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 1p7g_1_Q DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.016 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 13 V N 4.670 124.575 119.914 -0.015 0.000 2.540 13 V HA 0.860 4.980 4.120 -0.000 0.000 0.302 13 V C 0.291 176.383 176.094 -0.003 0.000 1.035 13 V CA -0.196 62.097 62.300 -0.011 0.000 0.873 13 V CB 1.820 33.632 31.823 -0.018 0.000 0.992 13 V HN 0.996 nan 8.190 nan 0.000 0.428 14 T N 0.327 114.882 114.554 0.002 0.000 2.896 14 T HA 0.836 5.186 4.350 -0.000 0.000 0.297 14 T C -0.491 174.214 174.700 0.007 0.000 1.108 14 T CA -0.609 61.492 62.100 0.001 0.000 1.004 14 T CB 2.171 71.035 68.868 -0.006 0.000 1.159 14 T HN 0.797 nan 8.240 nan 0.000 0.499 15 T N -0.233 114.323 114.554 0.002 0.000 2.893 15 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 15 T C -0.960 173.715 174.700 -0.041 0.000 1.027 15 T CA -1.163 60.939 62.100 0.003 0.000 0.988 15 T CB 1.583 70.471 68.868 0.033 0.000 1.043 15 T HN 0.533 nan 8.240 nan 0.000 0.461 16 K N 3.333 123.683 120.400 -0.083 0.000 2.250 16 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 16 K C 0.217 176.609 176.600 -0.348 0.000 1.098 16 K CA -0.632 55.548 56.287 -0.178 0.000 0.916 16 K CB 0.623 33.014 32.500 -0.183 0.000 1.209 16 K HN 0.461 nan 8.250 nan 0.000 0.461 17 R N 1.881 122.234 120.500 -0.246 0.000 2.738 17 R HA 0.174 4.514 4.340 -0.000 0.000 0.268 17 R C 0.176 176.235 176.300 -0.402 0.000 1.062 17 R CA -0.070 55.889 56.100 -0.235 0.000 1.158 17 R CB -0.094 30.160 30.300 -0.078 0.000 1.046 17 R HN 0.356 nan 8.270 nan 0.000 0.493 18 Y N -0.862 119.434 120.300 -0.007 0.000 2.496 18 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 18 Y C 0.947 176.784 175.900 -0.106 0.000 1.140 18 Y CA -0.421 57.661 58.100 -0.030 0.000 1.166 18 Y CB 1.783 40.181 38.460 -0.104 0.000 1.249 18 Y HN 0.605 nan 8.280 nan 0.000 0.479 19 T N -0.808 113.781 114.554 0.058 0.000 2.896 19 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 19 T C -1.370 173.314 174.700 -0.026 0.000 1.108 19 T CA -0.997 61.093 62.100 -0.018 0.000 1.004 19 T CB 1.408 70.279 68.868 0.005 0.000 1.159 19 T HN 0.499 nan 8.240 nan 0.000 0.499 20 L N 3.590 124.753 121.223 -0.100 0.000 2.418 20 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 20 L C -2.168 174.697 176.870 -0.009 0.000 1.135 20 L CA -1.362 53.384 54.840 -0.157 0.000 0.870 20 L CB 0.099 41.985 42.059 -0.288 0.000 1.154 20 L HN 0.534 nan 8.230 nan 0.000 0.462 21 P HA 0.394 nan 4.420 nan 0.000 0.290 21 P C -2.787 174.618 177.300 0.175 0.000 1.276 21 P CA -1.818 61.382 63.100 0.165 0.000 0.808 21 P CB 0.728 32.581 31.700 0.255 0.000 0.966 22 P HA 0.162 nan 4.420 nan 0.000 0.271 22 P C 0.150 177.304 177.300 -0.243 0.000 1.218 22 P CA -0.003 63.084 63.100 -0.021 0.000 0.780 22 P CB 0.433 32.099 31.700 -0.056 0.000 0.901 23 L N 4.641 125.519 121.223 -0.574 0.000 2.473 23 L HA 0.101 4.440 4.340 -0.000 0.000 0.268 23 L C -1.175 175.310 176.870 -0.643 0.000 1.215 23 L CA -1.124 53.217 54.840 -0.832 0.000 0.823 23 L CB -0.033 41.360 42.059 -1.109 0.000 1.099 23 L HN 0.369 nan 8.230 nan 0.000 0.483 24 P HA 0.038 nan 4.420 nan 0.000 0.249 24 P C -1.319 175.747 177.300 -0.390 0.000 1.229 24 P CA 0.630 63.445 63.100 -0.474 0.000 0.788 24 P CB 0.226 31.745 31.700 -0.301 0.000 1.072 25 Y N -3.241 116.966 120.300 -0.155 0.000 2.829 25 Y HA 0.773 5.322 4.550 -0.000 0.000 0.322 25 Y C -0.435 175.329 175.900 -0.226 0.000 1.357 25 Y CA -2.969 55.047 58.100 -0.141 0.000 1.081 25 Y CB 0.029 38.439 38.460 -0.084 0.000 1.339 25 Y HN -0.279 nan 8.280 nan 0.000 0.469 26 A N -0.100 122.773 122.820 0.089 0.000 2.322 26 A HA 0.391 4.711 4.320 -0.000 0.000 0.269 26 A C -0.099 177.495 177.584 0.018 0.000 1.094 26 A CA -0.467 51.529 52.037 -0.069 0.000 0.807 26 A CB -0.285 18.706 19.000 -0.016 0.000 1.047 26 A HN 0.788 nan 8.150 nan 0.000 0.487 27 Y N 0.973 121.319 120.300 0.077 0.000 2.298 27 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 27 Y C 2.005 177.962 175.900 0.095 0.000 1.164 27 Y CA 2.367 60.515 58.100 0.081 0.000 1.229 27 Y CB -0.495 37.999 38.460 0.057 0.000 0.977 27 Y HN 0.868 nan 8.280 nan 0.000 0.538 28 N N -0.916 117.907 118.700 0.205 0.000 2.270 28 N HA 0.192 4.932 4.740 -0.000 0.000 0.198 28 N C 1.317 176.876 175.510 0.080 0.000 1.117 28 N CA 0.621 53.751 53.050 0.134 0.000 0.845 28 N CB -0.437 38.111 38.487 0.101 0.000 0.980 28 N HN 0.111 nan 8.380 nan 0.000 0.486 29 A N 0.550 123.407 122.820 0.063 0.000 2.015 29 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 29 A C 1.780 179.327 177.584 -0.061 0.000 1.163 29 A CA 0.746 52.772 52.037 -0.019 0.000 0.646 29 A CB -0.490 18.473 19.000 -0.061 0.000 0.806 29 A HN 0.356 nan 8.150 nan 0.000 0.448 30 L N -0.299 120.907 121.223 -0.027 0.000 2.592 30 L HA 0.113 4.452 4.340 -0.000 0.000 0.227 30 L C 0.312 177.279 176.870 0.162 0.000 1.127 30 L CA -0.289 54.583 54.840 0.052 0.000 0.884 30 L CB -0.315 41.780 42.059 0.060 0.000 1.065 30 L HN 0.369 nan 8.230 nan 0.000 0.457 31 E N 2.150 122.389 120.200 0.066 0.000 2.438 31 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 31 E C -1.381 175.064 176.600 -0.258 0.000 1.103 31 E CA -1.043 55.335 56.400 -0.037 0.000 0.959 31 E CB 0.558 30.246 29.700 -0.021 0.000 0.958 31 E HN 0.004 nan 8.360 nan 0.000 0.447 32 P HA -0.099 nan 4.420 nan 0.000 0.245 32 P C 0.475 177.631 177.300 -0.240 0.000 1.206 32 P CA 0.890 63.774 63.100 -0.359 0.000 0.781 32 P CB 0.141 31.627 31.700 -0.357 0.000 0.994 33 Y N 1.333 121.741 120.300 0.181 0.000 2.114 33 Y HA -0.075 4.474 4.550 -0.000 0.000 0.282 33 Y C 1.717 177.875 175.900 0.430 0.000 1.165 33 Y CA 0.742 59.021 58.100 0.297 0.000 1.148 33 Y CB -1.007 37.582 38.460 0.215 0.000 0.972 33 Y HN -0.103 nan 8.280 nan 0.000 0.504 34 I N 0.161 121.002 120.570 0.451 0.000 2.478 34 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 34 I C -0.129 176.163 176.117 0.291 0.000 1.042 34 I CA -1.073 60.502 61.300 0.459 0.000 1.067 34 I CB 1.740 40.055 38.000 0.525 0.000 1.233 34 I HN -0.057 nan 8.210 nan 0.000 0.431 35 S N 4.452 120.293 115.700 0.234 0.000 2.584 35 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 35 S C 1.304 176.011 174.600 0.179 0.000 1.346 35 S CA 0.152 58.444 58.200 0.153 0.000 1.018 35 S CB 1.629 64.889 63.200 0.100 0.000 0.899 35 S HN 0.758 nan 8.310 nan 0.000 0.542 36 A N 1.193 124.097 122.820 0.140 0.000 1.972 36 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 36 A C 2.163 179.811 177.584 0.107 0.000 1.169 36 A CA 1.635 53.768 52.037 0.160 0.000 0.635 36 A CB -1.107 17.974 19.000 0.135 0.000 0.810 36 A HN 1.037 nan 8.150 nan 0.000 0.446 37 E N -0.075 120.172 120.200 0.079 0.000 2.051 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 37 E C 0.767 177.413 176.600 0.078 0.000 0.991 37 E CA 0.407 56.832 56.400 0.042 0.000 0.799 37 E CB -0.218 29.510 29.700 0.046 0.000 0.748 37 E HN 0.634 nan 8.360 nan 0.000 0.449 41 L N 0.763 121.976 121.223 -0.016 0.000 2.056 41 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 41 L C 2.231 179.235 176.870 0.224 0.000 1.078 41 L CA 1.802 56.669 54.840 0.046 0.000 0.749 41 L CB -0.440 41.674 42.059 0.093 0.000 0.901 41 L HN 0.394 nan 8.230 nan 0.000 0.433 42 H N -1.560 117.688 119.070 0.297 0.000 2.353 42 H HA -0.224 4.332 4.556 -0.000 0.000 0.300 42 H C 2.364 177.995 175.328 0.506 0.000 1.090 42 H CA 1.725 58.055 56.048 0.469 0.000 1.327 42 H CB 0.261 30.409 29.762 0.644 0.000 1.383 42 H HN 0.385 nan 8.280 nan 0.000 0.508 43 H N 0.132 119.412 119.070 0.350 0.000 2.276 43 H HA -0.070 4.485 4.556 -0.000 0.000 0.307 43 H C 2.176 177.553 175.328 0.081 0.000 1.061 43 H CA 1.132 57.299 56.048 0.198 0.000 1.336 43 H CB 0.343 30.066 29.762 -0.065 0.000 1.396 43 H HN 0.466 nan 8.280 nan 0.000 0.503 44 Q N -0.017 119.738 119.800 -0.076 0.000 2.124 44 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 44 Q C 2.060 177.938 176.000 -0.204 0.000 0.977 44 Q CA 1.081 56.762 55.803 -0.204 0.000 0.850 44 Q CB 0.299 28.946 28.738 -0.153 0.000 0.901 44 Q HN 0.295 nan 8.270 nan 0.000 0.429 45 K N -0.602 119.677 120.400 -0.200 0.000 2.161 45 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 45 K C 1.966 178.306 176.600 -0.433 0.000 1.035 45 K CA 0.893 56.980 56.287 -0.334 0.000 0.970 45 K CB -0.515 31.720 32.500 -0.443 0.000 0.866 45 K HN 0.263 nan 8.250 nan 0.000 0.461 46 H N 0.326 119.258 119.070 -0.231 0.000 2.261 46 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 46 H C 2.244 177.151 175.328 -0.701 0.000 1.067 46 H CA 1.668 57.429 56.048 -0.477 0.000 1.297 46 H CB -0.531 28.948 29.762 -0.471 0.000 1.377 46 H HN 0.436 nan 8.280 nan 0.000 0.492 47 H N 0.463 119.352 119.070 -0.302 0.000 2.352 47 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 47 H C 2.457 177.671 175.328 -0.189 0.000 1.097 47 H CA 1.318 57.243 56.048 -0.204 0.000 1.311 47 H CB 0.405 30.288 29.762 0.203 0.000 1.377 47 H HN 0.169 nan 8.280 nan 0.000 0.504 48 Q N 0.487 120.189 119.800 -0.164 0.000 2.170 48 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 48 Q C 2.446 178.305 176.000 -0.235 0.000 0.976 48 Q CA 1.605 57.267 55.803 -0.236 0.000 0.858 48 Q CB -0.633 27.953 28.738 -0.252 0.000 0.907 48 Q HN 0.558 nan 8.270 nan 0.000 0.433 49 G N -0.993 107.606 108.800 -0.334 0.000 2.418 49 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 49 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 49 G C 0.818 175.554 174.900 -0.273 0.000 1.158 49 G CA 0.960 45.863 45.100 -0.328 0.000 0.771 49 G HN 0.405 nan 8.290 nan 0.000 0.545 50 Y N 0.675 120.973 120.300 -0.004 0.000 2.200 50 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 50 Y C 3.003 178.845 175.900 -0.097 0.000 1.137 50 Y CA 0.156 58.276 58.100 0.033 0.000 1.163 50 Y CB -1.120 37.365 38.460 0.042 0.000 0.988 50 Y HN 0.028 nan 8.280 nan 0.000 0.518 51 V N 0.760 120.671 119.914 -0.006 0.000 2.332 51 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 51 V C 1.996 178.016 176.094 -0.123 0.000 1.055 51 V CA 2.154 64.337 62.300 -0.196 0.000 1.038 51 V CB -0.675 30.967 31.823 -0.301 0.000 0.651 51 V HN 0.406 nan 8.190 nan 0.000 0.450 52 N N 0.970 119.583 118.700 -0.145 0.000 2.084 52 N HA -0.112 4.627 4.740 -0.000 0.000 0.190 52 N C 1.909 177.316 175.510 -0.172 0.000 1.030 52 N CA 1.701 54.669 53.050 -0.138 0.000 0.849 52 N CB -0.968 37.430 38.487 -0.148 0.000 1.012 52 N HN 0.486 nan 8.380 nan 0.000 0.423 53 G N 0.229 108.800 108.800 -0.382 0.000 2.422 53 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 53 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 53 G C 1.598 176.410 174.900 -0.147 0.000 1.146 53 G CA 1.131 45.835 45.100 -0.660 0.000 0.769 53 G HN 0.460 nan 8.290 nan 0.000 0.547 54 A N 1.250 124.059 122.820 -0.018 0.000 1.898 54 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 54 A C 2.274 179.939 177.584 0.136 0.000 1.181 54 A CA 1.801 53.906 52.037 0.114 0.000 0.620 54 A CB -0.389 18.608 19.000 -0.004 0.000 0.819 54 A HN 0.339 nan 8.150 nan 0.000 0.442 55 N N 0.422 119.181 118.700 0.098 0.000 2.244 55 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 55 N C 1.806 177.359 175.510 0.071 0.000 1.016 55 N CA 1.374 54.486 53.050 0.104 0.000 0.866 55 N CB -0.509 38.013 38.487 0.058 0.000 0.980 55 N HN 0.470 nan 8.380 nan 0.000 0.430 56 A N 0.861 123.707 122.820 0.043 0.000 1.930 56 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 56 A C 2.324 179.956 177.584 0.080 0.000 1.175 56 A CA 1.672 53.737 52.037 0.047 0.000 0.627 56 A CB -0.605 18.411 19.000 0.027 0.000 0.815 56 A HN 0.294 nan 8.150 nan 0.000 0.443 57 A N -0.276 122.611 122.820 0.111 0.000 1.930 57 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 57 A C 2.127 179.781 177.584 0.116 0.000 1.175 57 A CA 1.318 53.429 52.037 0.124 0.000 0.627 57 A CB -0.512 18.585 19.000 0.163 0.000 0.815 57 A HN 0.460 nan 8.150 nan 0.000 0.443 58 L N -0.846 120.453 121.223 0.126 0.000 2.056 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 58 L C 2.641 179.570 176.870 0.099 0.000 1.078 58 L CA 1.624 56.538 54.840 0.124 0.000 0.749 58 L CB -0.426 41.715 42.059 0.138 0.000 0.901 58 L HN 0.443 nan 8.230 nan 0.000 0.433 59 E N 0.992 121.241 120.200 0.082 0.000 2.077 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 59 E C 2.043 178.691 176.600 0.080 0.000 0.989 59 E CA 1.593 58.033 56.400 0.067 0.000 0.800 59 E CB 0.017 29.747 29.700 0.051 0.000 0.746 59 E HN 0.300 nan 8.360 nan 0.000 0.452 60 K N -0.204 120.247 120.400 0.084 0.000 2.097 60 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 60 K C 2.287 178.968 176.600 0.134 0.000 1.050 60 K CA 1.250 57.592 56.287 0.091 0.000 0.938 60 K CB -0.181 32.359 32.500 0.068 0.000 0.718 60 K HN 0.180 nan 8.250 nan 0.000 0.442 61 L N 0.967 122.273 121.223 0.138 0.000 2.156 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 61 L C 2.625 179.634 176.870 0.231 0.000 1.095 61 L CA 1.063 56.027 54.840 0.206 0.000 0.770 61 L CB -0.206 41.951 42.059 0.164 0.000 0.914 61 L HN 0.291 nan 8.230 nan 0.000 0.439 62 E N 0.587 120.873 120.200 0.143 0.000 2.046 62 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 62 E C 2.071 178.721 176.600 0.085 0.000 0.982 62 E CA 0.977 57.434 56.400 0.095 0.000 0.800 62 E CB 0.150 29.889 29.700 0.064 0.000 0.756 62 E HN 0.343 nan 8.360 nan 0.000 0.449 63 K N -0.160 120.301 120.400 0.102 0.000 2.152 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 63 K C 2.025 178.696 176.600 0.118 0.000 1.048 63 K CA 1.298 57.638 56.287 0.089 0.000 0.933 63 K CB -0.270 32.283 32.500 0.088 0.000 0.721 63 K HN 0.207 nan 8.250 nan 0.000 0.447 64 F N 1.967 121.930 119.950 0.022 0.000 2.128 64 F HA -0.055 4.471 4.527 -0.000 0.000 0.295 64 F C 1.995 177.807 175.800 0.019 0.000 1.100 64 F CA 1.114 59.127 58.000 0.021 0.000 1.260 64 F CB -0.063 38.952 39.000 0.025 0.000 1.009 64 F HN -0.219 nan 8.300 nan 0.000 0.476 65 R N 0.529 120.854 120.500 -0.292 0.000 2.120 65 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 65 R C 1.744 177.892 176.300 -0.254 0.000 1.123 65 R CA 1.434 57.303 56.100 -0.385 0.000 0.975 65 R CB -0.325 29.910 30.300 -0.109 0.000 0.866 65 R HN 0.282 nan 8.270 nan 0.000 0.446 66 K N -0.114 120.204 120.400 -0.137 0.000 2.505 66 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 66 K C 0.828 177.370 176.600 -0.095 0.000 1.025 66 K CA 0.491 56.725 56.287 -0.088 0.000 1.086 66 K CB 0.498 32.976 32.500 -0.036 0.000 0.840 66 K HN 0.354 nan 8.250 nan 0.000 0.514 67 G N 1.961 110.666 108.800 -0.159 0.000 2.186 67 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 67 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 67 G C 0.567 175.445 174.900 -0.035 0.000 0.982 67 G CA 0.790 45.819 45.100 -0.117 0.000 0.670 67 G HN 0.514 nan 8.290 nan 0.000 0.533 68 E N -0.168 120.023 120.200 -0.015 0.000 2.427 68 E HA 0.417 4.766 4.350 -0.000 0.000 0.196 68 E C 1.295 177.922 176.600 0.045 0.000 1.028 68 E CA 0.716 57.125 56.400 0.015 0.000 0.864 68 E CB 0.114 29.824 29.700 0.016 0.000 0.813 68 E HN 0.933 nan 8.360 nan 0.000 0.514 69 A N -0.018 122.850 122.820 0.081 0.000 2.581 69 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 69 A C -1.292 176.400 177.584 0.180 0.000 1.119 69 A CA -0.828 51.275 52.037 0.110 0.000 0.670 69 A CB 1.425 20.488 19.000 0.104 0.000 1.280 69 A HN -0.118 nan 8.150 nan 0.000 0.425 70 Q N -0.115 119.769 119.800 0.140 0.000 2.215 70 Q HA 0.724 5.064 4.340 -0.000 0.000 0.256 70 Q C -1.339 174.706 176.000 0.076 0.000 0.972 70 Q CA -0.347 55.539 55.803 0.137 0.000 0.889 70 Q CB 2.094 30.878 28.738 0.076 0.000 1.281 70 Q HN 0.705 nan 8.270 nan 0.000 0.456 71 I N 0.654 121.206 120.570 -0.030 0.000 2.722 71 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 71 I C -1.320 174.689 176.117 -0.179 0.000 1.267 71 I CA -0.461 60.744 61.300 -0.159 0.000 1.036 71 I CB 2.219 39.978 38.000 -0.402 0.000 1.281 71 I HN 0.437 nan 8.210 nan 0.000 0.423 72 D N 7.166 127.496 120.400 -0.117 0.000 2.494 72 D HA 0.096 4.735 4.640 -0.000 0.000 0.217 72 D C 1.012 177.243 176.300 -0.115 0.000 1.153 72 D CA -0.143 53.802 54.000 -0.090 0.000 0.954 72 D CB 0.835 41.607 40.800 -0.047 0.000 1.034 72 D HN 0.535 nan 8.370 nan 0.000 0.518 73 I N 4.126 124.598 120.570 -0.165 0.000 2.194 73 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 73 I C 2.325 178.395 176.117 -0.078 0.000 1.093 73 I CA 1.440 62.643 61.300 -0.162 0.000 1.355 73 I CB -0.128 37.768 38.000 -0.174 0.000 1.046 73 I HN 0.364 nan 8.210 nan 0.000 0.413 74 R N 0.152 120.619 120.500 -0.055 0.000 2.073 74 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 74 R C 2.292 178.581 176.300 -0.018 0.000 1.134 74 R CA 1.527 57.610 56.100 -0.028 0.000 0.952 74 R CB -0.443 29.843 30.300 -0.023 0.000 0.850 74 R HN 0.426 nan 8.270 nan 0.000 0.433 75 A N 0.214 123.021 122.820 -0.022 0.000 1.883 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 75 A C 2.259 179.849 177.584 0.009 0.000 1.186 75 A CA 1.789 53.821 52.037 -0.008 0.000 0.624 75 A CB -0.637 18.357 19.000 -0.010 0.000 0.822 75 A HN 0.242 nan 8.150 nan 0.000 0.444 76 V N 0.106 120.021 119.914 0.002 0.000 2.453 76 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 76 V C 2.455 178.577 176.094 0.047 0.000 1.048 76 V CA 1.644 63.961 62.300 0.028 0.000 1.049 76 V CB -0.650 31.175 31.823 0.004 0.000 0.672 76 V HN 0.543 nan 8.190 nan 0.000 0.457 77 L N -0.744 120.494 121.223 0.024 0.000 2.291 77 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 77 L C 2.703 179.606 176.870 0.054 0.000 1.120 77 L CA 1.191 56.054 54.840 0.040 0.000 0.799 77 L CB -0.518 41.554 42.059 0.021 0.000 0.925 77 L HN 0.259 nan 8.230 nan 0.000 0.446 78 R N 0.058 120.585 120.500 0.044 0.000 2.062 78 R HA -0.122 4.217 4.340 -0.000 0.000 0.229 78 R C 1.886 178.237 176.300 0.085 0.000 1.128 78 R CA 1.419 57.549 56.100 0.049 0.000 0.960 78 R CB -0.156 30.154 30.300 0.017 0.000 0.855 78 R HN 0.282 nan 8.270 nan 0.000 0.432 79 D N 0.847 121.300 120.400 0.089 0.000 2.104 79 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 79 D C 1.794 178.224 176.300 0.217 0.000 0.994 79 D CA 0.884 54.972 54.000 0.147 0.000 0.830 79 D CB -0.331 40.577 40.800 0.179 0.000 0.959 79 D HN 0.025 nan 8.370 nan 0.000 0.452 80 L N 0.634 121.963 121.223 0.176 0.000 1.970 80 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 80 L C 2.298 179.245 176.870 0.127 0.000 1.071 80 L CA 1.953 56.891 54.840 0.162 0.000 0.751 80 L CB -1.070 41.061 42.059 0.120 0.000 0.889 80 L HN -0.022 nan 8.230 nan 0.000 0.432 81 S N -1.360 114.405 115.700 0.108 0.000 2.374 81 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 81 S C 2.024 176.688 174.600 0.106 0.000 1.037 81 S CA 1.825 60.077 58.200 0.086 0.000 1.024 81 S CB -0.759 62.496 63.200 0.091 0.000 0.861 81 S HN 0.543 nan 8.310 nan 0.000 0.456 82 F N 1.408 121.355 119.950 -0.005 0.000 2.051 82 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 82 F C 2.161 177.956 175.800 -0.009 0.000 1.122 82 F CA 2.329 60.316 58.000 -0.022 0.000 1.201 82 F CB -0.865 38.056 39.000 -0.132 0.000 0.978 82 F HN 0.371 nan 8.300 nan 0.000 0.472 83 H N -0.989 118.141 119.070 0.099 0.000 2.395 83 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 83 H C 1.976 177.233 175.328 -0.119 0.000 1.070 83 H CA 1.234 57.277 56.048 -0.008 0.000 1.356 83 H CB -0.207 29.677 29.762 0.203 0.000 1.401 83 H HN 0.303 nan 8.280 nan 0.000 0.524 84 L N 0.975 122.197 121.223 -0.002 0.000 2.046 84 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 84 L C 1.381 178.133 176.870 -0.196 0.000 1.077 84 L CA 1.785 56.536 54.840 -0.148 0.000 0.747 84 L CB -0.489 41.482 42.059 -0.147 0.000 0.896 84 L HN 0.161 nan 8.230 nan 0.000 0.432 85 N N -0.786 117.782 118.700 -0.219 0.000 2.270 85 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 85 N C 1.774 176.997 175.510 -0.479 0.000 1.016 85 N CA 1.003 53.873 53.050 -0.300 0.000 0.870 85 N CB -0.392 37.992 38.487 -0.173 0.000 0.979 85 N HN 0.497 nan 8.380 nan 0.000 0.431 86 G N -0.283 108.094 108.800 -0.705 0.000 2.422 86 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 86 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 86 G C 1.359 175.997 174.900 -0.436 0.000 1.146 86 G CA 1.040 45.349 45.100 -1.319 0.000 0.769 86 G HN 0.375 nan 8.290 nan 0.000 0.547 87 H N 0.911 119.825 119.070 -0.260 0.000 2.299 87 H HA 0.102 4.657 4.556 -0.000 0.000 0.302 87 H C 2.511 177.794 175.328 -0.075 0.000 1.078 87 H CA 1.383 57.432 56.048 0.001 0.000 1.323 87 H CB -0.401 29.363 29.762 0.004 0.000 1.381 87 H HN 0.292 nan 8.280 nan 0.000 0.498 88 I N 0.042 120.400 120.570 -0.353 0.000 2.127 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 88 I C 2.504 178.382 176.117 -0.399 0.000 1.075 88 I CA 1.342 62.402 61.300 -0.400 0.000 1.334 88 I CB -0.393 37.407 38.000 -0.334 0.000 1.040 88 I HN 0.242 nan 8.210 nan 0.000 0.405 89 L N -0.299 120.590 121.223 -0.556 0.000 2.042 89 L HA -0.263 4.076 4.340 -0.000 0.000 0.210 89 L C 2.629 179.098 176.870 -0.669 0.000 1.076 89 L CA 1.635 55.978 54.840 -0.829 0.000 0.749 89 L CB -0.823 40.258 42.059 -1.631 0.000 0.893 89 L HN 0.290 nan 8.230 nan 0.000 0.432 90 H N -1.260 117.472 119.070 -0.563 0.000 2.389 90 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 90 H C 2.514 177.499 175.328 -0.572 0.000 1.081 90 H CA 1.567 57.210 56.048 -0.674 0.000 1.345 90 H CB 0.052 29.117 29.762 -1.162 0.000 1.393 90 H HN 0.179 nan 8.280 nan 0.000 0.520 91 S N -0.260 115.355 115.700 -0.142 0.000 2.419 91 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 91 S C 2.021 176.653 174.600 0.053 0.000 1.019 91 S CA 1.106 59.375 58.200 0.114 0.000 0.982 91 S CB -0.084 63.105 63.200 -0.019 0.000 0.789 91 S HN 0.325 nan 8.310 nan 0.000 0.490 92 I N -0.338 120.201 120.570 -0.053 0.000 2.585 92 I HA -0.014 4.156 4.170 -0.000 0.000 0.254 92 I C 1.974 178.142 176.117 0.085 0.000 1.129 92 I CA 0.523 61.825 61.300 0.005 0.000 1.455 92 I CB -0.232 37.739 38.000 -0.049 0.000 1.111 92 I HN 0.191 nan 8.210 nan 0.000 0.433 93 F N 1.298 121.150 119.950 -0.163 0.000 2.126 93 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 93 F C 1.994 177.834 175.800 0.066 0.000 1.096 93 F CA 1.513 59.451 58.000 -0.103 0.000 1.255 93 F CB -0.522 38.287 39.000 -0.319 0.000 0.997 93 F HN 0.043 nan 8.300 nan 0.000 0.479 94 W N 1.276 122.655 121.300 0.131 0.000 2.378 94 W HA -0.115 4.545 4.660 -0.000 0.000 0.313 94 W C -0.238 176.301 176.519 0.033 0.000 1.197 94 W CA 0.722 58.078 57.345 0.017 0.000 1.304 94 W CB -2.075 27.392 29.460 0.012 0.000 1.148 94 W HN 0.006 nan 8.180 nan 0.000 0.494 95 P HA -0.054 nan 4.420 nan 0.000 0.241 95 P C -0.169 177.199 177.300 0.113 0.000 1.191 95 P CA 0.903 64.101 63.100 0.163 0.000 0.771 95 P CB -0.205 31.561 31.700 0.111 0.000 0.929 99 P HA 0.303 nan 4.420 nan 0.000 0.266 99 P C -2.519 174.741 177.300 -0.066 0.000 1.195 99 P CA -0.367 62.641 63.100 -0.154 0.000 0.768 99 P CB -0.264 31.380 31.700 -0.094 0.000 0.838 100 P HA -0.018 nan 4.420 nan 0.000 0.258 100 P C 0.980 178.291 177.300 0.018 0.000 1.172 100 P CA 1.654 64.776 63.100 0.037 0.000 0.762 100 P CB -0.151 31.668 31.700 0.197 0.000 0.764 101 G N 3.551 112.350 108.800 -0.003 0.000 3.638 101 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.196 101 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.196 101 G C 1.012 175.908 174.900 -0.007 0.000 1.315 101 G CA 0.163 45.265 45.100 0.002 0.000 0.944 101 G HN 0.516 nan 8.290 nan 0.000 0.434 102 K N 1.217 121.607 120.400 -0.017 0.000 2.323 102 K HA 0.410 4.730 4.320 -0.000 0.000 0.197 102 K C 1.205 177.785 176.600 -0.033 0.000 1.043 102 K CA 0.980 57.258 56.287 -0.014 0.000 0.997 102 K CB 0.172 32.667 32.500 -0.007 0.000 0.807 102 K HN 0.518 nan 8.250 nan 0.000 0.497 103 G N -0.507 108.250 108.800 -0.071 0.000 2.537 103 G HA2 0.574 4.533 3.960 -0.000 0.000 0.323 103 G HA3 0.574 4.533 3.960 -0.000 0.000 0.323 103 G C -0.301 174.529 174.900 -0.116 0.000 1.207 103 G CA -0.223 44.797 45.100 -0.132 0.000 0.976 103 G HN 0.383 nan 8.290 nan 0.000 0.487 104 G N -1.349 107.364 108.800 -0.146 0.000 2.548 104 G HA2 0.514 4.474 3.960 -0.000 0.000 0.208 104 G HA3 0.514 4.474 3.960 -0.000 0.000 0.208 104 G C 0.891 175.855 174.900 0.107 0.000 1.308 104 G CA 0.620 45.682 45.100 -0.064 0.000 0.924 104 G HN 2.825 nan 8.290 nan 0.000 0.540 105 G N -0.727 108.117 108.800 0.075 0.000 2.528 105 G HA2 0.150 4.110 3.960 -0.000 0.000 0.262 105 G HA3 0.150 4.110 3.960 -0.000 0.000 0.262 105 G C 0.029 174.915 174.900 -0.023 0.000 1.200 105 G CA 1.205 46.324 45.100 0.033 0.000 0.951 105 G HN 1.545 nan 8.290 nan 0.000 0.566 106 K N 1.267 121.503 120.400 -0.273 0.000 2.350 106 K HA 0.599 4.919 4.320 -0.000 0.000 0.241 106 K C -2.360 173.593 176.600 -1.079 0.000 0.994 106 K CA -1.487 54.315 56.287 -0.808 0.000 0.839 106 K CB 2.192 34.254 32.500 -0.729 0.000 1.244 106 K HN 0.505 nan 8.250 nan 0.000 0.443 107 P HA 0.197 nan 4.420 nan 0.000 0.273 107 P C -0.402 176.489 177.300 -0.681 0.000 1.250 107 P CA -0.217 61.996 63.100 -1.479 0.000 0.793 107 P CB 0.578 31.355 31.700 -1.538 0.000 1.011 108 G N -1.753 106.800 108.800 -0.412 0.000 2.761 108 G HA2 0.566 4.525 3.960 -0.000 0.000 0.296 108 G HA3 0.566 4.525 3.960 -0.000 0.000 0.296 108 G C -0.428 174.385 174.900 -0.145 0.000 1.416 108 G CA 0.168 45.124 45.100 -0.239 0.000 1.105 108 G HN 0.830 nan 8.290 nan 0.000 0.565 109 G N 1.847 110.574 108.800 -0.120 0.000 2.443 109 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.209 109 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.209 109 G C 0.909 175.767 174.900 -0.070 0.000 1.176 109 G CA 0.271 45.325 45.100 -0.076 0.000 1.074 109 G HN 0.785 nan 8.290 nan 0.000 0.577 110 K N -0.385 119.989 120.400 -0.043 0.000 2.147 110 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 110 K C 2.473 179.059 176.600 -0.024 0.000 1.049 110 K CA 1.632 57.904 56.287 -0.027 0.000 0.936 110 K CB -0.379 32.111 32.500 -0.016 0.000 0.722 110 K HN 0.468 nan 8.250 nan 0.000 0.446 111 I N 1.387 121.932 120.570 -0.042 0.000 2.202 111 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 111 I C 2.049 178.073 176.117 -0.156 0.000 1.091 111 I CA 1.341 62.606 61.300 -0.059 0.000 1.368 111 I CB -0.556 37.425 38.000 -0.031 0.000 1.058 111 I HN 0.099 nan 8.210 nan 0.000 0.410 112 A N 0.108 122.794 122.820 -0.224 0.000 1.940 112 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 112 A C 1.978 179.475 177.584 -0.144 0.000 1.176 112 A CA 2.154 54.030 52.037 -0.268 0.000 0.631 112 A CB -0.963 17.870 19.000 -0.279 0.000 0.814 112 A HN 0.537 nan 8.150 nan 0.000 0.446 113 D N 0.194 120.538 120.400 -0.095 0.000 2.084 113 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 113 D C 1.993 178.276 176.300 -0.029 0.000 0.990 113 D CA 1.156 55.121 54.000 -0.059 0.000 0.826 113 D CB -0.522 40.250 40.800 -0.046 0.000 0.971 113 D HN 0.433 nan 8.370 nan 0.000 0.453 114 L N 0.661 121.900 121.223 0.028 0.000 2.083 114 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 114 L C 2.596 179.611 176.870 0.242 0.000 1.083 114 L CA 0.516 55.441 54.840 0.142 0.000 0.752 114 L CB -0.275 41.975 42.059 0.318 0.000 0.899 114 L HN 0.029 nan 8.230 nan 0.000 0.433 115 I N 0.111 120.763 120.570 0.135 0.000 2.127 115 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 115 I C 2.250 178.548 176.117 0.301 0.000 1.075 115 I CA 1.429 62.825 61.300 0.160 0.000 1.334 115 I CB -0.438 37.439 38.000 -0.204 0.000 1.040 115 I HN 0.408 nan 8.210 nan 0.000 0.405 116 N N 0.872 119.644 118.700 0.120 0.000 2.166 116 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 116 N C 1.752 177.294 175.510 0.053 0.000 1.019 116 N CA 1.175 54.286 53.050 0.101 0.000 0.856 116 N CB -0.368 38.133 38.487 0.023 0.000 0.993 116 N HN 0.407 nan 8.380 nan 0.000 0.426 117 K N 0.393 120.754 120.400 -0.065 0.000 1.991 117 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 117 K C 1.450 177.869 176.600 -0.300 0.000 1.049 117 K CA 1.353 57.471 56.287 -0.282 0.000 0.932 117 K CB -0.145 32.010 32.500 -0.575 0.000 0.717 117 K HN 0.011 nan 8.250 nan 0.000 0.441 118 F N -0.832 119.148 119.950 0.051 0.000 2.615 118 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 118 F C 1.305 176.884 175.800 -0.367 0.000 1.124 118 F CA 0.464 58.373 58.000 -0.152 0.000 1.451 118 F CB 0.149 39.019 39.000 -0.217 0.000 1.103 118 F HN 0.003 nan 8.300 nan 0.000 0.569 119 F N -1.554 118.528 119.950 0.220 0.000 2.752 119 F HA 0.431 4.958 4.527 -0.000 0.000 0.310 119 F C 1.998 177.866 175.800 0.114 0.000 1.097 119 F CA 0.459 58.574 58.000 0.191 0.000 1.238 119 F CB 0.181 39.337 39.000 0.259 0.000 1.061 119 F HN -0.026 nan 8.300 nan 0.000 0.591 120 G N 0.536 109.470 108.800 0.224 0.000 2.284 120 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.230 120 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.230 120 G C 0.233 175.208 174.900 0.126 0.000 1.021 120 G CA 0.179 45.355 45.100 0.128 0.000 0.619 120 G HN 0.879 nan 8.290 nan 0.000 0.510 121 S N -1.797 114.015 115.700 0.186 0.000 2.622 121 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 121 S C 0.167 174.878 174.600 0.184 0.000 1.112 121 S CA 0.373 58.661 58.200 0.146 0.000 0.837 121 S CB 0.481 63.739 63.200 0.097 0.000 1.082 121 S HN 1.393 nan 8.310 nan 0.000 0.456 122 F N 2.144 122.095 119.950 0.002 0.000 2.134 122 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 122 F C 1.987 177.800 175.800 0.021 0.000 1.097 122 F CA 2.360 60.352 58.000 -0.012 0.000 1.264 122 F CB -0.662 38.268 39.000 -0.117 0.000 1.001 122 F HN 0.790 nan 8.300 nan 0.000 0.479 123 E N 0.495 120.631 120.200 -0.106 0.000 2.070 123 E HA -0.269 4.080 4.350 -0.000 0.000 0.197 123 E C 2.036 178.511 176.600 -0.207 0.000 1.004 123 E CA 1.829 58.094 56.400 -0.224 0.000 0.805 123 E CB -0.430 29.233 29.700 -0.062 0.000 0.744 123 E HN 0.265 nan 8.360 nan 0.000 0.451 124 K N 0.094 120.469 120.400 -0.041 0.000 2.217 124 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 124 K C 1.710 178.347 176.600 0.061 0.000 1.051 124 K CA 0.661 56.976 56.287 0.047 0.000 0.952 124 K CB -0.410 32.188 32.500 0.163 0.000 0.736 124 K HN 0.180 nan 8.250 nan 0.000 0.453 125 F N 1.406 121.233 119.950 -0.204 0.000 2.113 125 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 125 F C 1.934 177.559 175.800 -0.292 0.000 1.103 125 F CA 1.898 59.612 58.000 -0.475 0.000 1.248 125 F CB -0.424 38.164 39.000 -0.686 0.000 0.999 125 F HN 0.048 nan 8.300 nan 0.000 0.475 126 K N 0.465 120.373 120.400 -0.820 0.000 2.103 126 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 126 K C 2.256 178.640 176.600 -0.359 0.000 1.048 126 K CA 1.851 57.588 56.287 -0.916 0.000 0.930 126 K CB -0.429 31.295 32.500 -1.293 0.000 0.716 126 K HN 0.564 nan 8.250 nan 0.000 0.444 127 E N 0.479 120.523 120.200 -0.260 0.000 2.072 127 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 127 E C 1.947 178.529 176.600 -0.029 0.000 0.985 127 E CA 1.390 57.729 56.400 -0.102 0.000 0.801 127 E CB -0.012 29.648 29.700 -0.066 0.000 0.750 127 E HN 0.435 nan 8.360 nan 0.000 0.452 128 E N -0.500 119.696 120.200 -0.007 0.000 2.028 128 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 128 E C 1.896 178.522 176.600 0.044 0.000 0.988 128 E CA 1.051 57.494 56.400 0.073 0.000 0.799 128 E CB -0.253 29.595 29.700 0.247 0.000 0.755 128 E HN 0.326 nan 8.360 nan 0.000 0.447 129 F N 1.018 120.854 119.950 -0.190 0.000 2.095 129 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 129 F C 2.451 178.226 175.800 -0.041 0.000 1.104 129 F CA 1.760 59.672 58.000 -0.146 0.000 1.232 129 F CB -0.215 38.590 39.000 -0.325 0.000 0.987 129 F HN -0.009 nan 8.300 nan 0.000 0.475 130 S N -0.253 115.589 115.700 0.236 0.000 2.368 130 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 130 S C 1.888 176.473 174.600 -0.024 0.000 1.029 130 S CA 1.002 59.296 58.200 0.158 0.000 0.988 130 S CB -0.343 63.019 63.200 0.270 0.000 0.838 130 S HN 0.399 nan 8.310 nan 0.000 0.462 131 Q N 1.022 120.807 119.800 -0.024 0.000 2.124 131 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 131 Q C 2.443 178.386 176.000 -0.094 0.000 0.977 131 Q CA 1.462 57.236 55.803 -0.049 0.000 0.850 131 Q CB -0.690 28.033 28.738 -0.025 0.000 0.901 131 Q HN 0.572 nan 8.270 nan 0.000 0.429 132 A N 0.706 123.444 122.820 -0.136 0.000 1.873 132 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 132 A C 2.295 179.738 177.584 -0.236 0.000 1.186 132 A CA 1.871 53.799 52.037 -0.181 0.000 0.616 132 A CB -0.655 18.212 19.000 -0.222 0.000 0.823 132 A HN 0.361 nan 8.150 nan 0.000 0.442 133 A N -0.214 122.409 122.820 -0.328 0.000 1.930 133 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 133 A C 2.073 179.518 177.584 -0.230 0.000 1.175 133 A CA 1.708 53.542 52.037 -0.339 0.000 0.627 133 A CB -0.373 18.343 19.000 -0.473 0.000 0.815 133 A HN 0.530 nan 8.150 nan 0.000 0.443 134 K N -0.204 120.087 120.400 -0.181 0.000 2.288 134 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 134 K C 0.382 176.915 176.600 -0.113 0.000 1.048 134 K CA 0.851 57.055 56.287 -0.139 0.000 0.956 134 K CB 0.018 32.456 32.500 -0.103 0.000 0.746 134 K HN 0.360 nan 8.250 nan 0.000 0.461 135 N N 0.823 119.455 118.700 -0.114 0.000 2.238 135 N HA 0.047 4.787 4.740 -0.000 0.000 0.222 135 N C -0.683 174.764 175.510 -0.105 0.000 1.133 135 N CA 0.049 53.042 53.050 -0.094 0.000 0.854 135 N CB 0.932 39.373 38.487 -0.076 0.000 1.041 135 N HN -0.129 nan 8.380 nan 0.000 0.510 136 V N 1.633 121.471 119.914 -0.128 0.000 2.529 136 V HA -0.026 4.094 4.120 -0.000 0.000 0.292 136 V C 0.863 176.878 176.094 -0.131 0.000 1.028 136 V CA -0.132 62.086 62.300 -0.136 0.000 1.074 136 V CB 0.861 32.587 31.823 -0.162 0.000 0.958 136 V HN 0.206 nan 8.190 nan 0.000 0.481 137 E N 4.451 124.576 120.200 -0.125 0.000 2.129 137 E HA 0.481 4.830 4.350 -0.000 0.000 0.283 137 E C 0.710 177.212 176.600 -0.164 0.000 1.080 137 E CA 0.729 57.056 56.400 -0.122 0.000 0.867 137 E CB 0.246 29.885 29.700 -0.101 0.000 1.056 137 E HN 0.959 nan 8.360 nan 0.000 0.404 138 G N 2.341 111.034 108.800 -0.178 0.000 2.488 138 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.237 138 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.237 138 G C -0.293 174.393 174.900 -0.357 0.000 1.209 138 G CA -0.349 44.600 45.100 -0.251 0.000 0.929 138 G HN 1.060 nan 8.290 nan 0.000 0.578 139 V N -1.133 118.430 119.914 -0.585 0.000 2.612 139 V HA 1.016 5.136 4.120 -0.000 0.000 0.301 139 V C 0.868 176.461 176.094 -0.835 0.000 1.046 139 V CA 0.901 62.649 62.300 -0.920 0.000 0.946 139 V CB 0.826 31.603 31.823 -1.743 0.000 1.003 139 V HN 2.775 nan 8.190 nan 0.000 0.459 140 G N 1.977 110.402 108.800 -0.625 0.000 2.435 140 G HA2 0.509 4.469 3.960 -0.000 0.000 0.228 140 G HA3 0.509 4.469 3.960 -0.000 0.000 0.228 140 G C -2.392 172.435 174.900 -0.122 0.000 1.198 140 G CA -0.474 44.537 45.100 -0.149 0.000 0.948 140 G HN 0.838 nan 8.290 nan 0.000 0.487 141 W N -0.527 120.702 121.300 -0.119 0.000 3.075 141 W HA 0.784 5.443 4.660 -0.000 0.000 0.334 141 W C -0.124 176.232 176.519 -0.271 0.000 1.243 141 W CA -0.448 56.788 57.345 -0.182 0.000 1.170 141 W CB 1.996 31.365 29.460 -0.151 0.000 1.452 141 W HN 0.959 nan 8.180 nan 0.000 0.572 142 A N 2.693 125.429 122.820 -0.140 0.000 2.331 142 A HA 0.924 5.243 4.320 -0.000 0.000 0.320 142 A C -0.919 176.512 177.584 -0.256 0.000 1.138 142 A CA -0.750 51.032 52.037 -0.425 0.000 0.790 142 A CB 0.495 18.919 19.000 -0.960 0.000 1.206 142 A HN 0.753 nan 8.150 nan 0.000 0.470 143 I N -0.142 120.387 120.570 -0.067 0.000 2.828 143 I HA 0.796 4.966 4.170 -0.000 0.000 0.302 143 I C -1.478 174.885 176.117 0.409 0.000 1.101 143 I CA -1.249 60.193 61.300 0.237 0.000 1.031 143 I CB 2.076 40.163 38.000 0.144 0.000 1.231 143 I HN 0.479 nan 8.210 nan 0.000 0.427 144 L N 6.335 127.883 121.223 0.542 0.000 2.298 144 L HA 0.758 5.097 4.340 -0.000 0.000 0.284 144 L C -0.481 176.591 176.870 0.336 0.000 1.013 144 L CA -0.373 54.778 54.840 0.518 0.000 0.824 144 L CB 1.397 43.806 42.059 0.584 0.000 1.221 144 L HN 0.661 nan 8.230 nan 0.000 0.418 145 V N 2.881 122.959 119.914 0.274 0.000 3.113 145 V HA 0.605 4.725 4.120 -0.000 0.000 0.316 145 V C -1.428 174.794 176.094 0.214 0.000 1.125 145 V CA -0.884 61.543 62.300 0.211 0.000 1.026 145 V CB 1.738 33.649 31.823 0.147 0.000 1.080 145 V HN 0.723 nan 8.190 nan 0.000 0.444 146 Y N 1.320 121.657 120.300 0.062 0.000 2.342 146 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 146 Y C 0.110 176.011 175.900 0.001 0.000 0.965 146 Y CA -0.617 57.497 58.100 0.023 0.000 1.159 146 Y CB 1.290 39.774 38.460 0.039 0.000 1.157 146 Y HN 0.905 nan 8.280 nan 0.000 0.486 147 E N 8.759 128.666 120.200 -0.488 0.000 2.105 147 E HA 0.208 4.558 4.350 -0.000 0.000 0.285 147 E C -2.189 174.080 176.600 -0.553 0.000 1.055 147 E CA -2.251 53.923 56.400 -0.377 0.000 0.843 147 E CB 1.606 31.134 29.700 -0.286 0.000 1.067 147 E HN 0.534 nan 8.360 nan 0.000 0.398 148 P HA -0.155 nan 4.420 nan 0.000 0.215 148 P C 1.500 178.736 177.300 -0.106 0.000 1.157 148 P CA 0.440 63.460 63.100 -0.134 0.000 0.868 148 P CB 0.213 31.917 31.700 0.006 0.000 0.788 149 L N 0.001 121.170 121.223 -0.090 0.000 1.971 149 L HA -0.169 4.170 4.340 -0.000 0.000 0.215 149 L C 1.506 178.337 176.870 -0.066 0.000 1.072 149 L CA 2.107 56.912 54.840 -0.059 0.000 0.758 149 L CB -1.102 40.927 42.059 -0.050 0.000 0.889 149 L HN -0.076 nan 8.230 nan 0.000 0.433 150 E N 0.161 120.298 120.200 -0.106 0.000 2.496 150 E HA 0.085 4.434 4.350 -0.000 0.000 0.200 150 E C -0.521 176.007 176.600 -0.120 0.000 1.016 150 E CA -0.082 56.267 56.400 -0.085 0.000 0.962 150 E CB -0.052 29.605 29.700 -0.072 0.000 1.071 150 E HN 0.494 nan 8.360 nan 0.000 0.457 151 E N 1.669 121.746 120.200 -0.205 0.000 2.173 151 E HA -0.264 4.086 4.350 -0.000 0.000 0.160 151 E C 0.090 176.527 176.600 -0.272 0.000 1.581 151 E CA 0.577 56.805 56.400 -0.286 0.000 0.618 151 E CB -1.356 28.383 29.700 0.065 0.000 1.049 151 E HN 0.440 nan 8.360 nan 0.000 0.311 152 Q N 0.056 119.489 119.800 -0.612 0.000 2.534 152 Q HA 0.634 4.974 4.340 -0.000 0.000 0.290 152 Q C -0.973 174.528 176.000 -0.832 0.000 0.991 152 Q CA -1.094 54.172 55.803 -0.896 0.000 0.783 152 Q CB 1.184 29.446 28.738 -0.794 0.000 1.470 152 Q HN 0.212 nan 8.270 nan 0.000 0.406 153 L N 1.259 121.832 121.223 -1.083 0.000 2.418 153 L HA 0.588 4.927 4.340 -0.000 0.000 0.265 153 L C -0.443 176.303 176.870 -0.206 0.000 1.143 153 L CA -0.608 54.052 54.840 -0.299 0.000 0.809 153 L CB 0.661 42.786 42.059 0.111 0.000 1.124 153 L HN 0.526 nan 8.230 nan 0.000 0.456 154 L N 3.207 124.468 121.223 0.064 0.000 2.513 154 L HA 0.491 4.830 4.340 -0.000 0.000 0.261 154 L C -0.987 176.044 176.870 0.269 0.000 0.945 154 L CA -0.400 54.502 54.840 0.103 0.000 0.848 154 L CB 2.779 44.837 42.059 -0.002 0.000 1.334 154 L HN 0.471 nan 8.230 nan 0.000 0.407 155 I N 3.727 124.486 120.570 0.315 0.000 2.339 155 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 155 I C -0.646 175.554 176.117 0.138 0.000 0.994 155 I CA -0.359 61.133 61.300 0.320 0.000 1.191 155 I CB 1.512 39.758 38.000 0.411 0.000 1.343 155 I HN 0.346 nan 8.210 nan 0.000 0.458 156 L N 5.845 127.113 121.223 0.075 0.000 2.333 156 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 156 L C -0.479 176.348 176.870 -0.070 0.000 1.014 156 L CA -0.802 54.036 54.840 -0.004 0.000 0.820 156 L CB 2.111 44.163 42.059 -0.011 0.000 1.352 156 L HN 0.505 nan 8.230 nan 0.000 0.421 157 Q N 1.635 121.381 119.800 -0.091 0.000 2.245 157 Q HA 0.585 4.924 4.340 -0.000 0.000 0.256 157 Q C -1.247 174.676 176.000 -0.127 0.000 0.942 157 Q CA -0.712 55.023 55.803 -0.115 0.000 0.896 157 Q CB 2.546 31.220 28.738 -0.107 0.000 1.272 157 Q HN 0.289 nan 8.270 nan 0.000 0.442 158 I N 2.006 122.513 120.570 -0.106 0.000 2.498 158 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 158 I C -0.294 175.810 176.117 -0.022 0.000 1.032 158 I CA -0.473 60.748 61.300 -0.133 0.000 1.073 158 I CB 1.847 39.724 38.000 -0.204 0.000 1.251 158 I HN 0.614 nan 8.210 nan 0.000 0.426 159 E N 5.685 125.858 120.200 -0.046 0.000 2.204 159 E HA 0.443 4.793 4.350 -0.000 0.000 0.276 159 E C -0.237 176.373 176.600 0.017 0.000 0.974 159 E CA -0.602 55.761 56.400 -0.061 0.000 0.815 159 E CB 1.932 31.574 29.700 -0.096 0.000 1.119 159 E HN 0.401 nan 8.360 nan 0.000 0.393 160 K N 0.466 120.837 120.400 -0.048 0.000 1.941 160 K HA -0.323 3.997 4.320 -0.000 0.000 0.187 160 K C 0.623 177.457 176.600 0.388 0.000 1.490 160 K CA 1.763 58.147 56.287 0.162 0.000 0.446 160 K CB -0.737 31.931 32.500 0.281 0.000 0.688 160 K HN 0.751 nan 8.250 nan 0.000 0.803 161 H N 0.344 119.690 119.070 0.460 0.000 3.170 161 H HA 0.125 4.681 4.556 -0.000 0.000 0.264 161 H C 0.818 176.186 175.328 0.066 0.000 1.113 161 H CA 0.349 56.491 56.048 0.156 0.000 1.194 161 H CB 0.237 29.839 29.762 -0.267 0.000 1.553 161 H HN 0.472 nan 8.280 nan 0.000 0.538 162 N N 0.686 119.521 118.700 0.224 0.000 2.194 162 N HA 0.091 4.831 4.740 -0.000 0.000 0.231 162 N C -0.314 175.284 175.510 0.145 0.000 1.247 162 N CA -0.025 53.155 53.050 0.217 0.000 0.884 162 N CB 0.554 39.156 38.487 0.192 0.000 1.146 162 N HN 0.189 nan 8.380 nan 0.000 0.516 166 A N 1.536 124.431 122.820 0.125 0.000 2.269 166 A HA 0.649 4.968 4.320 -0.000 0.000 0.302 166 A C 0.523 178.134 177.584 0.045 0.000 1.266 166 A CA 0.114 52.185 52.037 0.056 0.000 0.894 166 A CB 0.106 19.125 19.000 0.030 0.000 1.147 166 A HN 0.754 nan 8.150 nan 0.000 0.537 167 A N 3.358 126.195 122.820 0.029 0.000 2.584 167 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 167 A C 0.873 178.462 177.584 0.008 0.000 1.043 167 A CA 0.971 53.017 52.037 0.015 0.000 0.756 167 A CB -0.252 18.755 19.000 0.012 0.000 0.963 167 A HN 1.101 nan 8.150 nan 0.000 0.511 168 D N -1.042 119.360 120.400 0.003 0.000 2.394 168 D HA -0.214 4.425 4.640 -0.000 0.000 0.169 168 D C 0.633 176.945 176.300 0.020 0.000 1.214 168 D CA 2.056 56.062 54.000 0.009 0.000 1.131 168 D CB -1.903 38.904 40.800 0.013 0.000 1.157 168 D HN 1.367 nan 8.370 nan 0.000 0.455 169 A N 0.732 123.564 122.820 0.020 0.000 2.520 169 A HA 0.269 4.589 4.320 -0.000 0.000 0.235 169 A C 0.571 178.189 177.584 0.057 0.000 1.065 169 A CA 0.467 52.529 52.037 0.041 0.000 0.764 169 A CB 0.394 19.418 19.000 0.040 0.000 1.002 169 A HN 0.041 nan 8.150 nan 0.000 0.502 170 Q N 1.248 121.114 119.800 0.110 0.000 2.314 170 Q HA 0.369 4.709 4.340 -0.000 0.000 0.259 170 Q C -0.631 175.439 176.000 0.115 0.000 0.951 170 Q CA -0.482 55.382 55.803 0.102 0.000 0.909 170 Q CB 1.454 30.269 28.738 0.129 0.000 1.236 170 Q HN 0.450 nan 8.270 nan 0.000 0.444 171 V N 5.058 125.013 119.914 0.069 0.000 2.470 171 V HA 0.035 4.155 4.120 -0.000 0.000 0.276 171 V C 1.463 177.621 176.094 0.106 0.000 1.040 171 V CA 0.334 62.688 62.300 0.089 0.000 1.008 171 V CB 0.218 32.056 31.823 0.024 0.000 0.990 171 V HN 0.726 nan 8.190 nan 0.000 0.477 172 L N 4.697 126.016 121.223 0.160 0.000 2.286 172 L HA 0.355 4.695 4.340 -0.000 0.000 0.203 172 L C 0.191 177.158 176.870 0.162 0.000 1.068 172 L CA 0.654 55.589 54.840 0.158 0.000 0.811 172 L CB 0.220 42.396 42.059 0.195 0.000 0.989 172 L HN 0.473 nan 8.230 nan 0.000 0.467 173 L N 0.002 121.357 121.223 0.220 0.000 2.493 173 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 173 L C -1.307 175.783 176.870 0.367 0.000 0.954 173 L CA -0.454 54.529 54.840 0.238 0.000 0.844 173 L CB 1.769 43.927 42.059 0.165 0.000 1.302 173 L HN -0.074 nan 8.230 nan 0.000 0.405 174 A N 4.407 127.459 122.820 0.388 0.000 2.356 174 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 174 A C -1.933 175.920 177.584 0.448 0.000 1.075 174 A CA -0.484 51.793 52.037 0.399 0.000 0.746 174 A CB 1.489 20.618 19.000 0.215 0.000 1.221 174 A HN 0.811 nan 8.150 nan 0.000 0.443 175 L N 2.073 123.393 121.223 0.162 0.000 2.319 175 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 175 L C -0.685 175.960 176.870 -0.375 0.000 1.005 175 L CA -0.329 54.281 54.840 -0.385 0.000 0.828 175 L CB 1.437 42.877 42.059 -1.032 0.000 1.227 175 L HN 0.672 nan 8.230 nan 0.000 0.415 176 D N 3.638 123.564 120.400 -0.789 0.000 2.343 176 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 176 D C 0.372 176.323 176.300 -0.581 0.000 1.187 176 D CA 0.040 53.207 54.000 -1.388 0.000 0.875 176 D CB 1.355 41.020 40.800 -1.891 0.000 1.136 176 D HN 0.442 nan 8.370 nan 0.000 0.469 177 V N 3.333 122.935 119.914 -0.520 0.000 3.214 177 V HA 0.193 4.313 4.120 -0.000 0.000 0.330 177 V C 0.279 176.301 176.094 -0.121 0.000 1.403 177 V CA -0.893 61.315 62.300 -0.152 0.000 1.143 177 V CB -1.063 30.649 31.823 -0.185 0.000 1.098 177 V HN 0.407 nan 8.190 nan 0.000 0.463 178 W N 1.447 122.411 121.300 -0.561 0.000 2.170 178 W HA 0.295 4.955 4.660 -0.000 0.000 0.336 178 W C 1.541 177.608 176.519 -0.753 0.000 1.283 178 W CA -0.265 56.679 57.345 -0.668 0.000 1.224 178 W CB 0.444 29.279 29.460 -1.042 0.000 1.132 178 W HN 0.173 nan 8.180 nan 0.000 0.571 179 E N 0.440 120.304 120.200 -0.559 0.000 2.204 179 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 179 E C 1.838 178.014 176.600 -0.706 0.000 0.990 179 E CA 1.513 57.394 56.400 -0.865 0.000 0.821 179 E CB -0.233 29.182 29.700 -0.474 0.000 0.750 179 E HN 0.665 nan 8.360 nan 0.000 0.477 180 H N -0.854 117.982 119.070 -0.390 0.000 2.545 180 H HA 0.185 4.741 4.556 -0.000 0.000 0.282 180 H C 1.652 176.673 175.328 -0.511 0.000 1.020 180 H CA 0.578 56.374 56.048 -0.421 0.000 1.243 180 H CB 0.056 29.407 29.762 -0.685 0.000 1.377 180 H HN 0.087 nan 8.280 nan 0.000 0.581 181 A N 0.547 123.149 122.820 -0.363 0.000 2.238 181 A HA 0.036 4.355 4.320 -0.000 0.000 0.208 181 A C 1.109 178.540 177.584 -0.255 0.000 1.177 181 A CA 0.537 52.413 52.037 -0.268 0.000 0.804 181 A CB -0.491 18.420 19.000 -0.148 0.000 0.823 181 A HN 0.778 nan 8.150 nan 0.000 0.482 182 Y N -7.838 112.271 120.300 -0.318 0.000 2.551 182 Y HA 0.207 4.757 4.550 -0.000 0.000 0.297 182 Y C 1.287 177.188 175.900 0.001 0.000 0.968 182 Y CA -0.455 57.459 58.100 -0.308 0.000 1.039 182 Y CB -0.380 37.494 38.460 -0.977 0.000 1.418 182 Y HN -0.034 nan 8.280 nan 0.000 0.589 183 Y N 2.000 122.119 120.300 -0.302 0.000 2.241 183 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 183 Y C 2.035 177.959 175.900 0.039 0.000 1.166 183 Y CA 2.350 60.406 58.100 -0.074 0.000 1.203 183 Y CB -0.122 38.204 38.460 -0.223 0.000 0.977 183 Y HN 0.281 nan 8.280 nan 0.000 0.529 184 L N -0.688 120.639 121.223 0.174 0.000 2.046 184 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 184 L C 2.550 179.451 176.870 0.052 0.000 1.077 184 L CA 1.874 56.789 54.840 0.126 0.000 0.747 184 L CB -0.471 41.652 42.059 0.107 0.000 0.896 184 L HN 0.265 nan 8.230 nan 0.000 0.432 185 Q N -1.014 118.815 119.800 0.050 0.000 2.107 185 Q HA -0.110 4.229 4.340 -0.000 0.000 0.195 185 Q C 1.692 177.561 176.000 -0.217 0.000 0.964 185 Q CA 1.106 56.852 55.803 -0.096 0.000 0.833 185 Q CB 0.166 28.833 28.738 -0.119 0.000 0.910 185 Q HN 0.461 nan 8.270 nan 0.000 0.465 186 Y N 0.207 120.525 120.300 0.030 0.000 2.457 186 Y HA 0.173 4.723 4.550 -0.000 0.000 0.263 186 Y C 0.563 176.373 175.900 -0.150 0.000 1.164 186 Y CA -0.176 57.921 58.100 -0.005 0.000 1.274 186 Y CB 0.512 39.002 38.460 0.050 0.000 1.097 186 Y HN 0.022 nan 8.280 nan 0.000 0.523 187 K N 0.349 120.599 120.400 -0.250 0.000 1.939 187 K HA -0.340 3.980 4.320 -0.000 0.000 0.165 187 K C 1.157 177.212 176.600 -0.908 0.000 1.508 187 K CA 1.798 57.530 56.287 -0.925 0.000 0.525 187 K CB -1.314 30.925 32.500 -0.436 0.000 0.615 187 K HN 0.428 nan 8.250 nan 0.000 0.888 188 N N 1.306 119.697 118.700 -0.515 0.000 2.381 188 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 188 N C 0.064 175.588 175.510 0.023 0.000 1.025 188 N CA 1.357 54.379 53.050 -0.047 0.000 0.888 188 N CB -0.266 38.254 38.487 0.055 0.000 0.965 188 N HN 0.457 nan 8.380 nan 0.000 0.438 189 D N 1.667 122.059 120.400 -0.013 0.000 2.541 189 D HA 0.015 4.655 4.640 -0.000 0.000 0.231 189 D C 1.262 177.470 176.300 -0.153 0.000 1.163 189 D CA -0.143 53.847 54.000 -0.016 0.000 1.077 189 D CB 0.029 40.865 40.800 0.060 0.000 1.110 189 D HN 0.241 nan 8.370 nan 0.000 0.499 190 R N 1.703 122.037 120.500 -0.278 0.000 2.096 190 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 190 R C 1.944 178.031 176.300 -0.355 0.000 1.127 190 R CA 1.506 57.245 56.100 -0.602 0.000 0.968 190 R CB -0.260 29.796 30.300 -0.407 0.000 0.861 190 R HN 0.410 nan 8.270 nan 0.000 0.440 191 G N -0.366 108.319 108.800 -0.191 0.000 2.442 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 191 G C 1.410 176.251 174.900 -0.098 0.000 1.141 191 G CA 0.944 45.972 45.100 -0.120 0.000 0.763 191 G HN 0.350 nan 8.290 nan 0.000 0.554 192 S N -0.622 115.031 115.700 -0.078 0.000 2.406 192 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 192 S C 1.901 176.368 174.600 -0.221 0.000 1.020 192 S CA 0.920 59.119 58.200 -0.002 0.000 0.965 192 S CB -0.301 63.022 63.200 0.206 0.000 0.798 192 S HN 0.567 nan 8.310 nan 0.000 0.488 193 Y N 2.382 122.222 120.300 -0.766 0.000 2.163 193 Y HA -0.068 4.481 4.550 -0.000 0.000 0.288 193 Y C 2.065 177.735 175.900 -0.384 0.000 1.136 193 Y CA 0.873 58.341 58.100 -1.053 0.000 1.147 193 Y CB -0.770 37.028 38.460 -1.104 0.000 0.987 193 Y HN 0.019 nan 8.280 nan 0.000 0.509 194 V N 0.923 120.522 119.914 -0.526 0.000 2.407 194 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 194 V C 2.014 178.066 176.094 -0.069 0.000 1.055 194 V CA 2.255 64.290 62.300 -0.441 0.000 1.049 194 V CB -0.643 31.021 31.823 -0.265 0.000 0.662 194 V HN 0.383 nan 8.190 nan 0.000 0.455 195 D N -0.096 120.341 120.400 0.061 0.000 2.103 195 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 195 D C 2.030 178.520 176.300 0.317 0.000 0.978 195 D CA 1.021 55.193 54.000 0.287 0.000 0.829 195 D CB -0.432 40.476 40.800 0.180 0.000 0.981 195 D HN 0.287 nan 8.370 nan 0.000 0.464 196 N N -0.301 118.519 118.700 0.199 0.000 2.453 196 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 196 N C 1.351 176.965 175.510 0.174 0.000 1.041 196 N CA 0.245 53.456 53.050 0.269 0.000 0.900 196 N CB -0.175 38.581 38.487 0.449 0.000 0.961 196 N HN 0.301 nan 8.380 nan 0.000 0.443 197 W N -0.060 121.155 121.300 -0.142 0.000 2.388 197 W HA -0.086 4.574 4.660 -0.000 0.000 0.294 197 W C 1.148 177.520 176.519 -0.246 0.000 1.212 197 W CA 0.884 58.070 57.345 -0.266 0.000 1.271 197 W CB -0.710 28.428 29.460 -0.537 0.000 1.126 197 W HN 0.080 nan 8.180 nan 0.000 0.535 198 W N 0.855 122.043 121.300 -0.187 0.000 2.359 198 W HA -0.189 4.471 4.660 -0.000 0.000 0.275 198 W C 1.940 178.200 176.519 -0.431 0.000 1.217 198 W CA 1.656 58.770 57.345 -0.385 0.000 1.196 198 W CB -1.151 28.292 29.460 -0.028 0.000 1.129 198 W HN -0.036 nan 8.180 nan 0.000 0.566 199 N N -0.264 118.284 118.700 -0.253 0.000 2.364 199 N HA -0.114 4.625 4.740 -0.000 0.000 0.183 199 N C 1.290 176.507 175.510 -0.489 0.000 1.022 199 N CA 1.461 54.239 53.050 -0.453 0.000 0.883 199 N CB -0.120 37.741 38.487 -1.044 0.000 0.965 199 N HN 0.107 nan 8.380 nan 0.000 0.438 200 V N -3.142 116.446 119.914 -0.542 0.000 3.276 200 V HA 0.307 4.427 4.120 -0.000 0.000 0.319 200 V C 0.281 176.033 176.094 -0.569 0.000 1.427 200 V CA -0.454 61.573 62.300 -0.454 0.000 1.102 200 V CB -0.151 31.482 31.823 -0.316 0.000 1.020 200 V HN -0.198 nan 8.190 nan 0.000 0.456 201 V N 2.731 122.176 119.914 -0.783 0.000 2.485 201 V HA 0.052 4.172 4.120 -0.000 0.000 0.287 201 V C 0.935 176.605 176.094 -0.707 0.000 1.022 201 V CA 0.519 62.228 62.300 -0.985 0.000 1.067 201 V CB 0.205 31.183 31.823 -1.407 0.000 0.967 201 V HN 0.746 nan 8.190 nan 0.000 0.479 202 N N 4.201 122.605 118.700 -0.494 0.000 2.895 202 N HA 0.070 4.809 4.740 -0.000 0.000 0.277 202 N C 0.805 176.200 175.510 -0.193 0.000 1.185 202 N CA -0.329 52.574 53.050 -0.245 0.000 1.106 202 N CB 0.094 38.513 38.487 -0.115 0.000 1.422 202 N HN 0.777 nan 8.380 nan 0.000 0.521 203 W N 1.153 122.407 121.300 -0.078 0.000 2.359 203 W HA -0.161 4.498 4.660 -0.000 0.000 0.275 203 W C 1.540 178.031 176.519 -0.048 0.000 1.217 203 W CA 0.042 57.347 57.345 -0.066 0.000 1.196 203 W CB 0.234 29.637 29.460 -0.095 0.000 1.129 203 W HN 0.521 nan 8.180 nan 0.000 0.566 204 D N -0.369 120.129 120.400 0.162 0.000 2.183 204 D HA -0.164 4.475 4.640 -0.000 0.000 0.203 204 D C 1.374 177.719 176.300 0.075 0.000 0.969 204 D CA 1.627 55.686 54.000 0.098 0.000 0.842 204 D CB -0.376 40.460 40.800 0.060 0.000 0.957 204 D HN 0.295 nan 8.370 nan 0.000 0.484 205 D N 0.514 120.947 120.400 0.055 0.000 2.123 205 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 205 D C 1.991 178.328 176.300 0.062 0.000 0.976 205 D CA 0.640 54.666 54.000 0.044 0.000 0.831 205 D CB 0.208 41.021 40.800 0.022 0.000 0.974 205 D HN -0.121 nan 8.370 nan 0.000 0.469 206 V N 0.307 120.272 119.914 0.085 0.000 2.913 206 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 206 V C 2.162 178.345 176.094 0.149 0.000 1.098 206 V CA 1.626 64.008 62.300 0.137 0.000 1.121 206 V CB -0.507 31.450 31.823 0.223 0.000 0.714 206 V HN 0.254 nan 8.190 nan 0.000 0.487 207 E N 0.726 121.004 120.200 0.130 0.000 2.086 207 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 207 E C 2.358 178.983 176.600 0.042 0.000 0.975 207 E CA 1.010 57.458 56.400 0.080 0.000 0.813 207 E CB -0.169 29.570 29.700 0.065 0.000 0.768 207 E HN 0.438 nan 8.360 nan 0.000 0.457 208 R N 0.133 120.658 120.500 0.041 0.000 2.091 208 R HA -0.068 4.271 4.340 -0.000 0.000 0.238 208 R C 2.563 178.872 176.300 0.015 0.000 1.136 208 R CA 1.724 57.837 56.100 0.023 0.000 0.959 208 R CB -0.297 30.019 30.300 0.026 0.000 0.856 208 R HN 0.146 nan 8.270 nan 0.000 0.437 209 R N 0.344 120.861 120.500 0.028 0.000 2.081 209 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 209 R C 2.302 178.597 176.300 -0.009 0.000 1.131 209 R CA 1.062 57.175 56.100 0.021 0.000 0.960 209 R CB -0.441 29.887 30.300 0.047 0.000 0.856 209 R HN 0.107 nan 8.270 nan 0.000 0.436 210 L N 1.211 122.432 121.223 -0.002 0.000 2.131 210 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 210 L C 2.079 178.881 176.870 -0.115 0.000 1.092 210 L CA 1.735 56.539 54.840 -0.060 0.000 0.759 210 L CB -0.394 41.663 42.059 -0.004 0.000 0.903 210 L HN 0.098 nan 8.230 nan 0.000 0.435 211 Q N 0.256 120.021 119.800 -0.060 0.000 2.030 211 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 211 Q C 2.213 178.166 176.000 -0.078 0.000 0.986 211 Q CA 2.054 57.822 55.803 -0.058 0.000 0.843 211 Q CB -0.352 28.370 28.738 -0.027 0.000 0.904 211 Q HN 0.596 nan 8.270 nan 0.000 0.420 212 K N 0.350 120.712 120.400 -0.063 0.000 1.985 212 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 212 K C 2.173 178.711 176.600 -0.102 0.000 1.047 212 K CA 1.140 57.393 56.287 -0.056 0.000 0.932 212 K CB -0.332 32.153 32.500 -0.026 0.000 0.716 212 K HN 0.152 nan 8.250 nan 0.000 0.439 213 A N 1.963 124.687 122.820 -0.160 0.000 1.958 213 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 213 A C 2.195 179.444 177.584 -0.558 0.000 1.178 213 A CA 1.508 53.366 52.037 -0.298 0.000 0.642 213 A CB -0.889 17.882 19.000 -0.382 0.000 0.816 213 A HN 0.210 nan 8.150 nan 0.000 0.453 214 L N -0.769 120.146 121.223 -0.513 0.000 2.127 214 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 214 L C 2.114 178.918 176.870 -0.109 0.000 1.089 214 L CA 1.544 56.172 54.840 -0.352 0.000 0.757 214 L CB -0.429 41.518 42.059 -0.187 0.000 0.899 214 L HN 0.607 nan 8.230 nan 0.000 0.434 215 N N -0.263 118.391 118.700 -0.076 0.000 2.276 215 N HA 0.026 4.766 4.740 -0.000 0.000 0.212 215 N C 0.860 176.382 175.510 0.020 0.000 1.127 215 N CA 0.482 53.526 53.050 -0.011 0.000 0.834 215 N CB 0.318 38.798 38.487 -0.012 0.000 1.014 215 N HN 0.313 nan 8.380 nan 0.000 0.491 216 G N 1.381 110.206 108.800 0.042 0.000 2.221 216 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.265 216 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.265 216 G C -0.348 174.587 174.900 0.060 0.000 1.041 216 G CA 0.164 45.320 45.100 0.093 0.000 0.807 216 G HN 0.492 nan 8.290 nan 0.000 0.502 217 Q N -1.222 118.595 119.800 0.029 0.000 2.241 217 Q HA 0.714 5.053 4.340 -0.000 0.000 0.262 217 Q C 0.711 176.729 176.000 0.029 0.000 1.014 217 Q CA -1.054 54.763 55.803 0.023 0.000 0.885 217 Q CB 1.708 30.449 28.738 0.005 0.000 1.311 217 Q HN 0.392 nan 8.270 nan 0.000 0.461 218 I N 0.913 121.500 120.570 0.027 0.000 2.638 218 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 218 I C 0.012 176.140 176.117 0.017 0.000 1.088 218 I CA -0.109 61.208 61.300 0.027 0.000 1.397 218 I CB 0.955 38.969 38.000 0.022 0.000 1.414 218 I HN 0.630 nan 8.210 nan 0.000 0.566 219 A N 7.513 130.344 122.820 0.018 0.000 3.165 219 A HA 0.519 4.839 4.320 -0.000 0.000 0.331 219 A C 0.053 177.644 177.584 0.012 0.000 1.034 219 A CA -0.237 51.808 52.037 0.013 0.000 0.906 219 A CB -0.147 18.862 19.000 0.015 0.000 1.054 219 A HN 0.761 nan 8.150 nan 0.000 0.484 220 L N -0.373 120.856 121.223 0.011 0.000 3.358 220 L HA 0.301 4.641 4.340 -0.000 0.000 0.301 220 L C 0.850 177.730 176.870 0.017 0.000 1.276 220 L CA 0.023 54.867 54.840 0.008 0.000 1.028 220 L CB 0.413 42.473 42.059 0.000 0.000 1.421 220 L HN 0.382 nan 8.230 nan 0.000 0.604 221 K N -0.642 119.769 120.400 0.019 0.000 2.494 221 K HA 0.400 4.720 4.320 -0.000 0.000 0.201 221 K C 0.226 176.839 176.600 0.022 0.000 1.338 221 K CA 0.294 56.594 56.287 0.021 0.000 0.935 221 K CB 1.401 33.912 32.500 0.019 0.000 1.514 221 K HN -0.021 nan 8.250 nan 0.000 0.490 222 L N 0.000 121.234 121.223 0.019 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.851 54.840 0.019 0.000 0.813 222 L CB 0.000 42.068 42.059 0.014 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502