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 1qp4_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.681 174.700 -0.032 0.000 1.109 3 T CA 0.000 62.154 62.100 0.089 0.000 1.349 3 T CB 0.000 69.001 68.868 0.222 0.000 0.612 4 I N 1.493 122.050 120.570 -0.021 0.000 2.286 4 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 4 I C 1.951 177.954 176.117 -0.191 0.000 1.115 4 I CA 1.590 62.755 61.300 -0.224 0.000 1.392 4 I CB 0.056 38.011 38.000 -0.076 0.000 1.065 4 I HN 0.139 nan 8.210 nan 0.000 0.418 5 K N 0.908 121.251 120.400 -0.094 0.000 2.097 5 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 5 K C 1.594 178.141 176.600 -0.087 0.000 1.049 5 K CA 1.672 57.914 56.287 -0.075 0.000 0.933 5 K CB -0.234 32.243 32.500 -0.039 0.000 0.717 5 K HN 0.410 nan 8.250 nan 0.000 0.442 6 D N -0.076 120.271 120.400 -0.088 0.000 2.144 6 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 6 D C 1.900 178.130 176.300 -0.116 0.000 0.978 6 D CA 1.094 55.048 54.000 -0.075 0.000 0.833 6 D CB -0.305 40.474 40.800 -0.035 0.000 0.961 6 D HN -0.011 nan 8.370 nan 0.000 0.470 7 V N 1.983 121.767 119.914 -0.216 0.000 2.261 7 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 7 V C 2.728 178.721 176.094 -0.168 0.000 1.047 7 V CA 1.785 63.943 62.300 -0.237 0.000 1.015 7 V CB -1.104 30.453 31.823 -0.444 0.000 0.642 7 V HN 0.172 nan 8.190 nan 0.000 0.446 8 A N 0.281 122.999 122.820 -0.170 0.000 1.884 8 A HA -0.379 3.941 4.320 -0.000 0.000 0.219 8 A C 2.287 179.820 177.584 -0.086 0.000 1.197 8 A CA 2.822 54.785 52.037 -0.123 0.000 0.637 8 A CB -0.666 18.271 19.000 -0.106 0.000 0.827 8 A HN 0.526 nan 8.150 nan 0.000 0.450 9 K N -0.773 119.583 120.400 -0.073 0.000 2.063 9 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 9 K C 2.249 178.823 176.600 -0.043 0.000 1.048 9 K CA 1.834 58.091 56.287 -0.050 0.000 0.928 9 K CB -0.181 32.294 32.500 -0.041 0.000 0.713 9 K HN 0.355 nan 8.250 nan 0.000 0.442 10 R N -0.155 120.316 120.500 -0.048 0.000 2.081 10 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 10 R C 1.609 177.888 176.300 -0.034 0.000 1.131 10 R CA 1.706 57.786 56.100 -0.034 0.000 0.960 10 R CB -0.424 29.857 30.300 -0.031 0.000 0.856 10 R HN 0.263 nan 8.270 nan 0.000 0.436 11 A N 0.192 122.981 122.820 -0.052 0.000 2.278 11 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 11 A C -0.298 177.257 177.584 -0.048 0.000 1.213 11 A CA 0.322 52.328 52.037 -0.052 0.000 0.840 11 A CB -0.758 18.196 19.000 -0.077 0.000 0.866 11 A HN 0.674 nan 8.150 nan 0.000 0.489 12 N N -1.403 117.271 118.700 -0.044 0.000 2.705 12 N HA -0.114 4.626 4.740 -0.000 0.000 0.255 12 N C -0.319 175.166 175.510 -0.042 0.000 1.008 12 N CA 0.695 53.723 53.050 -0.037 0.000 0.742 12 N CB -2.208 36.263 38.487 -0.026 0.000 0.906 12 N HN 0.984 nan 8.380 nan 0.000 0.541 13 V N -4.792 115.090 119.914 -0.052 0.000 3.188 13 V HA 0.843 4.962 4.120 -0.000 0.000 0.305 13 V C 0.612 176.674 176.094 -0.054 0.000 1.232 13 V CA -0.719 61.549 62.300 -0.053 0.000 1.043 13 V CB 1.658 33.439 31.823 -0.069 0.000 1.068 13 V HN 0.371 nan 8.190 nan 0.000 0.439 14 S N 0.716 116.390 115.700 -0.043 0.000 2.580 14 S HA 0.175 4.645 4.470 -0.000 0.000 0.266 14 S C 1.305 175.874 174.600 -0.051 0.000 1.354 14 S CA 0.614 58.792 58.200 -0.037 0.000 1.008 14 S CB 0.932 64.120 63.200 -0.020 0.000 0.898 14 S HN 1.793 nan 8.310 nan 0.000 0.555 15 T N -0.512 114.012 114.554 -0.050 0.000 2.904 15 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 15 T C 1.833 176.505 174.700 -0.047 0.000 1.059 15 T CA 1.439 63.498 62.100 -0.068 0.000 1.137 15 T CB -1.457 67.377 68.868 -0.056 0.000 0.879 15 T HN 0.695 nan 8.240 nan 0.000 0.467 16 T N 2.187 116.735 114.554 -0.010 0.000 2.699 16 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 16 T C 2.149 176.912 174.700 0.106 0.000 1.036 16 T CA 1.979 64.107 62.100 0.047 0.000 1.147 16 T CB -1.024 67.896 68.868 0.086 0.000 0.862 16 T HN 0.486 nan 8.240 nan 0.000 0.446 17 T N 1.739 116.316 114.554 0.038 0.000 2.614 17 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 17 T C 2.185 176.860 174.700 -0.041 0.000 1.055 17 T CA 1.344 63.451 62.100 0.012 0.000 1.162 17 T CB -0.720 68.118 68.868 -0.050 0.000 0.863 17 T HN 0.129 nan 8.240 nan 0.000 0.414 18 V N 1.512 121.361 119.914 -0.108 0.000 2.280 18 V HA -0.266 3.854 4.120 -0.000 0.000 0.258 18 V C 2.641 178.639 176.094 -0.161 0.000 1.081 18 V CA 2.360 64.550 62.300 -0.183 0.000 1.070 18 V CB -1.073 30.630 31.823 -0.201 0.000 0.666 18 V HN 0.605 nan 8.190 nan 0.000 0.450 19 S N -0.963 114.671 115.700 -0.109 0.000 2.404 19 S HA -0.297 4.173 4.470 -0.000 0.000 0.216 19 S C 1.990 176.508 174.600 -0.137 0.000 1.039 19 S CA 1.927 60.051 58.200 -0.126 0.000 1.062 19 S CB -0.643 62.460 63.200 -0.161 0.000 1.046 19 S HN 0.718 nan 8.310 nan 0.000 0.415 20 H N 0.621 119.643 119.070 -0.080 0.000 2.400 20 H HA -0.121 4.434 4.556 -0.002 0.000 0.295 20 H C 2.386 177.652 175.328 -0.104 0.000 1.118 20 H CA 1.949 57.954 56.048 -0.072 0.000 1.256 20 H CB -0.997 28.725 29.762 -0.068 0.000 1.365 20 H HN 0.472 nan 8.280 nan 0.000 0.502 21 V N 0.205 120.088 119.914 -0.051 0.000 2.453 21 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 21 V C 2.302 178.274 176.094 -0.202 0.000 1.048 21 V CA 1.293 63.486 62.300 -0.177 0.000 1.049 21 V CB -0.587 31.029 31.823 -0.345 0.000 0.672 21 V HN 0.088 nan 8.190 nan 0.000 0.457 22 I N 2.458 122.896 120.570 -0.220 0.000 2.286 22 I HA -0.128 4.041 4.170 -0.000 0.000 0.248 22 I C 1.844 177.971 176.117 0.016 0.000 1.115 22 I CA 1.542 62.765 61.300 -0.127 0.000 1.392 22 I CB -0.731 37.228 38.000 -0.068 0.000 1.065 22 I HN 0.614 nan 8.210 nan 0.000 0.418 23 N N 1.027 119.722 118.700 -0.008 0.000 2.282 23 N HA 0.076 4.815 4.740 -0.000 0.000 0.240 23 N C -0.527 175.008 175.510 0.042 0.000 1.182 23 N CA -0.138 52.925 53.050 0.022 0.000 0.874 23 N CB 0.346 38.827 38.487 -0.011 0.000 1.126 23 N HN 0.256 nan 8.380 nan 0.000 0.516 24 K N 0.323 120.756 120.400 0.055 0.000 3.356 24 K HA -0.197 4.122 4.320 -0.000 0.000 0.270 24 K C 0.425 177.080 176.600 0.092 0.000 0.901 24 K CA 0.646 56.976 56.287 0.072 0.000 0.688 24 K CB -1.988 30.560 32.500 0.080 0.000 1.460 24 K HN 0.145 nan 8.250 nan 0.000 0.458 25 T N -0.218 114.413 114.554 0.129 0.000 3.086 25 T HA 0.042 4.391 4.350 -0.000 0.000 0.250 25 T C 0.253 175.118 174.700 0.275 0.000 1.074 25 T CA 0.259 62.459 62.100 0.168 0.000 0.988 25 T CB 0.023 68.929 68.868 0.063 0.000 0.988 25 T HN 0.644 nan 8.240 nan 0.000 0.530 26 R N -0.649 119.985 120.500 0.223 0.000 2.753 26 R HA 0.277 4.617 4.340 -0.000 0.000 0.272 26 R C -1.545 174.791 176.300 0.061 0.000 1.034 26 R CA -0.888 55.267 56.100 0.092 0.000 0.869 26 R CB -0.209 30.033 30.300 -0.097 0.000 1.264 26 R HN 0.052 nan 8.270 nan 0.000 0.481 27 F N 2.416 122.340 119.950 -0.043 0.000 2.518 27 F HA 0.486 5.012 4.527 -0.001 0.000 0.359 27 F C -0.905 174.865 175.800 -0.049 0.000 1.118 27 F CA 0.595 58.577 58.000 -0.031 0.000 1.287 27 F CB 1.030 40.017 39.000 -0.022 0.000 1.132 27 F HN 0.246 nan 8.300 nan 0.000 0.587 28 V N 5.228 124.367 119.914 -1.290 0.000 2.777 28 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 28 V C -0.158 175.332 176.094 -1.007 0.000 1.112 28 V CA -1.036 60.746 62.300 -0.865 0.000 0.917 28 V CB 1.086 32.667 31.823 -0.403 0.000 1.018 28 V HN 1.146 nan 8.190 nan 0.000 0.426 29 A N 2.512 125.026 122.820 -0.510 0.000 2.603 29 A HA 0.060 4.379 4.320 -0.000 0.000 0.235 29 A C 1.292 178.771 177.584 -0.175 0.000 1.035 29 A CA 0.734 52.655 52.037 -0.192 0.000 0.755 29 A CB -0.065 18.914 19.000 -0.036 0.000 0.954 29 A HN 1.034 nan 8.150 nan 0.000 0.511 30 E N 1.192 121.351 120.200 -0.068 0.000 2.013 30 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 30 E C 1.862 178.452 176.600 -0.018 0.000 1.018 30 E CA 2.117 58.501 56.400 -0.027 0.000 0.834 30 E CB -0.139 29.578 29.700 0.028 0.000 0.770 30 E HN 0.936 nan 8.360 nan 0.000 0.459 31 E N -0.146 120.052 120.200 -0.003 0.000 2.065 31 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 31 E C 2.156 178.744 176.600 -0.020 0.000 1.016 31 E CA 1.875 58.275 56.400 -0.000 0.000 0.818 31 E CB -0.621 29.081 29.700 0.003 0.000 0.749 31 E HN 0.145 nan 8.360 nan 0.000 0.453 32 T N 0.858 115.383 114.554 -0.048 0.000 2.607 32 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 32 T C 1.836 176.476 174.700 -0.100 0.000 1.049 32 T CA 1.733 63.788 62.100 -0.075 0.000 1.162 32 T CB -0.315 68.496 68.868 -0.095 0.000 0.863 32 T HN 0.202 nan 8.240 nan 0.000 0.424 33 R N 0.867 121.296 120.500 -0.118 0.000 2.112 33 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 33 R C 2.291 178.565 176.300 -0.042 0.000 1.137 33 R CA 2.211 58.231 56.100 -0.133 0.000 0.944 33 R CB -0.443 29.809 30.300 -0.080 0.000 0.857 33 R HN 0.563 nan 8.270 nan 0.000 0.435 34 N N -0.228 118.502 118.700 0.050 0.000 2.043 34 N HA -0.201 4.538 4.740 -0.000 0.000 0.193 34 N C 1.876 177.444 175.510 0.097 0.000 1.037 34 N CA 1.266 54.394 53.050 0.129 0.000 0.851 34 N CB -0.274 38.265 38.487 0.086 0.000 1.027 34 N HN 0.271 nan 8.380 nan 0.000 0.422 35 A N 1.009 123.843 122.820 0.023 0.000 1.903 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 35 A C 2.433 180.009 177.584 -0.014 0.000 1.191 35 A CA 1.647 53.688 52.037 0.005 0.000 0.638 35 A CB -1.015 17.972 19.000 -0.022 0.000 0.823 35 A HN 0.144 nan 8.150 nan 0.000 0.451 36 V N -2.574 117.285 119.914 -0.093 0.000 2.358 36 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 36 V C 2.229 178.245 176.094 -0.131 0.000 1.047 36 V CA 1.740 63.926 62.300 -0.190 0.000 1.035 36 V CB -1.144 30.469 31.823 -0.351 0.000 0.658 36 V HN 0.782 nan 8.190 nan 0.000 0.452 37 W N 0.047 121.333 121.300 -0.023 0.000 2.374 37 W HA -0.143 4.519 4.660 0.002 0.000 0.288 37 W C 2.572 179.083 176.519 -0.013 0.000 1.218 37 W CA 0.930 58.268 57.345 -0.012 0.000 1.245 37 W CB -0.185 29.266 29.460 -0.014 0.000 1.126 37 W HN 0.233 nan 8.180 nan 0.000 0.545 38 A N 0.472 123.443 122.820 0.253 0.000 1.845 38 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 38 A C 2.006 179.656 177.584 0.109 0.000 1.195 38 A CA 2.460 54.584 52.037 0.145 0.000 0.616 38 A CB -1.481 17.572 19.000 0.087 0.000 0.832 38 A HN 0.213 nan 8.150 nan 0.000 0.443 39 A N -0.147 122.711 122.820 0.064 0.000 1.917 39 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 39 A C 2.089 179.710 177.584 0.063 0.000 1.182 39 A CA 1.723 53.779 52.037 0.031 0.000 0.633 39 A CB -0.645 18.337 19.000 -0.030 0.000 0.819 39 A HN 0.467 nan 8.150 nan 0.000 0.448 40 I N -0.642 119.989 120.570 0.102 0.000 2.194 40 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 40 I C 2.188 178.432 176.117 0.212 0.000 1.093 40 I CA 1.721 63.140 61.300 0.198 0.000 1.355 40 I CB -0.678 37.560 38.000 0.396 0.000 1.046 40 I HN 0.259 nan 8.210 nan 0.000 0.413 41 K N 0.970 121.474 120.400 0.172 0.000 2.007 41 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 41 K C 1.913 178.529 176.600 0.027 0.000 1.047 41 K CA 1.085 57.407 56.287 0.058 0.000 0.937 41 K CB -0.690 31.823 32.500 0.022 0.000 0.718 41 K HN 0.381 nan 8.250 nan 0.000 0.438 42 E N 0.649 120.894 120.200 0.074 0.000 2.038 42 E HA -0.158 4.191 4.350 -0.000 0.000 0.195 42 E C 1.645 178.348 176.600 0.171 0.000 1.000 42 E CA 0.927 57.392 56.400 0.108 0.000 0.803 42 E CB -0.216 29.532 29.700 0.081 0.000 0.750 42 E HN -0.045 nan 8.360 nan 0.000 0.448 43 L N 0.347 121.656 121.223 0.142 0.000 2.450 43 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 43 L C -0.055 176.985 176.870 0.282 0.000 1.149 43 L CA 1.268 56.211 54.840 0.172 0.000 0.816 43 L CB -1.437 40.695 42.059 0.122 0.000 0.932 43 L HN 0.278 nan 8.230 nan 0.000 0.449 44 H N -2.500 116.645 119.070 0.124 0.000 2.794 44 H HA -0.263 4.292 4.556 -0.001 0.000 0.334 44 H C -0.344 175.078 175.328 0.156 0.000 1.154 44 H CA 0.355 56.471 56.048 0.113 0.000 1.129 44 H CB -1.546 28.259 29.762 0.071 0.000 1.600 44 H HN 0.262 nan 8.280 nan 0.000 0.410 45 Y N 1.301 121.663 120.300 0.104 0.000 2.313 45 Y HA 0.491 5.040 4.550 -0.001 0.000 0.332 45 Y C -0.219 175.729 175.900 0.079 0.000 1.071 45 Y CA -0.290 57.862 58.100 0.086 0.000 1.169 45 Y CB 1.314 39.815 38.460 0.068 0.000 1.192 45 Y HN 0.328 nan 8.280 nan 0.000 0.487 46 S N 8.558 123.887 115.700 -0.618 0.000 2.605 46 S HA 0.614 5.084 4.470 -0.000 0.000 0.308 46 S C -3.058 171.003 174.600 -0.898 0.000 1.113 46 S CA -1.539 56.342 58.200 -0.530 0.000 1.049 46 S CB 0.942 64.014 63.200 -0.212 0.000 1.001 46 S HN 0.538 nan 8.310 nan 0.000 0.480 47 P HA 0.221 nan 4.420 nan 0.000 0.279 47 P C -0.582 176.592 177.300 -0.211 0.000 1.239 47 P CA -0.345 62.448 63.100 -0.512 0.000 0.789 47 P CB 1.079 32.684 31.700 -0.158 0.000 0.933 48 S N 1.793 117.431 115.700 -0.103 0.000 2.498 48 S HA 0.267 4.737 4.470 -0.000 0.000 0.281 48 S C 1.388 175.960 174.600 -0.046 0.000 1.265 48 S CA 0.003 58.169 58.200 -0.058 0.000 1.071 48 S CB -0.052 63.136 63.200 -0.020 0.000 0.894 48 S HN 0.462 nan 8.310 nan 0.000 0.491 49 A N 5.054 127.845 122.820 -0.048 0.000 1.970 49 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 49 A C 2.167 179.723 177.584 -0.046 0.000 1.170 49 A CA 1.235 53.243 52.037 -0.047 0.000 0.645 49 A CB -0.928 18.046 19.000 -0.043 0.000 0.816 49 A HN 1.251 nan 8.150 nan 0.000 0.447 50 V N -0.261 119.633 119.914 -0.033 0.000 2.515 50 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 50 V C 2.523 178.599 176.094 -0.031 0.000 1.058 50 V CA 2.232 64.515 62.300 -0.028 0.000 1.064 50 V CB -0.699 31.115 31.823 -0.015 0.000 0.675 50 V HN 0.552 nan 8.190 nan 0.000 0.461 51 A N 0.774 123.579 122.820 -0.024 0.000 1.858 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 51 A C 2.428 179.989 177.584 -0.037 0.000 1.190 51 A CA 2.040 54.065 52.037 -0.020 0.000 0.617 51 A CB -0.825 18.173 19.000 -0.004 0.000 0.827 51 A HN 0.650 nan 8.150 nan 0.000 0.443 52 R N -0.128 120.345 120.500 -0.045 0.000 2.096 52 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 52 R C 2.251 178.483 176.300 -0.113 0.000 1.139 52 R CA 2.091 58.149 56.100 -0.070 0.000 0.952 52 R CB -0.460 29.799 30.300 -0.068 0.000 0.854 52 R HN 0.440 nan 8.270 nan 0.000 0.436 53 S N 0.941 116.569 115.700 -0.119 0.000 2.383 53 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 53 S C 1.706 176.231 174.600 -0.125 0.000 1.030 53 S CA 1.148 59.249 58.200 -0.164 0.000 1.002 53 S CB -0.348 62.784 63.200 -0.113 0.000 0.829 53 S HN 0.300 nan 8.310 nan 0.000 0.467 54 L N 1.713 122.892 121.223 -0.073 0.000 2.043 54 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 54 L C 2.093 178.934 176.870 -0.048 0.000 1.075 54 L CA 1.863 56.676 54.840 -0.045 0.000 0.752 54 L CB -0.423 41.619 42.059 -0.027 0.000 0.891 54 L HN 0.100 nan 8.230 nan 0.000 0.432 55 K N -0.861 119.504 120.400 -0.060 0.000 2.029 55 K HA 0.007 4.326 4.320 -0.000 0.000 0.205 55 K C 1.932 178.494 176.600 -0.063 0.000 1.042 55 K CA 1.486 57.743 56.287 -0.050 0.000 0.949 55 K CB -0.206 32.268 32.500 -0.044 0.000 0.740 55 K HN 0.391 nan 8.250 nan 0.000 0.442 56 V N -1.005 118.839 119.914 -0.116 0.000 2.913 56 V HA -0.059 4.060 4.120 -0.000 0.000 0.260 56 V C 0.199 176.206 176.094 -0.146 0.000 1.098 56 V CA 1.401 63.615 62.300 -0.143 0.000 1.121 56 V CB -1.183 30.483 31.823 -0.262 0.000 0.714 56 V HN 0.492 nan 8.190 nan 0.000 0.487 57 N N 1.024 119.634 118.700 -0.150 0.000 2.780 57 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 57 N C -0.101 175.431 175.510 0.036 0.000 1.102 57 N CA 1.039 54.063 53.050 -0.044 0.000 0.697 57 N CB -1.314 37.196 38.487 0.039 0.000 1.028 57 N HN 1.123 nan 8.380 nan 0.000 0.554 58 H N -4.223 114.857 119.070 0.015 0.000 3.114 58 H HA 0.300 4.857 4.556 0.001 0.000 0.325 58 H C 0.161 175.487 175.328 -0.004 0.000 1.206 58 H CA -0.196 55.864 56.048 0.020 0.000 1.316 58 H CB 0.536 30.314 29.762 0.026 0.000 1.981 58 H HN 0.077 nan 8.280 nan 0.000 0.527 59 T N -1.114 113.500 114.554 0.100 0.000 3.086 59 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 59 T C 0.690 175.399 174.700 0.015 0.000 1.074 59 T CA 0.034 62.148 62.100 0.024 0.000 0.988 59 T CB -0.167 68.724 68.868 0.038 0.000 0.988 59 T HN 0.609 nan 8.240 nan 0.000 0.530 60 K N 0.948 121.366 120.400 0.030 0.000 3.150 60 K HA -0.124 4.196 4.320 -0.000 0.000 0.267 60 K C -0.976 175.478 176.600 -0.243 0.000 1.028 60 K CA 0.515 56.580 56.287 -0.369 0.000 0.753 60 K CB -1.994 30.290 32.500 -0.360 0.000 1.288 60 K HN 0.569 nan 8.250 nan 0.000 0.473 61 S N -0.234 115.502 115.700 0.060 0.000 2.536 61 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 61 S C -0.816 173.944 174.600 0.266 0.000 1.134 61 S CA -0.717 57.579 58.200 0.159 0.000 0.897 61 S CB 1.791 65.041 63.200 0.083 0.000 1.094 61 S HN 0.450 nan 8.310 nan 0.000 0.473 62 I N -0.287 120.437 120.570 0.256 0.000 2.569 62 I HA 0.934 5.103 4.170 -0.000 0.000 0.296 62 I C -0.060 176.104 176.117 0.078 0.000 1.028 62 I CA -0.307 61.100 61.300 0.178 0.000 1.082 62 I CB 1.616 39.733 38.000 0.196 0.000 1.264 62 I HN 0.643 nan 8.210 nan 0.000 0.429 63 G N 6.185 115.002 108.800 0.028 0.000 2.335 63 G HA2 0.561 4.521 3.960 -0.000 0.000 0.316 63 G HA3 0.561 4.521 3.960 -0.000 0.000 0.316 63 G C -1.395 173.462 174.900 -0.071 0.000 1.129 63 G CA -0.505 44.577 45.100 -0.030 0.000 0.899 63 G HN 0.651 nan 8.290 nan 0.000 0.448 64 L N 4.107 125.264 121.223 -0.110 0.000 2.283 64 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 64 L C -0.591 176.144 176.870 -0.225 0.000 1.033 64 L CA -1.415 53.337 54.840 -0.147 0.000 0.848 64 L CB 1.170 43.143 42.059 -0.143 0.000 1.226 64 L HN 0.342 nan 8.230 nan 0.000 0.429 65 L N 5.760 126.856 121.223 -0.212 0.000 2.358 65 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 65 L C 0.173 176.885 176.870 -0.263 0.000 1.136 65 L CA 0.054 54.742 54.840 -0.254 0.000 0.970 65 L CB -0.028 41.927 42.059 -0.172 0.000 1.314 65 L HN 0.733 nan 8.230 nan 0.000 0.427 66 A N 3.100 125.714 122.820 -0.343 0.000 2.263 66 A HA 0.692 5.011 4.320 -0.000 0.000 0.318 66 A C 0.991 178.286 177.584 -0.481 0.000 1.111 66 A CA 0.093 51.886 52.037 -0.406 0.000 0.901 66 A CB 0.575 19.307 19.000 -0.447 0.000 1.280 66 A HN 0.637 nan 8.150 nan 0.000 0.503 67 T N -0.076 114.085 114.554 -0.656 0.000 2.818 67 T HA 0.232 4.581 4.350 -0.000 0.000 0.246 67 T C 0.828 174.957 174.700 -0.952 0.000 1.036 67 T CA 1.433 63.125 62.100 -0.681 0.000 1.160 67 T CB -0.158 68.320 68.868 -0.649 0.000 0.869 67 T HN 0.976 nan 8.240 nan 0.000 0.419 68 S N -0.023 115.078 115.700 -0.998 0.000 2.556 68 S HA 0.475 4.945 4.470 -0.000 0.000 0.271 68 S C 0.310 174.630 174.600 -0.467 0.000 1.135 68 S CA -0.100 57.562 58.200 -0.897 0.000 0.858 68 S CB 1.854 64.638 63.200 -0.693 0.000 1.114 68 S HN 0.226 nan 8.310 nan 0.000 0.468 69 S N 1.593 117.147 115.700 -0.243 0.000 2.603 69 S HA 0.260 4.730 4.470 -0.000 0.000 0.232 69 S C 1.009 175.637 174.600 0.046 0.000 1.016 69 S CA -0.086 58.064 58.200 -0.084 0.000 0.976 69 S CB 0.084 63.217 63.200 -0.112 0.000 0.921 69 S HN 0.687 nan 8.310 nan 0.000 0.516 70 E N 1.964 122.217 120.200 0.087 0.000 2.170 70 E HA 0.240 4.590 4.350 -0.000 0.000 0.191 70 E C 0.831 177.506 176.600 0.126 0.000 0.981 70 E CA 0.424 56.892 56.400 0.113 0.000 0.830 70 E CB 0.031 29.816 29.700 0.142 0.000 0.775 70 E HN 0.666 nan 8.360 nan 0.000 0.470 71 A N 1.052 123.978 122.820 0.177 0.000 2.545 71 A HA 0.225 4.544 4.320 -0.000 0.000 0.253 71 A C 1.447 179.067 177.584 0.060 0.000 1.074 71 A CA 0.723 52.828 52.037 0.113 0.000 0.760 71 A CB 0.244 19.292 19.000 0.079 0.000 1.005 71 A HN 0.298 nan 8.150 nan 0.000 0.506 72 A N 3.018 125.864 122.820 0.043 0.000 1.929 72 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 72 A C 1.952 179.541 177.584 0.009 0.000 1.211 72 A CA 2.417 54.479 52.037 0.041 0.000 0.657 72 A CB -1.177 17.863 19.000 0.067 0.000 0.827 72 A HN 1.351 nan 8.150 nan 0.000 0.462 73 Y N -0.622 119.548 120.300 -0.218 0.000 2.049 73 Y HA -0.235 4.315 4.550 -0.000 0.000 0.277 73 Y C 2.080 177.853 175.900 -0.212 0.000 1.143 73 Y CA 2.153 60.076 58.100 -0.296 0.000 1.115 73 Y CB -0.669 37.463 38.460 -0.548 0.000 0.975 73 Y HN 0.266 nan 8.280 nan 0.000 0.487 74 F N 0.429 120.367 119.950 -0.020 0.000 2.065 74 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 74 F C 2.731 178.437 175.800 -0.157 0.000 1.112 74 F CA 1.267 59.184 58.000 -0.139 0.000 1.212 74 F CB -1.673 37.277 39.000 -0.084 0.000 0.975 74 F HN 0.210 nan 8.300 nan 0.000 0.476 75 A N -0.247 122.639 122.820 0.110 0.000 1.892 75 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 75 A C 2.206 179.774 177.584 -0.026 0.000 1.188 75 A CA 2.083 54.139 52.037 0.032 0.000 0.631 75 A CB -0.954 18.068 19.000 0.037 0.000 0.822 75 A HN 0.476 nan 8.150 nan 0.000 0.447 76 E N -0.569 119.598 120.200 -0.055 0.000 2.077 76 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 76 E C 1.974 178.507 176.600 -0.112 0.000 0.989 76 E CA 1.215 57.568 56.400 -0.080 0.000 0.800 76 E CB -0.264 29.380 29.700 -0.093 0.000 0.746 76 E HN 0.701 nan 8.360 nan 0.000 0.452 77 I N 0.722 121.193 120.570 -0.164 0.000 2.179 77 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 77 I C 2.411 178.457 176.117 -0.118 0.000 1.088 77 I CA 1.002 62.202 61.300 -0.166 0.000 1.357 77 I CB -0.248 37.629 38.000 -0.206 0.000 1.051 77 I HN 0.126 nan 8.210 nan 0.000 0.409 78 I N 0.761 121.272 120.570 -0.098 0.000 2.118 78 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 78 I C 2.595 178.654 176.117 -0.097 0.000 1.070 78 I CA 1.669 62.910 61.300 -0.098 0.000 1.327 78 I CB -0.363 37.584 38.000 -0.089 0.000 1.034 78 I HN 0.236 nan 8.210 nan 0.000 0.405 79 E N 0.338 120.490 120.200 -0.081 0.000 2.171 79 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 79 E C 2.196 178.743 176.600 -0.089 0.000 0.997 79 E CA 1.276 57.630 56.400 -0.077 0.000 0.810 79 E CB -0.074 29.591 29.700 -0.060 0.000 0.738 79 E HN 0.571 nan 8.360 nan 0.000 0.467 80 A N 0.373 123.137 122.820 -0.094 0.000 1.845 80 A HA -0.163 4.156 4.320 -0.000 0.000 0.215 80 A C 2.428 179.927 177.584 -0.142 0.000 1.195 80 A CA 1.461 53.438 52.037 -0.099 0.000 0.616 80 A CB -0.894 18.051 19.000 -0.092 0.000 0.832 80 A HN 0.175 nan 8.150 nan 0.000 0.443 81 V N 1.084 120.904 119.914 -0.158 0.000 2.250 81 V HA -0.377 3.743 4.120 -0.000 0.000 0.250 81 V C 2.725 178.651 176.094 -0.280 0.000 1.060 81 V CA 2.906 65.070 62.300 -0.226 0.000 1.030 81 V CB -1.064 30.660 31.823 -0.165 0.000 0.643 81 V HN 0.935 nan 8.190 nan 0.000 0.445 82 E N 0.735 120.829 120.200 -0.177 0.000 2.086 82 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 82 E C 2.079 178.603 176.600 -0.126 0.000 1.012 82 E CA 2.163 58.480 56.400 -0.138 0.000 0.812 82 E CB -0.513 29.127 29.700 -0.101 0.000 0.743 82 E HN 0.520 nan 8.360 nan 0.000 0.453 83 K N 0.200 120.531 120.400 -0.115 0.000 2.015 83 K HA -0.191 4.128 4.320 -0.000 0.000 0.216 83 K C 2.191 178.750 176.600 -0.069 0.000 1.052 83 K CA 1.763 58.019 56.287 -0.051 0.000 0.937 83 K CB -0.396 32.074 32.500 -0.050 0.000 0.719 83 K HN 0.309 nan 8.250 nan 0.000 0.446 84 N N 0.671 119.216 118.700 -0.258 0.000 2.104 84 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 84 N C 2.054 177.187 175.510 -0.629 0.000 1.024 84 N CA 1.348 54.125 53.050 -0.456 0.000 0.853 84 N CB -0.386 37.651 38.487 -0.751 0.000 1.008 84 N HN 0.268 nan 8.380 nan 0.000 0.424 85 C N 0.653 119.523 119.300 -0.716 0.000 2.436 85 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 85 C C 2.566 177.632 174.990 0.128 0.000 1.241 85 C CA 0.133 59.001 59.018 -0.250 0.000 1.721 85 C CB -1.515 26.182 27.740 -0.072 0.000 2.043 85 C HN 0.383 nan 8.230 nan 0.000 0.472 86 F N 1.541 121.461 119.950 -0.050 0.000 2.120 86 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 86 F C 2.583 178.406 175.800 0.038 0.000 1.095 86 F CA 1.931 59.935 58.000 0.007 0.000 1.249 86 F CB -0.812 38.172 39.000 -0.027 0.000 0.995 86 F HN 0.283 nan 8.300 nan 0.000 0.480 87 Q N 0.370 120.155 119.800 -0.025 0.000 2.226 87 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 87 Q C 0.745 176.701 176.000 -0.073 0.000 0.975 87 Q CA 1.227 56.962 55.803 -0.114 0.000 0.866 87 Q CB -0.005 28.742 28.738 0.015 0.000 0.915 87 Q HN 0.382 nan 8.270 nan 0.000 0.440 88 K N -0.982 119.467 120.400 0.082 0.000 2.726 88 K HA 0.196 4.515 4.320 -0.000 0.000 0.209 88 K C 0.531 177.282 176.600 0.251 0.000 1.082 88 K CA 0.384 56.783 56.287 0.187 0.000 1.081 88 K CB 0.882 33.585 32.500 0.338 0.000 0.830 88 K HN 0.258 nan 8.250 nan 0.000 0.470 89 G N 1.253 110.089 108.800 0.061 0.000 2.180 89 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 89 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 89 G C -0.204 174.713 174.900 0.027 0.000 0.989 89 G CA 0.465 45.572 45.100 0.011 0.000 0.692 89 G HN 0.314 nan 8.290 nan 0.000 0.526 90 Y N -0.190 120.178 120.300 0.114 0.000 2.354 90 Y HA 0.654 5.204 4.550 0.000 0.000 0.322 90 Y C 1.063 177.034 175.900 0.118 0.000 1.253 90 Y CA -0.084 58.100 58.100 0.140 0.000 1.272 90 Y CB 1.628 40.231 38.460 0.239 0.000 1.255 90 Y HN 0.034 nan 8.280 nan 0.000 0.500 91 T N 3.698 118.367 114.554 0.192 0.000 2.859 91 T HA 0.447 4.797 4.350 -0.000 0.000 0.281 91 T C -1.049 173.728 174.700 0.128 0.000 1.005 91 T CA -0.704 61.473 62.100 0.129 0.000 1.025 91 T CB 0.307 69.215 68.868 0.067 0.000 0.977 91 T HN 0.409 nan 8.240 nan 0.000 0.458 92 L N 5.692 126.960 121.223 0.075 0.000 2.282 92 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 92 L C -0.777 176.098 176.870 0.009 0.000 1.033 92 L CA -0.703 54.159 54.840 0.036 0.000 0.807 92 L CB 1.004 43.060 42.059 -0.005 0.000 1.209 92 L HN 0.654 nan 8.230 nan 0.000 0.423 93 I N 5.661 126.230 120.570 -0.003 0.000 2.355 93 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 93 I C -0.553 175.515 176.117 -0.081 0.000 0.999 93 I CA -0.671 60.615 61.300 -0.024 0.000 1.163 93 I CB 1.943 39.940 38.000 -0.005 0.000 1.316 93 I HN 0.371 nan 8.210 nan 0.000 0.454 94 L N 7.137 128.302 121.223 -0.097 0.000 2.264 94 L HA 0.760 5.100 4.340 -0.000 0.000 0.289 94 L C 0.047 176.752 176.870 -0.274 0.000 1.044 94 L CA 0.189 54.932 54.840 -0.162 0.000 0.807 94 L CB 1.118 43.105 42.059 -0.119 0.000 1.192 94 L HN 0.589 nan 8.230 nan 0.000 0.425 95 G N 3.604 112.128 108.800 -0.460 0.000 2.687 95 G HA2 0.402 4.361 3.960 -0.000 0.000 0.301 95 G HA3 0.402 4.361 3.960 -0.000 0.000 0.301 95 G C -1.299 173.130 174.900 -0.786 0.000 1.416 95 G CA -0.717 43.817 45.100 -0.943 0.000 1.005 95 G HN 0.676 nan 8.290 nan 0.000 0.509 96 N N 1.151 119.538 118.700 -0.521 0.000 2.501 96 N HA 0.435 5.174 4.740 -0.000 0.000 0.245 96 N C 0.855 176.326 175.510 -0.065 0.000 0.974 96 N CA -0.407 52.422 53.050 -0.368 0.000 0.941 96 N CB 1.988 40.244 38.487 -0.384 0.000 1.122 96 N HN 0.553 nan 8.380 nan 0.000 0.507 97 A N 2.307 125.077 122.820 -0.084 0.000 2.251 97 A HA 0.024 4.344 4.320 -0.000 0.000 0.209 97 A C 0.072 177.772 177.584 0.193 0.000 1.187 97 A CA -0.316 51.819 52.037 0.162 0.000 0.823 97 A CB -0.701 18.371 19.000 0.120 0.000 0.846 97 A HN 1.015 nan 8.150 nan 0.000 0.486 98 W N -0.476 120.829 121.300 0.009 0.000 5.692 98 W HA -0.274 4.386 4.660 -0.001 0.000 0.371 98 W C 0.610 177.131 176.519 0.004 0.000 1.354 98 W CA 0.899 58.248 57.345 0.007 0.000 0.955 98 W CB -2.456 27.020 29.460 0.027 0.000 2.465 98 W HN 0.711 nan 8.180 nan 0.000 1.554 99 N N -0.298 118.456 118.700 0.091 0.000 2.735 99 N HA -0.300 4.440 4.740 -0.000 0.000 0.248 99 N C -0.342 175.227 175.510 0.098 0.000 1.083 99 N CA 0.892 53.982 53.050 0.066 0.000 0.703 99 N CB -0.877 37.667 38.487 0.096 0.000 1.005 99 N HN 0.584 nan 8.380 nan 0.000 0.550 100 N N 0.600 119.369 118.700 0.115 0.000 2.531 100 N HA 0.186 4.926 4.740 -0.000 0.000 0.268 100 N C 0.913 176.467 175.510 0.073 0.000 1.023 100 N CA -0.810 52.300 53.050 0.100 0.000 0.896 100 N CB 0.710 39.274 38.487 0.128 0.000 1.233 100 N HN 0.006 nan 8.380 nan 0.000 0.512 101 L N 2.903 124.158 121.223 0.052 0.000 2.011 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.225 101 L C 1.773 178.674 176.870 0.051 0.000 1.084 101 L CA 2.017 56.885 54.840 0.048 0.000 0.791 101 L CB -0.945 41.142 42.059 0.045 0.000 0.898 101 L HN 0.718 nan 8.230 nan 0.000 0.440 102 E N -0.583 119.643 120.200 0.043 0.000 2.085 102 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 102 E C 2.320 178.933 176.600 0.021 0.000 0.994 102 E CA 1.628 58.046 56.400 0.030 0.000 0.801 102 E CB -0.143 29.568 29.700 0.018 0.000 0.743 102 E HN 0.384 nan 8.360 nan 0.000 0.453 103 K N 0.009 120.432 120.400 0.037 0.000 2.057 103 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 103 K C 2.138 178.782 176.600 0.073 0.000 1.050 103 K CA 1.595 57.900 56.287 0.029 0.000 0.935 103 K CB 0.035 32.607 32.500 0.120 0.000 0.715 103 K HN 0.236 nan 8.250 nan 0.000 0.439 104 Q N 0.212 120.071 119.800 0.098 0.000 2.119 104 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 104 Q C 1.940 177.988 176.000 0.079 0.000 0.972 104 Q CA 1.382 57.250 55.803 0.107 0.000 0.847 104 Q CB -0.406 28.368 28.738 0.059 0.000 0.903 104 Q HN 0.303 nan 8.270 nan 0.000 0.433 105 R N 1.392 121.930 120.500 0.063 0.000 2.073 105 R HA -0.060 4.279 4.340 -0.000 0.000 0.234 105 R C 2.343 178.674 176.300 0.051 0.000 1.134 105 R CA 1.375 57.518 56.100 0.071 0.000 0.952 105 R CB -0.883 29.462 30.300 0.075 0.000 0.850 105 R HN 0.202 nan 8.270 nan 0.000 0.433 106 A N 0.863 123.690 122.820 0.013 0.000 1.859 106 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 106 A C 2.122 179.693 177.584 -0.022 0.000 1.198 106 A CA 1.580 53.593 52.037 -0.040 0.000 0.629 106 A CB -1.123 17.794 19.000 -0.138 0.000 0.830 106 A HN 0.499 nan 8.150 nan 0.000 0.446 107 Y N -0.155 120.139 120.300 -0.010 0.000 2.114 107 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 107 Y C 2.339 178.197 175.900 -0.071 0.000 1.165 107 Y CA 1.359 59.440 58.100 -0.032 0.000 1.148 107 Y CB -0.760 37.676 38.460 -0.040 0.000 0.972 107 Y HN 0.228 nan 8.280 nan 0.000 0.504 108 L N -0.861 120.402 121.223 0.066 0.000 1.990 108 L HA -0.339 4.001 4.340 -0.000 0.000 0.213 108 L C 2.767 179.546 176.870 -0.152 0.000 1.072 108 L CA 2.032 56.776 54.840 -0.161 0.000 0.755 108 L CB -0.884 40.978 42.059 -0.329 0.000 0.889 108 L HN 0.304 nan 8.230 nan 0.000 0.432 109 S N 0.120 115.814 115.700 -0.009 0.000 2.370 109 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 109 S C 2.040 176.692 174.600 0.087 0.000 1.033 109 S CA 1.799 60.061 58.200 0.105 0.000 1.011 109 S CB -0.293 62.985 63.200 0.129 0.000 0.852 109 S HN 0.395 nan 8.310 nan 0.000 0.457 110 M N 0.173 119.815 119.600 0.071 0.000 2.159 110 M HA -0.031 4.448 4.480 -0.000 0.000 0.263 110 M C 2.542 178.888 176.300 0.076 0.000 1.063 110 M CA 1.491 56.837 55.300 0.077 0.000 1.110 110 M CB -0.882 31.768 32.600 0.085 0.000 1.374 110 M HN 0.321 nan 8.290 nan 0.000 0.411 111 M N 0.984 120.621 119.600 0.061 0.000 2.108 111 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 111 M C 2.657 178.986 176.300 0.047 0.000 1.066 111 M CA 1.893 57.214 55.300 0.034 0.000 1.107 111 M CB -0.730 31.861 32.600 -0.015 0.000 1.356 111 M HN 0.457 nan 8.290 nan 0.000 0.406 112 A N 0.052 122.912 122.820 0.068 0.000 1.877 112 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 112 A C 1.997 179.667 177.584 0.144 0.000 1.186 112 A CA 1.674 53.806 52.037 0.159 0.000 0.620 112 A CB -0.794 18.412 19.000 0.344 0.000 0.822 112 A HN 0.560 nan 8.150 nan 0.000 0.443 113 Q N -0.444 119.430 119.800 0.123 0.000 2.061 113 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 113 Q C 1.636 177.681 176.000 0.075 0.000 0.984 113 Q CA 1.581 57.441 55.803 0.095 0.000 0.846 113 Q CB -0.186 28.601 28.738 0.081 0.000 0.902 113 Q HN 0.502 nan 8.270 nan 0.000 0.421 114 K N 0.434 120.875 120.400 0.068 0.000 2.555 114 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 114 K C -0.215 176.420 176.600 0.058 0.000 1.032 114 K CA 0.107 56.427 56.287 0.055 0.000 1.004 114 K CB 0.291 32.822 32.500 0.051 0.000 0.804 114 K HN 0.128 nan 8.250 nan 0.000 0.496 115 R N 0.509 121.053 120.500 0.073 0.000 3.146 115 R HA -0.123 4.216 4.340 -0.000 0.000 0.250 115 R C -0.080 176.266 176.300 0.076 0.000 0.912 115 R CA 0.523 56.672 56.100 0.082 0.000 0.633 115 R CB -2.750 27.595 30.300 0.075 0.000 1.180 115 R HN 0.165 nan 8.270 nan 0.000 0.464 116 V N -1.540 118.415 119.914 0.067 0.000 2.655 116 V HA 0.058 4.178 4.120 -0.000 0.000 0.300 116 V C 1.649 177.795 176.094 0.087 0.000 1.044 116 V CA -0.131 62.213 62.300 0.074 0.000 1.095 116 V CB 1.042 32.895 31.823 0.051 0.000 0.952 116 V HN 0.161 nan 8.190 nan 0.000 0.485 117 D N 3.394 123.875 120.400 0.135 0.000 2.149 117 D HA 0.105 4.745 4.640 -0.000 0.000 0.198 117 D C 0.868 177.213 176.300 0.076 0.000 0.990 117 D CA 2.127 56.214 54.000 0.146 0.000 0.839 117 D CB 0.006 40.967 40.800 0.267 0.000 0.948 117 D HN 0.990 nan 8.370 nan 0.000 0.460 118 G N -1.209 107.624 108.800 0.055 0.000 2.682 118 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 118 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 118 G C -2.035 172.858 174.900 -0.013 0.000 1.425 118 G CA -0.468 44.628 45.100 -0.007 0.000 0.807 118 G HN 0.015 nan 8.290 nan 0.000 0.482 119 L N -0.120 121.078 121.223 -0.041 0.000 2.410 119 L HA 0.693 5.033 4.340 -0.000 0.000 0.270 119 L C -1.275 175.554 176.870 -0.069 0.000 0.983 119 L CA -0.976 53.831 54.840 -0.054 0.000 0.822 119 L CB 1.869 43.887 42.059 -0.068 0.000 1.285 119 L HN 0.372 nan 8.230 nan 0.000 0.409 120 L N 5.020 126.200 121.223 -0.071 0.000 2.287 120 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 120 L C -0.528 176.273 176.870 -0.114 0.000 1.022 120 L CA -0.348 54.440 54.840 -0.087 0.000 0.814 120 L CB 1.755 43.775 42.059 -0.064 0.000 1.217 120 L HN 0.258 nan 8.230 nan 0.000 0.420 121 V N 5.470 125.305 119.914 -0.131 0.000 2.384 121 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 121 V C 0.184 176.215 176.094 -0.104 0.000 1.020 121 V CA -0.366 61.864 62.300 -0.116 0.000 0.850 121 V CB 1.596 33.366 31.823 -0.088 0.000 0.987 121 V HN 0.754 nan 8.190 nan 0.000 0.436 122 M N 4.618 124.165 119.600 -0.089 0.000 2.720 122 M HA 0.256 4.736 4.480 -0.000 0.000 0.250 122 M C -0.156 176.085 176.300 -0.098 0.000 1.280 122 M CA -0.216 55.044 55.300 -0.067 0.000 0.579 122 M CB 0.712 33.226 32.600 -0.143 0.000 1.469 122 M HN 0.747 nan 8.290 nan 0.000 0.416 123 C N -0.149 119.147 119.300 -0.006 0.000 2.697 123 C HA 0.237 4.696 4.460 -0.000 0.000 0.267 123 C C 1.798 176.687 174.990 -0.168 0.000 1.278 123 C CA 0.276 59.166 59.018 -0.214 0.000 1.708 123 C CB -1.129 26.338 27.740 -0.455 0.000 1.860 123 C HN 1.036 nan 8.230 nan 0.000 0.589 124 S N 0.470 116.235 115.700 0.108 0.000 4.130 124 S HA -0.244 4.225 4.470 -0.000 0.000 0.326 124 S C 0.018 174.762 174.600 0.240 0.000 1.851 124 S CA 1.895 60.219 58.200 0.206 0.000 4.216 124 S CB -0.796 62.491 63.200 0.145 0.000 0.301 124 S HN 0.836 nan 8.310 nan 0.000 0.455 125 E N 0.338 120.557 120.200 0.033 0.000 2.204 125 E HA 0.521 4.871 4.350 -0.000 0.000 0.276 125 E C -1.425 175.089 176.600 -0.143 0.000 0.974 125 E CA -0.291 56.164 56.400 0.093 0.000 0.815 125 E CB 0.895 30.645 29.700 0.083 0.000 1.119 125 E HN 0.461 nan 8.360 nan 0.000 0.393 126 Y N 1.572 121.963 120.300 0.152 0.000 2.837 126 Y HA 0.266 4.816 4.550 -0.001 0.000 0.356 126 Y C -2.234 173.725 175.900 0.098 0.000 1.035 126 Y CA -2.533 55.665 58.100 0.163 0.000 1.165 126 Y CB 0.339 38.956 38.460 0.262 0.000 1.147 126 Y HN 0.425 nan 8.280 nan 0.000 0.628 127 P HA 0.071 nan 4.420 nan 0.000 0.274 127 P C 1.123 178.501 177.300 0.130 0.000 1.256 127 P CA -0.271 62.896 63.100 0.112 0.000 0.795 127 P CB 1.295 33.040 31.700 0.076 0.000 1.038 128 E N 0.925 121.184 120.200 0.099 0.000 2.058 128 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 128 E C -0.803 175.865 176.600 0.113 0.000 0.997 128 E CA 2.126 58.588 56.400 0.102 0.000 0.801 128 E CB -1.859 27.883 29.700 0.071 0.000 0.746 128 E HN 0.377 nan 8.360 nan 0.000 0.450 129 P HA -0.172 nan 4.420 nan 0.000 0.216 129 P C 1.778 179.149 177.300 0.117 0.000 1.153 129 P CA 0.976 64.130 63.100 0.089 0.000 0.858 129 P CB -0.180 31.561 31.700 0.069 0.000 0.789 130 L N -0.890 120.409 121.223 0.126 0.000 2.056 130 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 130 L C 2.134 179.152 176.870 0.246 0.000 1.078 130 L CA 1.726 56.656 54.840 0.150 0.000 0.749 130 L CB -1.082 41.029 42.059 0.086 0.000 0.901 130 L HN -0.037 nan 8.230 nan 0.000 0.433 131 L N 0.201 121.596 121.223 0.287 0.000 2.013 131 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 131 L C 2.939 179.998 176.870 0.315 0.000 1.073 131 L CA 1.987 57.045 54.840 0.362 0.000 0.753 131 L CB -1.430 40.797 42.059 0.280 0.000 0.890 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 A N -0.452 122.487 122.820 0.199 0.000 1.859 132 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 132 A C 2.339 180.001 177.584 0.130 0.000 1.198 132 A CA 2.287 54.399 52.037 0.125 0.000 0.629 132 A CB -0.618 18.436 19.000 0.090 0.000 0.830 132 A HN 0.363 nan 8.150 nan 0.000 0.446 133 M N -0.540 119.164 119.600 0.172 0.000 2.088 133 M HA -0.207 4.273 4.480 -0.000 0.000 0.256 133 M C 2.071 178.571 176.300 0.333 0.000 1.071 133 M CA 1.873 57.311 55.300 0.231 0.000 1.097 133 M CB -0.475 32.255 32.600 0.217 0.000 1.315 133 M HN 0.474 nan 8.290 nan 0.000 0.406 134 L N -0.746 120.672 121.223 0.325 0.000 2.013 134 L HA -0.297 4.042 4.340 -0.000 0.000 0.212 134 L C 2.409 179.478 176.870 0.332 0.000 1.073 134 L CA 2.001 57.082 54.840 0.401 0.000 0.753 134 L CB -0.948 41.417 42.059 0.510 0.000 0.890 134 L HN 0.433 nan 8.230 nan 0.000 0.432 135 E N 0.308 120.513 120.200 0.009 0.000 2.118 135 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 135 E C 1.955 178.431 176.600 -0.206 0.000 0.992 135 E CA 1.199 57.240 56.400 -0.598 0.000 0.804 135 E CB 0.049 29.313 29.700 -0.727 0.000 0.741 135 E HN 0.438 nan 8.360 nan 0.000 0.458 136 E N -0.744 119.423 120.200 -0.055 0.000 2.333 136 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 136 E C 0.452 176.918 176.600 -0.224 0.000 1.010 136 E CA 0.857 57.160 56.400 -0.161 0.000 0.841 136 E CB -0.024 29.533 29.700 -0.238 0.000 0.757 136 E HN 0.531 nan 8.360 nan 0.000 0.508 137 Y N -0.037 120.324 120.300 0.101 0.000 2.696 137 Y HA 0.166 4.716 4.550 -0.001 0.000 0.260 137 Y C 1.563 177.488 175.900 0.041 0.000 1.165 137 Y CA -0.489 57.697 58.100 0.144 0.000 1.189 137 Y CB 0.232 38.719 38.460 0.046 0.000 1.180 137 Y HN -0.025 nan 8.280 nan 0.000 0.538 138 R N -0.144 120.474 120.500 0.196 0.000 2.170 138 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 138 R C 1.771 178.160 176.300 0.149 0.000 1.145 138 R CA 2.108 58.317 56.100 0.181 0.000 0.984 138 R CB -1.104 29.242 30.300 0.077 0.000 0.869 138 R HN 0.474 nan 8.270 nan 0.000 0.455 139 H N 1.078 120.201 119.070 0.088 0.000 2.456 139 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 139 H C 0.635 176.022 175.328 0.099 0.000 1.079 139 H CA 0.802 56.896 56.048 0.076 0.000 1.322 139 H CB -0.390 29.400 29.762 0.046 0.000 1.388 139 H HN 0.411 nan 8.280 nan 0.000 0.538 140 I N 2.572 122.853 120.570 -0.483 0.000 2.365 140 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 140 I C -2.662 173.406 176.117 -0.081 0.000 1.004 140 I CA -3.452 57.691 61.300 -0.262 0.000 1.311 140 I CB 1.436 39.268 38.000 -0.279 0.000 1.401 140 I HN -0.208 nan 8.210 nan 0.000 0.491 141 P HA 0.146 nan 4.420 nan 0.000 0.267 141 P C -0.835 176.443 177.300 -0.038 0.000 1.209 141 P CA 0.111 63.197 63.100 -0.023 0.000 0.763 141 P CB 0.346 32.024 31.700 -0.036 0.000 0.816 142 M N 3.038 122.619 119.600 -0.033 0.000 2.575 142 M HA 0.675 5.155 4.480 -0.000 0.000 0.284 142 M C -1.761 174.469 176.300 -0.116 0.000 1.253 142 M CA -1.290 53.970 55.300 -0.066 0.000 0.861 142 M CB 2.699 35.273 32.600 -0.044 0.000 1.733 142 M HN 0.094 nan 8.290 nan 0.000 0.462 143 V N 1.928 121.754 119.914 -0.148 0.000 2.709 143 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 143 V C -1.511 174.417 176.094 -0.276 0.000 1.062 143 V CA -0.468 61.709 62.300 -0.204 0.000 0.901 143 V CB 2.112 33.838 31.823 -0.161 0.000 1.003 143 V HN 0.826 nan 8.190 nan 0.000 0.425 144 V N 7.790 127.433 119.914 -0.453 0.000 2.465 144 V HA 0.346 4.465 4.120 -0.000 0.000 0.279 144 V C 0.866 176.683 176.094 -0.462 0.000 1.045 144 V CA -0.192 61.736 62.300 -0.620 0.000 0.938 144 V CB 1.389 32.372 31.823 -1.399 0.000 0.986 144 V HN 1.023 nan 8.190 nan 0.000 0.467 145 M N 2.339 121.756 119.600 -0.305 0.000 2.371 145 M HA 0.198 4.678 4.480 -0.000 0.000 0.246 145 M C 0.236 176.462 176.300 -0.124 0.000 1.103 145 M CA 0.119 55.310 55.300 -0.182 0.000 1.010 145 M CB 0.106 32.636 32.600 -0.117 0.000 1.457 145 M HN 0.795 nan 8.290 nan 0.000 0.486 146 D N -1.079 119.217 120.400 -0.173 0.000 2.623 146 D HA 0.071 4.710 4.640 -0.000 0.000 0.252 146 D C -0.503 175.868 176.300 0.118 0.000 1.294 146 D CA -0.278 53.726 54.000 0.008 0.000 0.824 146 D CB 0.027 40.914 40.800 0.145 0.000 1.070 146 D HN 0.032 nan 8.370 nan 0.000 0.487 147 W N 0.098 121.346 121.300 -0.087 0.000 2.485 147 W HA 0.657 5.317 4.660 -0.000 0.000 0.364 147 W C 1.568 178.055 176.519 -0.052 0.000 1.171 147 W CA -0.948 56.330 57.345 -0.112 0.000 1.304 147 W CB 1.073 30.415 29.460 -0.196 0.000 1.335 147 W HN -0.029 nan 8.180 nan 0.000 0.643 148 G N -0.227 108.699 108.800 0.209 0.000 2.492 148 G HA2 0.003 3.963 3.960 -0.000 0.000 0.214 148 G HA3 0.003 3.963 3.960 -0.000 0.000 0.214 148 G C 0.164 175.109 174.900 0.075 0.000 1.147 148 G CA 0.533 45.699 45.100 0.110 0.000 0.809 148 G HN 0.375 nan 8.290 nan 0.000 0.533 149 E N -0.915 119.325 120.200 0.066 0.000 2.449 149 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 149 E C -1.329 175.320 176.600 0.081 0.000 0.992 149 E CA -0.988 55.432 56.400 0.035 0.000 0.807 149 E CB 0.961 30.638 29.700 -0.040 0.000 1.350 149 E HN 0.073 nan 8.360 nan 0.000 0.462 150 A N 1.487 124.355 122.820 0.080 0.000 2.444 150 A HA 0.217 4.537 4.320 -0.000 0.000 0.287 150 A C 0.380 177.903 177.584 -0.103 0.000 1.195 150 A CA -0.264 51.865 52.037 0.153 0.000 0.858 150 A CB -0.216 18.851 19.000 0.112 0.000 1.117 150 A HN 0.497 nan 8.150 nan 0.000 0.521 151 K N 1.141 121.202 120.400 -0.566 0.000 2.487 151 K HA 0.333 4.653 4.320 -0.000 0.000 0.192 151 K C 0.399 176.776 176.600 -0.370 0.000 1.027 151 K CA 1.091 56.894 56.287 -0.807 0.000 1.054 151 K CB 0.294 31.774 32.500 -1.701 0.000 0.824 151 K HN 0.807 nan 8.250 nan 0.000 0.510 152 A N 0.339 123.105 122.820 -0.089 0.000 2.594 152 A HA 0.237 4.556 4.320 -0.000 0.000 0.295 152 A C -0.703 176.856 177.584 -0.042 0.000 1.071 152 A CA -0.730 51.285 52.037 -0.036 0.000 0.685 152 A CB 0.937 19.770 19.000 -0.279 0.000 1.285 152 A HN 0.186 nan 8.150 nan 0.000 0.405 153 D N -0.103 120.355 120.400 0.095 0.000 2.349 153 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 153 D C 0.572 176.965 176.300 0.155 0.000 1.016 153 D CA 0.815 54.886 54.000 0.117 0.000 0.870 153 D CB -0.200 40.699 40.800 0.166 0.000 0.917 153 D HN 0.526 nan 8.370 nan 0.000 0.524 154 F N 0.990 120.995 119.950 0.092 0.000 2.668 154 F HA 0.457 4.983 4.527 -0.000 0.000 0.297 154 F C -0.164 175.669 175.800 0.056 0.000 1.124 154 F CA -0.804 57.239 58.000 0.072 0.000 1.353 154 F CB -0.208 38.841 39.000 0.082 0.000 0.992 154 F HN -0.314 nan 8.300 nan 0.000 0.524 155 T N -1.836 112.562 114.554 -0.260 0.000 2.841 155 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 155 T C -1.262 173.341 174.700 -0.161 0.000 1.166 155 T CA -0.820 61.143 62.100 -0.229 0.000 1.007 155 T CB 2.246 70.865 68.868 -0.414 0.000 1.253 155 T HN -0.165 nan 8.240 nan 0.000 0.511 156 D N 0.257 120.563 120.400 -0.158 0.000 2.388 156 D HA 0.751 5.391 4.640 -0.000 0.000 0.254 156 D C -0.526 175.661 176.300 -0.188 0.000 1.111 156 D CA -0.222 53.701 54.000 -0.128 0.000 0.993 156 D CB 1.388 42.123 40.800 -0.108 0.000 1.118 156 D HN 0.866 nan 8.370 nan 0.000 0.502 157 A N 0.162 122.899 122.820 -0.137 0.000 2.517 157 A HA 0.523 4.843 4.320 -0.000 0.000 0.297 157 A C -1.379 176.146 177.584 -0.099 0.000 1.050 157 A CA -0.716 51.225 52.037 -0.159 0.000 0.694 157 A CB 1.464 20.419 19.000 -0.076 0.000 1.277 157 A HN 0.324 nan 8.150 nan 0.000 0.400 158 V N 3.494 123.340 119.914 -0.113 0.000 2.459 158 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 158 V C -0.703 175.364 176.094 -0.045 0.000 1.029 158 V CA -0.521 61.737 62.300 -0.070 0.000 0.874 158 V CB 1.136 32.917 31.823 -0.071 0.000 0.985 158 V HN 1.396 nan 8.190 nan 0.000 0.438 159 I N 4.651 125.203 120.570 -0.029 0.000 2.406 159 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 159 I C 0.469 176.560 176.117 -0.043 0.000 0.999 159 I CA -0.161 61.133 61.300 -0.010 0.000 1.124 159 I CB 2.014 40.020 38.000 0.011 0.000 1.289 159 I HN 0.689 nan 8.210 nan 0.000 0.441 160 D N 4.030 124.427 120.400 -0.005 0.000 2.347 160 D HA -0.051 4.589 4.640 -0.000 0.000 0.213 160 D C 0.102 176.407 176.300 0.008 0.000 0.985 160 D CA 0.416 54.414 54.000 -0.003 0.000 0.879 160 D CB -0.316 40.520 40.800 0.059 0.000 0.919 160 D HN 0.706 nan 8.370 nan 0.000 0.526 161 N N -0.266 118.454 118.700 0.033 0.000 2.783 161 N HA -0.188 4.552 4.740 -0.000 0.000 0.247 161 N C 0.903 176.543 175.510 0.216 0.000 1.089 161 N CA 0.681 53.796 53.050 0.108 0.000 0.690 161 N CB -1.306 37.208 38.487 0.044 0.000 0.991 161 N HN 0.436 nan 8.380 nan 0.000 0.552 162 A N -0.133 122.810 122.820 0.204 0.000 1.978 162 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 162 A C 1.885 179.649 177.584 0.300 0.000 1.170 162 A CA 1.630 53.799 52.037 0.221 0.000 0.636 162 A CB -0.489 18.587 19.000 0.127 0.000 0.810 162 A HN 0.463 nan 8.150 nan 0.000 0.448 163 F N 1.482 121.521 119.950 0.150 0.000 2.084 163 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 163 F C 2.374 178.295 175.800 0.203 0.000 1.111 163 F CA 2.172 60.271 58.000 0.164 0.000 1.224 163 F CB -0.325 38.739 39.000 0.105 0.000 0.991 163 F HN 0.481 nan 8.300 nan 0.000 0.471 164 E N -0.434 120.023 120.200 0.429 0.000 2.268 164 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 164 E C 2.290 179.031 176.600 0.236 0.000 0.995 164 E CA 1.152 57.728 56.400 0.294 0.000 0.836 164 E CB -1.032 28.848 29.700 0.299 0.000 0.763 164 E HN 0.422 nan 8.360 nan 0.000 0.491 165 G N 1.022 109.987 108.800 0.275 0.000 2.404 165 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 165 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 165 G C 1.616 176.666 174.900 0.251 0.000 1.174 165 G CA 0.489 45.759 45.100 0.283 0.000 0.780 165 G HN 0.409 nan 8.290 nan 0.000 0.537 166 G N -0.091 108.902 108.800 0.321 0.000 2.446 166 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 166 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 166 G C 1.651 176.565 174.900 0.023 0.000 1.168 166 G CA 1.160 46.398 45.100 0.231 0.000 0.771 166 G HN 0.410 nan 8.290 nan 0.000 0.551 167 Y N 0.957 121.154 120.300 -0.172 0.000 2.151 167 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 167 Y C 2.977 178.801 175.900 -0.127 0.000 1.166 167 Y CA 2.093 60.063 58.100 -0.217 0.000 1.163 167 Y CB -0.150 38.161 38.460 -0.248 0.000 0.974 167 Y HN 0.164 nan 8.280 nan 0.000 0.511 168 M N -0.730 118.912 119.600 0.070 0.000 2.108 168 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 168 M C 2.496 178.719 176.300 -0.129 0.000 1.066 168 M CA 1.712 57.007 55.300 -0.009 0.000 1.107 168 M CB -0.588 32.023 32.600 0.018 0.000 1.356 168 M HN 0.424 nan 8.290 nan 0.000 0.406 169 A N 0.605 123.301 122.820 -0.206 0.000 1.883 169 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 169 A C 2.334 179.789 177.584 -0.214 0.000 1.186 169 A CA 2.052 53.891 52.037 -0.331 0.000 0.624 169 A CB -1.611 16.881 19.000 -0.847 0.000 0.822 169 A HN 0.552 nan 8.150 nan 0.000 0.444 170 G N -0.562 108.101 108.800 -0.229 0.000 2.480 170 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 170 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 170 G C 1.692 176.442 174.900 -0.249 0.000 1.200 170 G CA 0.878 45.802 45.100 -0.294 0.000 0.782 170 G HN 0.412 nan 8.290 nan 0.000 0.554 171 R N -0.460 119.835 120.500 -0.341 0.000 2.112 171 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 171 R C 2.224 178.484 176.300 -0.066 0.000 1.137 171 R CA 1.683 57.635 56.100 -0.246 0.000 0.944 171 R CB -1.315 28.831 30.300 -0.257 0.000 0.857 171 R HN 0.540 nan 8.270 nan 0.000 0.435 172 Y N 1.565 121.783 120.300 -0.135 0.000 2.114 172 Y HA -0.213 4.336 4.550 -0.000 0.000 0.282 172 Y C 2.368 178.259 175.900 -0.016 0.000 1.165 172 Y CA 1.624 59.684 58.100 -0.067 0.000 1.148 172 Y CB -0.516 37.900 38.460 -0.072 0.000 0.972 172 Y HN -0.032 nan 8.280 nan 0.000 0.504 173 L N -0.698 120.580 121.223 0.091 0.000 2.042 173 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 173 L C 2.476 179.378 176.870 0.054 0.000 1.076 173 L CA 1.643 56.525 54.840 0.069 0.000 0.749 173 L CB -0.645 41.457 42.059 0.072 0.000 0.893 173 L HN 0.289 nan 8.230 nan 0.000 0.432 174 I N -0.066 120.488 120.570 -0.027 0.000 2.127 174 I HA -0.314 3.855 4.170 -0.000 0.000 0.241 174 I C 2.303 178.385 176.117 -0.059 0.000 1.075 174 I CA 1.526 62.795 61.300 -0.053 0.000 1.334 174 I CB -0.160 37.770 38.000 -0.118 0.000 1.040 174 I HN 0.255 nan 8.210 nan 0.000 0.405 175 E N 0.015 120.159 120.200 -0.093 0.000 2.472 175 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 175 E C 1.629 178.143 176.600 -0.143 0.000 1.046 175 E CA 0.266 56.604 56.400 -0.103 0.000 0.871 175 E CB 0.102 29.739 29.700 -0.106 0.000 0.806 175 E HN 0.342 nan 8.360 nan 0.000 0.533 176 R N -0.650 119.751 120.500 -0.165 0.000 2.362 176 R HA 0.091 4.430 4.340 -0.000 0.000 0.227 176 R C 1.000 177.201 176.300 -0.165 0.000 0.905 176 R CA 0.668 56.656 56.100 -0.187 0.000 1.067 176 R CB 1.277 31.414 30.300 -0.272 0.000 1.078 176 R HN 0.287 nan 8.270 nan 0.000 0.516 177 G N 0.502 109.231 108.800 -0.117 0.000 2.205 177 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.180 177 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.180 177 G C -0.042 174.801 174.900 -0.095 0.000 1.004 177 G CA -0.526 44.511 45.100 -0.104 0.000 0.670 177 G HN 0.327 nan 8.290 nan 0.000 0.496 178 H N 0.203 119.319 119.070 0.077 0.000 2.525 178 H HA 0.590 5.146 4.556 -0.000 0.000 0.339 178 H C 1.080 176.415 175.328 0.012 0.000 1.109 178 H CA 0.102 56.200 56.048 0.082 0.000 1.352 178 H CB 1.253 31.040 29.762 0.043 0.000 1.461 178 H HN 0.236 nan 8.280 nan 0.000 0.533 179 R N 0.865 121.461 120.500 0.159 0.000 2.636 179 R HA 0.069 4.409 4.340 -0.000 0.000 0.259 179 R C -0.333 176.051 176.300 0.140 0.000 0.970 179 R CA 0.029 56.131 56.100 0.003 0.000 1.107 179 R CB 0.996 31.106 30.300 -0.315 0.000 1.687 179 R HN 0.600 nan 8.270 nan 0.000 0.527 180 E N 1.737 122.081 120.200 0.240 0.000 2.173 180 E HA 0.395 4.745 4.350 -0.000 0.000 0.249 180 E C -0.940 175.754 176.600 0.157 0.000 0.923 180 E CA -0.116 56.495 56.400 0.352 0.000 0.754 180 E CB 1.121 31.052 29.700 0.386 0.000 1.177 180 E HN 0.080 nan 8.360 nan 0.000 0.430 181 I N 1.147 121.844 120.570 0.210 0.000 2.740 181 I HA 0.622 4.792 4.170 -0.000 0.000 0.303 181 I C 0.490 176.662 176.117 0.091 0.000 1.044 181 I CA -0.927 60.419 61.300 0.076 0.000 1.064 181 I CB 2.257 40.380 38.000 0.205 0.000 1.249 181 I HN 0.377 nan 8.210 nan 0.000 0.433 182 G N 2.366 111.106 108.800 -0.100 0.000 2.574 182 G HA2 0.676 4.635 3.960 -0.000 0.000 0.299 182 G HA3 0.676 4.635 3.960 -0.000 0.000 0.299 182 G C -1.899 172.938 174.900 -0.105 0.000 1.298 182 G CA -0.642 44.395 45.100 -0.104 0.000 0.952 182 G HN 0.467 nan 8.290 nan 0.000 0.477 183 V N 0.907 120.755 119.914 -0.110 0.000 2.760 183 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 183 V C -1.287 174.661 176.094 -0.243 0.000 1.077 183 V CA -0.956 61.187 62.300 -0.263 0.000 0.910 183 V CB 1.763 33.345 31.823 -0.401 0.000 1.008 183 V HN 0.633 nan 8.190 nan 0.000 0.424 184 I N 8.831 129.194 120.570 -0.345 0.000 2.437 184 I HA 0.477 4.646 4.170 -0.000 0.000 0.279 184 I C -2.448 173.434 176.117 -0.391 0.000 1.028 184 I CA -1.723 59.404 61.300 -0.288 0.000 1.142 184 I CB 2.165 40.012 38.000 -0.255 0.000 1.266 184 I HN 0.530 nan 8.210 nan 0.000 0.461 185 P HA 0.348 nan 4.420 nan 0.000 0.283 185 P C 0.013 177.055 177.300 -0.430 0.000 1.278 185 P CA -0.295 62.583 63.100 -0.371 0.000 0.834 185 P CB 1.163 32.724 31.700 -0.231 0.000 1.150 186 G N 0.096 108.544 108.800 -0.587 0.000 2.535 186 G HA2 0.462 4.421 3.960 -0.000 0.000 0.303 186 G HA3 0.462 4.421 3.960 -0.000 0.000 0.303 186 G C -2.511 172.113 174.900 -0.460 0.000 1.237 186 G CA -1.839 42.696 45.100 -0.941 0.000 0.986 186 G HN 0.351 nan 8.290 nan 0.000 0.494 187 P HA -0.015 nan 4.420 nan 0.000 0.261 187 P C 1.012 178.287 177.300 -0.042 0.000 1.173 187 P CA 0.252 63.287 63.100 -0.108 0.000 0.760 187 P CB 0.589 32.284 31.700 -0.008 0.000 0.783 188 L N 2.246 123.455 121.223 -0.022 0.000 2.465 188 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 188 L C 1.447 178.344 176.870 0.045 0.000 1.145 188 L CA 1.338 56.185 54.840 0.011 0.000 0.834 188 L CB -0.724 41.342 42.059 0.011 0.000 0.944 188 L HN 0.345 nan 8.230 nan 0.000 0.451 189 E N -0.040 120.194 120.200 0.057 0.000 2.494 189 E HA 0.054 4.403 4.350 -0.000 0.000 0.193 189 E C 0.080 176.757 176.600 0.129 0.000 1.074 189 E CA 0.173 56.623 56.400 0.084 0.000 0.867 189 E CB 0.211 29.958 29.700 0.079 0.000 0.924 189 E HN 0.331 nan 8.360 nan 0.000 0.502 190 R N -0.775 119.805 120.500 0.134 0.000 2.854 190 R HA 0.300 4.639 4.340 -0.000 0.000 0.271 190 R C 0.537 176.932 176.300 0.157 0.000 0.994 190 R CA -0.637 55.575 56.100 0.187 0.000 0.945 190 R CB 0.707 31.150 30.300 0.239 0.000 1.194 190 R HN -0.127 nan 8.270 nan 0.000 0.476 191 N N -0.081 118.725 118.700 0.175 0.000 2.080 191 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 191 N C 1.041 176.616 175.510 0.108 0.000 1.036 191 N CA 2.355 55.489 53.050 0.141 0.000 0.846 191 N CB -0.049 38.535 38.487 0.162 0.000 1.015 191 N HN 0.691 nan 8.380 nan 0.000 0.423 192 T N -3.195 111.417 114.554 0.097 0.000 2.996 192 T HA 0.042 4.392 4.350 -0.000 0.000 0.271 192 T C 1.605 176.371 174.700 0.109 0.000 1.126 192 T CA 0.989 63.103 62.100 0.023 0.000 1.103 192 T CB -0.669 68.144 68.868 -0.090 0.000 0.870 192 T HN 0.280 nan 8.240 nan 0.000 0.528 193 G N 1.234 110.107 108.800 0.121 0.000 2.682 193 G HA2 0.394 4.354 3.960 -0.000 0.000 0.221 193 G HA3 0.394 4.354 3.960 -0.000 0.000 0.221 193 G C 1.814 176.718 174.900 0.006 0.000 1.386 193 G CA 0.263 45.361 45.100 -0.004 0.000 0.909 193 G HN 0.492 nan 8.290 nan 0.000 0.558 194 A N 0.737 123.584 122.820 0.046 0.000 1.892 194 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 194 A C 2.664 180.322 177.584 0.123 0.000 1.188 194 A CA 2.628 54.710 52.037 0.075 0.000 0.631 194 A CB -1.385 17.664 19.000 0.081 0.000 0.822 194 A HN 0.751 nan 8.150 nan 0.000 0.447 195 G N -0.836 108.044 108.800 0.133 0.000 2.446 195 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 195 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 195 G C 1.774 176.799 174.900 0.208 0.000 1.168 195 G CA 1.061 46.279 45.100 0.198 0.000 0.771 195 G HN 0.588 nan 8.290 nan 0.000 0.551 196 R N -0.708 119.866 120.500 0.124 0.000 2.073 196 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 196 R C 2.479 178.933 176.300 0.257 0.000 1.134 196 R CA 1.066 57.260 56.100 0.156 0.000 0.952 196 R CB -0.603 29.688 30.300 -0.015 0.000 0.850 196 R HN 0.330 nan 8.270 nan 0.000 0.433 197 L N 0.841 122.180 121.223 0.193 0.000 1.990 197 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 197 L C 2.229 179.272 176.870 0.288 0.000 1.072 197 L CA 2.159 57.142 54.840 0.239 0.000 0.755 197 L CB -0.891 41.247 42.059 0.132 0.000 0.889 197 L HN 0.186 nan 8.230 nan 0.000 0.432 198 A N -0.915 122.039 122.820 0.224 0.000 1.902 198 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 198 A C 2.347 179.954 177.584 0.040 0.000 1.181 198 A CA 1.521 53.696 52.037 0.229 0.000 0.623 198 A CB -1.497 17.704 19.000 0.335 0.000 0.818 198 A HN 0.533 nan 8.150 nan 0.000 0.443 199 G N -1.145 107.512 108.800 -0.239 0.000 2.421 199 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 199 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 199 G C 1.463 176.194 174.900 -0.283 0.000 1.171 199 G CA 1.157 45.655 45.100 -1.003 0.000 0.775 199 G HN 0.532 nan 8.290 nan 0.000 0.543 200 F N 0.436 120.307 119.950 -0.131 0.000 2.216 200 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 200 F C 2.387 178.163 175.800 -0.040 0.000 1.085 200 F CA 1.597 59.548 58.000 -0.082 0.000 1.326 200 F CB 0.048 39.114 39.000 0.109 0.000 1.027 200 F HN 0.148 nan 8.300 nan 0.000 0.497 201 M N 0.706 120.322 119.600 0.026 0.000 2.349 201 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 201 M C 2.110 178.355 176.300 -0.091 0.000 1.076 201 M CA 1.443 56.720 55.300 -0.038 0.000 1.126 201 M CB -0.414 32.277 32.600 0.152 0.000 1.392 201 M HN 0.160 nan 8.290 nan 0.000 0.440 202 K N 0.207 120.595 120.400 -0.021 0.000 2.002 202 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 202 K C 1.831 178.453 176.600 0.037 0.000 1.048 202 K CA 2.008 58.350 56.287 0.092 0.000 0.930 202 K CB -0.775 31.871 32.500 0.243 0.000 0.714 202 K HN 0.183 nan 8.250 nan 0.000 0.438 203 A N 1.244 124.005 122.820 -0.099 0.000 1.927 203 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 203 A C 2.245 179.635 177.584 -0.324 0.000 1.185 203 A CA 2.212 53.996 52.037 -0.422 0.000 0.639 203 A CB -0.631 17.831 19.000 -0.897 0.000 0.820 203 A HN 0.449 nan 8.150 nan 0.000 0.451 204 M N -0.433 118.948 119.600 -0.365 0.000 2.077 204 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 204 M C 2.041 178.260 176.300 -0.136 0.000 1.070 204 M CA 1.516 56.649 55.300 -0.278 0.000 1.125 204 M CB -1.571 30.842 32.600 -0.311 0.000 1.339 204 M HN 0.517 nan 8.290 nan 0.000 0.409 205 E N 0.392 120.542 120.200 -0.082 0.000 2.085 205 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 205 E C 1.845 178.431 176.600 -0.023 0.000 0.994 205 E CA 1.151 57.534 56.400 -0.029 0.000 0.801 205 E CB -0.445 29.261 29.700 0.010 0.000 0.743 205 E HN 0.627 nan 8.360 nan 0.000 0.453 206 E N 0.425 120.616 120.200 -0.015 0.000 2.204 206 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 206 E C 1.712 178.292 176.600 -0.033 0.000 0.990 206 E CA 0.901 57.303 56.400 0.004 0.000 0.821 206 E CB -0.002 29.725 29.700 0.044 0.000 0.750 206 E HN 0.205 nan 8.360 nan 0.000 0.477 207 A N -0.006 122.769 122.820 -0.075 0.000 2.275 207 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 207 A C 0.977 178.512 177.584 -0.081 0.000 1.201 207 A CA -0.011 51.973 52.037 -0.089 0.000 0.843 207 A CB -0.006 18.918 19.000 -0.127 0.000 0.873 207 A HN 0.231 nan 8.150 nan 0.000 0.492 208 M N -1.125 118.438 119.600 -0.062 0.000 2.808 208 M HA -0.145 4.335 4.480 -0.000 0.000 0.212 208 M C -0.809 175.455 176.300 -0.061 0.000 0.518 208 M CA 0.613 55.882 55.300 -0.051 0.000 0.702 208 M CB -1.776 30.794 32.600 -0.049 0.000 2.583 208 M HN 0.351 nan 8.290 nan 0.000 0.608 209 I N 2.270 122.799 120.570 -0.068 0.000 2.392 209 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 209 I C 0.658 176.761 176.117 -0.023 0.000 0.985 209 I CA -0.702 60.566 61.300 -0.054 0.000 1.221 209 I CB 1.597 39.556 38.000 -0.068 0.000 1.366 209 I HN 0.031 nan 8.210 nan 0.000 0.467 210 K N 6.887 127.288 120.400 0.002 0.000 2.307 210 K HA 0.358 4.677 4.320 -0.000 0.000 0.263 210 K C -0.950 175.683 176.600 0.055 0.000 0.973 210 K CA -0.652 55.645 56.287 0.016 0.000 0.846 210 K CB 1.924 34.420 32.500 -0.006 0.000 1.100 210 K HN 0.379 nan 8.250 nan 0.000 0.438 211 V N 3.868 123.841 119.914 0.098 0.000 2.348 211 V HA 0.322 4.442 4.120 -0.000 0.000 0.270 211 V C -2.187 173.965 176.094 0.096 0.000 1.037 211 V CA -1.851 60.553 62.300 0.174 0.000 0.872 211 V CB 0.560 32.562 31.823 0.298 0.000 1.002 211 V HN 0.752 nan 8.190 nan 0.000 0.464 212 P HA 0.066 nan 4.420 nan 0.000 0.264 212 P C 0.651 177.940 177.300 -0.018 0.000 1.193 212 P CA 0.246 63.265 63.100 -0.136 0.000 0.763 212 P CB 0.727 32.143 31.700 -0.472 0.000 0.810 213 E N 1.717 121.914 120.200 -0.005 0.000 2.209 213 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 213 E C 1.422 178.064 176.600 0.070 0.000 0.993 213 E CA 1.544 57.970 56.400 0.043 0.000 0.819 213 E CB -0.732 28.984 29.700 0.028 0.000 0.745 213 E HN 0.431 nan 8.360 nan 0.000 0.477 214 S N -0.819 114.899 115.700 0.029 0.000 2.547 214 S HA -0.083 4.386 4.470 -0.000 0.000 0.235 214 S C 0.762 175.559 174.600 0.327 0.000 0.980 214 S CA 0.213 58.471 58.200 0.097 0.000 0.941 214 S CB -0.360 62.854 63.200 0.023 0.000 0.763 214 S HN 0.451 nan 8.310 nan 0.000 0.532 215 W N 1.857 123.153 121.300 -0.007 0.000 3.127 215 W HA 0.527 5.187 4.660 -0.000 0.000 0.344 215 W C 0.327 176.834 176.519 -0.021 0.000 1.151 215 W CA -1.555 55.780 57.345 -0.017 0.000 1.765 215 W CB 0.171 29.624 29.460 -0.012 0.000 1.085 215 W HN 0.264 nan 8.180 nan 0.000 0.596 216 I N 1.098 121.780 120.570 0.188 0.000 2.389 216 I HA 0.601 4.771 4.170 -0.000 0.000 0.288 216 I C -1.111 175.020 176.117 0.023 0.000 0.999 216 I CA -0.860 60.486 61.300 0.076 0.000 1.129 216 I CB 1.279 39.326 38.000 0.078 0.000 1.288 216 I HN -0.278 nan 8.210 nan 0.000 0.444 217 V N 6.069 125.962 119.914 -0.035 0.000 2.623 217 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 217 V C 0.069 176.109 176.094 -0.090 0.000 1.054 217 V CA -0.733 61.541 62.300 -0.044 0.000 0.882 217 V CB 1.510 33.311 31.823 -0.037 0.000 1.002 217 V HN 0.732 nan 8.190 nan 0.000 0.424 218 Q N 2.051 121.803 119.800 -0.080 0.000 2.337 218 Q HA 0.433 4.773 4.340 -0.000 0.000 0.270 218 Q C 0.377 176.300 176.000 -0.129 0.000 1.002 218 Q CA 0.570 56.304 55.803 -0.114 0.000 0.888 218 Q CB 1.810 30.499 28.738 -0.083 0.000 1.222 218 Q HN 1.050 nan 8.270 nan 0.000 0.400 219 G N 1.108 109.790 108.800 -0.196 0.000 2.685 219 G HA2 0.418 4.377 3.960 -0.000 0.000 0.298 219 G HA3 0.418 4.377 3.960 -0.000 0.000 0.298 219 G C -0.688 174.068 174.900 -0.240 0.000 1.277 219 G CA -0.645 44.337 45.100 -0.196 0.000 0.986 219 G HN 0.662 nan 8.290 nan 0.000 0.487 220 D N -2.189 118.106 120.400 -0.176 0.000 2.650 220 D HA 0.190 4.829 4.640 -0.000 0.000 0.265 220 D C 0.386 176.674 176.300 -0.020 0.000 1.339 220 D CA -0.912 53.017 54.000 -0.118 0.000 0.816 220 D CB -0.229 40.571 40.800 0.000 0.000 1.091 220 D HN 0.203 nan 8.370 nan 0.000 0.483 221 F N -0.033 119.880 119.950 -0.061 0.000 2.748 221 F HA -0.243 4.284 4.527 -0.000 0.000 0.370 221 F C 0.167 175.938 175.800 -0.048 0.000 0.620 221 F CA 0.567 58.514 58.000 -0.088 0.000 1.233 221 F CB -1.363 37.561 39.000 -0.126 0.000 1.708 221 F HN 0.100 nan 8.300 nan 0.000 0.298 222 E N 1.360 121.630 120.200 0.117 0.000 2.179 222 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 222 E C -1.555 175.078 176.600 0.055 0.000 0.945 222 E CA -1.521 54.934 56.400 0.091 0.000 0.792 222 E CB 1.370 31.124 29.700 0.090 0.000 1.125 222 E HN -0.129 nan 8.360 nan 0.000 0.397 223 P HA -0.279 nan 4.420 nan 0.000 0.218 223 P C 1.233 178.562 177.300 0.048 0.000 1.154 223 P CA 1.530 64.653 63.100 0.039 0.000 0.872 223 P CB 0.432 32.143 31.700 0.019 0.000 0.790 224 E N 0.517 120.733 120.200 0.028 0.000 2.058 224 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 224 E C 2.188 178.824 176.600 0.060 0.000 0.997 224 E CA 2.088 58.499 56.400 0.018 0.000 0.801 224 E CB -0.938 28.753 29.700 -0.015 0.000 0.746 224 E HN 0.297 nan 8.360 nan 0.000 0.450 225 S N -0.620 115.100 115.700 0.035 0.000 2.383 225 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 225 S C 2.247 176.855 174.600 0.013 0.000 1.030 225 S CA 1.307 59.516 58.200 0.014 0.000 1.002 225 S CB -1.162 62.026 63.200 -0.020 0.000 0.829 225 S HN 0.404 nan 8.310 nan 0.000 0.467 226 G N 0.209 109.020 108.800 0.018 0.000 2.446 226 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 226 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 226 G C 1.201 176.119 174.900 0.030 0.000 1.168 226 G CA 0.992 46.092 45.100 -0.000 0.000 0.771 226 G HN 0.576 nan 8.290 nan 0.000 0.551 227 Y N 1.475 121.747 120.300 -0.046 0.000 2.006 227 Y HA -0.236 4.313 4.550 -0.000 0.000 0.266 227 Y C 3.167 179.043 175.900 -0.040 0.000 1.133 227 Y CA 2.457 60.532 58.100 -0.041 0.000 1.098 227 Y CB -0.371 38.069 38.460 -0.034 0.000 0.969 227 Y HN 0.081 nan 8.280 nan 0.000 0.482 228 R N 0.311 120.960 120.500 0.249 0.000 2.165 228 R HA -0.293 4.047 4.340 -0.000 0.000 0.254 228 R C 2.404 178.710 176.300 0.010 0.000 1.153 228 R CA 1.840 58.015 56.100 0.124 0.000 0.971 228 R CB -1.216 29.139 30.300 0.092 0.000 0.878 228 R HN 0.572 nan 8.270 nan 0.000 0.449 229 A N -0.172 122.636 122.820 -0.020 0.000 1.832 229 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 229 A C 2.080 179.611 177.584 -0.088 0.000 1.200 229 A CA 1.689 53.692 52.037 -0.055 0.000 0.610 229 A CB -0.615 18.339 19.000 -0.078 0.000 0.842 229 A HN 0.246 nan 8.150 nan 0.000 0.444 230 M N 0.051 119.578 119.600 -0.121 0.000 2.108 230 M HA -0.257 4.223 4.480 -0.000 0.000 0.257 230 M C 2.193 178.398 176.300 -0.157 0.000 1.071 230 M CA 2.336 57.542 55.300 -0.157 0.000 1.093 230 M CB -1.038 31.448 32.600 -0.190 0.000 1.345 230 M HN 0.664 nan 8.290 nan 0.000 0.403 231 Q N -0.857 118.838 119.800 -0.174 0.000 2.050 231 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 231 Q C 2.132 178.092 176.000 -0.066 0.000 0.980 231 Q CA 1.939 57.656 55.803 -0.143 0.000 0.840 231 Q CB -0.219 28.433 28.738 -0.143 0.000 0.898 231 Q HN 0.674 nan 8.270 nan 0.000 0.424 232 Q N -0.261 119.515 119.800 -0.040 0.000 2.226 232 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 232 Q C 1.938 177.939 176.000 0.002 0.000 0.975 232 Q CA 1.070 56.870 55.803 -0.005 0.000 0.866 232 Q CB 0.085 28.828 28.738 0.008 0.000 0.915 232 Q HN 0.417 nan 8.270 nan 0.000 0.440 233 I N -0.108 120.435 120.570 -0.044 0.000 2.162 233 I HA -0.265 3.904 4.170 -0.000 0.000 0.238 233 I C 1.792 177.871 176.117 -0.064 0.000 1.076 233 I CA 1.123 62.380 61.300 -0.070 0.000 1.353 233 I CB -0.090 37.792 38.000 -0.197 0.000 1.063 233 I HN 0.130 nan 8.210 nan 0.000 0.408 234 L N -0.697 120.471 121.223 -0.092 0.000 2.456 234 L HA -0.086 4.253 4.340 -0.000 0.000 0.224 234 L C 2.330 179.192 176.870 -0.014 0.000 1.148 234 L CA 0.487 55.288 54.840 -0.067 0.000 0.825 234 L CB -0.622 41.384 42.059 -0.088 0.000 0.937 234 L HN 0.130 nan 8.230 nan 0.000 0.450 235 S N -0.696 115.001 115.700 -0.004 0.000 2.481 235 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 235 S C 0.958 175.590 174.600 0.053 0.000 0.996 235 S CA 0.394 58.605 58.200 0.019 0.000 0.942 235 S CB -0.126 63.083 63.200 0.015 0.000 0.768 235 S HN 0.510 nan 8.310 nan 0.000 0.520 236 Q N 1.241 121.095 119.800 0.089 0.000 2.368 236 Q HA 0.222 4.561 4.340 -0.000 0.000 0.237 236 Q C -1.729 174.359 176.000 0.148 0.000 0.987 236 Q CA -1.643 54.240 55.803 0.133 0.000 0.896 236 Q CB -0.190 28.664 28.738 0.194 0.000 1.241 236 Q HN 0.085 nan 8.270 nan 0.000 0.485 237 P HA -0.235 nan 4.420 nan 0.000 0.214 237 P C -0.116 177.318 177.300 0.224 0.000 1.163 237 P CA 1.592 64.776 63.100 0.139 0.000 0.889 237 P CB 0.003 31.769 31.700 0.109 0.000 0.790 238 H N 0.210 119.368 119.070 0.147 0.000 2.519 238 H HA 0.380 4.935 4.556 -0.000 0.000 0.316 238 H C 0.314 175.920 175.328 0.464 0.000 1.065 238 H CA -0.973 55.210 56.048 0.226 0.000 1.264 238 H CB 0.881 30.721 29.762 0.131 0.000 1.413 238 H HN -0.025 nan 8.280 nan 0.000 0.465 239 R N 5.426 126.127 120.500 0.334 0.000 2.740 239 R HA 0.490 4.830 4.340 -0.000 0.000 0.282 239 R C -3.122 173.062 176.300 -0.193 0.000 0.969 239 R CA -2.012 54.160 56.100 0.120 0.000 0.918 239 R CB 1.953 32.265 30.300 0.020 0.000 1.175 239 R HN 0.350 nan 8.270 nan 0.000 0.464 240 P HA 0.079 nan 4.420 nan 0.000 0.274 240 P C 0.092 177.179 177.300 -0.354 0.000 1.260 240 P CA -0.269 62.231 63.100 -0.999 0.000 0.793 240 P CB 0.829 31.699 31.700 -1.383 0.000 1.048 241 T N -3.734 110.729 114.554 -0.150 0.000 3.023 241 T HA 0.567 4.916 4.350 -0.000 0.000 0.253 241 T C 0.284 174.944 174.700 -0.066 0.000 1.038 241 T CA 0.118 62.220 62.100 0.003 0.000 0.962 241 T CB -0.235 68.755 68.868 0.203 0.000 1.018 241 T HN 0.581 nan 8.240 nan 0.000 0.521 242 A N 0.236 122.937 122.820 -0.199 0.000 2.547 242 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 242 A C -1.500 175.952 177.584 -0.220 0.000 1.056 242 A CA -0.632 51.222 52.037 -0.306 0.000 0.688 242 A CB 1.984 20.559 19.000 -0.708 0.000 1.282 242 A HN 0.265 nan 8.150 nan 0.000 0.400 243 V N 2.246 122.062 119.914 -0.164 0.000 2.638 243 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 243 V C -1.395 174.697 176.094 -0.004 0.000 1.052 243 V CA -0.447 61.781 62.300 -0.119 0.000 0.885 243 V CB 1.828 33.547 31.823 -0.173 0.000 0.999 243 V HN 0.904 nan 8.190 nan 0.000 0.424 244 F N 6.001 125.811 119.950 -0.234 0.000 2.385 244 F HA 0.563 5.089 4.527 -0.000 0.000 0.360 244 F C -0.116 175.533 175.800 -0.253 0.000 1.122 244 F CA -1.307 56.536 58.000 -0.261 0.000 1.090 244 F CB 0.789 39.473 39.000 -0.526 0.000 1.150 244 F HN 0.524 nan 8.300 nan 0.000 0.472 245 C N 6.785 125.823 119.300 -0.437 0.000 2.264 245 C HA 0.505 4.965 4.460 -0.000 0.000 0.324 245 C C 1.789 176.387 174.990 -0.653 0.000 1.267 245 C CA 0.153 58.854 59.018 -0.528 0.000 1.618 245 C CB -0.295 27.330 27.740 -0.191 0.000 2.278 245 C HN 1.094 nan 8.230 nan 0.000 0.499 246 G N 4.079 112.422 108.800 -0.762 0.000 2.657 246 G HA2 0.216 4.176 3.960 -0.000 0.000 0.224 246 G HA3 0.216 4.176 3.960 -0.000 0.000 0.224 246 G C 0.699 175.544 174.900 -0.090 0.000 1.086 246 G CA 1.069 45.867 45.100 -0.502 0.000 0.730 246 G HN 1.332 nan 8.290 nan 0.000 0.602 247 G N -1.712 107.095 108.800 0.010 0.000 2.742 247 G HA2 0.431 4.391 3.960 -0.000 0.000 0.296 247 G HA3 0.431 4.391 3.960 -0.000 0.000 0.296 247 G C -0.242 174.732 174.900 0.123 0.000 1.436 247 G CA -0.044 45.139 45.100 0.138 0.000 0.928 247 G HN -0.113 nan 8.290 nan 0.000 0.520 248 D N 0.689 121.170 120.400 0.136 0.000 2.149 248 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 248 D C 2.519 179.008 176.300 0.314 0.000 0.990 248 D CA 0.840 54.954 54.000 0.191 0.000 0.839 248 D CB 0.239 41.090 40.800 0.086 0.000 0.948 248 D HN 0.365 nan 8.370 nan 0.000 0.460 249 I N 0.138 120.837 120.570 0.215 0.000 2.315 249 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 249 I C 2.294 178.473 176.117 0.104 0.000 1.117 249 I CA 0.839 62.242 61.300 0.171 0.000 1.404 249 I CB -0.654 37.417 38.000 0.119 0.000 1.071 249 I HN 0.080 nan 8.210 nan 0.000 0.419 250 M N 0.422 120.078 119.600 0.092 0.000 2.319 250 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 250 M C 2.410 178.728 176.300 0.031 0.000 1.068 250 M CA 1.277 56.599 55.300 0.037 0.000 1.118 250 M CB -0.254 32.333 32.600 -0.021 0.000 1.395 250 M HN 0.228 nan 8.290 nan 0.000 0.435 251 A N 0.884 123.753 122.820 0.082 0.000 1.930 251 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 251 A C 2.144 179.782 177.584 0.089 0.000 1.175 251 A CA 1.704 53.797 52.037 0.094 0.000 0.627 251 A CB -0.657 18.444 19.000 0.168 0.000 0.815 251 A HN 0.650 nan 8.150 nan 0.000 0.443 252 M N -0.377 119.273 119.600 0.083 0.000 2.229 252 M HA 0.043 4.522 4.480 -0.000 0.000 0.264 252 M C 1.876 178.121 176.300 -0.091 0.000 1.063 252 M CA 2.092 57.288 55.300 -0.174 0.000 1.114 252 M CB -0.653 31.581 32.600 -0.611 0.000 1.387 252 M HN 0.158 nan 8.290 nan 0.000 0.420 253 G N -0.040 108.749 108.800 -0.018 0.000 2.422 253 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.218 253 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.218 253 G C 1.580 176.497 174.900 0.027 0.000 1.146 253 G CA 0.824 45.949 45.100 0.041 0.000 0.769 253 G HN 0.669 nan 8.290 nan 0.000 0.547 254 A N 0.391 123.200 122.820 -0.020 0.000 1.930 254 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 254 A C 2.311 179.847 177.584 -0.079 0.000 1.175 254 A CA 1.141 53.135 52.037 -0.071 0.000 0.627 254 A CB -0.328 18.631 19.000 -0.069 0.000 0.815 254 A HN 0.266 nan 8.150 nan 0.000 0.443 255 L N -0.477 120.722 121.223 -0.040 0.000 2.012 255 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 255 L C 2.750 179.590 176.870 -0.050 0.000 1.073 255 L CA 1.326 56.145 54.840 -0.035 0.000 0.748 255 L CB -1.650 40.401 42.059 -0.013 0.000 0.891 255 L HN 0.573 nan 8.230 nan 0.000 0.431 256 C N -0.770 118.513 119.300 -0.028 0.000 2.359 256 C HA -0.333 4.126 4.460 -0.000 0.000 0.279 256 C C 3.010 177.960 174.990 -0.068 0.000 1.191 256 C CA 1.224 60.256 59.018 0.024 0.000 1.764 256 C CB -1.181 26.675 27.740 0.193 0.000 2.026 256 C HN 0.662 nan 8.230 nan 0.000 0.442 257 A N 0.145 122.771 122.820 -0.324 0.000 1.896 257 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 257 A C 2.406 179.831 177.584 -0.266 0.000 1.206 257 A CA 3.291 54.973 52.037 -0.593 0.000 0.647 257 A CB -1.394 17.080 19.000 -0.877 0.000 0.828 257 A HN 0.945 nan 8.150 nan 0.000 0.455 258 A N -0.263 122.445 122.820 -0.188 0.000 1.859 258 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 258 A C 1.999 179.539 177.584 -0.074 0.000 1.198 258 A CA 2.173 54.142 52.037 -0.114 0.000 0.629 258 A CB -0.856 18.091 19.000 -0.087 0.000 0.830 258 A HN 0.682 nan 8.150 nan 0.000 0.446 259 D N -0.393 119.974 120.400 -0.056 0.000 2.182 259 D HA -0.184 4.455 4.640 -0.000 0.000 0.201 259 D C 1.687 177.976 176.300 -0.017 0.000 0.986 259 D CA 1.558 55.543 54.000 -0.025 0.000 0.847 259 D CB -0.186 40.609 40.800 -0.009 0.000 0.942 259 D HN 0.670 nan 8.370 nan 0.000 0.467 260 E N 0.091 120.276 120.200 -0.025 0.000 2.107 260 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 260 E C 1.958 178.553 176.600 -0.010 0.000 0.982 260 E CA 0.636 57.038 56.400 0.003 0.000 0.809 260 E CB -0.162 29.572 29.700 0.057 0.000 0.756 260 E HN 0.527 nan 8.360 nan 0.000 0.459 261 M N -0.267 119.310 119.600 -0.038 0.000 2.581 261 M HA 0.263 4.743 4.480 -0.000 0.000 0.224 261 M C 0.982 177.271 176.300 -0.019 0.000 1.171 261 M CA 0.646 55.930 55.300 -0.028 0.000 0.993 261 M CB 0.048 32.621 32.600 -0.044 0.000 1.685 261 M HN 0.141 nan 8.290 nan 0.000 0.479 262 G N 1.726 110.517 108.800 -0.015 0.000 2.168 262 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.257 262 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.257 262 G C -0.183 174.711 174.900 -0.011 0.000 0.997 262 G CA -0.142 44.953 45.100 -0.008 0.000 0.708 262 G HN 0.409 nan 8.290 nan 0.000 0.520 263 L N -0.017 121.193 121.223 -0.022 0.000 2.395 263 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 263 L C 0.786 177.646 176.870 -0.016 0.000 1.133 263 L CA -0.812 54.015 54.840 -0.022 0.000 0.812 263 L CB 1.045 43.080 42.059 -0.040 0.000 1.125 263 L HN 0.121 nan 8.230 nan 0.000 0.452 264 R N 1.560 122.055 120.500 -0.008 0.000 2.407 264 R HA 0.606 4.946 4.340 -0.000 0.000 0.303 264 R C -1.465 174.837 176.300 0.003 0.000 0.981 264 R CA -0.691 55.410 56.100 0.000 0.000 0.905 264 R CB 1.451 31.756 30.300 0.008 0.000 1.099 264 R HN 0.341 nan 8.270 nan 0.000 0.459 265 V N 6.400 126.319 119.914 0.009 0.000 2.409 265 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 265 V C -1.661 174.451 176.094 0.029 0.000 1.020 265 V CA -1.221 61.089 62.300 0.016 0.000 0.848 265 V CB 2.033 33.863 31.823 0.012 0.000 0.990 265 V HN 0.690 nan 8.190 nan 0.000 0.430 266 P HA 0.124 nan 4.420 nan 0.000 0.267 266 P C 0.682 178.006 177.300 0.039 0.000 1.289 266 P CA -0.033 63.089 63.100 0.037 0.000 0.866 266 P CB 0.707 32.440 31.700 0.056 0.000 1.309 267 Q N 0.339 120.159 119.800 0.033 0.000 2.197 267 Q HA -0.161 4.178 4.340 -0.000 0.000 0.207 267 Q C 1.402 177.418 176.000 0.028 0.000 0.984 267 Q CA 1.798 57.619 55.803 0.031 0.000 0.869 267 Q CB -0.699 28.053 28.738 0.023 0.000 0.906 267 Q HN 0.305 nan 8.270 nan 0.000 0.426 268 D N -0.907 119.503 120.400 0.017 0.000 2.380 268 D HA 0.093 4.733 4.640 -0.000 0.000 0.212 268 D C -0.178 176.124 176.300 0.003 0.000 1.021 268 D CA 0.506 54.512 54.000 0.011 0.000 0.884 268 D CB 1.028 41.828 40.800 0.001 0.000 1.001 268 D HN 0.095 nan 8.370 nan 0.000 0.506 269 V N -0.404 119.507 119.914 -0.005 0.000 2.891 269 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 269 V C -0.367 175.713 176.094 -0.023 0.000 1.171 269 V CA -1.044 61.237 62.300 -0.031 0.000 0.943 269 V CB 1.980 33.760 31.823 -0.072 0.000 1.037 269 V HN -0.226 nan 8.190 nan 0.000 0.427 270 S N 4.260 119.932 115.700 -0.047 0.000 2.541 270 S HA 0.846 5.315 4.470 -0.000 0.000 0.283 270 S C -0.683 173.878 174.600 -0.065 0.000 1.196 270 S CA -0.491 57.684 58.200 -0.042 0.000 1.062 270 S CB 1.571 64.722 63.200 -0.081 0.000 1.009 270 S HN 0.802 nan 8.310 nan 0.000 0.502 271 L N 3.460 124.677 121.223 -0.011 0.000 2.410 271 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 271 L C -1.151 175.749 176.870 0.049 0.000 0.983 271 L CA -0.658 54.183 54.840 0.002 0.000 0.822 271 L CB 1.360 43.423 42.059 0.007 0.000 1.285 271 L HN 0.774 nan 8.230 nan 0.000 0.409 272 I N 3.727 124.353 120.570 0.093 0.000 2.465 272 I HA 0.745 4.914 4.170 -0.000 0.000 0.291 272 I C 0.158 176.407 176.117 0.220 0.000 1.014 272 I CA -0.280 61.095 61.300 0.125 0.000 1.093 272 I CB 1.850 39.917 38.000 0.112 0.000 1.267 272 I HN 0.741 nan 8.210 nan 0.000 0.431 273 G N 5.239 114.126 108.800 0.145 0.000 2.702 273 G HA2 0.423 4.383 3.960 -0.000 0.000 0.254 273 G HA3 0.423 4.383 3.960 -0.000 0.000 0.254 273 G C -2.037 173.024 174.900 0.269 0.000 1.380 273 G CA -0.209 44.995 45.100 0.173 0.000 1.042 273 G HN 0.531 nan 8.290 nan 0.000 0.557 274 Y N -0.614 119.742 120.300 0.093 0.000 2.299 274 Y HA 0.423 4.973 4.550 -0.000 0.000 0.318 274 Y C -0.491 175.420 175.900 0.018 0.000 1.205 274 Y CA -0.903 57.254 58.100 0.096 0.000 1.106 274 Y CB 1.726 40.279 38.460 0.156 0.000 1.246 274 Y HN 0.638 nan 8.280 nan 0.000 0.415 275 D N 1.462 122.060 120.400 0.329 0.000 3.577 275 D HA -0.151 4.489 4.640 -0.000 0.000 0.184 275 D C -0.457 175.867 176.300 0.040 0.000 0.467 275 D CA 0.934 55.060 54.000 0.210 0.000 0.751 275 D CB -0.807 40.086 40.800 0.155 0.000 1.577 275 D HN 0.447 nan 8.370 nan 0.000 0.505 276 N N 0.796 119.496 118.700 0.001 0.000 2.671 276 N HA -0.163 4.577 4.740 -0.000 0.000 0.261 276 N C -0.957 174.550 175.510 -0.005 0.000 1.053 276 N CA 0.619 53.662 53.050 -0.012 0.000 0.732 276 N CB -0.965 37.596 38.487 0.123 0.000 0.887 276 N HN 0.240 nan 8.380 nan 0.000 0.546 277 V N 2.610 122.501 119.914 -0.038 0.000 2.715 277 V HA 0.108 4.228 4.120 -0.000 0.000 0.299 277 V C 2.131 178.211 176.094 -0.022 0.000 1.054 277 V CA -0.083 62.214 62.300 -0.004 0.000 1.077 277 V CB 1.076 32.920 31.823 0.035 0.000 0.972 277 V HN 0.546 nan 8.190 nan 0.000 0.484 278 R N 3.111 123.620 120.500 0.016 0.000 2.196 278 R HA -0.235 4.105 4.340 -0.000 0.000 0.259 278 R C 1.249 177.574 176.300 0.043 0.000 1.154 278 R CA 2.427 58.545 56.100 0.030 0.000 0.976 278 R CB -0.250 30.079 30.300 0.049 0.000 0.888 278 R HN 0.952 nan 8.270 nan 0.000 0.453 279 N N -1.074 117.677 118.700 0.085 0.000 2.321 279 N HA 0.162 4.902 4.740 -0.000 0.000 0.242 279 N C 0.948 176.482 175.510 0.040 0.000 1.141 279 N CA 0.274 53.426 53.050 0.172 0.000 0.864 279 N CB 0.794 39.467 38.487 0.310 0.000 1.100 279 N HN 0.050 nan 8.380 nan 0.000 0.510 280 A N 1.921 124.535 122.820 -0.344 0.000 1.969 280 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 280 A C 2.302 179.520 177.584 -0.611 0.000 1.169 280 A CA 0.692 52.108 52.037 -1.035 0.000 0.635 280 A CB -0.558 17.962 19.000 -0.800 0.000 0.810 280 A HN 0.344 nan 8.150 nan 0.000 0.445 281 R N -1.365 118.891 120.500 -0.408 0.000 2.152 281 R HA -0.159 4.180 4.340 -0.000 0.000 0.232 281 R C 0.627 176.740 176.300 -0.313 0.000 1.117 281 R CA 1.476 57.325 56.100 -0.418 0.000 0.981 281 R CB -0.281 29.639 30.300 -0.632 0.000 0.870 281 R HN 0.580 nan 8.270 nan 0.000 0.451 282 Y N -0.548 119.795 120.300 0.073 0.000 2.461 282 Y HA 0.147 4.697 4.550 -0.000 0.000 0.277 282 Y C 0.257 176.330 175.900 0.287 0.000 1.182 282 Y CA -0.583 57.604 58.100 0.146 0.000 1.276 282 Y CB -0.124 38.408 38.460 0.122 0.000 1.087 282 Y HN -0.160 nan 8.280 nan 0.000 0.519 283 F N 0.110 120.121 119.950 0.102 0.000 2.426 283 F HA 0.299 4.826 4.527 -0.000 0.000 0.309 283 F C 0.927 176.766 175.800 0.065 0.000 1.246 283 F CA -0.737 57.306 58.000 0.073 0.000 1.229 283 F CB 0.266 39.291 39.000 0.041 0.000 1.255 283 F HN -0.357 nan 8.300 nan 0.000 0.558 284 T N 3.395 118.089 114.554 0.234 0.000 2.985 284 T HA 0.364 4.714 4.350 -0.000 0.000 0.315 284 T C -2.374 172.388 174.700 0.103 0.000 1.001 284 T CA -1.003 61.180 62.100 0.137 0.000 1.016 284 T CB 1.475 70.397 68.868 0.091 0.000 0.993 284 T HN 0.218 nan 8.240 nan 0.000 0.454 285 P HA 0.529 nan 4.420 nan 0.000 0.277 285 P C -0.626 176.745 177.300 0.119 0.000 1.271 285 P CA -0.696 62.462 63.100 0.096 0.000 0.795 285 P CB 0.456 32.196 31.700 0.067 0.000 1.101 286 A N 0.697 123.562 122.820 0.075 0.000 2.524 286 A HA 0.172 4.491 4.320 -0.000 0.000 0.250 286 A C 0.088 177.672 177.584 -0.000 0.000 1.078 286 A CA -0.180 51.873 52.037 0.026 0.000 0.761 286 A CB -0.934 18.049 19.000 -0.028 0.000 1.012 286 A HN 0.544 nan 8.150 nan 0.000 0.500 287 L N 3.412 124.604 121.223 -0.051 0.000 2.410 287 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 287 L C 0.612 177.421 176.870 -0.103 0.000 1.144 287 L CA 0.893 55.690 54.840 -0.071 0.000 0.863 287 L CB 0.660 42.609 42.059 -0.183 0.000 1.140 287 L HN 0.717 nan 8.230 nan 0.000 0.463 288 T N 3.912 118.430 114.554 -0.060 0.000 2.856 288 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 288 T C 0.018 174.651 174.700 -0.112 0.000 0.980 288 T CA -0.178 61.862 62.100 -0.100 0.000 1.091 288 T CB 0.950 69.773 68.868 -0.075 0.000 0.936 288 T HN 0.808 nan 8.240 nan 0.000 0.503 289 T N 1.568 116.025 114.554 -0.162 0.000 2.700 289 T HA 0.443 4.793 4.350 -0.000 0.000 0.307 289 T C -1.633 172.933 174.700 -0.224 0.000 1.580 289 T CA -0.766 61.245 62.100 -0.150 0.000 0.992 289 T CB 0.709 69.513 68.868 -0.107 0.000 1.577 289 T HN 0.304 nan 8.240 nan 0.000 0.496 290 I N 3.429 123.796 120.570 -0.339 0.000 2.371 290 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 290 I C 0.427 176.364 176.117 -0.299 0.000 1.028 290 I CA -0.319 60.709 61.300 -0.455 0.000 1.345 290 I CB 0.452 37.846 38.000 -1.010 0.000 1.407 290 I HN 0.749 nan 8.210 nan 0.000 0.501 291 H N 5.712 124.660 119.070 -0.204 0.000 2.620 291 H HA 0.358 4.914 4.556 -0.000 0.000 0.313 291 H C -0.312 175.014 175.328 -0.002 0.000 1.075 291 H CA -0.333 55.664 56.048 -0.086 0.000 1.397 291 H CB 0.934 30.651 29.762 -0.075 0.000 1.446 291 H HN 0.613 nan 8.280 nan 0.000 0.493 292 Q N 6.008 125.436 119.800 -0.621 0.000 2.271 292 Q HA 0.381 4.721 4.340 -0.000 0.000 0.258 292 Q C -2.689 172.906 176.000 -0.674 0.000 0.936 292 Q CA -2.422 53.163 55.803 -0.363 0.000 0.909 292 Q CB 1.621 30.375 28.738 0.027 0.000 1.253 292 Q HN 0.484 nan 8.270 nan 0.000 0.440 293 P HA 0.094 nan 4.420 nan 0.000 0.268 293 P C -0.824 176.433 177.300 -0.073 0.000 1.485 293 P CA 0.082 63.162 63.100 -0.034 0.000 1.102 293 P CB 0.626 32.379 31.700 0.088 0.000 1.501 294 K N 1.788 122.122 120.400 -0.110 0.000 2.021 294 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 294 K C 1.155 177.701 176.600 -0.089 0.000 1.047 294 K CA 1.887 58.092 56.287 -0.137 0.000 0.943 294 K CB -0.243 32.144 32.500 -0.188 0.000 0.725 294 K HN 0.372 nan 8.250 nan 0.000 0.439 295 D N 0.619 120.993 120.400 -0.044 0.000 2.123 295 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 295 D C 1.719 178.007 176.300 -0.020 0.000 0.992 295 D CA 1.710 55.692 54.000 -0.031 0.000 0.833 295 D CB -0.317 40.479 40.800 -0.006 0.000 0.954 295 D HN 0.072 nan 8.370 nan 0.000 0.455 296 S N 0.436 116.136 115.700 0.000 0.000 2.387 296 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 296 S C 1.995 176.590 174.600 -0.008 0.000 1.026 296 S CA 0.208 58.413 58.200 0.009 0.000 0.972 296 S CB -0.638 62.580 63.200 0.030 0.000 0.814 296 S HN 0.256 nan 8.310 nan 0.000 0.477 297 L N 1.715 122.923 121.223 -0.026 0.000 2.042 297 L HA -0.083 4.256 4.340 -0.000 0.000 0.210 297 L C 2.486 179.327 176.870 -0.048 0.000 1.076 297 L CA 1.601 56.415 54.840 -0.043 0.000 0.749 297 L CB -1.049 40.968 42.059 -0.070 0.000 0.893 297 L HN 0.469 nan 8.230 nan 0.000 0.432 298 G N -0.755 108.011 108.800 -0.058 0.000 2.505 298 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.214 298 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.214 298 G C 1.301 176.192 174.900 -0.016 0.000 1.237 298 G CA 0.735 45.800 45.100 -0.058 0.000 0.802 298 G HN 0.562 nan 8.290 nan 0.000 0.549 299 E N -0.107 120.087 120.200 -0.010 0.000 2.086 299 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 299 E C 2.375 179.021 176.600 0.076 0.000 1.012 299 E CA 1.974 58.398 56.400 0.040 0.000 0.812 299 E CB -0.645 29.069 29.700 0.024 0.000 0.743 299 E HN 0.316 nan 8.360 nan 0.000 0.453 300 T N 0.436 115.009 114.554 0.031 0.000 2.699 300 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 300 T C 1.788 176.494 174.700 0.010 0.000 1.036 300 T CA 1.628 63.738 62.100 0.017 0.000 1.147 300 T CB -0.390 68.478 68.868 0.000 0.000 0.862 300 T HN 0.454 nan 8.240 nan 0.000 0.446 301 A N 0.939 123.765 122.820 0.010 0.000 1.877 301 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 301 A C 1.994 179.599 177.584 0.036 0.000 1.186 301 A CA 1.344 53.376 52.037 -0.008 0.000 0.620 301 A CB -1.015 17.969 19.000 -0.027 0.000 0.822 301 A HN 0.456 nan 8.150 nan 0.000 0.443 302 F N 1.963 121.851 119.950 -0.104 0.000 2.091 302 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 302 F C 2.038 177.760 175.800 -0.129 0.000 1.103 302 F CA 1.989 59.915 58.000 -0.123 0.000 1.228 302 F CB -0.443 38.491 39.000 -0.110 0.000 0.984 302 F HN 0.250 nan 8.300 nan 0.000 0.477 303 N N 0.221 118.915 118.700 -0.010 0.000 2.104 303 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 303 N C 1.986 177.387 175.510 -0.181 0.000 1.024 303 N CA 1.947 54.911 53.050 -0.143 0.000 0.853 303 N CB -0.600 37.865 38.487 -0.036 0.000 1.008 303 N HN 0.375 nan 8.380 nan 0.000 0.424 304 M N -0.063 119.462 119.600 -0.126 0.000 2.117 304 M HA -0.117 4.362 4.480 -0.000 0.000 0.262 304 M C 1.918 178.117 176.300 -0.169 0.000 1.065 304 M CA 0.914 56.141 55.300 -0.122 0.000 1.114 304 M CB -0.227 32.317 32.600 -0.093 0.000 1.361 304 M HN 0.052 nan 8.290 nan 0.000 0.408 305 L N 0.487 121.583 121.223 -0.212 0.000 1.956 305 L HA -0.219 4.120 4.340 -0.000 0.000 0.216 305 L C 2.219 178.895 176.870 -0.323 0.000 1.073 305 L CA 1.855 56.546 54.840 -0.249 0.000 0.762 305 L CB -1.001 40.901 42.059 -0.262 0.000 0.889 305 L HN 0.172 nan 8.230 nan 0.000 0.433 306 L N -0.197 120.716 121.223 -0.518 0.000 2.051 306 L HA -0.305 4.035 4.340 -0.000 0.000 0.214 306 L C 2.306 179.008 176.870 -0.279 0.000 1.076 306 L CA 2.208 56.747 54.840 -0.502 0.000 0.758 306 L CB -1.009 40.682 42.059 -0.613 0.000 0.890 306 L HN 0.512 nan 8.230 nan 0.000 0.433 307 D N -1.054 119.213 120.400 -0.222 0.000 2.087 307 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 307 D C 2.344 178.578 176.300 -0.110 0.000 0.993 307 D CA 1.511 55.427 54.000 -0.140 0.000 0.828 307 D CB -0.014 40.719 40.800 -0.112 0.000 0.968 307 D HN 0.172 nan 8.370 nan 0.000 0.448 308 R N -0.266 120.168 120.500 -0.109 0.000 2.080 308 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 308 R C 2.644 178.901 176.300 -0.072 0.000 1.137 308 R CA 1.334 57.389 56.100 -0.075 0.000 0.943 308 R CB -0.602 29.655 30.300 -0.071 0.000 0.846 308 R HN 0.339 nan 8.270 nan 0.000 0.431 309 I N -0.071 120.438 120.570 -0.103 0.000 2.052 309 I HA -0.357 3.813 4.170 -0.000 0.000 0.235 309 I C 2.616 178.690 176.117 -0.072 0.000 1.046 309 I CA 1.888 63.137 61.300 -0.086 0.000 1.308 309 I CB -0.580 37.344 38.000 -0.125 0.000 1.031 309 I HN 0.129 nan 8.210 nan 0.000 0.395 310 V N 1.129 120.986 119.914 -0.095 0.000 2.239 310 V HA -0.180 3.939 4.120 -0.000 0.000 0.242 310 V C 1.725 177.787 176.094 -0.053 0.000 1.038 310 V CA 2.006 64.262 62.300 -0.072 0.000 1.002 310 V CB -0.767 31.011 31.823 -0.075 0.000 0.641 310 V HN 0.454 nan 8.190 nan 0.000 0.449 311 N N 0.593 119.259 118.700 -0.057 0.000 2.627 311 N HA -0.040 4.700 4.740 -0.000 0.000 0.196 311 N C 0.779 176.271 175.510 -0.030 0.000 1.268 311 N CA 0.579 53.605 53.050 -0.040 0.000 0.904 311 N CB -0.753 37.709 38.487 -0.041 0.000 1.016 311 N HN 0.647 nan 8.380 nan 0.000 0.448 312 K N 0.403 120.785 120.400 -0.030 0.000 3.010 312 K HA -0.273 4.047 4.320 -0.000 0.000 0.255 312 K C 0.343 176.936 176.600 -0.011 0.000 0.929 312 K CA 0.373 56.650 56.287 -0.016 0.000 0.687 312 K CB -0.832 31.665 32.500 -0.004 0.000 1.304 312 K HN 0.471 nan 8.250 nan 0.000 0.479 313 R N 0.575 121.063 120.500 -0.020 0.000 2.827 313 R HA -0.033 4.307 4.340 -0.000 0.000 0.269 313 R C 0.744 177.042 176.300 -0.002 0.000 1.048 313 R CA 0.410 56.502 56.100 -0.014 0.000 1.173 313 R CB 0.541 30.826 30.300 -0.024 0.000 1.070 313 R HN 0.116 nan 8.270 nan 0.000 0.498 314 E N 0.757 120.961 120.200 0.006 0.000 2.505 314 E HA 0.037 4.386 4.350 -0.000 0.000 0.212 314 E C -0.595 176.022 176.600 0.027 0.000 0.825 314 E CA 0.247 56.660 56.400 0.021 0.000 1.333 314 E CB 0.647 30.361 29.700 0.024 0.000 1.319 314 E HN 0.617 nan 8.360 nan 0.000 0.658 315 E N 3.356 123.566 120.200 0.016 0.000 2.229 315 E HA 0.180 4.530 4.350 -0.000 0.000 0.283 315 E C -2.373 174.231 176.600 0.008 0.000 1.030 315 E CA -2.120 54.291 56.400 0.017 0.000 0.836 315 E CB 0.510 30.217 29.700 0.011 0.000 1.068 315 E HN -0.028 nan 8.360 nan 0.000 0.401 316 P HA -0.057 nan 4.420 nan 0.000 0.269 316 P C -0.700 176.592 177.300 -0.012 0.000 1.209 316 P CA -0.121 62.976 63.100 -0.006 0.000 0.776 316 P CB 0.884 32.585 31.700 0.001 0.000 0.876 317 Q N 1.039 120.823 119.800 -0.027 0.000 2.962 317 Q HA 0.674 5.014 4.340 -0.000 0.000 0.282 317 Q C -1.196 174.787 176.000 -0.028 0.000 1.058 317 Q CA -0.781 55.007 55.803 -0.024 0.000 0.854 317 Q CB 1.752 30.471 28.738 -0.032 0.000 1.441 317 Q HN 0.568 nan 8.270 nan 0.000 0.497 318 S N 0.354 116.040 115.700 -0.023 0.000 2.584 318 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 318 S C -1.583 173.006 174.600 -0.017 0.000 1.138 318 S CA -0.689 57.499 58.200 -0.021 0.000 0.987 318 S CB 0.203 63.401 63.200 -0.004 0.000 1.137 318 S HN 0.531 nan 8.310 nan 0.000 0.457 319 I N 3.046 123.601 120.570 -0.025 0.000 2.441 319 I HA 0.500 4.669 4.170 -0.000 0.000 0.295 319 I C 0.222 176.322 176.117 -0.027 0.000 0.994 319 I CA -0.548 60.741 61.300 -0.018 0.000 1.144 319 I CB 1.952 39.942 38.000 -0.017 0.000 1.314 319 I HN 0.670 nan 8.210 nan 0.000 0.445 320 E N 3.852 124.036 120.200 -0.027 0.000 2.248 320 E HA 0.592 4.942 4.350 -0.000 0.000 0.272 320 E C -1.257 175.272 176.600 -0.119 0.000 1.008 320 E CA -0.619 55.728 56.400 -0.087 0.000 0.856 320 E CB 2.933 32.581 29.700 -0.086 0.000 1.120 320 E HN 0.274 nan 8.360 nan 0.000 0.397 321 V N 2.618 122.396 119.914 -0.227 0.000 3.040 321 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 321 V C -1.457 174.403 176.094 -0.390 0.000 1.115 321 V CA -0.551 61.655 62.300 -0.157 0.000 0.998 321 V CB 2.087 33.877 31.823 -0.054 0.000 1.042 321 V HN 0.686 nan 8.190 nan 0.000 0.433 322 H N 4.407 123.519 119.070 0.070 0.000 2.547 322 H HA 0.468 5.024 4.556 -0.000 0.000 0.342 322 H C -2.542 172.848 175.328 0.103 0.000 1.048 322 H CA -1.433 54.666 56.048 0.085 0.000 1.204 322 H CB 2.146 31.951 29.762 0.071 0.000 1.493 322 H HN 0.568 nan 8.280 nan 0.000 0.511 323 P HA 0.219 nan 4.420 nan 0.000 0.274 323 P C -0.409 176.980 177.300 0.149 0.000 1.256 323 P CA -0.472 62.732 63.100 0.174 0.000 0.795 323 P CB 1.654 33.458 31.700 0.175 0.000 1.038 324 R N 0.514 121.077 120.500 0.105 0.000 2.604 324 R HA 0.394 4.734 4.340 -0.000 0.000 0.261 324 R C -1.088 175.195 176.300 -0.030 0.000 1.080 324 R CA -1.020 55.105 56.100 0.043 0.000 0.917 324 R CB 0.633 30.966 30.300 0.055 0.000 1.252 324 R HN 0.315 nan 8.270 nan 0.000 0.456 325 L N 4.059 125.228 121.223 -0.090 0.000 2.490 325 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 325 L C -0.701 176.069 176.870 -0.166 0.000 1.201 325 L CA 0.377 55.111 54.840 -0.178 0.000 0.869 325 L CB 0.452 42.375 42.059 -0.227 0.000 1.123 325 L HN 0.676 nan 8.230 nan 0.000 0.484 326 I N 5.003 125.453 120.570 -0.200 0.000 2.439 326 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 326 I C -0.048 175.947 176.117 -0.204 0.000 1.021 326 I CA -0.511 60.687 61.300 -0.169 0.000 1.091 326 I CB 1.763 39.681 38.000 -0.137 0.000 1.242 326 I HN 0.589 nan 8.210 nan 0.000 0.439 327 E N 5.314 125.411 120.200 -0.171 0.000 2.180 327 E HA 0.307 4.657 4.350 -0.000 0.000 0.283 327 E C -0.065 176.490 176.600 -0.076 0.000 1.061 327 E CA -0.110 56.207 56.400 -0.137 0.000 0.861 327 E CB 1.723 31.395 29.700 -0.047 0.000 1.056 327 E HN 0.406 nan 8.360 nan 0.000 0.407 328 R N 1.622 122.083 120.500 -0.064 0.000 2.769 328 R HA 0.389 4.729 4.340 -0.000 0.000 0.117 328 R C 0.225 176.528 176.300 0.005 0.000 1.152 328 R CA -0.275 55.799 56.100 -0.043 0.000 0.887 328 R CB 0.737 30.994 30.300 -0.072 0.000 1.099 328 R HN 0.292 nan 8.270 nan 0.000 0.398 329 R N -0.094 120.414 120.500 0.013 0.000 2.659 329 R HA 0.219 4.559 4.340 -0.000 0.000 0.418 329 R C 0.179 176.510 176.300 0.051 0.000 1.076 329 R CA 0.335 56.458 56.100 0.038 0.000 1.093 329 R CB 1.134 31.453 30.300 0.033 0.000 1.400 329 R HN 0.456 nan 8.270 nan 0.000 0.583 330 S N -0.996 114.736 115.700 0.054 0.000 2.556 330 S HA 0.161 4.631 4.470 -0.000 0.000 0.216 330 S C 0.689 175.332 174.600 0.072 0.000 0.970 330 S CA -0.267 57.968 58.200 0.059 0.000 0.912 330 S CB 0.390 63.624 63.200 0.057 0.000 0.790 330 S HN -0.036 nan 8.310 nan 0.000 0.504 331 V N 1.401 121.379 119.914 0.106 0.000 2.628 331 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 331 V C 0.008 176.187 176.094 0.142 0.000 1.045 331 V CA -0.529 61.859 62.300 0.146 0.000 0.905 331 V CB 1.409 33.380 31.823 0.246 0.000 0.997 331 V HN 0.515 nan 8.190 nan 0.000 0.436 332 A N 2.129 125.048 122.820 0.166 0.000 2.469 332 A HA 0.734 5.053 4.320 -0.000 0.000 0.299 332 A C -0.841 176.829 177.584 0.143 0.000 1.098 332 A CA -0.715 51.403 52.037 0.134 0.000 0.737 332 A CB 1.101 20.166 19.000 0.109 0.000 1.312 332 A HN 0.733 nan 8.150 nan 0.000 0.414 333 D N 0.625 121.037 120.400 0.019 0.000 2.472 333 D HA 0.386 5.025 4.640 -0.000 0.000 0.237 333 D C 0.684 176.850 176.300 -0.223 0.000 1.141 333 D CA 1.285 55.234 54.000 -0.084 0.000 0.875 333 D CB 1.060 41.821 40.800 -0.065 0.000 1.192 333 D HN 0.718 nan 8.370 nan 0.000 0.450 334 G N 1.117 109.622 108.800 -0.492 0.000 2.521 334 G HA2 0.379 4.339 3.960 -0.000 0.000 0.323 334 G HA3 0.379 4.339 3.960 -0.000 0.000 0.323 334 G C -1.738 173.031 174.900 -0.218 0.000 1.211 334 G CA -1.081 43.633 45.100 -0.643 0.000 0.979 334 G HN 0.205 nan 8.290 nan 0.000 0.490 335 P HA -0.112 nan 4.420 nan 0.000 0.218 335 P C 0.821 177.906 177.300 -0.358 0.000 1.146 335 P CA 1.196 64.147 63.100 -0.249 0.000 0.820 335 P CB 0.040 31.540 31.700 -0.334 0.000 0.778 336 F N -1.594 118.314 119.950 -0.070 0.000 2.693 336 F HA 0.274 4.801 4.527 -0.000 0.000 0.303 336 F C 2.332 178.187 175.800 0.092 0.000 1.097 336 F CA -0.312 57.695 58.000 0.011 0.000 1.330 336 F CB -0.541 38.429 39.000 -0.050 0.000 1.067 336 F HN -0.226 nan 8.300 nan 0.000 0.565 337 R N 0.996 121.575 120.500 0.132 0.000 2.096 337 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 337 R C 1.322 177.671 176.300 0.081 0.000 1.139 337 R CA 2.166 58.304 56.100 0.063 0.000 0.952 337 R CB -0.372 29.914 30.300 -0.023 0.000 0.854 337 R HN 0.202 nan 8.270 nan 0.000 0.436 338 D N -0.580 119.868 120.400 0.079 0.000 2.263 338 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 338 D C 0.857 177.067 176.300 -0.149 0.000 0.971 338 D CA 1.081 55.040 54.000 -0.069 0.000 0.867 338 D CB -0.132 40.553 40.800 -0.191 0.000 0.929 338 D HN 0.360 nan 8.370 nan 0.000 0.492 339 Y N 0.516 120.831 120.300 0.025 0.000 2.496 339 Y HA 0.213 4.763 4.550 -0.000 0.000 0.313 339 Y C 1.155 177.090 175.900 0.058 0.000 1.184 339 Y CA -0.019 58.115 58.100 0.056 0.000 1.275 339 Y CB -0.071 38.459 38.460 0.116 0.000 1.103 339 Y HN -0.274 nan 8.280 nan 0.000 0.513 340 R N 0.000 120.578 120.500 0.130 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 340 R CA 0.000 56.147 56.100 0.079 0.000 0.921 340 R CB 0.000 30.336 30.300 0.060 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535