485 4.527 0.230 0.000 0.300 418 F C 2.222 177.948 175.800 -0.124 0.000 1.085 418 F CA 1.747 59.659 58.000 -0.146 0.000 1.326 418 F CB -0.632 38.393 39.000 0.041 0.000 1.027 418 F HN 0.111 nan 8.300 nan 0.000 0.497 419 D N 0.010 120.429 120.400 0.032 0.000 2.117 419 D HA -0.113 4.665 4.640 0.229 0.000 0.198 419 D C 2.211 178.471 176.300 -0.067 0.000 0.982 419 D CA 0.940 54.943 54.000 0.006 0.000 0.828 419 D CB -0.158 40.658 40.800 0.026 0.000 0.967 419 D HN 0.077 nan 8.370 nan 0.000 0.464 420 K N 0.222 120.541 120.400 -0.136 0.000 2.097 420 K HA -0.098 4.360 4.320 0.229 0.000 0.205 420 K C 2.046 178.514 176.600 -0.221 0.000 1.050 420 K CA 0.304 56.470 56.287 -0.203 0.000 0.938 420 K CB -0.740 31.652 32.500 -0.181 0.000 0.718 420 K HN 0.191 nan 8.250 nan 0.000 0.442 421 F N 1.969 121.693 119.950 -0.377 0.000 2.134 421 F HA -0.131 4.533 4.527 0.229 0.000 0.299 421 F C 2.173 177.906 175.800 -0.112 0.000 1.097 421 F CA 1.102 58.974 58.000 -0.212 0.000 1.264 421 F CB -0.548 38.213 39.000 -0.398 0.000 1.001 421 F HN 0.016 nan 8.300 nan 0.000 0.479 422 A N 0.389 123.157 122.820 -0.087 0.000 1.933 422 A HA -0.259 4.198 4.320 0.229 0.000 0.218 422 A C 2.149 179.641 177.584 -0.154 0.000 1.175 422 A CA 1.714 53.669 52.037 -0.136 0.000 0.628 422 A CB -1.096 17.883 19.000 -0.035 0.000 0.814 422 A HN 0.683 nan 8.150 nan 0.000 0.444 423 Q N -0.379 119.340 119.800 -0.135 0.000 2.436 423 Q HA 0.067 4.544 4.340 0.229 0.000 0.209 423 Q C 1.384 177.297 176.000 -0.145 0.000 0.965 423 Q CA 1.116 56.844 55.803 -0.124 0.000 0.910 423 Q CB -0.340 28.332 28.738 -0.111 0.000 0.980 423 Q HN 0.619 nan 8.270 nan 0.000 0.491 424 L N 0.505 121.618 121.223 -0.184 0.000 2.529 424 L HA 0.207 4.685 4.340 0.229 0.000 0.223 424 L C 0.296 177.051 176.870 -0.191 0.000 1.113 424 L CA -0.313 54.427 54.840 -0.167 0.000 0.861 424 L CB 0.461 42.441 42.059 -0.132 0.000 1.012 424 L HN 0.002 nan 8.230 nan 0.000 0.461 425 S N 1.286 116.836 115.700 -0.251 0.000 2.411 425 S HA 0.420 5.027 4.470 0.229 0.000 0.294 425 S C 0.063 174.567 174.600 -0.160 0.000 1.115 425 S CA -0.712 57.329 58.200 -0.265 0.000 1.071 425 S CB 0.729 63.703 63.200 -0.375 0.000 0.967 425 S HN 0.142 nan 8.310 nan 0.000 0.488 426 R N 0.000 120.426 120.500 -0.124 0.000 2.786 426 R HA 0.000 4.477 4.340 0.229 0.000 0.208 426 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 426 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535