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 2nqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYIGAHVSA AGGLANAAIR AAEIDATAFA LFTKNQRQWR AAPLTTQTID DATA SEQUENCE EFKAACEKYH YTSAQILPHD SYLINLGHPV TEALEKSRDA FIDEMQRCEQ DATA SEQUENCE LGLSLLNFHP GSHLMQISEE DCLARIAESI NIALDKTQGV TAVIENTAGQ DATA SEQUENCE GSNLGFKFEH LAAIIDGVED KSRVGVCIDT CHAFAAGYDL RTPAECEKTF DATA SEQUENCE ADFARTVGFK YLRGMHLNDA KSTFGSRVDR HHSLGEGNIG HDAFRWIMQD DATA SEQUENCE DRFDGIPLIL QTINPDIWAE EIAWLKAQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.070 176.300 -0.383 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.264 0.000 1.302 2 K N 2.480 122.694 120.400 -0.310 0.000 2.203 2 K HA 0.638 4.937 4.320 -0.034 0.000 0.251 2 K C -1.966 174.496 176.600 -0.231 0.000 0.944 2 K CA -0.725 55.397 56.287 -0.275 0.000 0.829 2 K CB 1.749 34.185 32.500 -0.107 0.000 1.125 2 K HN 0.595 nan 8.250 nan 0.000 0.430 3 Y N 2.032 122.361 120.300 0.048 0.000 2.328 3 Y HA 0.446 4.975 4.550 -0.035 0.000 0.336 3 Y C -0.186 175.753 175.900 0.065 0.000 0.960 3 Y CA -0.897 57.244 58.100 0.068 0.000 1.134 3 Y CB 0.813 39.318 38.460 0.074 0.000 1.166 3 Y HN 0.299 nan 8.280 nan 0.000 0.464 4 I N 2.868 123.575 120.570 0.228 0.000 2.466 4 I HA 0.824 4.974 4.170 -0.034 0.000 0.289 4 I C 0.366 176.549 176.117 0.110 0.000 1.026 4 I CA -0.278 61.102 61.300 0.133 0.000 1.078 4 I CB 2.060 40.118 38.000 0.096 0.000 1.249 4 I HN 0.747 nan 8.210 nan 0.000 0.429 5 G N 3.811 112.638 108.800 0.044 0.000 2.694 5 G HA2 0.880 4.819 3.960 -0.034 0.000 0.246 5 G HA3 0.880 4.819 3.960 -0.034 0.000 0.246 5 G C -2.003 172.798 174.900 -0.166 0.000 1.205 5 G CA -0.051 45.038 45.100 -0.018 0.000 0.891 5 G HN 0.811 nan 8.290 nan 0.000 0.515 6 A N -1.293 121.365 122.820 -0.269 0.000 2.594 6 A HA 0.718 5.018 4.320 -0.034 0.000 0.291 6 A C -1.356 175.989 177.584 -0.399 0.000 1.105 6 A CA -0.528 51.162 52.037 -0.578 0.000 0.694 6 A CB 1.128 19.370 19.000 -1.263 0.000 1.291 6 A HN 1.168 nan 8.150 nan 0.000 0.410 7 H N 0.724 119.478 119.070 -0.526 0.000 3.004 7 H HA 0.466 5.001 4.556 -0.034 0.000 0.267 7 H C 0.165 175.362 175.328 -0.219 0.000 1.165 7 H CA -0.085 55.784 56.048 -0.299 0.000 1.450 7 H CB 0.193 29.792 29.762 -0.272 0.000 1.488 7 H HN 0.692 nan 8.280 nan 0.000 0.478 8 V N 2.269 122.220 119.914 0.061 0.000 2.973 8 V HA 0.357 4.456 4.120 -0.034 0.000 0.314 8 V C 0.585 176.839 176.094 0.265 0.000 1.066 8 V CA -1.041 61.379 62.300 0.201 0.000 1.021 8 V CB 1.645 33.502 31.823 0.058 0.000 1.076 8 V HN 0.681 nan 8.190 nan 0.000 0.462 9 S N 1.273 117.125 115.700 0.253 0.000 2.549 9 S HA 0.524 4.973 4.470 -0.034 0.000 0.279 9 S C 0.860 175.548 174.600 0.148 0.000 1.321 9 S CA -0.010 58.316 58.200 0.211 0.000 1.054 9 S CB 0.781 64.078 63.200 0.162 0.000 0.899 9 S HN 1.614 nan 8.310 nan 0.000 0.497 10 A N 4.125 127.047 122.820 0.171 0.000 2.415 10 A HA 0.612 4.911 4.320 -0.034 0.000 0.248 10 A C 0.894 178.544 177.584 0.109 0.000 1.299 10 A CA 0.084 52.202 52.037 0.135 0.000 0.899 10 A CB -0.707 18.387 19.000 0.157 0.000 0.997 10 A HN 1.152 nan 8.150 nan 0.000 0.506 11 A N -0.721 122.159 122.820 0.100 0.000 2.540 11 A HA 0.439 4.738 4.320 -0.034 0.000 0.239 11 A C 1.614 179.234 177.584 0.060 0.000 1.061 11 A CA 0.702 52.783 52.037 0.073 0.000 0.758 11 A CB -0.528 18.509 19.000 0.063 0.000 0.991 11 A HN 1.973 nan 8.150 nan 0.000 0.502 12 G N 0.806 109.637 108.800 0.051 0.000 2.159 12 G HA2 0.332 4.271 3.960 -0.034 0.000 0.256 12 G HA3 0.332 4.271 3.960 -0.034 0.000 0.256 12 G C 1.366 176.297 174.900 0.052 0.000 0.977 12 G CA 0.655 45.782 45.100 0.045 0.000 0.652 12 G HN 3.156 nan 8.290 nan 0.000 0.531 13 G N -1.984 106.853 108.800 0.062 0.000 2.402 13 G HA2 0.261 4.200 3.960 -0.034 0.000 0.666 13 G HA3 0.261 4.200 3.960 -0.034 0.000 0.666 13 G C 0.532 175.492 174.900 0.099 0.000 1.402 13 G CA -0.084 45.059 45.100 0.071 0.000 0.920 13 G HN 0.910 nan 8.290 nan 0.000 0.651 14 L N 0.937 122.223 121.223 0.106 0.000 2.083 14 L HA -0.087 4.232 4.340 -0.034 0.000 0.209 14 L C 3.302 180.382 176.870 0.350 0.000 1.083 14 L CA 2.181 57.111 54.840 0.149 0.000 0.752 14 L CB -0.713 41.318 42.059 -0.046 0.000 0.899 14 L HN 0.898 nan 8.230 nan 0.000 0.433 15 A N 0.330 123.348 122.820 0.330 0.000 1.978 15 A HA -0.225 4.075 4.320 -0.034 0.000 0.220 15 A C 1.979 179.637 177.584 0.124 0.000 1.170 15 A CA 1.853 54.050 52.037 0.268 0.000 0.636 15 A CB -0.570 18.535 19.000 0.176 0.000 0.810 15 A HN 0.435 nan 8.150 nan 0.000 0.448 16 N N 0.406 119.162 118.700 0.094 0.000 2.364 16 N HA -0.090 4.629 4.740 -0.034 0.000 0.183 16 N C 1.747 177.232 175.510 -0.042 0.000 1.022 16 N CA 1.279 54.346 53.050 0.029 0.000 0.883 16 N CB -0.483 38.029 38.487 0.041 0.000 0.965 16 N HN 0.509 nan 8.380 nan 0.000 0.438 17 A N 0.791 123.593 122.820 -0.031 0.000 1.902 17 A HA 0.001 4.301 4.320 -0.034 0.000 0.217 17 A C 2.347 179.535 177.584 -0.659 0.000 1.181 17 A CA 1.852 53.767 52.037 -0.205 0.000 0.623 17 A CB -0.797 18.200 19.000 -0.004 0.000 0.818 17 A HN 0.300 nan 8.150 nan 0.000 0.443 18 A N -0.071 122.383 122.820 -0.611 0.000 1.930 18 A HA -0.050 4.249 4.320 -0.034 0.000 0.217 18 A C 2.106 179.446 177.584 -0.407 0.000 1.175 18 A CA 1.438 53.026 52.037 -0.749 0.000 0.627 18 A CB -0.595 18.259 19.000 -0.243 0.000 0.815 18 A HN 0.505 nan 8.150 nan 0.000 0.443 19 I N -0.933 119.486 120.570 -0.252 0.000 2.226 19 I HA -0.277 3.872 4.170 -0.034 0.000 0.245 19 I C 2.771 178.706 176.117 -0.303 0.000 1.100 19 I CA 1.435 62.552 61.300 -0.305 0.000 1.374 19 I CB -0.379 37.569 38.000 -0.087 0.000 1.057 19 I HN 0.293 nan 8.210 nan 0.000 0.413 20 R N 0.700 121.070 120.500 -0.216 0.000 2.092 20 R HA -0.101 4.219 4.340 -0.034 0.000 0.231 20 R C 2.470 178.682 176.300 -0.148 0.000 1.119 20 R CA 1.359 57.380 56.100 -0.132 0.000 0.970 20 R CB -0.399 29.867 30.300 -0.057 0.000 0.864 20 R HN 0.368 nan 8.270 nan 0.000 0.440 21 A N 1.188 123.832 122.820 -0.293 0.000 1.902 21 A HA -0.103 4.196 4.320 -0.034 0.000 0.217 21 A C 2.321 179.877 177.584 -0.046 0.000 1.181 21 A CA 1.670 53.573 52.037 -0.223 0.000 0.623 21 A CB -0.529 18.123 19.000 -0.579 0.000 0.818 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 A N -0.231 122.503 122.820 -0.143 0.000 2.015 22 A HA -0.089 4.211 4.320 -0.034 0.000 0.219 22 A C 1.779 179.287 177.584 -0.127 0.000 1.163 22 A CA 1.408 53.346 52.037 -0.166 0.000 0.646 22 A CB -0.403 18.156 19.000 -0.735 0.000 0.806 22 A HN 0.643 nan 8.150 nan 0.000 0.448 23 E N -0.305 119.816 120.200 -0.131 0.000 2.427 23 E HA -0.007 4.322 4.350 -0.034 0.000 0.196 23 E C 1.320 177.923 176.600 0.006 0.000 1.028 23 E CA 0.927 57.290 56.400 -0.061 0.000 0.864 23 E CB -0.147 29.519 29.700 -0.057 0.000 0.813 23 E HN 0.929 nan 8.360 nan 0.000 0.514 24 I N -2.577 118.014 120.570 0.035 0.000 3.941 24 I HA 0.278 4.427 4.170 -0.034 0.000 0.335 24 I C -0.142 176.026 176.117 0.086 0.000 1.402 24 I CA -0.230 61.122 61.300 0.085 0.000 1.112 24 I CB 0.382 38.473 38.000 0.151 0.000 1.043 24 I HN -0.190 nan 8.210 nan 0.000 0.395 25 D N 2.266 122.709 120.400 0.072 0.000 2.837 25 D HA -0.188 4.431 4.640 -0.034 0.000 0.230 25 D C 0.519 176.894 176.300 0.125 0.000 1.152 25 D CA 0.835 54.887 54.000 0.087 0.000 0.736 25 D CB -0.638 40.206 40.800 0.072 0.000 1.084 25 D HN 0.709 nan 8.370 nan 0.000 0.429 26 A N -0.485 122.430 122.820 0.157 0.000 2.407 26 A HA 0.509 4.808 4.320 -0.034 0.000 0.248 26 A C 1.514 179.304 177.584 0.343 0.000 1.082 26 A CA 0.584 52.741 52.037 0.200 0.000 0.785 26 A CB 0.467 19.553 19.000 0.144 0.000 1.020 26 A HN 0.600 nan 8.150 nan 0.000 0.489 27 T N -1.684 113.061 114.554 0.318 0.000 3.129 27 T HA 0.595 4.924 4.350 -0.034 0.000 0.267 27 T C 0.182 175.116 174.700 0.390 0.000 1.018 27 T CA 0.474 62.805 62.100 0.385 0.000 0.903 27 T CB -0.272 68.776 68.868 0.300 0.000 1.067 27 T HN 1.646 nan 8.240 nan 0.000 0.549 28 A N 1.217 124.218 122.820 0.302 0.000 2.609 28 A HA 0.862 5.162 4.320 -0.034 0.000 0.291 28 A C -1.550 176.060 177.584 0.043 0.000 1.096 28 A CA -1.246 50.859 52.037 0.114 0.000 0.684 28 A CB 1.359 20.424 19.000 0.109 0.000 1.282 28 A HN 0.730 nan 8.150 nan 0.000 0.412 29 F N -1.876 117.918 119.950 -0.260 0.000 2.713 29 F HA 0.897 5.403 4.527 -0.035 0.000 0.311 29 F C -0.398 175.254 175.800 -0.246 0.000 1.141 29 F CA -0.587 57.236 58.000 -0.296 0.000 0.939 29 F CB 1.078 39.827 39.000 -0.417 0.000 1.325 29 F HN 1.156 nan 8.300 nan 0.000 0.453 30 A N 2.059 124.785 122.820 -0.157 0.000 2.384 30 A HA 0.995 5.295 4.320 -0.034 0.000 0.312 30 A C -1.239 176.028 177.584 -0.527 0.000 1.113 30 A CA -0.620 51.185 52.037 -0.388 0.000 0.779 30 A CB 1.803 20.554 19.000 -0.415 0.000 1.307 30 A HN 1.655 nan 8.150 nan 0.000 0.436 31 L N -2.432 118.384 121.223 -0.679 0.000 2.720 31 L HA 0.794 5.114 4.340 -0.034 0.000 0.261 31 L C -1.629 175.000 176.870 -0.402 0.000 1.046 31 L CA -0.979 53.551 54.840 -0.517 0.000 0.886 31 L CB 1.478 43.554 42.059 0.027 0.000 1.493 31 L HN 0.558 nan 8.230 nan 0.000 0.407 32 F N 0.024 120.069 119.950 0.158 0.000 2.394 32 F HA 0.431 4.937 4.527 -0.035 0.000 0.340 32 F C 1.585 177.419 175.800 0.057 0.000 1.105 32 F CA -0.045 58.048 58.000 0.156 0.000 1.124 32 F CB 2.072 41.178 39.000 0.177 0.000 1.145 32 F HN 0.718 nan 8.300 nan 0.000 0.505 33 T N -1.477 113.198 114.554 0.202 0.000 3.107 33 T HA 0.171 4.500 4.350 -0.034 0.000 0.249 33 T C 0.008 174.735 174.700 0.044 0.000 1.096 33 T CA -0.045 62.080 62.100 0.041 0.000 1.012 33 T CB -0.371 68.471 68.868 -0.045 0.000 0.977 33 T HN 0.682 nan 8.240 nan 0.000 0.527 34 K N 0.854 121.313 120.400 0.098 0.000 2.579 34 K HA 0.315 4.614 4.320 -0.034 0.000 0.284 34 K C -1.189 175.433 176.600 0.037 0.000 0.990 34 K CA -1.162 55.154 56.287 0.049 0.000 0.880 34 K CB 0.601 33.110 32.500 0.014 0.000 1.488 34 K HN 0.025 nan 8.250 nan 0.000 0.425 35 N N 1.446 120.145 118.700 -0.002 0.000 2.356 35 N HA -0.108 4.612 4.740 -0.034 0.000 0.252 35 N C -0.785 174.663 175.510 -0.103 0.000 1.241 35 N CA 0.269 53.289 53.050 -0.051 0.000 0.861 35 N CB 0.492 38.960 38.487 -0.031 0.000 1.075 35 N HN 0.612 nan 8.380 nan 0.000 0.461 36 Q N 1.950 121.618 119.800 -0.219 0.000 3.026 36 Q HA 0.206 4.526 4.340 -0.034 0.000 0.258 36 Q C -0.206 175.730 176.000 -0.107 0.000 1.388 36 Q CA 0.086 55.760 55.803 -0.215 0.000 1.000 36 Q CB 0.054 28.561 28.738 -0.385 0.000 1.634 36 Q HN 0.531 nan 8.270 nan 0.000 0.571 37 R N 2.110 122.583 120.500 -0.045 0.000 2.487 37 R HA 0.008 4.327 4.340 -0.034 0.000 0.159 37 R C -1.656 174.656 176.300 0.019 0.000 1.227 37 R CA -0.014 56.079 56.100 -0.012 0.000 0.887 37 R CB 0.359 30.643 30.300 -0.027 0.000 1.348 37 R HN 0.675 nan 8.270 nan 0.000 0.623 38 Q N -1.597 118.233 119.800 0.050 0.000 2.960 38 Q HA 0.014 4.333 4.340 -0.034 0.000 0.206 38 Q C -0.528 175.550 176.000 0.130 0.000 0.959 38 Q CA -0.824 55.029 55.803 0.083 0.000 1.181 38 Q CB -0.374 28.387 28.738 0.039 0.000 1.778 38 Q HN 0.223 nan 8.270 nan 0.000 0.567 39 W N 4.587 125.887 121.300 0.000 0.000 2.525 39 W HA 0.071 4.711 4.660 -0.034 0.000 0.259 39 W C -0.331 176.191 176.519 0.004 0.000 1.253 39 W CA 0.833 58.181 57.345 0.006 0.000 1.262 39 W CB 0.666 30.128 29.460 0.002 0.000 1.122 39 W HN 0.514 nan 8.180 nan 0.000 0.607 40 R N 0.754 121.155 120.500 -0.165 0.000 2.507 40 R HA 0.558 4.878 4.340 -0.034 0.000 0.298 40 R C -0.600 175.617 176.300 -0.139 0.000 1.087 40 R CA -0.294 55.621 56.100 -0.308 0.000 0.917 40 R CB 0.619 30.703 30.300 -0.360 0.000 1.173 40 R HN -0.056 nan 8.270 nan 0.000 0.472 41 A N 2.094 124.840 122.820 -0.124 0.000 2.302 41 A HA 0.711 5.011 4.320 -0.034 0.000 0.285 41 A C 0.399 177.934 177.584 -0.081 0.000 1.105 41 A CA -0.441 51.551 52.037 -0.074 0.000 0.816 41 A CB 0.785 19.753 19.000 -0.053 0.000 1.067 41 A HN 0.817 nan 8.150 nan 0.000 0.489 42 A N 2.322 125.108 122.820 -0.055 0.000 2.466 42 A HA 0.508 4.807 4.320 -0.034 0.000 0.238 42 A C -2.109 175.442 177.584 -0.054 0.000 1.074 42 A CA -0.755 51.251 52.037 -0.052 0.000 0.774 42 A CB -0.930 18.050 19.000 -0.033 0.000 1.015 42 A HN 0.653 nan 8.150 nan 0.000 0.498 43 P HA 0.180 nan 4.420 nan 0.000 0.266 43 P C -0.551 176.725 177.300 -0.039 0.000 1.195 43 P CA 0.002 63.071 63.100 -0.052 0.000 0.768 43 P CB 0.241 31.913 31.700 -0.046 0.000 0.838 44 L N 2.214 123.412 121.223 -0.042 0.000 2.540 44 L HA 0.069 4.388 4.340 -0.034 0.000 0.276 44 L C 1.317 178.175 176.870 -0.019 0.000 1.212 44 L CA 0.173 54.994 54.840 -0.032 0.000 0.893 44 L CB -0.271 41.763 42.059 -0.041 0.000 1.138 44 L HN 0.494 nan 8.230 nan 0.000 0.491 45 T N -2.002 112.546 114.554 -0.009 0.000 2.899 45 T HA 0.145 4.475 4.350 -0.034 0.000 0.284 45 T C 1.338 176.043 174.700 0.008 0.000 1.004 45 T CA -0.234 61.866 62.100 -0.001 0.000 1.043 45 T CB 1.392 70.263 68.868 0.004 0.000 1.013 45 T HN 0.769 nan 8.240 nan 0.000 0.518 46 T N -0.395 114.165 114.554 0.009 0.000 2.833 46 T HA -0.212 4.117 4.350 -0.034 0.000 0.269 46 T C 1.859 176.576 174.700 0.027 0.000 1.054 46 T CA 1.288 63.398 62.100 0.017 0.000 1.135 46 T CB -0.487 68.388 68.868 0.013 0.000 0.869 46 T HN 0.765 nan 8.240 nan 0.000 0.466 47 Q N 0.827 120.642 119.800 0.025 0.000 2.083 47 Q HA -0.059 4.260 4.340 -0.034 0.000 0.198 47 Q C 2.247 178.277 176.000 0.050 0.000 0.969 47 Q CA 1.571 57.395 55.803 0.034 0.000 0.838 47 Q CB -1.376 27.378 28.738 0.027 0.000 0.900 47 Q HN 0.483 nan 8.270 nan 0.000 0.436 48 T N 2.345 116.926 114.554 0.045 0.000 2.720 48 T HA -0.076 4.253 4.350 -0.034 0.000 0.268 48 T C 2.070 176.828 174.700 0.097 0.000 1.037 48 T CA 1.387 63.523 62.100 0.061 0.000 1.144 48 T CB -0.244 68.641 68.868 0.029 0.000 0.864 48 T HN 0.215 nan 8.240 nan 0.000 0.444 49 I N 0.988 121.602 120.570 0.073 0.000 2.179 49 I HA -0.176 3.974 4.170 -0.034 0.000 0.242 49 I C 2.454 178.662 176.117 0.152 0.000 1.088 49 I CA 1.500 62.865 61.300 0.108 0.000 1.357 49 I CB -0.326 37.712 38.000 0.063 0.000 1.051 49 I HN 0.202 nan 8.210 nan 0.000 0.409 50 D N 0.691 121.150 120.400 0.098 0.000 2.144 50 D HA -0.187 4.433 4.640 -0.034 0.000 0.200 50 D C 2.091 178.444 176.300 0.089 0.000 0.978 50 D CA 1.261 55.309 54.000 0.080 0.000 0.833 50 D CB 0.081 40.909 40.800 0.048 0.000 0.961 50 D HN 0.291 nan 8.370 nan 0.000 0.470 51 E N -0.908 119.354 120.200 0.102 0.000 2.110 51 E HA -0.162 4.167 4.350 -0.034 0.000 0.193 51 E C 1.790 178.479 176.600 0.148 0.000 0.988 51 E CA 0.574 57.035 56.400 0.102 0.000 0.804 51 E CB -0.217 29.543 29.700 0.100 0.000 0.745 51 E HN 0.363 nan 8.360 nan 0.000 0.458 52 F N 2.102 122.083 119.950 0.052 0.000 2.102 52 F HA -0.155 4.351 4.527 -0.034 0.000 0.298 52 F C 1.960 177.812 175.800 0.087 0.000 1.105 52 F CA 1.518 59.564 58.000 0.078 0.000 1.239 52 F CB 0.040 39.087 39.000 0.078 0.000 0.991 52 F HN -0.219 nan 8.300 nan 0.000 0.474 53 K N 0.140 120.601 120.400 0.101 0.000 2.097 53 K HA -0.137 4.162 4.320 -0.034 0.000 0.206 53 K C 2.291 178.842 176.600 -0.083 0.000 1.049 53 K CA 1.211 57.481 56.287 -0.028 0.000 0.933 53 K CB -0.567 31.973 32.500 0.067 0.000 0.717 53 K HN 0.357 nan 8.250 nan 0.000 0.442 54 A N 1.493 124.288 122.820 -0.040 0.000 1.902 54 A HA -0.108 4.191 4.320 -0.034 0.000 0.217 54 A C 2.356 179.876 177.584 -0.108 0.000 1.181 54 A CA 1.832 53.829 52.037 -0.066 0.000 0.623 54 A CB -0.594 18.383 19.000 -0.037 0.000 0.818 54 A HN 0.336 nan 8.150 nan 0.000 0.443 55 A N -1.125 121.648 122.820 -0.078 0.000 1.929 55 A HA -0.105 4.195 4.320 -0.034 0.000 0.216 55 A C 2.263 179.844 177.584 -0.005 0.000 1.176 55 A CA 1.497 53.520 52.037 -0.025 0.000 0.628 55 A CB -1.191 17.844 19.000 0.058 0.000 0.816 55 A HN 0.586 nan 8.150 nan 0.000 0.444 56 C N -0.449 118.778 119.300 -0.121 0.000 2.429 56 C HA -0.104 4.335 4.460 -0.034 0.000 0.277 56 C C 2.657 177.608 174.990 -0.066 0.000 1.262 56 C CA 1.310 60.324 59.018 -0.008 0.000 1.733 56 C CB -1.279 26.360 27.740 -0.169 0.000 2.010 56 C HN 0.705 nan 8.230 nan 0.000 0.483 57 E N 0.729 120.838 120.200 -0.152 0.000 2.072 57 E HA -0.206 4.123 4.350 -0.034 0.000 0.191 57 E C 2.188 178.543 176.600 -0.409 0.000 0.985 57 E CA 0.955 57.222 56.400 -0.221 0.000 0.801 57 E CB -0.201 29.402 29.700 -0.161 0.000 0.750 57 E HN 0.576 nan 8.360 nan 0.000 0.452 58 K N 0.186 120.333 120.400 -0.421 0.000 2.063 58 K HA -0.178 4.122 4.320 -0.034 0.000 0.208 58 K C 0.863 176.965 176.600 -0.829 0.000 1.048 58 K CA 1.354 57.250 56.287 -0.652 0.000 0.928 58 K CB -0.011 32.024 32.500 -0.775 0.000 0.713 58 K HN 0.165 nan 8.250 nan 0.000 0.442 59 Y N -0.175 119.925 120.300 -0.334 0.000 2.524 59 Y HA 0.165 4.695 4.550 -0.034 0.000 0.266 59 Y C -0.407 175.164 175.900 -0.548 0.000 1.180 59 Y CA -0.186 57.708 58.100 -0.344 0.000 1.244 59 Y CB 0.110 38.467 38.460 -0.172 0.000 1.125 59 Y HN 0.145 nan 8.280 nan 0.000 0.524 60 H N -1.807 117.101 119.070 -0.271 0.000 2.826 60 H HA -0.220 4.315 4.556 -0.035 0.000 0.306 60 H C -1.371 173.751 175.328 -0.342 0.000 1.235 60 H CA 0.465 56.354 56.048 -0.265 0.000 1.150 60 H CB -2.322 27.309 29.762 -0.218 0.000 1.409 60 H HN 0.308 nan 8.280 nan 0.000 0.420 61 Y N 1.168 121.512 120.300 0.073 0.000 2.434 61 Y HA 0.299 4.828 4.550 -0.034 0.000 0.341 61 Y C 1.367 177.238 175.900 -0.048 0.000 0.965 61 Y CA -0.214 57.905 58.100 0.031 0.000 1.205 61 Y CB 1.044 39.615 38.460 0.184 0.000 1.121 61 Y HN 0.197 nan 8.280 nan 0.000 0.507 62 T N -2.181 112.391 114.554 0.030 0.000 2.788 62 T HA 0.152 4.481 4.350 -0.034 0.000 0.280 62 T C 1.432 176.107 174.700 -0.040 0.000 0.984 62 T CA -0.106 61.985 62.100 -0.015 0.000 0.972 62 T CB 1.157 70.004 68.868 -0.036 0.000 1.039 62 T HN 0.601 nan 8.240 nan 0.000 0.530 63 S N 0.606 116.292 115.700 -0.023 0.000 2.400 63 S HA -0.120 4.330 4.470 -0.034 0.000 0.232 63 S C 2.299 176.868 174.600 -0.051 0.000 1.025 63 S CA 0.754 58.940 58.200 -0.024 0.000 0.993 63 S CB -1.235 61.969 63.200 0.006 0.000 0.808 63 S HN 1.070 nan 8.310 nan 0.000 0.478 64 A N 0.939 123.728 122.820 -0.052 0.000 2.172 64 A HA 0.046 4.345 4.320 -0.034 0.000 0.216 64 A C 2.057 179.579 177.584 -0.105 0.000 1.154 64 A CA 0.980 52.999 52.037 -0.030 0.000 0.701 64 A CB -0.454 18.565 19.000 0.032 0.000 0.789 64 A HN 0.696 nan 8.150 nan 0.000 0.465 65 Q N -0.942 118.720 119.800 -0.231 0.000 2.282 65 Q HA 0.383 4.702 4.340 -0.034 0.000 0.206 65 Q C -0.714 175.132 176.000 -0.257 0.000 0.878 65 Q CA 0.071 55.695 55.803 -0.298 0.000 0.944 65 Q CB 0.618 29.137 28.738 -0.366 0.000 1.100 65 Q HN 0.634 nan 8.270 nan 0.000 0.509 66 I N 1.078 121.477 120.570 -0.286 0.000 2.436 66 I HA 0.259 4.409 4.170 -0.034 0.000 0.289 66 I C -1.128 174.827 176.117 -0.271 0.000 1.010 66 I CA -0.990 60.018 61.300 -0.487 0.000 1.098 66 I CB 1.986 39.626 38.000 -0.601 0.000 1.266 66 I HN -0.077 nan 8.210 nan 0.000 0.434 67 L N 9.566 130.633 121.223 -0.260 0.000 2.457 67 L HA 0.540 4.859 4.340 -0.034 0.000 0.252 67 L C -2.397 174.416 176.870 -0.096 0.000 1.132 67 L CA -1.822 52.961 54.840 -0.095 0.000 0.938 67 L CB 0.621 42.684 42.059 0.007 0.000 1.246 67 L HN 0.243 nan 8.230 nan 0.000 0.476 68 P HA 0.067 nan 4.420 nan 0.000 0.269 68 P C -0.991 176.358 177.300 0.083 0.000 1.215 68 P CA 0.083 63.153 63.100 -0.052 0.000 0.780 68 P CB 0.613 32.295 31.700 -0.030 0.000 0.898 69 H N 2.182 121.275 119.070 0.038 0.000 2.466 69 H HA 0.191 4.726 4.556 -0.035 0.000 0.338 69 H C -0.055 175.499 175.328 0.377 0.000 1.091 69 H CA -0.348 55.834 56.048 0.224 0.000 1.207 69 H CB 1.156 31.034 29.762 0.193 0.000 1.466 69 H HN 0.465 nan 8.280 nan 0.000 0.493 70 D N 1.855 122.592 120.400 0.562 0.000 2.398 70 D HA -0.001 4.618 4.640 -0.034 0.000 0.247 70 D C 0.042 176.691 176.300 0.582 0.000 1.227 70 D CA -0.498 53.811 54.000 0.515 0.000 0.980 70 D CB 0.522 41.596 40.800 0.456 0.000 1.106 70 D HN 0.310 nan 8.370 nan 0.000 0.493 71 S N -1.485 114.413 115.700 0.329 0.000 2.562 71 S HA 0.265 4.714 4.470 -0.034 0.000 0.281 71 S C 1.039 175.735 174.600 0.159 0.000 1.333 71 S CA 0.053 58.343 58.200 0.150 0.000 1.052 71 S CB -0.472 62.777 63.200 0.080 0.000 0.884 71 S HN 0.525 nan 8.310 nan 0.000 0.506 72 Y N 3.607 123.937 120.300 0.050 0.000 2.616 72 Y HA 0.231 4.760 4.550 -0.034 0.000 0.296 72 Y C 1.798 177.734 175.900 0.061 0.000 1.154 72 Y CA 0.911 59.037 58.100 0.042 0.000 1.325 72 Y CB -0.858 37.593 38.460 -0.015 0.000 1.007 72 Y HN 0.829 nan 8.280 nan 0.000 0.542 73 L N -0.030 121.230 121.223 0.062 0.000 2.418 73 L HA 0.101 4.420 4.340 -0.034 0.000 0.218 73 L C 0.608 177.545 176.870 0.111 0.000 1.125 73 L CA 0.325 55.210 54.840 0.075 0.000 0.835 73 L CB -0.119 41.977 42.059 0.061 0.000 0.953 73 L HN 0.383 nan 8.230 nan 0.000 0.454 74 I N 1.154 121.808 120.570 0.140 0.000 2.556 74 I HA -0.038 4.112 4.170 -0.034 0.000 0.284 74 I C 0.246 176.446 176.117 0.138 0.000 1.114 74 I CA 0.248 61.641 61.300 0.154 0.000 1.418 74 I CB 0.368 38.489 38.000 0.201 0.000 1.394 74 I HN 0.083 nan 8.210 nan 0.000 0.552 75 N N 7.388 126.166 118.700 0.130 0.000 2.623 75 N HA 0.263 4.983 4.740 -0.034 0.000 0.256 75 N C 0.080 175.647 175.510 0.095 0.000 1.045 75 N CA -0.382 52.743 53.050 0.125 0.000 0.863 75 N CB 1.021 39.604 38.487 0.160 0.000 1.182 75 N HN 0.564 nan 8.380 nan 0.000 0.523 76 L N 1.185 122.428 121.223 0.033 0.000 2.610 76 L HA 0.215 4.534 4.340 -0.034 0.000 0.232 76 L C 1.494 178.375 176.870 0.019 0.000 1.149 76 L CA 0.593 55.415 54.840 -0.030 0.000 0.872 76 L CB 0.171 42.125 42.059 -0.175 0.000 0.992 76 L HN 0.546 nan 8.230 nan 0.000 0.447 77 G N -2.671 106.161 108.800 0.053 0.000 3.774 77 G HA2 -0.006 3.934 3.960 -0.034 0.000 0.287 77 G HA3 -0.006 3.934 3.960 -0.034 0.000 0.287 77 G C 0.221 175.164 174.900 0.072 0.000 1.030 77 G CA -0.362 44.768 45.100 0.050 0.000 0.824 77 G HN 0.153 nan 8.290 nan 0.000 0.518 78 H N 2.319 121.393 119.070 0.008 0.000 3.034 78 H HA 0.047 4.583 4.556 -0.032 0.000 0.324 78 H C -1.202 174.130 175.328 0.007 0.000 1.015 78 H CA -0.868 55.183 56.048 0.005 0.000 1.429 78 H CB 2.057 31.814 29.762 -0.007 0.000 1.429 78 H HN 0.080 nan 8.280 nan 0.000 0.585 79 P HA -0.092 nan 4.420 nan 0.000 0.225 79 P C 0.202 177.617 177.300 0.191 0.000 1.156 79 P CA 0.421 63.598 63.100 0.128 0.000 0.787 79 P CB 0.529 32.259 31.700 0.050 0.000 0.802 80 V N 1.458 121.612 119.914 0.400 0.000 2.385 80 V HA 0.072 4.172 4.120 -0.034 0.000 0.269 80 V C 1.789 177.883 176.094 0.000 0.000 1.043 80 V CA 0.336 62.721 62.300 0.142 0.000 0.906 80 V CB 0.403 32.280 31.823 0.090 0.000 0.995 80 V HN 0.030 nan 8.190 nan 0.000 0.467 81 T N 3.489 118.038 114.554 -0.008 0.000 2.788 81 T HA -0.188 4.141 4.350 -0.034 0.000 0.268 81 T C 1.747 176.395 174.700 -0.087 0.000 1.044 81 T CA 2.005 64.087 62.100 -0.031 0.000 1.139 81 T CB -0.043 68.817 68.868 -0.015 0.000 0.867 81 T HN 0.953 nan 8.240 nan 0.000 0.454 82 E N 1.547 121.680 120.200 -0.112 0.000 2.153 82 E HA -0.044 4.285 4.350 -0.034 0.000 0.194 82 E C 2.313 178.770 176.600 -0.239 0.000 0.988 82 E CA 1.064 57.372 56.400 -0.153 0.000 0.811 82 E CB -0.310 29.305 29.700 -0.141 0.000 0.746 82 E HN 0.485 nan 8.360 nan 0.000 0.466 83 A N 1.463 124.079 122.820 -0.340 0.000 1.897 83 A HA -0.049 4.251 4.320 -0.034 0.000 0.215 83 A C 2.212 179.576 177.584 -0.367 0.000 1.181 83 A CA 1.013 52.742 52.037 -0.513 0.000 0.620 83 A CB -0.610 17.742 19.000 -1.081 0.000 0.821 83 A HN 0.309 nan 8.150 nan 0.000 0.443 84 L N 0.042 121.122 121.223 -0.238 0.000 2.013 84 L HA -0.209 4.111 4.340 -0.034 0.000 0.212 84 L C 2.174 179.013 176.870 -0.052 0.000 1.073 84 L CA 2.450 57.256 54.840 -0.056 0.000 0.753 84 L CB -0.522 41.540 42.059 0.005 0.000 0.890 84 L HN 0.355 nan 8.230 nan 0.000 0.432 85 E N -0.036 120.116 120.200 -0.080 0.000 2.106 85 E HA -0.201 4.128 4.350 -0.034 0.000 0.192 85 E C 2.214 178.787 176.600 -0.045 0.000 0.984 85 E CA 1.175 57.551 56.400 -0.040 0.000 0.806 85 E CB -0.205 29.466 29.700 -0.049 0.000 0.750 85 E HN 0.575 nan 8.360 nan 0.000 0.458 86 K N 0.434 120.710 120.400 -0.206 0.000 2.057 86 K HA -0.031 4.269 4.320 -0.034 0.000 0.207 86 K C 2.382 178.972 176.600 -0.016 0.000 1.049 86 K CA 1.209 57.273 56.287 -0.372 0.000 0.931 86 K CB -0.088 31.967 32.500 -0.743 0.000 0.714 86 K HN -0.090 nan 8.250 nan 0.000 0.440 87 S N 0.617 116.316 115.700 -0.003 0.000 2.383 87 S HA -0.080 4.370 4.470 -0.034 0.000 0.227 87 S C 1.821 176.524 174.600 0.171 0.000 1.026 87 S CA 1.062 59.328 58.200 0.111 0.000 0.981 87 S CB -0.066 63.177 63.200 0.072 0.000 0.818 87 S HN 0.253 nan 8.310 nan 0.000 0.472 88 R N 0.998 121.577 120.500 0.131 0.000 2.081 88 R HA -0.063 4.257 4.340 -0.034 0.000 0.235 88 R C 1.758 178.194 176.300 0.227 0.000 1.131 88 R CA 1.462 57.658 56.100 0.160 0.000 0.960 88 R CB -0.300 30.060 30.300 0.099 0.000 0.856 88 R HN 0.301 nan 8.270 nan 0.000 0.436 89 D N 0.418 120.987 120.400 0.281 0.000 2.117 89 D HA -0.111 4.509 4.640 -0.034 0.000 0.197 89 D C 1.766 178.214 176.300 0.246 0.000 0.987 89 D CA 1.478 55.670 54.000 0.320 0.000 0.829 89 D CB -0.169 40.998 40.800 0.611 0.000 0.961 89 D HN 0.244 nan 8.370 nan 0.000 0.460 90 A N 0.081 123.121 122.820 0.367 0.000 1.930 90 A HA -0.144 4.156 4.320 -0.034 0.000 0.217 90 A C 2.054 179.742 177.584 0.173 0.000 1.175 90 A CA 0.773 52.950 52.037 0.233 0.000 0.627 90 A CB -0.820 18.400 19.000 0.368 0.000 0.815 90 A HN 0.230 nan 8.150 nan 0.000 0.443 91 F N 0.548 120.531 119.950 0.055 0.000 2.163 91 F HA -0.063 4.444 4.527 -0.033 0.000 0.297 91 F C 1.893 177.672 175.800 -0.034 0.000 1.094 91 F CA 1.302 59.293 58.000 -0.016 0.000 1.290 91 F CB -0.217 38.740 39.000 -0.071 0.000 1.017 91 F HN 0.162 nan 8.300 nan 0.000 0.483 92 I N 0.346 120.934 120.570 0.029 0.000 2.208 92 I HA -0.319 3.830 4.170 -0.034 0.000 0.245 92 I C 2.166 178.207 176.117 -0.127 0.000 1.097 92 I CA 2.001 63.257 61.300 -0.073 0.000 1.363 92 I CB -0.609 37.401 38.000 0.016 0.000 1.051 92 I HN 0.159 nan 8.210 nan 0.000 0.413 93 D N 0.776 121.123 120.400 -0.088 0.000 2.117 93 D HA -0.214 4.405 4.640 -0.034 0.000 0.197 93 D C 2.096 178.319 176.300 -0.129 0.000 0.987 93 D CA 1.341 55.276 54.000 -0.108 0.000 0.829 93 D CB 0.055 40.783 40.800 -0.121 0.000 0.961 93 D HN 0.262 nan 8.370 nan 0.000 0.460 94 E N -0.296 119.812 120.200 -0.154 0.000 2.077 94 E HA -0.196 4.133 4.350 -0.034 0.000 0.193 94 E C 2.124 178.586 176.600 -0.230 0.000 0.989 94 E CA 0.818 57.120 56.400 -0.164 0.000 0.800 94 E CB -0.300 29.307 29.700 -0.154 0.000 0.746 94 E HN 0.437 nan 8.360 nan 0.000 0.452 95 M N 0.911 120.288 119.600 -0.371 0.000 2.159 95 M HA -0.217 4.243 4.480 -0.034 0.000 0.263 95 M C 2.085 178.282 176.300 -0.173 0.000 1.063 95 M CA 1.571 56.684 55.300 -0.312 0.000 1.110 95 M CB 0.096 32.460 32.600 -0.392 0.000 1.374 95 M HN -0.028 nan 8.290 nan 0.000 0.411 96 Q N -0.518 119.194 119.800 -0.146 0.000 2.119 96 Q HA -0.161 4.158 4.340 -0.034 0.000 0.201 96 Q C 2.084 178.033 176.000 -0.085 0.000 0.972 96 Q CA 1.484 57.229 55.803 -0.096 0.000 0.847 96 Q CB -0.121 28.567 28.738 -0.083 0.000 0.903 96 Q HN 0.562 nan 8.270 nan 0.000 0.433 97 R N -0.222 120.220 120.500 -0.097 0.000 2.081 97 R HA -0.115 4.205 4.340 -0.034 0.000 0.235 97 R C 2.445 178.691 176.300 -0.090 0.000 1.131 97 R CA 1.402 57.448 56.100 -0.090 0.000 0.960 97 R CB -0.401 29.843 30.300 -0.092 0.000 0.856 97 R HN 0.288 nan 8.270 nan 0.000 0.436 98 C N 0.777 120.021 119.300 -0.093 0.000 2.429 98 C HA -0.089 4.351 4.460 -0.034 0.000 0.277 98 C C 2.298 177.263 174.990 -0.041 0.000 1.262 98 C CA 0.704 59.680 59.018 -0.071 0.000 1.733 98 C CB -0.746 26.951 27.740 -0.070 0.000 2.010 98 C HN 0.530 nan 8.230 nan 0.000 0.483 99 E N 0.446 120.619 120.200 -0.045 0.000 2.049 99 E HA -0.307 4.023 4.350 -0.034 0.000 0.198 99 E C 2.179 178.774 176.600 -0.009 0.000 1.007 99 E CA 1.601 57.987 56.400 -0.024 0.000 0.809 99 E CB -0.320 29.362 29.700 -0.030 0.000 0.749 99 E HN 0.703 nan 8.360 nan 0.000 0.450 100 Q N 0.145 119.932 119.800 -0.021 0.000 2.170 100 Q HA -0.095 4.225 4.340 -0.034 0.000 0.203 100 Q C 2.047 178.057 176.000 0.018 0.000 0.976 100 Q CA 0.880 56.678 55.803 -0.008 0.000 0.858 100 Q CB 0.012 28.735 28.738 -0.025 0.000 0.907 100 Q HN 0.288 nan 8.270 nan 0.000 0.433 101 L N -0.940 120.288 121.223 0.008 0.000 2.591 101 L HA 0.159 4.478 4.340 -0.034 0.000 0.228 101 L C 0.982 177.960 176.870 0.179 0.000 1.133 101 L CA 0.293 55.177 54.840 0.074 0.000 0.880 101 L CB 0.056 42.047 42.059 -0.113 0.000 1.033 101 L HN 0.409 nan 8.230 nan 0.000 0.450 102 G N 0.611 109.471 108.800 0.099 0.000 2.147 102 G HA2 -0.264 3.675 3.960 -0.034 0.000 0.244 102 G HA3 -0.264 3.675 3.960 -0.034 0.000 0.244 102 G C 0.078 175.029 174.900 0.086 0.000 1.005 102 G CA -0.113 45.041 45.100 0.091 0.000 0.713 102 G HN 0.227 nan 8.290 nan 0.000 0.515 103 L N 0.356 121.620 121.223 0.069 0.000 2.343 103 L HA 0.633 4.952 4.340 -0.034 0.000 0.275 103 L C 1.467 178.347 176.870 0.017 0.000 1.056 103 L CA 0.000 54.866 54.840 0.043 0.000 0.804 103 L CB 1.806 43.879 42.059 0.023 0.000 1.203 103 L HN 0.307 nan 8.230 nan 0.000 0.440 104 S N 1.223 116.931 115.700 0.013 0.000 2.666 104 S HA 0.425 4.874 4.470 -0.034 0.000 0.239 104 S C -0.082 174.537 174.600 0.030 0.000 1.031 104 S CA -0.455 57.757 58.200 0.020 0.000 1.015 104 S CB 0.157 63.372 63.200 0.025 0.000 0.981 104 S HN 0.401 nan 8.310 nan 0.000 0.547 105 L N 1.476 122.714 121.223 0.026 0.000 2.409 105 L HA 0.744 5.063 4.340 -0.034 0.000 0.262 105 L C -1.585 175.316 176.870 0.053 0.000 0.992 105 L CA -1.045 53.826 54.840 0.052 0.000 0.817 105 L CB 2.314 44.401 42.059 0.046 0.000 1.350 105 L HN 0.136 nan 8.230 nan 0.000 0.411 106 L N 3.026 124.315 121.223 0.110 0.000 2.491 106 L HA 0.449 4.768 4.340 -0.034 0.000 0.267 106 L C -0.893 176.150 176.870 0.288 0.000 0.971 106 L CA -0.120 54.803 54.840 0.139 0.000 0.857 106 L CB 1.614 43.706 42.059 0.054 0.000 1.226 106 L HN 0.589 nan 8.230 nan 0.000 0.408 107 N N 4.925 123.751 118.700 0.210 0.000 2.499 107 N HA 0.519 5.238 4.740 -0.034 0.000 0.281 107 N C -1.441 174.181 175.510 0.188 0.000 1.098 107 N CA -0.041 53.101 53.050 0.153 0.000 0.979 107 N CB 0.972 39.482 38.487 0.039 0.000 1.121 107 N HN 0.540 nan 8.380 nan 0.000 0.466 108 F N -0.098 119.880 119.950 0.047 0.000 2.641 108 F HA 0.410 4.917 4.527 -0.034 0.000 0.308 108 F C -0.843 175.113 175.800 0.260 0.000 1.105 108 F CA -1.120 56.954 58.000 0.123 0.000 0.964 108 F CB 0.742 39.897 39.000 0.258 0.000 1.294 108 F HN 0.339 nan 8.300 nan 0.000 0.442 109 H N 2.244 121.416 119.070 0.170 0.000 2.582 109 H HA 0.190 4.726 4.556 -0.034 0.000 0.345 109 H C -1.743 173.658 175.328 0.122 0.000 1.104 109 H CA -1.783 54.324 56.048 0.098 0.000 1.390 109 H CB 1.351 31.236 29.762 0.205 0.000 1.461 109 H HN 0.438 nan 8.280 nan 0.000 0.551 110 P HA -0.023 nan 4.420 nan 0.000 0.215 110 P C 0.543 177.944 177.300 0.170 0.000 1.157 110 P CA 1.114 64.303 63.100 0.148 0.000 0.863 110 P CB 0.615 32.345 31.700 0.049 0.000 0.787 111 G N -2.319 106.564 108.800 0.139 0.000 2.368 111 G HA2 0.318 4.258 3.960 -0.034 0.000 0.302 111 G HA3 0.318 4.258 3.960 -0.034 0.000 0.302 111 G C -1.653 173.277 174.900 0.050 0.000 1.329 111 G CA -0.523 44.632 45.100 0.092 0.000 0.935 111 G HN 0.015 nan 8.290 nan 0.000 0.590 112 S N -1.210 114.486 115.700 -0.008 0.000 2.547 112 S HA 0.542 4.992 4.470 -0.034 0.000 0.281 112 S C 0.359 174.877 174.600 -0.138 0.000 1.118 112 S CA -0.183 57.956 58.200 -0.102 0.000 0.947 112 S CB 1.532 64.655 63.200 -0.129 0.000 1.053 112 S HN 1.132 nan 8.310 nan 0.000 0.482 113 H N 1.222 120.257 119.070 -0.059 0.000 2.551 113 H HA 0.415 4.948 4.556 -0.038 0.000 0.266 113 H C 0.716 175.987 175.328 -0.094 0.000 0.964 113 H CA 0.033 56.037 56.048 -0.074 0.000 1.180 113 H CB -0.498 29.235 29.762 -0.048 0.000 1.408 113 H HN 0.507 nan 8.280 nan 0.000 0.563 114 L N -0.617 120.448 121.223 -0.264 0.000 3.976 114 L HA -0.359 3.961 4.340 -0.034 0.000 0.418 114 L C -0.100 176.782 176.870 0.019 0.000 1.177 114 L CA 0.682 55.433 54.840 -0.148 0.000 0.968 114 L CB -2.317 39.638 42.059 -0.174 0.000 1.933 114 L HN 0.539 nan 8.230 nan 0.000 0.976 115 M N -2.869 116.887 119.600 0.260 0.000 2.872 115 M HA -0.304 4.156 4.480 -0.034 0.000 0.200 115 M C 1.046 177.417 176.300 0.118 0.000 0.582 115 M CA 1.870 57.316 55.300 0.244 0.000 0.706 115 M CB -1.479 31.183 32.600 0.102 0.000 2.560 115 M HN 0.529 nan 8.290 nan 0.000 0.476 116 Q N -0.167 119.699 119.800 0.109 0.000 2.316 116 Q HA 0.455 4.774 4.340 -0.034 0.000 0.235 116 Q C 0.611 176.625 176.000 0.024 0.000 0.863 116 Q CA 0.679 56.509 55.803 0.045 0.000 0.939 116 Q CB 1.007 29.766 28.738 0.034 0.000 1.108 116 Q HN 0.834 nan 8.270 nan 0.000 0.522 117 I N -3.160 117.424 120.570 0.023 0.000 3.191 117 I HA 0.554 4.703 4.170 -0.034 0.000 0.313 117 I C -0.144 175.907 176.117 -0.111 0.000 1.193 117 I CA -1.337 59.950 61.300 -0.022 0.000 0.968 117 I CB 1.887 39.888 38.000 0.003 0.000 1.262 117 I HN -0.167 nan 8.210 nan 0.000 0.456 118 S N 0.913 116.547 115.700 -0.110 0.000 2.600 118 S HA 0.246 4.696 4.470 -0.034 0.000 0.265 118 S C 0.695 175.182 174.600 -0.187 0.000 1.325 118 S CA -0.321 57.779 58.200 -0.168 0.000 1.002 118 S CB 1.268 64.405 63.200 -0.106 0.000 0.921 118 S HN 0.800 nan 8.310 nan 0.000 0.554 119 E N 1.058 121.119 120.200 -0.231 0.000 2.058 119 E HA -0.189 4.140 4.350 -0.034 0.000 0.194 119 E C 2.009 178.523 176.600 -0.144 0.000 0.997 119 E CA 1.653 57.934 56.400 -0.198 0.000 0.801 119 E CB -0.192 29.392 29.700 -0.192 0.000 0.746 119 E HN 0.743 nan 8.360 nan 0.000 0.450 120 E N 0.820 120.954 120.200 -0.109 0.000 2.085 120 E HA -0.197 4.132 4.350 -0.034 0.000 0.194 120 E C 1.768 178.333 176.600 -0.059 0.000 0.994 120 E CA 1.121 57.475 56.400 -0.077 0.000 0.801 120 E CB -0.144 29.522 29.700 -0.056 0.000 0.743 120 E HN 0.254 nan 8.360 nan 0.000 0.453 121 D N 0.474 120.841 120.400 -0.054 0.000 2.117 121 D HA -0.126 4.493 4.640 -0.034 0.000 0.198 121 D C 2.032 178.319 176.300 -0.022 0.000 0.982 121 D CA 0.653 54.634 54.000 -0.032 0.000 0.828 121 D CB -0.689 40.094 40.800 -0.028 0.000 0.967 121 D HN 0.149 nan 8.370 nan 0.000 0.464 122 C N 0.354 119.639 119.300 -0.025 0.000 2.432 122 C HA -0.085 4.355 4.460 -0.034 0.000 0.277 122 C C 2.760 177.741 174.990 -0.016 0.000 1.249 122 C CA 0.469 59.486 59.018 -0.001 0.000 1.725 122 C CB -1.219 26.539 27.740 0.030 0.000 2.028 122 C HN 0.292 nan 8.230 nan 0.000 0.477 123 L N 1.154 122.347 121.223 -0.051 0.000 2.083 123 L HA -0.105 4.214 4.340 -0.034 0.000 0.209 123 L C 2.945 179.802 176.870 -0.023 0.000 1.083 123 L CA 1.674 56.484 54.840 -0.050 0.000 0.752 123 L CB -0.734 41.271 42.059 -0.089 0.000 0.899 123 L HN 0.442 nan 8.230 nan 0.000 0.433 124 A N 0.045 122.852 122.820 -0.021 0.000 1.930 124 A HA -0.165 4.134 4.320 -0.034 0.000 0.217 124 A C 2.398 179.982 177.584 -0.000 0.000 1.175 124 A CA 1.213 53.244 52.037 -0.010 0.000 0.627 124 A CB -0.395 18.598 19.000 -0.011 0.000 0.815 124 A HN 0.318 nan 8.150 nan 0.000 0.443 125 R N -0.556 119.945 120.500 0.002 0.000 2.096 125 R HA -0.034 4.285 4.340 -0.034 0.000 0.235 125 R C 1.907 178.211 176.300 0.007 0.000 1.127 125 R CA 1.537 57.643 56.100 0.010 0.000 0.968 125 R CB -0.461 29.851 30.300 0.020 0.000 0.861 125 R HN 0.570 nan 8.270 nan 0.000 0.440 126 I N 0.515 121.090 120.570 0.009 0.000 2.202 126 I HA -0.241 3.909 4.170 -0.034 0.000 0.242 126 I C 2.629 178.755 176.117 0.016 0.000 1.091 126 I CA 1.202 62.510 61.300 0.013 0.000 1.368 126 I CB -0.412 37.613 38.000 0.041 0.000 1.058 126 I HN 0.169 nan 8.210 nan 0.000 0.410 127 A N 0.375 123.207 122.820 0.020 0.000 1.908 127 A HA -0.220 4.080 4.320 -0.034 0.000 0.218 127 A C 2.223 179.820 177.584 0.022 0.000 1.181 127 A CA 1.646 53.698 52.037 0.025 0.000 0.627 127 A CB -0.454 18.554 19.000 0.013 0.000 0.818 127 A HN 0.318 nan 8.150 nan 0.000 0.445 128 E N 0.268 120.476 120.200 0.014 0.000 2.110 128 E HA -0.095 4.235 4.350 -0.034 0.000 0.193 128 E C 2.373 178.983 176.600 0.016 0.000 0.988 128 E CA 1.255 57.665 56.400 0.017 0.000 0.804 128 E CB -0.567 29.142 29.700 0.015 0.000 0.745 128 E HN 0.561 nan 8.360 nan 0.000 0.458 129 S N 0.675 116.372 115.700 -0.004 0.000 2.370 129 S HA -0.119 4.331 4.470 -0.034 0.000 0.226 129 S C 2.095 176.688 174.600 -0.010 0.000 1.033 129 S CA 0.906 59.090 58.200 -0.027 0.000 1.011 129 S CB -0.205 62.931 63.200 -0.107 0.000 0.852 129 S HN 0.220 nan 8.310 nan 0.000 0.457 130 I N 1.984 122.544 120.570 -0.016 0.000 2.252 130 I HA -0.184 3.965 4.170 -0.034 0.000 0.245 130 I C 2.123 178.293 176.117 0.089 0.000 1.102 130 I CA 0.826 62.159 61.300 0.056 0.000 1.385 130 I CB -0.432 37.622 38.000 0.090 0.000 1.064 130 I HN 0.214 nan 8.210 nan 0.000 0.414 131 N N 1.099 119.836 118.700 0.062 0.000 2.104 131 N HA -0.168 4.551 4.740 -0.034 0.000 0.190 131 N C 1.917 177.462 175.510 0.058 0.000 1.024 131 N CA 1.527 54.611 53.050 0.057 0.000 0.853 131 N CB -0.364 38.148 38.487 0.043 0.000 1.008 131 N HN 0.354 nan 8.380 nan 0.000 0.424 132 I N 1.095 121.701 120.570 0.059 0.000 2.179 132 I HA -0.247 3.903 4.170 -0.034 0.000 0.242 132 I C 2.322 178.483 176.117 0.073 0.000 1.088 132 I CA 1.157 62.493 61.300 0.061 0.000 1.357 132 I CB -0.280 37.756 38.000 0.061 0.000 1.051 132 I HN 0.069 nan 8.210 nan 0.000 0.409 133 A N 0.683 123.570 122.820 0.110 0.000 1.933 133 A HA -0.123 4.176 4.320 -0.034 0.000 0.218 133 A C 2.277 179.893 177.584 0.054 0.000 1.175 133 A CA 1.304 53.402 52.037 0.102 0.000 0.628 133 A CB -0.786 18.347 19.000 0.223 0.000 0.814 133 A HN 0.399 nan 8.150 nan 0.000 0.444 134 L N -0.318 120.948 121.223 0.070 0.000 2.201 134 L HA -0.131 4.189 4.340 -0.034 0.000 0.212 134 L C 2.297 179.190 176.870 0.039 0.000 1.105 134 L CA 1.381 56.253 54.840 0.053 0.000 0.775 134 L CB -0.466 41.634 42.059 0.069 0.000 0.913 134 L HN 0.482 nan 8.230 nan 0.000 0.440 135 D N 0.695 121.119 120.400 0.039 0.000 2.269 135 D HA -0.157 4.462 4.640 -0.034 0.000 0.208 135 D C 1.721 178.034 176.300 0.022 0.000 0.963 135 D CA 1.045 55.063 54.000 0.030 0.000 0.864 135 D CB 0.297 41.116 40.800 0.031 0.000 0.936 135 D HN 0.250 nan 8.370 nan 0.000 0.505 136 K N -0.130 120.282 120.400 0.020 0.000 2.374 136 K HA 0.071 4.371 4.320 -0.034 0.000 0.196 136 K C 0.666 177.263 176.600 -0.004 0.000 1.023 136 K CA 0.212 56.505 56.287 0.009 0.000 1.103 136 K CB 1.061 33.568 32.500 0.011 0.000 0.848 136 K HN 0.244 nan 8.250 nan 0.000 0.528 137 T N -2.104 112.446 114.554 -0.005 0.000 2.838 137 T HA 0.457 4.786 4.350 -0.034 0.000 0.292 137 T C -0.977 173.721 174.700 -0.003 0.000 1.113 137 T CA -0.930 61.160 62.100 -0.016 0.000 1.008 137 T CB 2.211 71.055 68.868 -0.041 0.000 1.259 137 T HN -0.110 nan 8.240 nan 0.000 0.520 138 Q N -0.725 119.073 119.800 -0.004 0.000 2.359 138 Q HA 0.590 4.909 4.340 -0.034 0.000 0.274 138 Q C 0.557 176.561 176.000 0.006 0.000 1.074 138 Q CA -0.619 55.187 55.803 0.005 0.000 0.810 138 Q CB 1.995 30.736 28.738 0.006 0.000 1.342 138 Q HN 1.437 nan 8.270 nan 0.000 0.427 139 G N 0.404 109.213 108.800 0.015 0.000 2.159 139 G HA2 -0.233 3.706 3.960 -0.034 0.000 0.256 139 G HA3 -0.233 3.706 3.960 -0.034 0.000 0.256 139 G C -0.209 174.703 174.900 0.019 0.000 0.977 139 G CA 0.204 45.315 45.100 0.018 0.000 0.652 139 G HN 0.411 nan 8.290 nan 0.000 0.531 140 V N 1.083 121.006 119.914 0.016 0.000 2.448 140 V HA 0.612 4.711 4.120 -0.034 0.000 0.295 140 V C 0.477 176.598 176.094 0.045 0.000 1.025 140 V CA -0.367 61.942 62.300 0.016 0.000 0.859 140 V CB 1.792 33.602 31.823 -0.022 0.000 0.988 140 V HN 0.233 nan 8.190 nan 0.000 0.431 141 T N 4.355 118.952 114.554 0.072 0.000 2.817 141 T HA 0.487 4.817 4.350 -0.034 0.000 0.293 141 T C 0.420 175.222 174.700 0.171 0.000 0.964 141 T CA -0.048 62.123 62.100 0.117 0.000 1.085 141 T CB 1.182 70.121 68.868 0.118 0.000 0.921 141 T HN 0.918 nan 8.240 nan 0.000 0.502 142 A N 3.932 126.896 122.820 0.240 0.000 2.376 142 A HA 0.472 4.772 4.320 -0.034 0.000 0.298 142 A C 0.113 177.985 177.584 0.480 0.000 1.271 142 A CA -0.488 51.816 52.037 0.446 0.000 0.926 142 A CB -0.119 19.146 19.000 0.442 0.000 1.141 142 A HN 0.691 nan 8.150 nan 0.000 0.539 143 V N 5.691 125.873 119.914 0.446 0.000 2.318 143 V HA 0.180 4.279 4.120 -0.034 0.000 0.271 143 V C 0.111 176.128 176.094 -0.129 0.000 1.030 143 V CA -0.102 62.301 62.300 0.171 0.000 0.844 143 V CB 0.492 32.390 31.823 0.125 0.000 1.015 143 V HN 0.715 nan 8.190 nan 0.000 0.460 144 I N 4.196 124.591 120.570 -0.292 0.000 2.396 144 I HA 0.244 4.393 4.170 -0.034 0.000 0.289 144 I C 0.678 176.596 176.117 -0.332 0.000 1.056 144 I CA 0.249 61.163 61.300 -0.643 0.000 1.365 144 I CB 0.516 38.293 38.000 -0.371 0.000 1.407 144 I HN 0.613 nan 8.210 nan 0.000 0.509 145 E N 7.141 127.150 120.200 -0.319 0.000 2.249 145 E HA 0.112 4.442 4.350 -0.034 0.000 0.280 145 E C -0.319 176.236 176.600 -0.074 0.000 1.016 145 E CA -0.813 55.503 56.400 -0.139 0.000 0.830 145 E CB 0.859 30.545 29.700 -0.023 0.000 1.081 145 E HN 0.648 nan 8.360 nan 0.000 0.395 146 N N 2.450 121.159 118.700 0.015 0.000 2.371 146 N HA 0.025 4.745 4.740 -0.034 0.000 0.243 146 N C -0.496 175.096 175.510 0.136 0.000 1.287 146 N CA -0.058 53.051 53.050 0.098 0.000 0.911 146 N CB 1.021 39.620 38.487 0.186 0.000 1.142 146 N HN 0.465 nan 8.380 nan 0.000 0.451 147 T N -5.454 109.155 114.554 0.091 0.000 2.907 147 T HA 0.684 5.014 4.350 -0.034 0.000 0.290 147 T C 0.787 175.474 174.700 -0.022 0.000 1.066 147 T CA -0.445 61.585 62.100 -0.116 0.000 1.012 147 T CB 1.216 70.015 68.868 -0.116 0.000 1.184 147 T HN 0.602 nan 8.240 nan 0.000 0.522 148 A N -0.224 122.465 122.820 -0.219 0.000 2.119 148 A HA 0.517 4.816 4.320 -0.034 0.000 0.216 148 A C 1.929 179.459 177.584 -0.091 0.000 1.152 148 A CA 0.819 52.812 52.037 -0.074 0.000 0.708 148 A CB -1.411 17.536 19.000 -0.089 0.000 0.805 148 A HN 2.370 nan 8.150 nan 0.000 0.460 149 G N -0.468 108.303 108.800 -0.049 0.000 2.182 149 G HA2 -0.258 3.681 3.960 -0.034 0.000 0.248 149 G HA3 -0.258 3.681 3.960 -0.034 0.000 0.248 149 G C -0.079 174.668 174.900 -0.255 0.000 1.042 149 G CA 0.292 45.279 45.100 -0.190 0.000 0.775 149 G HN 0.730 nan 8.290 nan 0.000 0.501 150 Q N -0.508 119.209 119.800 -0.137 0.000 2.394 150 Q HA 0.491 4.810 4.340 -0.034 0.000 0.248 150 Q C 1.584 177.525 176.000 -0.099 0.000 0.992 150 Q CA 0.086 55.820 55.803 -0.116 0.000 0.888 150 Q CB 0.762 29.457 28.738 -0.071 0.000 1.257 150 Q HN 1.416 nan 8.270 nan 0.000 0.462 151 G N 1.500 110.241 108.800 -0.099 0.000 2.672 151 G HA2 -0.414 3.526 3.960 -0.034 0.000 0.324 151 G HA3 -0.414 3.526 3.960 -0.034 0.000 0.324 151 G C 0.511 175.332 174.900 -0.131 0.000 1.286 151 G CA 0.570 45.611 45.100 -0.099 0.000 1.004 151 G HN 1.017 nan 8.290 nan 0.000 0.548 152 S N 0.530 116.112 115.700 -0.198 0.000 2.574 152 S HA 0.299 4.748 4.470 -0.034 0.000 0.242 152 S C 0.431 174.867 174.600 -0.273 0.000 0.982 152 S CA 0.113 58.066 58.200 -0.411 0.000 0.977 152 S CB -0.040 62.663 63.200 -0.829 0.000 0.814 152 S HN 0.621 nan 8.310 nan 0.000 0.464 153 N N 2.114 120.773 118.700 -0.069 0.000 2.454 153 N HA 0.217 4.937 4.740 -0.034 0.000 0.260 153 N C -0.255 175.398 175.510 0.239 0.000 1.218 153 N CA 0.310 53.395 53.050 0.058 0.000 0.904 153 N CB 0.660 39.191 38.487 0.075 0.000 1.065 153 N HN 0.429 nan 8.380 nan 0.000 0.462 154 L N 0.092 121.432 121.223 0.194 0.000 2.440 154 L HA 0.418 4.737 4.340 -0.034 0.000 0.262 154 L C 1.498 178.504 176.870 0.228 0.000 1.072 154 L CA -0.627 54.331 54.840 0.197 0.000 0.798 154 L CB 0.894 42.926 42.059 -0.045 0.000 1.307 154 L HN 0.734 nan 8.230 nan 0.000 0.475 155 G N 0.279 109.255 108.800 0.293 0.000 2.141 155 G HA2 -0.319 3.621 3.960 -0.034 0.000 0.242 155 G HA3 -0.319 3.621 3.960 -0.034 0.000 0.242 155 G C 0.329 175.309 174.900 0.133 0.000 0.982 155 G CA 0.605 45.819 45.100 0.191 0.000 0.662 155 G HN 0.688 nan 8.290 nan 0.000 0.527 156 F N -0.057 119.974 119.950 0.135 0.000 2.512 156 F HA 0.529 5.041 4.527 -0.025 0.000 0.296 156 F C 0.973 176.691 175.800 -0.136 0.000 1.110 156 F CA -0.059 57.934 58.000 -0.012 0.000 1.446 156 F CB 0.110 39.097 39.000 -0.021 0.000 1.092 156 F HN 0.108 nan 8.300 nan 0.000 0.554 157 K N 0.767 120.684 120.400 -0.804 0.000 2.138 157 K HA 0.268 4.567 4.320 -0.034 0.000 0.263 157 K C 0.281 176.694 176.600 -0.312 0.000 0.965 157 K CA -0.762 55.151 56.287 -0.623 0.000 0.868 157 K CB 1.301 33.198 32.500 -1.006 0.000 1.083 157 K HN 0.110 nan 8.250 nan 0.000 0.443 158 F N 1.406 121.334 119.950 -0.036 0.000 2.202 158 F HA -0.232 4.278 4.527 -0.029 0.000 0.301 158 F C 1.705 177.445 175.800 -0.099 0.000 1.082 158 F CA 0.758 58.716 58.000 -0.069 0.000 1.313 158 F CB 0.058 39.020 39.000 -0.064 0.000 1.024 158 F HN 0.649 nan 8.300 nan 0.000 0.495 159 E N -0.525 119.702 120.200 0.044 0.000 2.160 159 E HA -0.197 4.132 4.350 -0.034 0.000 0.195 159 E C 1.619 178.255 176.600 0.061 0.000 0.991 159 E CA 1.232 57.643 56.400 0.018 0.000 0.810 159 E CB -0.443 29.253 29.700 -0.006 0.000 0.742 159 E HN 0.558 nan 8.360 nan 0.000 0.466 160 H N -0.234 118.787 119.070 -0.082 0.000 2.353 160 H HA -0.063 4.471 4.556 -0.037 0.000 0.300 160 H C 2.017 177.305 175.328 -0.067 0.000 1.090 160 H CA 0.928 56.911 56.048 -0.109 0.000 1.327 160 H CB -0.026 29.624 29.762 -0.185 0.000 1.383 160 H HN 0.100 nan 8.280 nan 0.000 0.508 161 L N 0.393 121.672 121.223 0.092 0.000 2.046 161 L HA -0.171 4.149 4.340 -0.034 0.000 0.208 161 L C 2.945 179.781 176.870 -0.057 0.000 1.077 161 L CA 0.843 55.692 54.840 0.015 0.000 0.747 161 L CB -0.511 41.571 42.059 0.038 0.000 0.896 161 L HN 0.317 nan 8.230 nan 0.000 0.432 162 A N 0.171 122.958 122.820 -0.055 0.000 1.902 162 A HA -0.140 4.159 4.320 -0.034 0.000 0.217 162 A C 2.563 180.104 177.584 -0.072 0.000 1.181 162 A CA 1.686 53.662 52.037 -0.102 0.000 0.623 162 A CB -0.689 18.265 19.000 -0.076 0.000 0.818 162 A HN 0.396 nan 8.150 nan 0.000 0.443 163 A N 0.022 122.827 122.820 -0.026 0.000 1.902 163 A HA -0.102 4.197 4.320 -0.034 0.000 0.217 163 A C 2.110 179.675 177.584 -0.031 0.000 1.181 163 A CA 1.568 53.592 52.037 -0.022 0.000 0.623 163 A CB -0.622 18.375 19.000 -0.006 0.000 0.818 163 A HN 0.516 nan 8.150 nan 0.000 0.443 164 I N -0.393 120.159 120.570 -0.030 0.000 2.142 164 I HA -0.264 3.885 4.170 -0.034 0.000 0.240 164 I C 2.307 178.397 176.117 -0.045 0.000 1.078 164 I CA 1.447 62.733 61.300 -0.023 0.000 1.343 164 I CB -0.390 37.609 38.000 -0.003 0.000 1.046 164 I HN 0.285 nan 8.210 nan 0.000 0.405 165 I N 0.736 121.241 120.570 -0.108 0.000 2.208 165 I HA -0.324 3.825 4.170 -0.034 0.000 0.245 165 I C 2.024 178.078 176.117 -0.106 0.000 1.097 165 I CA 1.372 62.567 61.300 -0.175 0.000 1.363 165 I CB -0.550 37.191 38.000 -0.431 0.000 1.051 165 I HN 0.256 nan 8.210 nan 0.000 0.413 166 D N 0.866 121.218 120.400 -0.081 0.000 2.182 166 D HA -0.141 4.478 4.640 -0.034 0.000 0.201 166 D C 2.100 178.391 176.300 -0.015 0.000 0.986 166 D CA 1.537 55.515 54.000 -0.036 0.000 0.847 166 D CB -0.378 40.405 40.800 -0.028 0.000 0.942 166 D HN 0.435 nan 8.370 nan 0.000 0.467 167 G N -0.222 108.569 108.800 -0.014 0.000 2.880 167 G HA2 0.079 4.019 3.960 -0.034 0.000 0.209 167 G HA3 0.079 4.019 3.960 -0.034 0.000 0.209 167 G C 0.544 175.451 174.900 0.011 0.000 1.157 167 G CA -0.127 44.973 45.100 0.000 0.000 0.779 167 G HN 0.101 nan 8.290 nan 0.000 0.539 168 V N 1.032 120.953 119.914 0.011 0.000 2.461 168 V HA 0.143 4.243 4.120 -0.034 0.000 0.275 168 V C 0.974 177.091 176.094 0.038 0.000 1.047 168 V CA -0.199 62.120 62.300 0.031 0.000 0.955 168 V CB 1.494 33.340 31.823 0.038 0.000 0.988 168 V HN 0.421 nan 8.190 nan 0.000 0.471 169 E N 2.282 122.508 120.200 0.042 0.000 2.028 169 E HA -0.116 4.213 4.350 -0.034 0.000 0.190 169 E C 0.565 177.197 176.600 0.053 0.000 0.984 169 E CA 0.935 57.360 56.400 0.042 0.000 0.800 169 E CB 0.130 29.852 29.700 0.037 0.000 0.758 169 E HN 0.712 nan 8.360 nan 0.000 0.448 170 D N 0.568 121.005 120.400 0.061 0.000 2.494 170 D HA 0.013 4.633 4.640 -0.034 0.000 0.217 170 D C 0.333 176.689 176.300 0.094 0.000 1.153 170 D CA -0.078 53.963 54.000 0.069 0.000 0.954 170 D CB 0.347 41.184 40.800 0.062 0.000 1.034 170 D HN -0.141 nan 8.370 nan 0.000 0.518 171 K N 1.006 121.471 120.400 0.110 0.000 2.442 171 K HA -0.088 4.212 4.320 -0.034 0.000 0.198 171 K C 1.656 178.371 176.600 0.192 0.000 1.042 171 K CA 0.380 56.775 56.287 0.179 0.000 0.958 171 K CB -0.311 32.320 32.500 0.218 0.000 0.766 171 K HN 0.388 nan 8.250 nan 0.000 0.474 172 S N 0.506 116.277 115.700 0.119 0.000 2.515 172 S HA -0.007 4.443 4.470 -0.034 0.000 0.231 172 S C 1.418 176.082 174.600 0.107 0.000 0.987 172 S CA 0.227 58.483 58.200 0.093 0.000 0.936 172 S CB 0.045 63.280 63.200 0.059 0.000 0.766 172 S HN 0.238 nan 8.310 nan 0.000 0.528 173 R N 0.197 120.770 120.500 0.121 0.000 2.690 173 R HA 0.485 4.804 4.340 -0.034 0.000 0.419 173 R C -1.105 175.288 176.300 0.155 0.000 1.090 173 R CA -0.061 56.111 56.100 0.121 0.000 1.064 173 R CB 1.395 31.751 30.300 0.093 0.000 1.391 173 R HN 0.308 nan 8.270 nan 0.000 0.586 174 V N -0.616 119.410 119.914 0.187 0.000 2.823 174 V HA 0.916 5.015 4.120 -0.034 0.000 0.312 174 V C -0.501 175.735 176.094 0.237 0.000 1.072 174 V CA -0.383 62.031 62.300 0.190 0.000 0.937 174 V CB 1.996 33.893 31.823 0.123 0.000 1.013 174 V HN 0.393 nan 8.190 nan 0.000 0.430 175 G N 3.246 112.159 108.800 0.188 0.000 2.634 175 G HA2 0.700 4.640 3.960 -0.034 0.000 0.309 175 G HA3 0.700 4.640 3.960 -0.034 0.000 0.309 175 G C -1.261 173.701 174.900 0.103 0.000 1.299 175 G CA 0.135 45.364 45.100 0.214 0.000 0.798 175 G HN 1.654 nan 8.290 nan 0.000 0.490 176 V N -3.372 116.613 119.914 0.118 0.000 3.078 176 V HA 0.822 4.921 4.120 -0.034 0.000 0.311 176 V C -0.750 175.360 176.094 0.027 0.000 1.138 176 V CA -1.125 61.206 62.300 0.051 0.000 1.007 176 V CB 1.228 33.114 31.823 0.106 0.000 1.045 176 V HN 1.400 nan 8.190 nan 0.000 0.432 177 C N 5.020 124.288 119.300 -0.054 0.000 2.369 177 C HA 0.778 5.217 4.460 -0.034 0.000 0.322 177 C C -0.642 174.264 174.990 -0.139 0.000 1.258 177 C CA -0.424 58.520 59.018 -0.122 0.000 1.487 177 C CB 0.285 27.873 27.740 -0.252 0.000 2.165 177 C HN 0.821 nan 8.230 nan 0.000 0.483 178 I N 5.507 126.008 120.570 -0.115 0.000 2.321 178 I HA 0.324 4.473 4.170 -0.034 0.000 0.291 178 I C 0.106 176.199 176.117 -0.040 0.000 0.998 178 I CA 0.247 61.509 61.300 -0.064 0.000 1.227 178 I CB 1.207 39.160 38.000 -0.079 0.000 1.368 178 I HN 0.686 nan 8.210 nan 0.000 0.466 179 D N 4.876 125.250 120.400 -0.044 0.000 2.274 179 D HA 0.131 4.750 4.640 -0.034 0.000 0.239 179 D C 1.224 177.535 176.300 0.018 0.000 1.104 179 D CA -0.171 53.784 54.000 -0.077 0.000 0.840 179 D CB 1.708 42.282 40.800 -0.376 0.000 1.100 179 D HN 0.675 nan 8.370 nan 0.000 0.477 180 T N 0.528 115.132 114.554 0.083 0.000 2.788 180 T HA -0.192 4.138 4.350 -0.034 0.000 0.268 180 T C 2.207 177.016 174.700 0.182 0.000 1.044 180 T CA 0.965 63.153 62.100 0.146 0.000 1.139 180 T CB -0.673 68.293 68.868 0.164 0.000 0.867 180 T HN 0.549 nan 8.240 nan 0.000 0.454 181 C N 1.636 121.007 119.300 0.118 0.000 2.432 181 C HA -0.093 4.346 4.460 -0.034 0.000 0.277 181 C C 2.653 177.868 174.990 0.375 0.000 1.249 181 C CA 1.045 60.195 59.018 0.219 0.000 1.725 181 C CB -1.571 26.218 27.740 0.082 0.000 2.028 181 C HN 0.716 nan 8.230 nan 0.000 0.477 182 H N 0.167 119.345 119.070 0.181 0.000 2.353 182 H HA -0.063 4.474 4.556 -0.033 0.000 0.300 182 H C 2.532 177.972 175.328 0.187 0.000 1.090 182 H CA 1.226 57.377 56.048 0.172 0.000 1.327 182 H CB -0.107 29.732 29.762 0.128 0.000 1.383 182 H HN 0.608 nan 8.280 nan 0.000 0.508 183 A N 1.266 124.288 122.820 0.337 0.000 1.877 183 A HA -0.208 4.091 4.320 -0.034 0.000 0.216 183 A C 2.159 179.961 177.584 0.363 0.000 1.186 183 A CA 1.456 53.685 52.037 0.320 0.000 0.620 183 A CB -0.916 18.211 19.000 0.213 0.000 0.822 183 A HN 0.432 nan 8.150 nan 0.000 0.443 184 F N 1.017 121.092 119.950 0.209 0.000 2.102 184 F HA -0.074 4.438 4.527 -0.026 0.000 0.298 184 F C 2.516 178.408 175.800 0.154 0.000 1.105 184 F CA 1.277 59.418 58.000 0.235 0.000 1.239 184 F CB -0.473 38.655 39.000 0.214 0.000 0.991 184 F HN 0.238 nan 8.300 nan 0.000 0.474 185 A N 0.173 123.100 122.820 0.179 0.000 1.972 185 A HA -0.032 4.268 4.320 -0.034 0.000 0.219 185 A C 2.254 179.732 177.584 -0.177 0.000 1.169 185 A CA 1.561 53.587 52.037 -0.018 0.000 0.635 185 A CB -1.454 17.618 19.000 0.120 0.000 0.810 185 A HN 0.485 nan 8.150 nan 0.000 0.446 186 A N -2.118 120.644 122.820 -0.096 0.000 2.208 186 A HA 0.409 4.708 4.320 -0.034 0.000 0.209 186 A C 1.700 179.041 177.584 -0.406 0.000 1.161 186 A CA 1.295 53.230 52.037 -0.170 0.000 0.782 186 A CB -0.648 18.379 19.000 0.045 0.000 0.816 186 A HN 1.841 nan 8.150 nan 0.000 0.477 187 G N -2.614 105.865 108.800 -0.535 0.000 2.154 187 G HA2 -0.209 3.731 3.960 -0.034 0.000 0.186 187 G HA3 -0.209 3.731 3.960 -0.034 0.000 0.186 187 G C -0.202 174.449 174.900 -0.416 0.000 1.000 187 G CA -0.123 44.479 45.100 -0.830 0.000 0.664 187 G HN 0.385 nan 8.290 nan 0.000 0.513 188 Y N 1.592 121.885 120.300 -0.012 0.000 2.454 188 Y HA 0.493 5.027 4.550 -0.028 0.000 0.345 188 Y C 0.565 176.640 175.900 0.293 0.000 0.970 188 Y CA -0.906 57.242 58.100 0.081 0.000 1.204 188 Y CB 0.982 39.391 38.460 -0.086 0.000 1.122 188 Y HN 0.079 nan 8.280 nan 0.000 0.514 189 D N 3.084 123.726 120.400 0.403 0.000 2.341 189 D HA 0.235 4.855 4.640 -0.034 0.000 0.245 189 D C 0.067 176.445 176.300 0.130 0.000 1.106 189 D CA 0.260 54.376 54.000 0.193 0.000 0.905 189 D CB 1.167 41.834 40.800 -0.221 0.000 1.202 189 D HN 0.618 nan 8.370 nan 0.000 0.426 190 L N 2.555 123.845 121.223 0.112 0.000 3.410 190 L HA 0.257 4.576 4.340 -0.034 0.000 0.309 190 L C 1.779 178.559 176.870 -0.149 0.000 1.254 190 L CA -0.171 54.637 54.840 -0.054 0.000 1.048 190 L CB 0.522 42.546 42.059 -0.058 0.000 1.442 190 L HN 0.161 nan 8.230 nan 0.000 0.615 191 R N 0.239 120.668 120.500 -0.117 0.000 2.275 191 R HA 0.053 4.373 4.340 -0.034 0.000 0.199 191 R C 0.584 176.800 176.300 -0.139 0.000 0.989 191 R CA 0.960 56.975 56.100 -0.141 0.000 1.016 191 R CB 0.220 30.459 30.300 -0.102 0.000 0.918 191 R HN 0.328 nan 8.270 nan 0.000 0.473 192 T N -4.528 109.938 114.554 -0.147 0.000 2.896 192 T HA 0.317 4.646 4.350 -0.034 0.000 0.297 192 T C -2.466 172.114 174.700 -0.199 0.000 1.108 192 T CA -2.181 59.841 62.100 -0.129 0.000 1.004 192 T CB 2.532 71.345 68.868 -0.093 0.000 1.159 192 T HN -0.342 nan 8.240 nan 0.000 0.499 193 P HA -0.067 nan 4.420 nan 0.000 0.216 193 P C 1.689 178.807 177.300 -0.304 0.000 1.153 193 P CA 1.781 64.709 63.100 -0.287 0.000 0.858 193 P CB -0.223 31.496 31.700 0.032 0.000 0.789 194 A N -0.229 122.515 122.820 -0.127 0.000 1.902 194 A HA -0.241 4.058 4.320 -0.034 0.000 0.217 194 A C 2.118 179.635 177.584 -0.111 0.000 1.181 194 A CA 1.762 53.755 52.037 -0.074 0.000 0.623 194 A CB -1.183 17.801 19.000 -0.027 0.000 0.818 194 A HN 0.197 nan 8.150 nan 0.000 0.443 195 E N -0.969 119.144 120.200 -0.145 0.000 2.106 195 E HA -0.138 4.191 4.350 -0.034 0.000 0.192 195 E C 2.020 178.514 176.600 -0.176 0.000 0.984 195 E CA 1.049 57.376 56.400 -0.121 0.000 0.806 195 E CB -0.350 29.280 29.700 -0.116 0.000 0.750 195 E HN 0.679 nan 8.360 nan 0.000 0.458 196 C N 0.917 119.986 119.300 -0.385 0.000 2.413 196 C HA -0.128 4.311 4.460 -0.034 0.000 0.276 196 C C 2.638 177.380 174.990 -0.413 0.000 1.236 196 C CA 1.034 59.695 59.018 -0.595 0.000 1.735 196 C CB -0.641 26.208 27.740 -1.485 0.000 2.031 196 C HN 0.470 nan 8.230 nan 0.000 0.474 197 E N 1.542 121.508 120.200 -0.389 0.000 2.110 197 E HA -0.202 4.127 4.350 -0.034 0.000 0.193 197 E C 2.117 178.824 176.600 0.178 0.000 0.988 197 E CA 1.568 58.044 56.400 0.126 0.000 0.804 197 E CB -0.445 29.390 29.700 0.225 0.000 0.745 197 E HN 0.602 nan 8.360 nan 0.000 0.458 198 K N -0.726 119.723 120.400 0.081 0.000 2.032 198 K HA -0.136 4.164 4.320 -0.034 0.000 0.209 198 K C 2.025 178.716 176.600 0.151 0.000 1.048 198 K CA 1.868 58.222 56.287 0.112 0.000 0.927 198 K CB -0.359 32.184 32.500 0.071 0.000 0.712 198 K HN 0.130 nan 8.250 nan 0.000 0.441 199 T N 0.393 115.006 114.554 0.099 0.000 2.746 199 T HA -0.098 4.231 4.350 -0.034 0.000 0.267 199 T C 1.390 176.084 174.700 -0.009 0.000 1.039 199 T CA 1.407 63.545 62.100 0.064 0.000 1.142 199 T CB -0.235 68.575 68.868 -0.096 0.000 0.866 199 T HN 0.175 nan 8.240 nan 0.000 0.444 200 F N 1.101 121.208 119.950 0.262 0.000 2.456 200 F HA 0.271 4.779 4.527 -0.032 0.000 0.298 200 F C 2.402 178.441 175.800 0.398 0.000 1.104 200 F CA 0.204 58.424 58.000 0.367 0.000 1.435 200 F CB -0.506 38.873 39.000 0.632 0.000 1.078 200 F HN 0.109 nan 8.300 nan 0.000 0.546 201 A N -0.354 122.719 122.820 0.423 0.000 1.930 201 A HA -0.201 4.099 4.320 -0.034 0.000 0.217 201 A C 2.101 179.827 177.584 0.236 0.000 1.175 201 A CA 1.852 54.077 52.037 0.312 0.000 0.627 201 A CB -0.742 18.399 19.000 0.235 0.000 0.815 201 A HN 0.306 nan 8.150 nan 0.000 0.443 202 D N -0.777 119.767 120.400 0.240 0.000 2.084 202 D HA -0.194 4.426 4.640 -0.034 0.000 0.194 202 D C 1.711 178.123 176.300 0.187 0.000 0.990 202 D CA 1.480 55.631 54.000 0.252 0.000 0.826 202 D CB -0.406 40.609 40.800 0.358 0.000 0.971 202 D HN 0.351 nan 8.370 nan 0.000 0.453 203 F N 1.341 121.206 119.950 -0.142 0.000 2.120 203 F HA -0.184 4.321 4.527 -0.036 0.000 0.300 203 F C 2.182 177.803 175.800 -0.298 0.000 1.095 203 F CA 2.131 59.748 58.000 -0.637 0.000 1.249 203 F CB -0.538 37.849 39.000 -1.022 0.000 0.995 203 F HN 0.025 nan 8.300 nan 0.000 0.480 204 A N 0.476 123.264 122.820 -0.053 0.000 1.933 204 A HA -0.165 4.135 4.320 -0.034 0.000 0.218 204 A C 2.326 179.864 177.584 -0.076 0.000 1.175 204 A CA 1.608 53.633 52.037 -0.020 0.000 0.628 204 A CB -0.655 18.529 19.000 0.306 0.000 0.814 204 A HN 0.480 nan 8.150 nan 0.000 0.444 205 R N -0.827 119.661 120.500 -0.019 0.000 2.148 205 R HA -0.060 4.260 4.340 -0.034 0.000 0.223 205 R C 2.279 178.550 176.300 -0.049 0.000 1.088 205 R CA 1.718 57.815 56.100 -0.005 0.000 0.985 205 R CB -0.300 30.027 30.300 0.044 0.000 0.880 205 R HN 0.775 nan 8.270 nan 0.000 0.451 206 T N -3.014 111.476 114.554 -0.106 0.000 3.004 206 T HA 0.102 4.432 4.350 -0.034 0.000 0.243 206 T C 1.873 176.453 174.700 -0.199 0.000 1.020 206 T CA 0.355 62.399 62.100 -0.095 0.000 1.145 206 T CB -0.065 68.808 68.868 0.009 0.000 0.876 206 T HN -0.070 nan 8.240 nan 0.000 0.449 207 V N 0.766 120.411 119.914 -0.448 0.000 2.721 207 V HA 0.580 4.680 4.120 -0.034 0.000 0.236 207 V C 1.365 177.233 176.094 -0.377 0.000 1.116 207 V CA 0.699 62.698 62.300 -0.502 0.000 1.148 207 V CB -0.463 30.848 31.823 -0.853 0.000 0.886 207 V HN 1.033 nan 8.190 nan 0.000 0.490 208 G N -0.619 107.792 108.800 -0.649 0.000 2.907 208 G HA2 -0.152 3.787 3.960 -0.034 0.000 0.686 208 G HA3 -0.152 3.787 3.960 -0.034 0.000 0.686 208 G C -0.281 174.474 174.900 -0.242 0.000 1.115 208 G CA -0.279 44.642 45.100 -0.300 0.000 0.760 208 G HN 0.071 nan 8.290 nan 0.000 0.620 209 F N 1.143 121.077 119.950 -0.027 0.000 2.408 209 F HA -0.035 4.471 4.527 -0.034 0.000 0.300 209 F C 2.798 178.604 175.800 0.010 0.000 1.090 209 F CA 1.786 59.855 58.000 0.115 0.000 1.427 209 F CB 0.142 39.156 39.000 0.023 0.000 1.070 209 F HN 0.713 nan 8.300 nan 0.000 0.549 210 K N -0.597 119.827 120.400 0.040 0.000 2.280 210 K HA -0.203 4.097 4.320 -0.034 0.000 0.202 210 K C 1.053 177.531 176.600 -0.203 0.000 1.047 210 K CA 1.645 57.855 56.287 -0.129 0.000 0.942 210 K CB -0.726 31.607 32.500 -0.279 0.000 0.739 210 K HN 0.322 nan 8.250 nan 0.000 0.457 211 Y N 0.805 121.123 120.300 0.030 0.000 2.466 211 Y HA 0.167 4.697 4.550 -0.034 0.000 0.272 211 Y C 0.488 176.441 175.900 0.088 0.000 1.169 211 Y CA -0.975 57.147 58.100 0.037 0.000 1.285 211 Y CB 0.523 38.975 38.460 -0.012 0.000 1.078 211 Y HN 0.008 nan 8.280 nan 0.000 0.523 212 L N 1.553 122.921 121.223 0.242 0.000 2.361 212 L HA 0.207 4.526 4.340 -0.034 0.000 0.278 212 L C 0.610 177.569 176.870 0.148 0.000 1.113 212 L CA 0.376 55.338 54.840 0.203 0.000 0.849 212 L CB 0.515 42.679 42.059 0.174 0.000 1.155 212 L HN 0.042 nan 8.230 nan 0.000 0.452 213 R N 3.800 124.375 120.500 0.125 0.000 2.509 213 R HA 0.510 4.829 4.340 -0.034 0.000 0.297 213 R C 0.117 176.475 176.300 0.097 0.000 0.951 213 R CA 0.296 56.462 56.100 0.110 0.000 1.103 213 R CB 0.851 31.218 30.300 0.112 0.000 1.283 213 R HN 0.764 nan 8.270 nan 0.000 0.534 214 G N 0.147 108.997 108.800 0.083 0.000 2.547 214 G HA2 0.510 4.450 3.960 -0.034 0.000 0.291 214 G HA3 0.510 4.450 3.960 -0.034 0.000 0.291 214 G C -1.286 173.647 174.900 0.056 0.000 1.471 214 G CA -0.617 44.530 45.100 0.078 0.000 0.798 214 G HN -0.171 nan 8.290 nan 0.000 0.504 215 M N 0.618 120.273 119.600 0.093 0.000 2.591 215 M HA 0.470 4.929 4.480 -0.034 0.000 0.306 215 M C -0.944 175.471 176.300 0.192 0.000 1.190 215 M CA -0.642 54.705 55.300 0.078 0.000 0.889 215 M CB 1.905 34.562 32.600 0.095 0.000 1.728 215 M HN 0.669 nan 8.290 nan 0.000 0.458 216 H N 2.094 121.185 119.070 0.035 0.000 2.511 216 H HA 0.546 5.081 4.556 -0.035 0.000 0.328 216 H C -0.862 174.478 175.328 0.020 0.000 1.044 216 H CA -0.668 55.386 56.048 0.010 0.000 1.212 216 H CB 1.717 31.464 29.762 -0.025 0.000 1.428 216 H HN 0.417 nan 8.280 nan 0.000 0.483 217 L N 4.578 125.892 121.223 0.152 0.000 2.272 217 L HA 0.309 4.629 4.340 -0.034 0.000 0.284 217 L C -0.358 176.528 176.870 0.027 0.000 1.045 217 L CA -0.498 54.458 54.840 0.192 0.000 0.842 217 L CB 0.017 42.175 42.059 0.165 0.000 1.224 217 L HN 0.612 nan 8.230 nan 0.000 0.430 218 N N 1.723 120.477 118.700 0.090 0.000 2.295 218 N HA 0.273 4.993 4.740 -0.034 0.000 0.293 218 N C -0.897 174.700 175.510 0.145 0.000 1.040 218 N CA -0.639 52.391 53.050 -0.033 0.000 0.840 218 N CB 2.670 40.986 38.487 -0.285 0.000 1.468 218 N HN 0.411 nan 8.380 nan 0.000 0.478 219 D N 0.721 121.156 120.400 0.058 0.000 2.414 219 D HA 0.533 5.152 4.640 -0.034 0.000 0.251 219 D C -0.692 175.713 176.300 0.175 0.000 1.252 219 D CA -0.193 53.905 54.000 0.164 0.000 0.999 219 D CB 1.147 41.980 40.800 0.055 0.000 1.093 219 D HN 0.539 nan 8.370 nan 0.000 0.515 220 A N 0.901 123.815 122.820 0.156 0.000 2.359 220 A HA 0.323 4.623 4.320 -0.034 0.000 0.303 220 A C 0.605 178.340 177.584 0.252 0.000 1.066 220 A CA -0.592 51.581 52.037 0.227 0.000 0.730 220 A CB 1.311 20.467 19.000 0.261 0.000 1.211 220 A HN 0.528 nan 8.150 nan 0.000 0.439 221 K N 0.891 121.437 120.400 0.244 0.000 2.243 221 K HA 0.004 4.303 4.320 -0.034 0.000 0.201 221 K C 1.150 177.861 176.600 0.185 0.000 1.051 221 K CA 1.215 57.610 56.287 0.180 0.000 0.970 221 K CB 0.047 32.574 32.500 0.045 0.000 0.755 221 K HN 0.841 nan 8.250 nan 0.000 0.465 222 S N 0.757 116.586 115.700 0.216 0.000 2.624 222 S HA 0.130 4.579 4.470 -0.034 0.000 0.263 222 S C 0.385 175.165 174.600 0.300 0.000 1.287 222 S CA -0.820 57.499 58.200 0.199 0.000 0.990 222 S CB 1.051 64.346 63.200 0.159 0.000 0.950 222 S HN 0.220 nan 8.310 nan 0.000 0.561 223 T N -1.618 113.054 114.554 0.198 0.000 2.936 223 T HA 0.500 4.830 4.350 -0.034 0.000 0.282 223 T C -0.225 174.460 174.700 -0.025 0.000 1.003 223 T CA -0.943 61.285 62.100 0.214 0.000 1.005 223 T CB 0.294 69.236 68.868 0.124 0.000 1.097 223 T HN 0.588 nan 8.240 nan 0.000 0.532 224 F N 1.478 121.185 119.950 -0.405 0.000 2.590 224 F HA 0.346 4.856 4.527 -0.028 0.000 0.389 224 F C 1.538 177.045 175.800 -0.489 0.000 1.049 224 F CA 1.153 58.590 58.000 -0.938 0.000 1.199 224 F CB -0.515 38.099 39.000 -0.644 0.000 1.058 224 F HN 1.115 nan 8.300 nan 0.000 0.556 225 G N 3.208 111.398 108.800 -1.016 0.000 2.168 225 G HA2 -0.408 3.531 3.960 -0.034 0.000 0.263 225 G HA3 -0.408 3.531 3.960 -0.034 0.000 0.263 225 G C 1.106 175.745 174.900 -0.434 0.000 0.977 225 G CA 0.764 45.382 45.100 -0.804 0.000 0.659 225 G HN 1.129 nan 8.290 nan 0.000 0.533 226 S N -0.119 115.401 115.700 -0.300 0.000 2.447 226 S HA 0.018 4.467 4.470 -0.034 0.000 0.233 226 S C 1.439 175.936 174.600 -0.170 0.000 1.006 226 S CA 1.212 59.306 58.200 -0.176 0.000 0.957 226 S CB -0.249 62.903 63.200 -0.080 0.000 0.773 226 S HN 1.072 nan 8.310 nan 0.000 0.507 227 R N -0.399 119.983 120.500 -0.196 0.000 3.525 227 R HA -0.104 4.215 4.340 -0.034 0.000 0.276 227 R C -1.218 175.009 176.300 -0.122 0.000 1.116 227 R CA 0.564 56.544 56.100 -0.200 0.000 0.745 227 R CB -2.458 27.664 30.300 -0.296 0.000 1.185 227 R HN 0.390 nan 8.270 nan 0.000 0.454 228 V N 0.434 120.314 119.914 -0.056 0.000 2.604 228 V HA 0.217 4.317 4.120 -0.034 0.000 0.305 228 V C -0.062 176.066 176.094 0.056 0.000 1.043 228 V CA -0.740 61.555 62.300 -0.009 0.000 0.888 228 V CB 2.155 33.980 31.823 0.003 0.000 0.995 228 V HN 0.051 nan 8.190 nan 0.000 0.429 229 D N 4.417 124.856 120.400 0.066 0.000 2.467 229 D HA 0.389 5.009 4.640 -0.034 0.000 0.220 229 D C -0.200 176.211 176.300 0.185 0.000 1.103 229 D CA -0.298 53.800 54.000 0.162 0.000 0.886 229 D CB 0.280 41.144 40.800 0.107 0.000 1.025 229 D HN 0.443 nan 8.370 nan 0.000 0.514 230 R N 3.221 123.871 120.500 0.251 0.000 2.507 230 R HA 0.271 4.591 4.340 -0.034 0.000 0.298 230 R C -0.237 176.254 176.300 0.318 0.000 1.087 230 R CA -0.656 55.556 56.100 0.187 0.000 0.917 230 R CB 1.367 31.731 30.300 0.106 0.000 1.173 230 R HN 0.512 nan 8.270 nan 0.000 0.472 231 H N 0.812 119.967 119.070 0.142 0.000 2.603 231 H HA 0.246 4.780 4.556 -0.036 0.000 0.370 231 H C -0.112 175.299 175.328 0.138 0.000 1.225 231 H CA -0.396 55.749 56.048 0.161 0.000 1.410 231 H CB 1.119 30.974 29.762 0.155 0.000 1.495 231 H HN 0.348 nan 8.280 nan 0.000 0.602 232 H N -0.591 118.601 119.070 0.204 0.000 2.980 232 H HA 0.213 4.748 4.556 -0.035 0.000 0.367 232 H C -0.733 174.628 175.328 0.056 0.000 1.206 232 H CA -0.884 55.229 56.048 0.108 0.000 1.126 232 H CB 1.740 31.544 29.762 0.070 0.000 1.838 232 H HN 0.571 nan 8.280 nan 0.000 0.552 233 S N 1.813 117.719 115.700 0.343 0.000 2.563 233 S HA 0.129 4.579 4.470 -0.034 0.000 0.284 233 S C 0.427 174.911 174.600 -0.193 0.000 1.331 233 S CA -0.513 57.702 58.200 0.026 0.000 1.047 233 S CB 0.040 63.240 63.200 0.001 0.000 0.859 233 S HN 0.321 nan 8.310 nan 0.000 0.514 234 L N 2.381 123.440 121.223 -0.275 0.000 2.578 234 L HA 0.174 4.494 4.340 -0.034 0.000 0.279 234 L C 1.670 178.325 176.870 -0.358 0.000 1.227 234 L CA 0.532 55.102 54.840 -0.449 0.000 0.900 234 L CB -0.782 40.917 42.059 -0.599 0.000 1.144 234 L HN 1.079 nan 8.230 nan 0.000 0.496 235 G N 2.096 110.773 108.800 -0.206 0.000 2.267 235 G HA2 -0.289 3.650 3.960 -0.034 0.000 0.257 235 G HA3 -0.289 3.650 3.960 -0.034 0.000 0.257 235 G C 0.802 175.603 174.900 -0.164 0.000 0.998 235 G CA 0.438 45.465 45.100 -0.120 0.000 0.620 235 G HN 0.729 nan 8.290 nan 0.000 0.529 236 E N 0.495 120.509 120.200 -0.311 0.000 2.447 236 E HA 0.321 4.651 4.350 -0.034 0.000 0.195 236 E C 1.756 178.122 176.600 -0.391 0.000 1.028 236 E CA 0.301 56.432 56.400 -0.448 0.000 0.876 236 E CB 0.435 29.631 29.700 -0.840 0.000 0.885 236 E HN 0.558 nan 8.360 nan 0.000 0.500 237 G N 0.301 108.973 108.800 -0.213 0.000 2.702 237 G HA2 0.046 3.986 3.960 -0.034 0.000 0.254 237 G HA3 0.046 3.986 3.960 -0.034 0.000 0.254 237 G C 0.477 175.376 174.900 -0.002 0.000 1.380 237 G CA -0.403 44.718 45.100 0.035 0.000 1.042 237 G HN -0.043 nan 8.290 nan 0.000 0.557 238 N N -0.707 117.996 118.700 0.005 0.000 2.463 238 N HA 0.044 4.763 4.740 -0.034 0.000 0.181 238 N C 2.062 177.386 175.510 -0.310 0.000 1.078 238 N CA 0.230 53.261 53.050 -0.031 0.000 0.902 238 N CB 0.387 38.999 38.487 0.208 0.000 0.970 238 N HN 0.395 nan 8.380 nan 0.000 0.451 239 I N 0.122 120.418 120.570 -0.457 0.000 2.339 239 I HA 0.035 4.184 4.170 -0.034 0.000 0.245 239 I C 1.206 177.193 176.117 -0.217 0.000 1.096 239 I CA 0.553 61.552 61.300 -0.502 0.000 1.408 239 I CB -0.357 37.386 38.000 -0.428 0.000 1.092 239 I HN 0.078 nan 8.210 nan 0.000 0.423 240 G N 0.923 109.674 108.800 -0.081 0.000 2.756 240 G HA2 -0.227 3.713 3.960 -0.034 0.000 0.678 240 G HA3 -0.227 3.713 3.960 -0.034 0.000 0.678 240 G C 0.519 175.469 174.900 0.083 0.000 1.349 240 G CA 0.068 45.121 45.100 -0.078 0.000 0.847 240 G HN 0.561 nan 8.290 nan 0.000 0.548 241 H N -0.701 118.454 119.070 0.143 0.000 2.495 241 H HA 0.027 4.563 4.556 -0.033 0.000 0.287 241 H C 1.592 177.148 175.328 0.380 0.000 1.033 241 H CA 1.339 57.564 56.048 0.296 0.000 1.307 241 H CB 0.149 29.982 29.762 0.119 0.000 1.401 241 H HN 0.441 nan 8.280 nan 0.000 0.555 242 D N 1.927 122.395 120.400 0.112 0.000 2.144 242 D HA -0.069 4.550 4.640 -0.034 0.000 0.199 242 D C 2.418 178.796 176.300 0.129 0.000 0.984 242 D CA 1.468 55.575 54.000 0.178 0.000 0.834 242 D CB -0.294 40.519 40.800 0.023 0.000 0.955 242 D HN 0.535 nan 8.370 nan 0.000 0.465 243 A N 0.099 122.865 122.820 -0.089 0.000 1.940 243 A HA -0.179 4.121 4.320 -0.034 0.000 0.219 243 A C 2.048 179.503 177.584 -0.214 0.000 1.176 243 A CA 1.133 53.007 52.037 -0.271 0.000 0.631 243 A CB -0.981 17.640 19.000 -0.631 0.000 0.814 243 A HN 0.215 nan 8.150 nan 0.000 0.446 244 F N -0.797 119.296 119.950 0.238 0.000 2.206 244 F HA -0.010 4.496 4.527 -0.035 0.000 0.298 244 F C 2.425 178.330 175.800 0.175 0.000 1.090 244 F CA 1.323 59.467 58.000 0.241 0.000 1.323 244 F CB -0.285 38.947 39.000 0.386 0.000 1.028 244 F HN 0.129 nan 8.300 nan 0.000 0.492 245 R N -0.270 120.441 120.500 0.352 0.000 2.091 245 R HA -0.253 4.067 4.340 -0.034 0.000 0.238 245 R C 2.198 178.559 176.300 0.102 0.000 1.136 245 R CA 2.072 58.239 56.100 0.111 0.000 0.959 245 R CB -0.781 29.616 30.300 0.161 0.000 0.856 245 R HN 0.454 nan 8.270 nan 0.000 0.437 246 W N 1.046 122.336 121.300 -0.017 0.000 2.335 246 W HA -0.162 4.479 4.660 -0.032 0.000 0.311 246 W C 1.703 178.171 176.519 -0.084 0.000 1.213 246 W CA 1.659 58.981 57.345 -0.038 0.000 1.274 246 W CB -0.241 29.202 29.460 -0.028 0.000 1.148 246 W HN 0.052 nan 8.180 nan 0.000 0.498 247 I N 0.186 120.772 120.570 0.026 0.000 2.179 247 I HA -0.371 3.778 4.170 -0.034 0.000 0.242 247 I C 2.327 178.279 176.117 -0.274 0.000 1.088 247 I CA 1.185 62.260 61.300 -0.375 0.000 1.357 247 I CB -0.607 37.110 38.000 -0.471 0.000 1.051 247 I HN -0.011 nan 8.210 nan 0.000 0.409 248 M N -0.276 119.238 119.600 -0.143 0.000 2.358 248 M HA -0.186 4.273 4.480 -0.034 0.000 0.264 248 M C 1.876 178.084 176.300 -0.153 0.000 1.064 248 M CA 1.595 56.820 55.300 -0.124 0.000 1.093 248 M CB -1.010 31.516 32.600 -0.124 0.000 1.401 248 M HN 0.348 nan 8.290 nan 0.000 0.440 249 Q N -0.680 119.000 119.800 -0.201 0.000 2.319 249 Q HA 0.038 4.357 4.340 -0.034 0.000 0.202 249 Q C -0.015 175.815 176.000 -0.282 0.000 0.896 249 Q CA -0.068 55.606 55.803 -0.215 0.000 0.942 249 Q CB 0.619 29.241 28.738 -0.194 0.000 1.083 249 Q HN 0.295 nan 8.270 nan 0.000 0.510 250 D N 1.011 121.217 120.400 -0.324 0.000 2.303 250 D HA -0.011 4.608 4.640 -0.034 0.000 0.236 250 D C -0.007 176.157 176.300 -0.226 0.000 1.068 250 D CA -0.211 53.570 54.000 -0.365 0.000 0.830 250 D CB 1.360 41.812 40.800 -0.580 0.000 1.109 250 D HN 0.091 nan 8.370 nan 0.000 0.496 251 D N 3.088 123.326 120.400 -0.270 0.000 2.378 251 D HA -0.106 4.514 4.640 -0.034 0.000 0.227 251 D C 1.197 177.305 176.300 -0.320 0.000 1.012 251 D CA 0.360 54.218 54.000 -0.237 0.000 0.905 251 D CB -0.104 40.573 40.800 -0.205 0.000 0.895 251 D HN 0.337 nan 8.370 nan 0.000 0.532 252 R N -0.722 119.457 120.500 -0.535 0.000 2.280 252 R HA 0.066 4.385 4.340 -0.034 0.000 0.207 252 R C 0.670 176.541 176.300 -0.716 0.000 1.043 252 R CA 0.564 56.199 56.100 -0.775 0.000 1.006 252 R CB -0.250 29.205 30.300 -1.408 0.000 0.885 252 R HN 0.252 nan 8.270 nan 0.000 0.467 253 F N 0.368 120.199 119.950 -0.197 0.000 2.639 253 F HA 0.169 4.675 4.527 -0.035 0.000 0.300 253 F C 0.035 175.768 175.800 -0.112 0.000 1.109 253 F CA -0.684 57.246 58.000 -0.116 0.000 1.335 253 F CB 0.205 39.116 39.000 -0.148 0.000 1.014 253 F HN -0.204 nan 8.300 nan 0.000 0.537 254 D N -0.191 120.174 120.400 -0.058 0.000 2.313 254 D HA 0.411 5.031 4.640 -0.034 0.000 0.247 254 D C 1.264 177.503 176.300 -0.101 0.000 1.094 254 D CA 0.805 54.739 54.000 -0.110 0.000 0.925 254 D CB 1.151 41.861 40.800 -0.149 0.000 1.188 254 D HN 0.250 nan 8.370 nan 0.000 0.430 255 G N 0.391 109.065 108.800 -0.209 0.000 2.148 255 G HA2 -0.215 3.725 3.960 -0.034 0.000 0.254 255 G HA3 -0.215 3.725 3.960 -0.034 0.000 0.254 255 G C 0.289 175.270 174.900 0.135 0.000 0.981 255 G CA 0.624 45.654 45.100 -0.117 0.000 0.670 255 G HN 0.617 nan 8.290 nan 0.000 0.528 256 I N -3.332 117.332 120.570 0.156 0.000 2.828 256 I HA 0.749 4.898 4.170 -0.034 0.000 0.302 256 I C -2.803 173.474 176.117 0.268 0.000 1.101 256 I CA -3.435 57.997 61.300 0.220 0.000 1.031 256 I CB 2.193 40.283 38.000 0.150 0.000 1.231 256 I HN -0.172 nan 8.210 nan 0.000 0.427 257 P HA 0.285 nan 4.420 nan 0.000 0.271 257 P C -1.078 176.316 177.300 0.156 0.000 1.226 257 P CA 0.181 63.382 63.100 0.167 0.000 0.765 257 P CB 0.483 32.225 31.700 0.071 0.000 0.835 258 L N 5.013 126.325 121.223 0.148 0.000 2.295 258 L HA 0.464 4.783 4.340 -0.034 0.000 0.281 258 L C -0.229 176.694 176.870 0.089 0.000 1.018 258 L CA -0.561 54.353 54.840 0.124 0.000 0.841 258 L CB 0.829 42.949 42.059 0.102 0.000 1.218 258 L HN 0.179 nan 8.230 nan 0.000 0.424 259 I N 4.605 125.234 120.570 0.099 0.000 2.389 259 I HA 0.343 4.493 4.170 -0.034 0.000 0.288 259 I C 0.167 176.238 176.117 -0.078 0.000 0.999 259 I CA -0.617 60.678 61.300 -0.008 0.000 1.129 259 I CB 1.868 39.865 38.000 -0.005 0.000 1.288 259 I HN 0.476 nan 8.210 nan 0.000 0.444 260 L N 6.586 127.699 121.223 -0.183 0.000 2.410 260 L HA 0.161 4.481 4.340 -0.034 0.000 0.273 260 L C 0.742 177.461 176.870 -0.252 0.000 1.152 260 L CA 0.167 54.872 54.840 -0.224 0.000 0.855 260 L CB 0.192 42.037 42.059 -0.356 0.000 1.129 260 L HN 0.576 nan 8.230 nan 0.000 0.463 261 Q N 1.443 121.197 119.800 -0.077 0.000 2.182 261 Q HA 0.143 4.462 4.340 -0.034 0.000 0.305 261 Q C -0.038 176.162 176.000 0.333 0.000 0.880 261 Q CA -0.347 55.514 55.803 0.098 0.000 1.131 261 Q CB 0.748 29.575 28.738 0.147 0.000 1.237 261 Q HN 0.793 nan 8.270 nan 0.000 0.447 262 T N -1.920 112.819 114.554 0.308 0.000 2.813 262 T HA 0.268 4.598 4.350 -0.034 0.000 0.297 262 T C 1.188 176.154 174.700 0.443 0.000 1.036 262 T CA -0.582 61.735 62.100 0.361 0.000 1.044 262 T CB 0.744 69.782 68.868 0.283 0.000 0.993 262 T HN 0.429 nan 8.240 nan 0.000 0.535 263 I N -1.997 118.737 120.570 0.273 0.000 3.875 263 I HA 0.371 4.521 4.170 -0.034 0.000 0.329 263 I C 0.372 176.500 176.117 0.020 0.000 1.295 263 I CA -0.292 61.096 61.300 0.146 0.000 1.129 263 I CB -0.210 37.845 38.000 0.093 0.000 1.008 263 I HN 0.379 nan 8.210 nan 0.000 0.413 264 N N 2.125 120.803 118.700 -0.038 0.000 2.664 264 N HA 0.356 5.075 4.740 -0.034 0.000 0.257 264 N C -2.196 172.969 175.510 -0.576 0.000 1.108 264 N CA -2.194 50.731 53.050 -0.209 0.000 0.822 264 N CB 1.571 40.001 38.487 -0.094 0.000 1.199 264 N HN -0.149 nan 8.380 nan 0.000 0.529 265 P HA -0.045 nan 4.420 nan 0.000 0.225 265 P C 0.661 177.456 177.300 -0.841 0.000 1.148 265 P CA 0.808 62.842 63.100 -1.776 0.000 0.779 265 P CB 0.402 31.209 31.700 -1.488 0.000 0.780 266 D N 0.141 120.269 120.400 -0.453 0.000 2.309 266 D HA -0.125 4.494 4.640 -0.034 0.000 0.212 266 D C 1.338 177.552 176.300 -0.144 0.000 0.968 266 D CA 0.755 54.618 54.000 -0.228 0.000 0.882 266 D CB -0.410 40.297 40.800 -0.155 0.000 0.918 266 D HN 0.258 nan 8.370 nan 0.000 0.503 267 I N -4.197 116.280 120.570 -0.154 0.000 3.974 267 I HA 0.249 4.398 4.170 -0.034 0.000 0.334 267 I C 0.820 177.005 176.117 0.114 0.000 1.437 267 I CA -0.694 60.593 61.300 -0.023 0.000 1.113 267 I CB -0.025 37.959 38.000 -0.027 0.000 1.063 267 I HN -0.116 nan 8.210 nan 0.000 0.400 268 W N 2.552 123.855 121.300 0.004 0.000 2.358 268 W HA -0.061 4.578 4.660 -0.036 0.000 0.303 268 W C 2.722 179.257 176.519 0.026 0.000 1.208 268 W CA 1.598 58.952 57.345 0.014 0.000 1.274 268 W CB -0.984 28.487 29.460 0.018 0.000 1.138 268 W HN 0.339 nan 8.180 nan 0.000 0.515 269 A N 0.381 123.352 122.820 0.251 0.000 1.908 269 A HA -0.222 4.077 4.320 -0.034 0.000 0.218 269 A C 1.821 179.488 177.584 0.139 0.000 1.181 269 A CA 2.146 54.281 52.037 0.163 0.000 0.627 269 A CB -0.645 18.423 19.000 0.114 0.000 0.818 269 A HN 0.258 nan 8.150 nan 0.000 0.445 270 E N 0.119 120.393 120.200 0.124 0.000 2.106 270 E HA -0.111 4.218 4.350 -0.034 0.000 0.192 270 E C 1.906 178.598 176.600 0.152 0.000 0.984 270 E CA 1.340 57.807 56.400 0.112 0.000 0.806 270 E CB -0.243 29.496 29.700 0.066 0.000 0.750 270 E HN 0.759 nan 8.360 nan 0.000 0.458 271 E N 0.215 120.507 120.200 0.153 0.000 2.072 271 E HA -0.121 4.209 4.350 -0.034 0.000 0.191 271 E C 2.055 178.785 176.600 0.216 0.000 0.985 271 E CA 0.734 57.232 56.400 0.164 0.000 0.801 271 E CB -0.114 29.663 29.700 0.130 0.000 0.750 271 E HN 0.263 nan 8.360 nan 0.000 0.452 272 I N 1.130 121.800 120.570 0.166 0.000 2.179 272 I HA -0.276 3.873 4.170 -0.034 0.000 0.242 272 I C 2.550 178.747 176.117 0.134 0.000 1.088 272 I CA 1.020 62.399 61.300 0.132 0.000 1.357 272 I CB -0.284 37.780 38.000 0.107 0.000 1.051 272 I HN 0.082 nan 8.210 nan 0.000 0.409 273 A N -0.055 122.850 122.820 0.142 0.000 1.902 273 A HA -0.271 4.028 4.320 -0.034 0.000 0.217 273 A C 2.109 179.773 177.584 0.133 0.000 1.181 273 A CA 1.469 53.575 52.037 0.115 0.000 0.623 273 A CB -1.191 17.874 19.000 0.109 0.000 0.818 273 A HN 0.667 nan 8.150 nan 0.000 0.443 274 W N 0.624 121.931 121.300 0.012 0.000 2.358 274 W HA -0.153 4.487 4.660 -0.034 0.000 0.303 274 W C 1.742 178.266 176.519 0.010 0.000 1.208 274 W CA 1.899 59.246 57.345 0.002 0.000 1.274 274 W CB -0.283 29.172 29.460 -0.008 0.000 1.138 274 W HN 0.253 nan 8.180 nan 0.000 0.515 275 L N 0.751 122.060 121.223 0.143 0.000 2.017 275 L HA -0.253 4.066 4.340 -0.034 0.000 0.208 275 L C 2.553 179.331 176.870 -0.154 0.000 1.073 275 L CA 1.843 56.648 54.840 -0.058 0.000 0.745 275 L CB -0.900 41.228 42.059 0.114 0.000 0.894 275 L HN -0.082 nan 8.230 nan 0.000 0.432 276 K N -0.061 120.301 120.400 -0.063 0.000 2.103 276 K HA -0.169 4.131 4.320 -0.034 0.000 0.207 276 K C 2.091 178.611 176.600 -0.133 0.000 1.048 276 K CA 1.433 57.677 56.287 -0.071 0.000 0.930 276 K CB -0.282 32.207 32.500 -0.018 0.000 0.716 276 K HN 0.309 nan 8.250 nan 0.000 0.444 277 A N 0.875 123.588 122.820 -0.179 0.000 2.119 277 A HA -0.118 4.181 4.320 -0.034 0.000 0.217 277 A C 1.749 179.159 177.584 -0.289 0.000 1.153 277 A CA 0.983 52.898 52.037 -0.203 0.000 0.692 277 A CB -0.093 18.797 19.000 -0.184 0.000 0.799 277 A HN 0.163 nan 8.150 nan 0.000 0.458 278 Q N 0.299 119.847 119.800 -0.419 0.000 2.378 278 Q HA 0.028 4.347 4.340 -0.034 0.000 0.205 278 Q C 0.934 176.792 176.000 -0.236 0.000 0.954 278 Q CA 0.456 56.015 55.803 -0.407 0.000 0.901 278 Q CB -0.237 28.152 28.738 -0.580 0.000 0.981 278 Q HN 0.727 nan 8.270 nan 0.000 0.483 279 Q N 0.000 119.686 119.800 -0.190 0.000 2.315 279 Q HA 0.000 4.319 4.340 -0.034 0.000 0.214 279 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 279 Q CB 0.000 28.668 28.738 -0.117 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481