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 2ppy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAVETKKQYL TVFKEDGIAE IHLHINKSNS YDLEFYKEFN AAIDDIRFDP DATA SEQUENCE DIKVVIVXSD VPKFFSAGAD INFLRSADPR FKTQFCLFCN ETLDKIARSP DATA SEQUENCE QVYIACLEGH TVGGGLEXAL ACDLRFXGDE AGKIGLPEVS LGVLAGTGGT DATA SEQUENCE QRLARLIGYS RALDXNITGE TITPQEALEI GLVNRVFPQA ETRERTREYA DATA SEQUENCE RKLANSATYA VSNIKLAIXN GKEXPLNVAI RYEGELQNLL FRSEDAKEGL DATA SEQUENCE SAFLEKRQPN WKGI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.034 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 A N 3.378 126.220 122.820 0.037 0.000 2.302 3 A HA 0.668 4.989 4.320 0.001 0.000 0.295 3 A C 0.316 177.945 177.584 0.075 0.000 1.235 3 A CA -0.112 51.958 52.037 0.054 0.000 0.876 3 A CB 0.076 19.101 19.000 0.042 0.000 1.133 3 A HN 1.137 nan 8.150 nan 0.000 0.533 4 V N 1.008 120.975 119.914 0.087 0.000 2.644 4 V HA 0.715 4.835 4.120 0.001 0.000 0.295 4 V C -0.336 175.846 176.094 0.146 0.000 1.053 4 V CA -0.578 61.777 62.300 0.092 0.000 0.987 4 V CB 1.019 32.881 31.823 0.064 0.000 1.006 4 V HN 0.854 nan 8.190 nan 0.000 0.472 5 E N 1.702 121.980 120.200 0.130 0.000 2.263 5 E HA 0.537 4.887 4.350 0.001 0.000 0.268 5 E C -1.029 175.568 176.600 -0.005 0.000 0.884 5 E CA -0.534 55.943 56.400 0.127 0.000 0.766 5 E CB 2.227 32.119 29.700 0.320 0.000 1.196 5 E HN 0.842 nan 8.360 nan 0.000 0.416 6 T N 2.277 116.768 114.554 -0.106 0.000 2.824 6 T HA 0.508 4.859 4.350 0.001 0.000 0.282 6 T C -1.231 173.389 174.700 -0.133 0.000 0.993 6 T CA -0.613 61.438 62.100 -0.082 0.000 0.967 6 T CB 0.601 69.440 68.868 -0.048 0.000 0.960 6 T HN 0.366 nan 8.240 nan 0.000 0.441 7 K N 3.267 123.626 120.400 -0.068 0.000 2.395 7 K HA 0.731 5.052 4.320 0.001 0.000 0.247 7 K C -0.501 176.115 176.600 0.026 0.000 0.973 7 K CA -1.111 55.157 56.287 -0.032 0.000 0.828 7 K CB 2.609 35.094 32.500 -0.026 0.000 1.272 7 K HN 0.416 nan 8.250 nan 0.000 0.439 8 K N 0.316 120.769 120.400 0.088 0.000 2.054 8 K HA 0.139 4.459 4.320 0.001 0.000 0.248 8 K C 0.495 177.192 176.600 0.161 0.000 1.019 8 K CA -0.629 55.722 56.287 0.105 0.000 0.855 8 K CB 1.259 33.830 32.500 0.118 0.000 1.473 8 K HN 0.697 nan 8.250 nan 0.000 0.483 9 Q N -0.630 119.237 119.800 0.111 0.000 2.339 9 Q HA 0.044 4.384 4.340 0.001 0.000 0.205 9 Q C 1.071 177.081 176.000 0.017 0.000 0.925 9 Q CA 1.083 56.894 55.803 0.014 0.000 0.898 9 Q CB 0.097 28.718 28.738 -0.196 0.000 1.013 9 Q HN 0.510 nan 8.270 nan 0.000 0.504 10 Y N 1.515 121.888 120.300 0.122 0.000 2.503 10 Y HA 0.356 4.907 4.550 0.001 0.000 0.277 10 Y C 0.966 176.674 175.900 -0.321 0.000 1.102 10 Y CA -0.063 58.058 58.100 0.035 0.000 1.261 10 Y CB 0.783 39.368 38.460 0.209 0.000 1.096 10 Y HN 0.140 nan 8.280 nan 0.000 0.546 11 L N -2.226 118.878 121.223 -0.197 0.000 2.671 11 L HA 0.748 5.089 4.340 0.001 0.000 0.259 11 L C -1.508 175.323 176.870 -0.065 0.000 1.021 11 L CA -0.661 53.945 54.840 -0.390 0.000 0.871 11 L CB 2.407 44.485 42.059 0.032 0.000 1.472 11 L HN -0.329 nan 8.230 nan 0.000 0.410 12 T N 1.330 115.906 114.554 0.036 0.000 2.886 12 T HA 0.618 4.969 4.350 0.001 0.000 0.292 12 T C -0.906 173.659 174.700 -0.224 0.000 1.012 12 T CA -0.373 61.688 62.100 -0.066 0.000 0.982 12 T CB 2.089 70.888 68.868 -0.116 0.000 1.018 12 T HN 0.451 nan 8.240 nan 0.000 0.451 13 V N 3.823 123.549 119.914 -0.314 0.000 2.417 13 V HA 0.585 4.706 4.120 0.001 0.000 0.291 13 V C -1.061 174.821 176.094 -0.353 0.000 1.024 13 V CA -0.748 61.427 62.300 -0.209 0.000 0.861 13 V CB 0.831 32.608 31.823 -0.076 0.000 0.985 13 V HN 0.758 nan 8.190 nan 0.000 0.436 14 F N 3.420 123.435 119.950 0.108 0.000 2.482 14 F HA 0.618 5.145 4.527 0.001 0.000 0.331 14 F C 0.361 176.198 175.800 0.062 0.000 1.115 14 F CA -0.815 57.228 58.000 0.073 0.000 0.955 14 F CB 1.802 40.847 39.000 0.076 0.000 1.136 14 F HN 0.264 nan 8.300 nan 0.000 0.452 15 K N 2.558 123.091 120.400 0.220 0.000 2.345 15 K HA 0.586 4.907 4.320 0.001 0.000 0.255 15 K C -1.152 175.517 176.600 0.115 0.000 0.934 15 K CA -0.830 55.536 56.287 0.132 0.000 0.801 15 K CB 2.746 35.295 32.500 0.083 0.000 1.137 15 K HN 0.699 nan 8.250 nan 0.000 0.424 16 E N 2.631 122.885 120.200 0.089 0.000 2.451 16 E HA 0.031 4.381 4.350 0.001 0.000 0.295 16 E C -1.342 175.290 176.600 0.053 0.000 0.966 16 E CA -0.395 56.045 56.400 0.067 0.000 0.808 16 E CB 0.934 30.672 29.700 0.064 0.000 1.242 16 E HN 0.594 nan 8.360 nan 0.000 0.412 17 D N 3.424 123.851 120.400 0.044 0.000 2.704 17 D HA -0.225 4.416 4.640 0.001 0.000 0.232 17 D C 0.698 177.022 176.300 0.039 0.000 1.183 17 D CA 1.883 55.907 54.000 0.039 0.000 0.647 17 D CB -1.089 39.733 40.800 0.038 0.000 1.013 17 D HN 1.023 nan 8.370 nan 0.000 0.415 18 G N -0.627 108.195 108.800 0.036 0.000 2.162 18 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 18 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 18 G C 0.373 175.288 174.900 0.025 0.000 0.976 18 G CA 0.465 45.582 45.100 0.028 0.000 0.655 18 G HN 0.565 nan 8.290 nan 0.000 0.533 19 I N 0.426 121.018 120.570 0.035 0.000 2.545 19 I HA 0.692 4.862 4.170 0.001 0.000 0.292 19 I C 0.191 176.336 176.117 0.048 0.000 1.040 19 I CA -0.779 60.542 61.300 0.034 0.000 1.068 19 I CB 2.234 40.264 38.000 0.051 0.000 1.251 19 I HN 0.252 nan 8.210 nan 0.000 0.424 20 A N 5.302 128.135 122.820 0.023 0.000 2.355 20 A HA 0.712 5.032 4.320 0.001 0.000 0.317 20 A C -0.860 176.764 177.584 0.067 0.000 1.094 20 A CA -0.548 51.519 52.037 0.049 0.000 0.764 20 A CB 1.060 20.056 19.000 -0.006 0.000 1.230 20 A HN 0.733 nan 8.150 nan 0.000 0.448 21 E N 2.106 122.419 120.200 0.189 0.000 2.165 21 E HA 0.425 4.776 4.350 0.001 0.000 0.266 21 E C -1.225 175.552 176.600 0.295 0.000 0.889 21 E CA -0.341 56.204 56.400 0.241 0.000 0.756 21 E CB 2.061 32.008 29.700 0.412 0.000 1.131 21 E HN 0.591 nan 8.360 nan 0.000 0.411 22 I N 3.889 124.564 120.570 0.176 0.000 2.307 22 I HA 0.159 4.329 4.170 0.001 0.000 0.287 22 I C 0.113 176.343 176.117 0.188 0.000 1.054 22 I CA -0.436 60.982 61.300 0.196 0.000 1.218 22 I CB 0.269 38.404 38.000 0.225 0.000 1.398 22 I HN 0.370 nan 8.210 nan 0.000 0.475 23 H N 7.074 126.242 119.070 0.164 0.000 2.562 23 H HA 0.416 4.972 4.556 0.001 0.000 0.314 23 H C -0.447 174.914 175.328 0.054 0.000 1.079 23 H CA -0.566 55.593 56.048 0.186 0.000 1.349 23 H CB 1.720 31.682 29.762 0.335 0.000 1.432 23 H HN 0.374 nan 8.280 nan 0.000 0.479 24 L N 5.157 126.421 121.223 0.068 0.000 2.275 24 L HA 0.228 4.568 4.340 0.001 0.000 0.288 24 L C 0.502 177.346 176.870 -0.043 0.000 1.046 24 L CA -0.471 54.308 54.840 -0.102 0.000 0.805 24 L CB 0.625 42.532 42.059 -0.254 0.000 1.193 24 L HN 0.672 nan 8.230 nan 0.000 0.426 25 H N 3.247 122.349 119.070 0.053 0.000 2.490 25 H HA 0.321 4.878 4.556 0.001 0.000 0.230 25 H C 0.061 175.394 175.328 0.008 0.000 1.417 25 H CA -0.436 55.629 56.048 0.029 0.000 1.449 25 H CB 0.251 30.047 29.762 0.056 0.000 1.649 25 H HN 0.567 nan 8.280 nan 0.000 0.519 26 I N 1.364 121.944 120.570 0.017 0.000 2.556 26 I HA 0.010 4.181 4.170 0.001 0.000 0.251 26 I C 0.266 176.386 176.117 0.005 0.000 1.105 26 I CA 0.554 61.878 61.300 0.040 0.000 1.436 26 I CB 0.170 38.155 38.000 -0.025 0.000 1.139 26 I HN 0.443 nan 8.210 nan 0.000 0.438 27 N N -0.523 118.152 118.700 -0.043 0.000 3.395 27 N HA 0.027 4.767 4.740 0.001 0.000 0.293 27 N C 0.190 175.630 175.510 -0.117 0.000 1.489 27 N CA -0.608 52.403 53.050 -0.065 0.000 0.871 27 N CB 0.307 38.751 38.487 -0.071 0.000 1.649 27 N HN -0.084 nan 8.380 nan 0.000 0.501 28 K N -0.732 119.584 120.400 -0.140 0.000 2.144 28 K HA -0.192 4.128 4.320 0.001 0.000 0.209 28 K C 0.515 176.844 176.600 -0.451 0.000 1.047 28 K CA 2.403 58.568 56.287 -0.203 0.000 0.927 28 K CB -0.495 31.896 32.500 -0.181 0.000 0.716 28 K HN 0.592 nan 8.250 nan 0.000 0.454 29 S N -0.462 114.906 115.700 -0.553 0.000 2.846 29 S HA 0.195 4.665 4.470 0.001 0.000 0.249 29 S C -0.187 174.189 174.600 -0.373 0.000 1.028 29 S CA -0.614 57.025 58.200 -0.935 0.000 1.043 29 S CB 0.024 62.567 63.200 -1.094 0.000 0.990 29 S HN 0.315 nan 8.310 nan 0.000 0.564 30 N N 1.706 120.254 118.700 -0.253 0.000 2.721 30 N HA -0.134 4.607 4.740 0.001 0.000 0.249 30 N C -0.979 174.398 175.510 -0.220 0.000 1.072 30 N CA 0.850 53.765 53.050 -0.225 0.000 0.710 30 N CB -1.736 36.600 38.487 -0.252 0.000 0.993 30 N HN 0.543 nan 8.380 nan 0.000 0.547 31 S N 0.897 116.478 115.700 -0.198 0.000 2.481 31 S HA 0.238 4.708 4.470 0.001 0.000 0.276 31 S C 0.387 174.864 174.600 -0.206 0.000 1.247 31 S CA -0.624 57.448 58.200 -0.214 0.000 1.053 31 S CB 0.173 63.268 63.200 -0.175 0.000 0.925 31 S HN 0.346 nan 8.310 nan 0.000 0.491 32 Y N 1.432 121.623 120.300 -0.181 0.000 2.392 32 Y HA 0.776 5.326 4.550 0.001 0.000 0.323 32 Y C 0.166 176.022 175.900 -0.074 0.000 1.291 32 Y CA -1.239 56.745 58.100 -0.193 0.000 1.345 32 Y CB 0.602 38.882 38.460 -0.299 0.000 1.320 32 Y HN 0.559 nan 8.280 nan 0.000 0.518 33 D N 0.300 120.743 120.400 0.072 0.000 2.801 33 D HA 0.162 4.802 4.640 0.001 0.000 0.277 33 D C 0.409 176.714 176.300 0.010 0.000 1.125 33 D CA -0.726 52.955 54.000 -0.532 0.000 1.102 33 D CB 0.418 40.489 40.800 -1.214 0.000 1.400 33 D HN 0.588 nan 8.370 nan 0.000 0.601 34 L N -0.116 120.953 121.223 -0.257 0.000 2.056 34 L HA 0.012 4.353 4.340 0.001 0.000 0.207 34 L C 1.983 178.934 176.870 0.134 0.000 1.078 34 L CA 2.039 57.082 54.840 0.339 0.000 0.749 34 L CB -1.064 41.233 42.059 0.397 0.000 0.901 34 L HN 0.598 nan 8.230 nan 0.000 0.433 35 E N -0.779 119.380 120.200 -0.068 0.000 2.118 35 E HA -0.300 4.050 4.350 0.001 0.000 0.195 35 E C 2.026 178.422 176.600 -0.340 0.000 0.992 35 E CA 1.572 57.892 56.400 -0.135 0.000 0.804 35 E CB -0.582 29.083 29.700 -0.058 0.000 0.741 35 E HN 0.534 nan 8.360 nan 0.000 0.458 36 F N -0.277 119.251 119.950 -0.703 0.000 2.075 36 F HA -0.219 4.309 4.527 0.001 0.000 0.297 36 F C 1.801 177.454 175.800 -0.246 0.000 1.113 36 F CA 1.581 59.178 58.000 -0.672 0.000 1.218 36 F CB -0.826 37.846 39.000 -0.547 0.000 0.984 36 F HN 0.070 nan 8.300 nan 0.000 0.472 37 Y N 0.996 121.071 120.300 -0.374 0.000 2.333 37 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 37 Y C 2.358 178.276 175.900 0.030 0.000 1.144 37 Y CA 1.747 59.674 58.100 -0.289 0.000 1.228 37 Y CB -0.489 37.986 38.460 0.025 0.000 0.985 37 Y HN 0.100 nan 8.280 nan 0.000 0.542 38 K N -0.162 120.368 120.400 0.215 0.000 2.097 38 K HA -0.158 4.162 4.320 0.001 0.000 0.205 38 K C 1.841 178.482 176.600 0.069 0.000 1.050 38 K CA 1.577 57.984 56.287 0.199 0.000 0.938 38 K CB -0.088 32.427 32.500 0.025 0.000 0.718 38 K HN 0.425 nan 8.250 nan 0.000 0.442 39 E N -0.003 120.163 120.200 -0.058 0.000 2.076 39 E HA -0.140 4.211 4.350 0.001 0.000 0.190 39 E C 1.809 178.346 176.600 -0.105 0.000 0.979 39 E CA 0.672 57.038 56.400 -0.056 0.000 0.807 39 E CB -0.099 29.593 29.700 -0.013 0.000 0.761 39 E HN 0.180 nan 8.360 nan 0.000 0.454 40 F N 2.703 122.362 119.950 -0.484 0.000 2.134 40 F HA -0.190 4.337 4.527 0.001 0.000 0.299 40 F C 2.066 177.739 175.800 -0.211 0.000 1.097 40 F CA 1.642 59.358 58.000 -0.473 0.000 1.264 40 F CB -0.300 38.147 39.000 -0.923 0.000 1.001 40 F HN -0.064 nan 8.300 nan 0.000 0.479 41 N N 0.384 119.024 118.700 -0.099 0.000 2.120 41 N HA -0.160 4.581 4.740 0.001 0.000 0.188 41 N C 1.866 177.319 175.510 -0.095 0.000 1.024 41 N CA 1.627 54.615 53.050 -0.104 0.000 0.852 41 N CB -0.439 38.079 38.487 0.053 0.000 1.003 41 N HN 0.273 nan 8.380 nan 0.000 0.424 42 A N 0.204 122.998 122.820 -0.043 0.000 1.933 42 A HA 0.063 4.383 4.320 0.001 0.000 0.218 42 A C 2.338 179.885 177.584 -0.061 0.000 1.175 42 A CA 1.788 53.807 52.037 -0.029 0.000 0.628 42 A CB -1.219 17.777 19.000 -0.007 0.000 0.814 42 A HN 0.461 nan 8.150 nan 0.000 0.444 43 A N 0.036 122.786 122.820 -0.116 0.000 1.902 43 A HA -0.078 4.243 4.320 0.001 0.000 0.217 43 A C 2.117 179.627 177.584 -0.123 0.000 1.181 43 A CA 1.494 53.459 52.037 -0.120 0.000 0.623 43 A CB -0.591 18.315 19.000 -0.158 0.000 0.818 43 A HN 0.504 nan 8.150 nan 0.000 0.443 44 I N -0.144 120.296 120.570 -0.217 0.000 2.142 44 I HA -0.250 3.921 4.170 0.001 0.000 0.240 44 I C 1.969 178.072 176.117 -0.023 0.000 1.078 44 I CA 1.591 62.807 61.300 -0.140 0.000 1.343 44 I CB -0.551 37.285 38.000 -0.273 0.000 1.046 44 I HN 0.257 nan 8.210 nan 0.000 0.405 45 D N 0.647 121.044 120.400 -0.005 0.000 2.104 45 D HA -0.233 4.407 4.640 0.001 0.000 0.194 45 D C 1.718 178.133 176.300 0.192 0.000 0.994 45 D CA 1.694 55.763 54.000 0.116 0.000 0.830 45 D CB -0.464 40.390 40.800 0.090 0.000 0.959 45 D HN 0.378 nan 8.370 nan 0.000 0.452 46 D N 0.336 120.786 120.400 0.084 0.000 2.092 46 D HA -0.134 4.507 4.640 0.001 0.000 0.193 46 D C 2.164 178.530 176.300 0.111 0.000 0.994 46 D CA 0.962 55.011 54.000 0.082 0.000 0.828 46 D CB -0.198 40.615 40.800 0.021 0.000 0.963 46 D HN 0.147 nan 8.370 nan 0.000 0.450 47 I N -0.214 120.396 120.570 0.066 0.000 2.286 47 I HA -0.222 3.948 4.170 0.001 0.000 0.248 47 I C 2.645 178.800 176.117 0.064 0.000 1.115 47 I CA 0.865 62.197 61.300 0.054 0.000 1.392 47 I CB -0.277 37.742 38.000 0.031 0.000 1.065 47 I HN 0.041 nan 8.210 nan 0.000 0.418 48 R N 0.252 120.796 120.500 0.073 0.000 2.073 48 R HA -0.144 4.196 4.340 0.001 0.000 0.234 48 R C 1.914 178.159 176.300 -0.092 0.000 1.134 48 R CA 1.542 57.630 56.100 -0.020 0.000 0.952 48 R CB -0.314 29.945 30.300 -0.068 0.000 0.850 48 R HN 0.225 nan 8.270 nan 0.000 0.433 49 F N 0.381 120.326 119.950 -0.009 0.000 2.816 49 F HA 0.004 4.532 4.527 0.001 0.000 0.302 49 F C 0.537 176.332 175.800 -0.009 0.000 1.178 49 F CA 0.207 58.201 58.000 -0.010 0.000 1.421 49 F CB 0.162 39.156 39.000 -0.010 0.000 1.114 49 F HN -0.128 nan 8.300 nan 0.000 0.573 50 D N 0.272 120.738 120.400 0.110 0.000 2.477 50 D HA 0.190 4.831 4.640 0.001 0.000 0.239 50 D C -1.938 174.374 176.300 0.021 0.000 1.102 50 D CA -2.418 51.622 54.000 0.066 0.000 0.901 50 D CB 1.284 42.118 40.800 0.058 0.000 1.026 50 D HN -0.032 nan 8.370 nan 0.000 0.515 51 P HA -0.109 nan 4.420 nan 0.000 0.218 51 P C 0.650 177.939 177.300 -0.019 0.000 1.146 51 P CA 0.870 63.955 63.100 -0.025 0.000 0.813 51 P CB 0.415 32.099 31.700 -0.027 0.000 0.778 52 D N -1.218 119.182 120.400 0.001 0.000 2.277 52 D HA -0.027 4.613 4.640 0.001 0.000 0.208 52 D C 0.723 177.028 176.300 0.008 0.000 0.962 52 D CA 0.703 54.707 54.000 0.007 0.000 0.865 52 D CB 0.020 40.831 40.800 0.017 0.000 0.939 52 D HN 0.161 nan 8.370 nan 0.000 0.510 53 I N 1.415 121.989 120.570 0.006 0.000 2.352 53 I HA 0.065 4.236 4.170 0.001 0.000 0.290 53 I C 1.034 177.148 176.117 -0.004 0.000 1.036 53 I CA 0.093 61.395 61.300 0.003 0.000 1.336 53 I CB 1.443 39.443 38.000 -0.000 0.000 1.407 53 I HN -0.313 nan 8.210 nan 0.000 0.497 54 K N 3.983 124.381 120.400 -0.003 0.000 2.391 54 K HA 0.291 4.611 4.320 0.001 0.000 0.197 54 K C -0.182 176.416 176.600 -0.003 0.000 1.087 54 K CA 0.391 56.677 56.287 -0.001 0.000 1.012 54 K CB 0.724 33.224 32.500 0.001 0.000 0.925 54 K HN 0.404 nan 8.250 nan 0.000 0.547 55 V N 0.739 120.640 119.914 -0.021 0.000 2.841 55 V HA 0.479 4.600 4.120 0.001 0.000 0.310 55 V C -1.135 174.883 176.094 -0.126 0.000 1.090 55 V CA -1.086 61.189 62.300 -0.043 0.000 0.930 55 V CB 2.502 34.334 31.823 0.014 0.000 1.014 55 V HN -0.307 nan 8.190 nan 0.000 0.425 56 V N 4.906 124.660 119.914 -0.268 0.000 2.531 56 V HA 0.553 4.674 4.120 0.001 0.000 0.301 56 V C -0.536 175.388 176.094 -0.284 0.000 1.034 56 V CA -0.373 61.682 62.300 -0.409 0.000 0.865 56 V CB 1.881 33.076 31.823 -1.046 0.000 0.995 56 V HN 0.696 nan 8.190 nan 0.000 0.424 57 I N 5.065 125.561 120.570 -0.123 0.000 2.378 57 I HA 0.538 4.709 4.170 0.001 0.000 0.291 57 I C -0.127 175.994 176.117 0.007 0.000 0.992 57 I CA -0.578 60.695 61.300 -0.044 0.000 1.154 57 I CB 1.833 39.842 38.000 0.015 0.000 1.315 57 I HN 0.310 nan 8.210 nan 0.000 0.448 61 D N 1.798 122.315 120.400 0.194 0.000 2.349 61 D HA 0.185 4.826 4.640 0.001 0.000 0.214 61 D C 0.276 176.670 176.300 0.157 0.000 1.063 61 D CA 0.433 54.569 54.000 0.226 0.000 0.847 61 D CB 0.626 41.600 40.800 0.291 0.000 0.933 61 D HN 0.300 nan 8.370 nan 0.000 0.513 62 V N 2.273 122.267 119.914 0.132 0.000 2.432 62 V HA 0.090 4.211 4.120 0.001 0.000 0.275 62 V C -1.171 175.017 176.094 0.155 0.000 1.043 62 V CA -1.300 61.073 62.300 0.122 0.000 0.925 62 V CB 1.594 33.470 31.823 0.089 0.000 0.985 62 V HN -0.114 nan 8.190 nan 0.000 0.466 63 P HA -0.230 nan 4.420 nan 0.000 0.209 63 P C 1.084 178.467 177.300 0.138 0.000 1.080 63 P CA 1.593 64.772 63.100 0.132 0.000 0.971 63 P CB 0.122 31.895 31.700 0.122 0.000 0.768 64 K N -2.098 118.434 120.400 0.220 0.000 2.374 64 K HA 0.219 4.540 4.320 0.001 0.000 0.196 64 K C -0.011 176.552 176.600 -0.062 0.000 1.023 64 K CA 0.207 56.524 56.287 0.051 0.000 1.103 64 K CB 0.041 32.554 32.500 0.021 0.000 0.848 64 K HN 0.244 nan 8.250 nan 0.000 0.528 65 F N -1.063 118.923 119.950 0.060 0.000 2.576 65 F HA 0.233 4.761 4.527 0.001 0.000 0.313 65 F C 0.937 176.810 175.800 0.122 0.000 1.078 65 F CA -1.524 56.545 58.000 0.115 0.000 0.921 65 F CB 0.877 39.946 39.000 0.114 0.000 1.232 65 F HN -0.217 nan 8.300 nan 0.000 0.459 66 F N 1.036 121.111 119.950 0.208 0.000 2.188 66 F HA 0.391 4.919 4.527 0.001 0.000 0.289 66 F C 0.608 176.481 175.800 0.121 0.000 1.082 66 F CA 0.962 59.031 58.000 0.115 0.000 1.282 66 F CB 0.223 39.264 39.000 0.070 0.000 1.060 66 F HN 0.348 nan 8.300 nan 0.000 0.493 67 S N -1.164 114.662 115.700 0.211 0.000 2.604 67 S HA 0.536 5.006 4.470 0.001 0.000 0.296 67 S C -0.407 174.353 174.600 0.266 0.000 1.097 67 S CA -0.262 57.990 58.200 0.087 0.000 0.883 67 S CB 0.651 63.762 63.200 -0.148 0.000 1.081 67 S HN 0.549 nan 8.310 nan 0.000 0.448 68 A N 2.693 125.642 122.820 0.215 0.000 2.379 68 A HA 0.707 5.028 4.320 0.001 0.000 0.236 68 A C 1.405 179.047 177.584 0.096 0.000 1.272 68 A CA 0.862 53.028 52.037 0.216 0.000 0.886 68 A CB -1.199 17.939 19.000 0.229 0.000 0.962 68 A HN 2.374 nan 8.150 nan 0.000 0.504 69 G N -0.921 107.935 108.800 0.092 0.000 2.545 69 G HA2 0.326 4.287 3.960 0.001 0.000 0.216 69 G HA3 0.326 4.287 3.960 0.001 0.000 0.216 69 G C 0.260 174.856 174.900 -0.507 0.000 1.314 69 G CA -0.352 44.768 45.100 0.033 0.000 0.906 69 G HN 1.643 nan 8.290 nan 0.000 0.563 70 A N -0.034 122.420 122.820 -0.610 0.000 2.425 70 A HA 0.507 4.827 4.320 0.001 0.000 0.249 70 A C 0.526 177.915 177.584 -0.325 0.000 1.084 70 A CA 0.801 52.370 52.037 -0.779 0.000 0.781 70 A CB 0.388 19.282 19.000 -0.176 0.000 1.019 70 A HN 0.952 nan 8.150 nan 0.000 0.490 71 D N 2.482 122.728 120.400 -0.256 0.000 2.363 71 D HA 0.022 4.662 4.640 0.001 0.000 0.263 71 D C 1.099 177.409 176.300 0.017 0.000 1.258 71 D CA -0.332 53.618 54.000 -0.083 0.000 0.907 71 D CB 0.319 41.102 40.800 -0.027 0.000 1.107 71 D HN 0.328 nan 8.370 nan 0.000 0.495 72 I N 3.966 124.536 120.570 0.000 0.000 2.335 72 I HA -0.257 3.913 4.170 0.001 0.000 0.251 72 I C 1.951 178.081 176.117 0.022 0.000 1.129 72 I CA 0.672 61.982 61.300 0.017 0.000 1.402 72 I CB -0.900 37.103 38.000 0.005 0.000 1.069 72 I HN 0.477 nan 8.210 nan 0.000 0.424 73 N N 0.655 119.372 118.700 0.028 0.000 2.106 73 N HA -0.195 4.545 4.740 0.001 0.000 0.188 73 N C 1.936 177.459 175.510 0.022 0.000 1.029 73 N CA 1.220 54.282 53.050 0.019 0.000 0.848 73 N CB -0.453 38.050 38.487 0.027 0.000 1.007 73 N HN 0.316 nan 8.380 nan 0.000 0.423 74 F N 2.021 121.927 119.950 -0.073 0.000 2.128 74 F HA -0.007 4.521 4.527 0.001 0.000 0.295 74 F C 2.370 178.098 175.800 -0.119 0.000 1.100 74 F CA 0.625 58.565 58.000 -0.100 0.000 1.260 74 F CB -0.568 38.371 39.000 -0.103 0.000 1.009 74 F HN -0.075 nan 8.300 nan 0.000 0.476 75 L N 0.308 121.595 121.223 0.106 0.000 1.963 75 L HA -0.237 4.103 4.340 0.001 0.000 0.220 75 L C 1.684 178.511 176.870 -0.072 0.000 1.076 75 L CA 1.499 56.363 54.840 0.040 0.000 0.772 75 L CB -0.364 41.761 42.059 0.109 0.000 0.892 75 L HN 0.143 nan 8.230 nan 0.000 0.435 76 R N -0.805 119.661 120.500 -0.056 0.000 2.747 76 R HA 0.041 4.381 4.340 0.001 0.000 0.278 76 R C 1.000 177.210 176.300 -0.149 0.000 1.153 76 R CA 0.839 56.897 56.100 -0.070 0.000 1.206 76 R CB 0.803 31.079 30.300 -0.040 0.000 1.161 76 R HN 0.402 nan 8.270 nan 0.000 0.589 77 S N -2.322 113.301 115.700 -0.128 0.000 2.929 77 S HA -0.196 4.275 4.470 0.001 0.000 0.271 77 S C -0.700 173.757 174.600 -0.238 0.000 1.295 77 S CA 0.823 58.923 58.200 -0.166 0.000 1.277 77 S CB -1.518 61.573 63.200 -0.182 0.000 1.557 77 S HN 0.987 nan 8.310 nan 0.000 0.666 78 A N 0.878 123.564 122.820 -0.222 0.000 2.350 78 A HA 0.641 4.961 4.320 0.001 0.000 0.324 78 A C -0.316 177.230 177.584 -0.064 0.000 1.118 78 A CA 0.097 51.991 52.037 -0.239 0.000 0.783 78 A CB 0.952 19.813 19.000 -0.233 0.000 1.236 78 A HN 0.671 nan 8.150 nan 0.000 0.457 79 D N 2.311 122.693 120.400 -0.031 0.000 2.423 79 D HA 0.226 4.866 4.640 0.001 0.000 0.238 79 D C -1.709 174.652 176.300 0.102 0.000 1.142 79 D CA -0.872 53.149 54.000 0.035 0.000 0.884 79 D CB 0.805 41.629 40.800 0.039 0.000 1.199 79 D HN 0.140 nan 8.370 nan 0.000 0.438 80 P HA -0.131 nan 4.420 nan 0.000 0.217 80 P C 0.959 178.312 177.300 0.090 0.000 1.148 80 P CA 1.307 64.452 63.100 0.075 0.000 0.828 80 P CB 0.151 31.880 31.700 0.047 0.000 0.783 81 R N -2.460 118.097 120.500 0.094 0.000 2.153 81 R HA 0.000 4.341 4.340 0.001 0.000 0.218 81 R C 2.099 178.467 176.300 0.114 0.000 1.072 81 R CA 0.734 56.886 56.100 0.086 0.000 0.990 81 R CB -0.674 29.669 30.300 0.073 0.000 0.889 81 R HN 0.231 nan 8.270 nan 0.000 0.452 82 F N 1.979 121.947 119.950 0.031 0.000 2.206 82 F HA -0.056 4.472 4.527 0.001 0.000 0.298 82 F C 1.773 177.643 175.800 0.117 0.000 1.090 82 F CA 1.314 59.343 58.000 0.047 0.000 1.323 82 F CB 0.163 39.154 39.000 -0.015 0.000 1.028 82 F HN -0.239 nan 8.300 nan 0.000 0.492 83 K N -0.377 120.144 120.400 0.202 0.000 2.097 83 K HA -0.130 4.191 4.320 0.001 0.000 0.206 83 K C 1.959 178.639 176.600 0.133 0.000 1.049 83 K CA 1.884 58.298 56.287 0.212 0.000 0.933 83 K CB -0.561 32.057 32.500 0.197 0.000 0.717 83 K HN 0.230 nan 8.250 nan 0.000 0.442 84 T N 1.398 115.992 114.554 0.066 0.000 2.708 84 T HA -0.132 4.218 4.350 0.001 0.000 0.266 84 T C 1.812 176.504 174.700 -0.013 0.000 1.037 84 T CA 1.139 63.256 62.100 0.027 0.000 1.146 84 T CB -0.074 68.807 68.868 0.023 0.000 0.865 84 T HN 0.164 nan 8.240 nan 0.000 0.435 85 Q N 0.037 119.805 119.800 -0.054 0.000 2.172 85 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 85 Q C 2.009 177.958 176.000 -0.084 0.000 0.964 85 Q CA 0.764 56.517 55.803 -0.083 0.000 0.855 85 Q CB -0.598 28.069 28.738 -0.119 0.000 0.918 85 Q HN 0.579 nan 8.270 nan 0.000 0.444 86 F N 0.725 120.486 119.950 -0.317 0.000 2.102 86 F HA -0.208 4.319 4.527 0.001 0.000 0.298 86 F C 2.121 177.898 175.800 -0.040 0.000 1.105 86 F CA 0.986 58.859 58.000 -0.211 0.000 1.239 86 F CB -0.612 38.278 39.000 -0.183 0.000 0.991 86 F HN 0.022 nan 8.300 nan 0.000 0.474 87 C N 0.363 119.531 119.300 -0.220 0.000 2.429 87 C HA -0.125 4.336 4.460 0.001 0.000 0.277 87 C C 2.709 177.540 174.990 -0.265 0.000 1.262 87 C CA 0.890 59.720 59.018 -0.314 0.000 1.733 87 C CB -1.544 26.137 27.740 -0.099 0.000 2.010 87 C HN 0.650 nan 8.230 nan 0.000 0.483 88 L N 0.422 121.559 121.223 -0.145 0.000 2.012 88 L HA -0.114 4.227 4.340 0.001 0.000 0.210 88 L C 2.128 178.915 176.870 -0.138 0.000 1.073 88 L CA 1.955 56.727 54.840 -0.113 0.000 0.748 88 L CB -1.191 40.839 42.059 -0.050 0.000 0.891 88 L HN 0.370 nan 8.230 nan 0.000 0.431 89 F N -0.462 119.343 119.950 -0.242 0.000 2.134 89 F HA -0.245 4.283 4.527 0.001 0.000 0.299 89 F C 2.490 178.073 175.800 -0.361 0.000 1.097 89 F CA 1.803 59.663 58.000 -0.232 0.000 1.264 89 F CB -0.726 38.172 39.000 -0.170 0.000 1.001 89 F HN 0.199 nan 8.300 nan 0.000 0.479 90 C N 0.734 119.669 119.300 -0.609 0.000 2.429 90 C HA -0.180 4.280 4.460 0.001 0.000 0.277 90 C C 2.670 177.210 174.990 -0.749 0.000 1.262 90 C CA 1.224 59.570 59.018 -1.120 0.000 1.733 90 C CB -1.448 25.479 27.740 -1.355 0.000 2.010 90 C HN 0.531 nan 8.230 nan 0.000 0.483 91 N N 0.864 119.275 118.700 -0.481 0.000 2.084 91 N HA -0.124 4.616 4.740 0.001 0.000 0.190 91 N C 1.664 177.007 175.510 -0.278 0.000 1.030 91 N CA 1.332 54.200 53.050 -0.304 0.000 0.849 91 N CB -0.491 37.869 38.487 -0.211 0.000 1.012 91 N HN 0.646 nan 8.380 nan 0.000 0.423 92 E N -0.097 119.915 120.200 -0.313 0.000 2.153 92 E HA -0.104 4.246 4.350 0.001 0.000 0.194 92 E C 1.687 178.091 176.600 -0.325 0.000 0.988 92 E CA 1.121 57.353 56.400 -0.280 0.000 0.811 92 E CB -0.088 29.455 29.700 -0.261 0.000 0.746 92 E HN 0.348 nan 8.360 nan 0.000 0.466 93 T N 1.637 115.911 114.554 -0.466 0.000 2.701 93 T HA -0.097 4.253 4.350 0.001 0.000 0.263 93 T C 1.965 176.573 174.700 -0.154 0.000 1.040 93 T CA 0.760 62.648 62.100 -0.353 0.000 1.147 93 T CB -0.179 68.490 68.868 -0.332 0.000 0.865 93 T HN 0.097 nan 8.240 nan 0.000 0.426 94 L N 1.102 122.262 121.223 -0.105 0.000 2.083 94 L HA -0.130 4.210 4.340 0.001 0.000 0.209 94 L C 2.389 179.198 176.870 -0.102 0.000 1.083 94 L CA 1.158 55.982 54.840 -0.026 0.000 0.752 94 L CB -0.714 41.335 42.059 -0.018 0.000 0.899 94 L HN 0.216 nan 8.230 nan 0.000 0.433 95 D N 0.462 120.780 120.400 -0.136 0.000 2.182 95 D HA -0.169 4.472 4.640 0.001 0.000 0.201 95 D C 2.074 178.288 176.300 -0.144 0.000 0.986 95 D CA 1.085 55.007 54.000 -0.129 0.000 0.847 95 D CB -0.078 40.645 40.800 -0.127 0.000 0.942 95 D HN 0.336 nan 8.370 nan 0.000 0.467 96 K N 0.288 120.586 120.400 -0.170 0.000 2.209 96 K HA -0.055 4.266 4.320 0.001 0.000 0.204 96 K C 2.198 178.653 176.600 -0.242 0.000 1.048 96 K CA 0.438 56.616 56.287 -0.182 0.000 0.940 96 K CB 0.053 32.441 32.500 -0.186 0.000 0.729 96 K HN 0.215 nan 8.250 nan 0.000 0.451 97 I N 1.060 121.437 120.570 -0.323 0.000 2.179 97 I HA -0.279 3.891 4.170 0.001 0.000 0.242 97 I C 2.463 178.403 176.117 -0.295 0.000 1.088 97 I CA 1.180 62.170 61.300 -0.517 0.000 1.357 97 I CB -0.438 37.222 38.000 -0.567 0.000 1.051 97 I HN 0.138 nan 8.210 nan 0.000 0.409 98 A N 0.754 123.469 122.820 -0.175 0.000 2.070 98 A HA -0.152 4.169 4.320 0.001 0.000 0.220 98 A C 2.267 179.811 177.584 -0.066 0.000 1.159 98 A CA 1.306 53.288 52.037 -0.093 0.000 0.656 98 A CB -0.497 18.462 19.000 -0.070 0.000 0.800 98 A HN 0.401 nan 8.150 nan 0.000 0.453 99 R N -0.166 120.280 120.500 -0.089 0.000 2.300 99 R HA 0.161 4.502 4.340 0.001 0.000 0.199 99 R C 0.046 176.314 176.300 -0.053 0.000 0.920 99 R CA 0.145 56.211 56.100 -0.057 0.000 1.046 99 R CB 0.104 30.364 30.300 -0.068 0.000 0.984 99 R HN 0.331 nan 8.270 nan 0.000 0.493 100 S N 1.807 117.460 115.700 -0.078 0.000 2.580 100 S HA 0.121 4.592 4.470 0.001 0.000 0.274 100 S C -1.784 172.827 174.600 0.019 0.000 1.329 100 S CA -1.215 56.962 58.200 -0.039 0.000 1.036 100 S CB 1.403 64.578 63.200 -0.043 0.000 0.919 100 S HN -0.068 nan 8.310 nan 0.000 0.515 101 P HA -0.040 nan 4.420 nan 0.000 0.219 101 P C -0.144 177.194 177.300 0.064 0.000 1.150 101 P CA 0.841 63.960 63.100 0.032 0.000 0.814 101 P CB 0.177 31.877 31.700 -0.000 0.000 0.787 102 Q N -0.560 119.305 119.800 0.109 0.000 2.354 102 Q HA 0.244 4.585 4.340 0.001 0.000 0.244 102 Q C -0.373 175.742 176.000 0.192 0.000 0.969 102 Q CA -0.170 55.704 55.803 0.118 0.000 0.885 102 Q CB 0.338 29.125 28.738 0.082 0.000 1.241 102 Q HN -0.141 nan 8.270 nan 0.000 0.461 103 V N 3.156 123.136 119.914 0.111 0.000 2.432 103 V HA 0.109 4.229 4.120 0.001 0.000 0.271 103 V C -0.852 175.309 176.094 0.111 0.000 1.046 103 V CA -0.304 62.074 62.300 0.130 0.000 0.945 103 V CB -0.141 31.738 31.823 0.093 0.000 0.992 103 V HN 0.581 nan 8.190 nan 0.000 0.471 104 Y N 5.467 125.758 120.300 -0.014 0.000 2.341 104 Y HA 0.561 5.112 4.550 0.001 0.000 0.340 104 Y C 0.337 176.189 175.900 -0.079 0.000 0.997 104 Y CA -0.622 57.466 58.100 -0.020 0.000 1.149 104 Y CB 1.147 39.607 38.460 0.000 0.000 1.171 104 Y HN 0.448 nan 8.280 nan 0.000 0.494 105 I N 3.400 123.931 120.570 -0.065 0.000 2.406 105 I HA 0.544 4.715 4.170 0.001 0.000 0.290 105 I C -0.323 175.692 176.117 -0.170 0.000 0.999 105 I CA -1.099 60.058 61.300 -0.239 0.000 1.124 105 I CB 1.695 39.472 38.000 -0.373 0.000 1.289 105 I HN 0.609 nan 8.210 nan 0.000 0.441 106 A N 5.287 127.971 122.820 -0.226 0.000 2.269 106 A HA 0.319 4.640 4.320 0.001 0.000 0.302 106 A C -0.289 177.151 177.584 -0.239 0.000 1.266 106 A CA -0.317 51.610 52.037 -0.184 0.000 0.894 106 A CB 0.503 19.348 19.000 -0.259 0.000 1.147 106 A HN 0.870 nan 8.150 nan 0.000 0.537 107 C N 5.856 125.096 119.300 -0.099 0.000 2.192 107 C HA 0.522 4.982 4.460 0.001 0.000 0.337 107 C C 0.009 174.965 174.990 -0.057 0.000 1.103 107 C CA -0.642 58.370 59.018 -0.009 0.000 1.581 107 C CB -2.204 25.587 27.740 0.085 0.000 2.070 107 C HN 0.679 nan 8.230 nan 0.000 0.485 108 L N 6.526 127.660 121.223 -0.148 0.000 2.268 108 L HA 0.364 4.704 4.340 0.001 0.000 0.289 108 L C 0.901 177.766 176.870 -0.008 0.000 1.064 108 L CA 0.384 55.112 54.840 -0.186 0.000 0.824 108 L CB 0.594 42.480 42.059 -0.288 0.000 1.202 108 L HN 0.689 nan 8.230 nan 0.000 0.433 109 E N 1.825 122.070 120.200 0.075 0.000 2.511 109 E HA 0.223 4.574 4.350 0.001 0.000 0.209 109 E C 0.743 177.358 176.600 0.024 0.000 0.986 109 E CA -0.178 56.262 56.400 0.066 0.000 0.974 109 E CB 1.304 31.064 29.700 0.100 0.000 1.030 109 E HN 0.809 nan 8.360 nan 0.000 0.490 110 G N -0.542 108.282 108.800 0.040 0.000 2.870 110 G HA2 0.235 4.195 3.960 0.001 0.000 0.299 110 G HA3 0.235 4.195 3.960 0.001 0.000 0.299 110 G C -1.362 173.489 174.900 -0.081 0.000 1.324 110 G CA -0.926 44.123 45.100 -0.084 0.000 0.808 110 G HN 0.096 nan 8.290 nan 0.000 0.535 111 H N -0.173 118.816 119.070 -0.135 0.000 3.125 111 H HA 0.280 4.836 4.556 0.001 0.000 0.310 111 H C -0.072 175.303 175.328 0.079 0.000 0.980 111 H CA 0.943 56.907 56.048 -0.140 0.000 1.422 111 H CB 0.466 29.961 29.762 -0.445 0.000 1.432 111 H HN 0.215 nan 8.280 nan 0.000 0.577 112 T N 4.572 119.247 114.554 0.202 0.000 3.150 112 T HA 0.371 4.721 4.350 0.001 0.000 0.383 112 T C -0.469 174.327 174.700 0.161 0.000 1.313 112 T CA -0.730 61.499 62.100 0.215 0.000 1.235 112 T CB -0.268 68.633 68.868 0.057 0.000 1.088 112 T HN 0.467 nan 8.240 nan 0.000 0.556 113 V N -0.269 119.757 119.914 0.187 0.000 3.074 113 V HA 1.046 5.166 4.120 0.001 0.000 0.314 113 V C 0.861 177.040 176.094 0.142 0.000 1.117 113 V CA -0.062 62.316 62.300 0.130 0.000 1.014 113 V CB 1.073 32.949 31.823 0.088 0.000 1.057 113 V HN 0.886 nan 8.190 nan 0.000 0.438 114 G N 2.071 110.937 108.800 0.109 0.000 2.652 114 G HA2 -0.195 3.766 3.960 0.001 0.000 0.318 114 G HA3 -0.195 3.766 3.960 0.001 0.000 0.318 114 G C 1.113 176.112 174.900 0.165 0.000 1.295 114 G CA 0.915 46.084 45.100 0.115 0.000 0.999 114 G HN 2.269 nan 8.290 nan 0.000 0.548 115 G N 0.276 109.204 108.800 0.213 0.000 2.517 115 G HA2 0.118 4.078 3.960 0.001 0.000 0.222 115 G HA3 0.118 4.078 3.960 0.001 0.000 0.222 115 G C 1.837 176.953 174.900 0.360 0.000 1.109 115 G CA 2.033 47.348 45.100 0.358 0.000 0.746 115 G HN 1.756 nan 8.290 nan 0.000 0.576 116 G N 0.653 109.638 108.800 0.309 0.000 2.402 116 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 116 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 116 G C 1.681 176.775 174.900 0.324 0.000 1.162 116 G CA 0.993 46.294 45.100 0.335 0.000 0.777 116 G HN 0.422 nan 8.290 nan 0.000 0.539 117 L N 0.757 122.106 121.223 0.210 0.000 2.109 117 L HA 0.239 4.579 4.340 0.001 0.000 0.207 117 L C 1.520 178.454 176.870 0.106 0.000 1.086 117 L CA 0.659 55.572 54.840 0.120 0.000 0.760 117 L CB -0.621 41.486 42.059 0.081 0.000 0.910 117 L HN 0.285 nan 8.230 nan 0.000 0.437 121 L N 0.545 121.776 121.223 0.013 0.000 2.201 121 L HA -0.037 4.303 4.340 0.001 0.000 0.212 121 L C 2.730 179.602 176.870 0.003 0.000 1.105 121 L CA 1.324 56.164 54.840 0.001 0.000 0.775 121 L CB -0.239 41.826 42.059 0.010 0.000 0.913 121 L HN 0.528 nan 8.230 nan 0.000 0.440 122 A N -1.339 121.494 122.820 0.021 0.000 2.167 122 A HA -0.021 4.300 4.320 0.001 0.000 0.214 122 A C 1.181 178.766 177.584 0.001 0.000 1.151 122 A CA 0.078 52.119 52.037 0.007 0.000 0.735 122 A CB -0.625 18.388 19.000 0.021 0.000 0.802 122 A HN 0.420 nan 8.150 nan 0.000 0.467 123 C N 0.205 119.524 119.300 0.033 0.000 2.500 123 C HA 0.236 4.696 4.460 0.001 0.000 0.367 123 C C 1.378 176.376 174.990 0.012 0.000 1.283 123 C CA -0.530 58.524 59.018 0.060 0.000 2.456 123 C CB 0.490 28.284 27.740 0.090 0.000 2.457 123 C HN 0.596 nan 8.230 nan 0.000 0.632 124 D N 0.215 120.636 120.400 0.035 0.000 2.183 124 D HA 0.048 4.688 4.640 0.001 0.000 0.203 124 D C 0.202 176.473 176.300 -0.049 0.000 0.969 124 D CA 1.373 55.377 54.000 0.006 0.000 0.842 124 D CB 0.134 40.961 40.800 0.044 0.000 0.957 124 D HN 0.428 nan 8.370 nan 0.000 0.484 125 L N -0.791 120.352 121.223 -0.133 0.000 2.415 125 L HA 0.499 4.839 4.340 0.001 0.000 0.256 125 L C -0.527 176.117 176.870 -0.377 0.000 1.010 125 L CA -0.872 53.810 54.840 -0.263 0.000 0.826 125 L CB 2.611 44.410 42.059 -0.433 0.000 1.405 125 L HN -0.413 nan 8.230 nan 0.000 0.410 126 R N 1.034 121.327 120.500 -0.345 0.000 2.483 126 R HA 0.655 4.995 4.340 0.001 0.000 0.303 126 R C -1.488 174.747 176.300 -0.109 0.000 0.987 126 R CA -0.441 55.487 56.100 -0.287 0.000 0.881 126 R CB 1.782 31.980 30.300 -0.170 0.000 1.177 126 R HN 0.218 nan 8.270 nan 0.000 0.451 130 D N -0.651 119.756 120.400 0.012 0.000 2.392 130 D HA -0.036 4.604 4.640 0.001 0.000 0.228 130 D C 0.830 177.122 176.300 -0.013 0.000 1.003 130 D CA 0.935 54.932 54.000 -0.006 0.000 0.917 130 D CB 0.418 41.220 40.800 0.004 0.000 0.890 130 D HN 0.617 nan 8.370 nan 0.000 0.532 131 E N -0.876 119.314 120.200 -0.017 0.000 2.876 131 E HA 0.349 4.699 4.350 0.001 0.000 0.208 131 E C 1.064 177.625 176.600 -0.065 0.000 0.981 131 E CA 0.002 56.383 56.400 -0.032 0.000 1.174 131 E CB 0.950 30.637 29.700 -0.022 0.000 1.047 131 E HN 0.245 nan 8.360 nan 0.000 0.477 132 A N 1.324 124.106 122.820 -0.065 0.000 2.070 132 A HA 0.163 4.483 4.320 0.001 0.000 0.220 132 A C 1.437 178.901 177.584 -0.199 0.000 1.159 132 A CA 1.607 53.582 52.037 -0.103 0.000 0.656 132 A CB -0.292 18.671 19.000 -0.062 0.000 0.800 132 A HN 0.448 nan 8.150 nan 0.000 0.453 133 G N -1.173 107.543 108.800 -0.141 0.000 2.594 133 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 133 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 133 G C -0.403 174.536 174.900 0.064 0.000 1.163 133 G CA -0.148 44.882 45.100 -0.117 0.000 1.074 133 G HN 0.533 nan 8.290 nan 0.000 0.589 134 K N -0.023 120.545 120.400 0.281 0.000 2.123 134 K HA 0.771 5.092 4.320 0.001 0.000 0.259 134 K C -0.565 176.092 176.600 0.096 0.000 0.960 134 K CA -0.543 55.832 56.287 0.146 0.000 0.872 134 K CB 2.614 35.157 32.500 0.072 0.000 1.079 134 K HN 0.651 nan 8.250 nan 0.000 0.440 135 I N 0.652 121.248 120.570 0.044 0.000 2.571 135 I HA 0.603 4.774 4.170 0.001 0.000 0.289 135 I C -0.818 175.313 176.117 0.023 0.000 1.115 135 I CA 0.058 61.377 61.300 0.031 0.000 1.045 135 I CB 1.646 39.647 38.000 0.003 0.000 1.238 135 I HN 0.825 nan 8.210 nan 0.000 0.424 136 G N 6.282 115.101 108.800 0.032 0.000 2.317 136 G HA2 0.319 4.279 3.960 0.001 0.000 0.293 136 G HA3 0.319 4.279 3.960 0.001 0.000 0.293 136 G C -2.130 172.793 174.900 0.040 0.000 1.287 136 G CA -0.858 44.258 45.100 0.027 0.000 0.850 136 G HN 0.536 nan 8.290 nan 0.000 0.515 137 L N 1.724 122.968 121.223 0.035 0.000 2.417 137 L HA 0.380 4.721 4.340 0.001 0.000 0.259 137 L C -1.791 175.100 176.870 0.035 0.000 1.023 137 L CA -1.585 53.280 54.840 0.042 0.000 0.901 137 L CB 2.496 44.579 42.059 0.041 0.000 1.227 137 L HN 0.415 nan 8.230 nan 0.000 0.454 138 P HA 0.081 nan 4.420 nan 0.000 0.257 138 P C 0.613 177.931 177.300 0.030 0.000 1.325 138 P CA 0.042 63.157 63.100 0.026 0.000 0.850 138 P CB 0.629 32.341 31.700 0.020 0.000 1.324 139 E N 0.203 120.425 120.200 0.038 0.000 2.187 139 E HA -0.156 4.194 4.350 0.001 0.000 0.199 139 E C 1.922 178.541 176.600 0.032 0.000 1.004 139 E CA 0.943 57.367 56.400 0.040 0.000 0.813 139 E CB -1.212 28.517 29.700 0.048 0.000 0.736 139 E HN 0.058 nan 8.360 nan 0.000 0.468 140 V N 0.786 120.717 119.914 0.028 0.000 2.568 140 V HA -0.256 3.864 4.120 0.001 0.000 0.253 140 V C 1.955 178.061 176.094 0.020 0.000 1.072 140 V CA 2.162 64.476 62.300 0.023 0.000 1.084 140 V CB -0.491 31.344 31.823 0.020 0.000 0.676 140 V HN 0.475 nan 8.190 nan 0.000 0.469 141 S N -0.782 114.929 115.700 0.019 0.000 2.507 141 S HA 0.015 4.485 4.470 0.001 0.000 0.235 141 S C 1.496 176.105 174.600 0.016 0.000 0.988 141 S CA 1.292 59.501 58.200 0.015 0.000 0.944 141 S CB -0.349 62.858 63.200 0.013 0.000 0.762 141 S HN 0.607 nan 8.310 nan 0.000 0.526 142 L N 0.299 121.534 121.223 0.020 0.000 2.693 142 L HA 0.440 4.780 4.340 0.001 0.000 0.235 142 L C 1.692 178.574 176.870 0.021 0.000 1.127 142 L CA 0.265 55.117 54.840 0.021 0.000 0.914 142 L CB -0.052 42.023 42.059 0.026 0.000 1.193 142 L HN 0.503 nan 8.230 nan 0.000 0.502 143 G N 0.899 109.712 108.800 0.021 0.000 2.141 143 G HA2 -0.231 3.729 3.960 0.001 0.000 0.242 143 G HA3 -0.231 3.729 3.960 0.001 0.000 0.242 143 G C 0.157 175.072 174.900 0.025 0.000 0.982 143 G CA 0.181 45.293 45.100 0.020 0.000 0.662 143 G HN 0.250 nan 8.290 nan 0.000 0.527 144 V N -2.498 117.434 119.914 0.030 0.000 3.145 144 V HA 0.976 5.096 4.120 0.001 0.000 0.311 144 V C 0.181 176.296 176.094 0.035 0.000 1.238 144 V CA -0.644 61.677 62.300 0.036 0.000 1.066 144 V CB 1.687 33.539 31.823 0.047 0.000 1.144 144 V HN 1.255 nan 8.190 nan 0.000 0.465 145 L N -1.373 119.873 121.223 0.038 0.000 2.257 145 L HA 1.028 5.368 4.340 0.001 0.000 0.257 145 L C 0.346 177.242 176.870 0.043 0.000 1.033 145 L CA -0.836 54.025 54.840 0.035 0.000 0.835 145 L CB 0.923 42.998 42.059 0.027 0.000 1.398 145 L HN 1.082 nan 8.230 nan 0.000 0.429 146 A N 0.265 123.109 122.820 0.041 0.000 2.897 146 A HA 0.462 4.783 4.320 0.001 0.000 0.287 146 A C 1.130 178.735 177.584 0.035 0.000 1.748 146 A CA 0.275 52.340 52.037 0.047 0.000 1.397 146 A CB -1.633 17.393 19.000 0.044 0.000 1.049 146 A HN 1.064 nan 8.150 nan 0.000 0.592 147 G N 0.710 109.533 108.800 0.038 0.000 3.026 147 G HA2 0.164 4.125 3.960 0.001 0.000 0.208 147 G HA3 0.164 4.125 3.960 0.001 0.000 0.208 147 G C 0.591 175.482 174.900 -0.014 0.000 1.169 147 G CA 0.673 45.783 45.100 0.015 0.000 0.788 147 G HN 0.527 nan 8.290 nan 0.000 0.533 148 T N 0.463 115.013 114.554 -0.006 0.000 3.256 148 T HA 0.464 4.814 4.350 0.001 0.000 0.249 148 T C 1.464 176.142 174.700 -0.036 0.000 0.975 148 T CA 0.307 62.375 62.100 -0.053 0.000 1.011 148 T CB 0.312 69.156 68.868 -0.039 0.000 1.127 148 T HN 0.676 nan 8.240 nan 0.000 0.543 149 G N 0.963 109.745 108.800 -0.030 0.000 2.199 149 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 149 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 149 G C 1.238 176.138 174.900 -0.000 0.000 0.982 149 G CA 0.160 45.246 45.100 -0.022 0.000 0.632 149 G HN 0.697 nan 8.290 nan 0.000 0.529 150 G N 0.685 109.494 108.800 0.016 0.000 2.459 150 G HA2 -0.066 3.895 3.960 0.001 0.000 0.217 150 G HA3 -0.066 3.895 3.960 0.001 0.000 0.217 150 G C 2.044 176.957 174.900 0.022 0.000 1.183 150 G CA 3.023 48.139 45.100 0.027 0.000 0.776 150 G HN 1.590 nan 8.290 nan 0.000 0.552 151 T N -1.578 112.988 114.554 0.019 0.000 2.788 151 T HA -0.127 4.223 4.350 0.001 0.000 0.268 151 T C 2.254 176.966 174.700 0.019 0.000 1.044 151 T CA 1.796 63.908 62.100 0.021 0.000 1.139 151 T CB -0.208 68.671 68.868 0.017 0.000 0.867 151 T HN 0.228 nan 8.240 nan 0.000 0.454 152 Q N 1.009 120.815 119.800 0.009 0.000 2.062 152 Q HA 0.159 4.500 4.340 0.001 0.000 0.196 152 Q C 2.690 178.695 176.000 0.009 0.000 0.967 152 Q CA 1.162 56.969 55.803 0.006 0.000 0.832 152 Q CB -0.357 28.376 28.738 -0.008 0.000 0.899 152 Q HN 0.610 nan 8.270 nan 0.000 0.442 153 R N 0.148 120.651 120.500 0.004 0.000 2.090 153 R HA -0.046 4.295 4.340 0.001 0.000 0.228 153 R C 2.299 178.605 176.300 0.010 0.000 1.110 153 R CA 0.557 56.659 56.100 0.003 0.000 0.973 153 R CB -0.353 29.946 30.300 -0.001 0.000 0.869 153 R HN 0.106 nan 8.270 nan 0.000 0.440 154 L N 0.976 122.208 121.223 0.014 0.000 2.046 154 L HA -0.102 4.238 4.340 0.001 0.000 0.208 154 L C 2.285 179.168 176.870 0.021 0.000 1.077 154 L CA 1.876 56.725 54.840 0.015 0.000 0.747 154 L CB -0.643 41.427 42.059 0.018 0.000 0.896 154 L HN 0.111 nan 8.230 nan 0.000 0.432 155 A N -0.553 122.289 122.820 0.037 0.000 1.902 155 A HA -0.225 4.095 4.320 0.001 0.000 0.217 155 A C 2.420 180.043 177.584 0.064 0.000 1.181 155 A CA 1.863 53.940 52.037 0.066 0.000 0.623 155 A CB -0.522 18.534 19.000 0.094 0.000 0.818 155 A HN 0.494 nan 8.150 nan 0.000 0.443 156 R N -1.414 119.113 120.500 0.045 0.000 2.115 156 R HA 0.002 4.343 4.340 0.001 0.000 0.226 156 R C 2.043 178.355 176.300 0.021 0.000 1.100 156 R CA 1.166 57.288 56.100 0.037 0.000 0.980 156 R CB -0.340 29.972 30.300 0.021 0.000 0.875 156 R HN 0.492 nan 8.270 nan 0.000 0.445 157 L N 0.867 122.096 121.223 0.011 0.000 2.049 157 L HA 0.022 4.362 4.340 0.001 0.000 0.203 157 L C 1.828 178.694 176.870 -0.007 0.000 1.074 157 L CA 1.595 56.435 54.840 0.000 0.000 0.749 157 L CB -0.008 42.048 42.059 -0.005 0.000 0.907 157 L HN 0.180 nan 8.230 nan 0.000 0.439 158 I N -3.169 117.396 120.570 -0.009 0.000 4.018 158 I HA 0.558 4.729 4.170 0.001 0.000 0.337 158 I C 0.558 176.648 176.117 -0.046 0.000 1.327 158 I CA 0.169 61.454 61.300 -0.025 0.000 1.100 158 I CB -0.118 37.868 38.000 -0.025 0.000 1.025 158 I HN 0.239 nan 8.210 nan 0.000 0.396 159 G N 1.819 110.597 108.800 -0.038 0.000 2.885 159 G HA2 -0.223 3.738 3.960 0.001 0.000 0.685 159 G HA3 -0.223 3.738 3.960 0.001 0.000 0.685 159 G C -0.157 174.697 174.900 -0.077 0.000 1.216 159 G CA -0.210 44.828 45.100 -0.103 0.000 0.790 159 G HN 0.434 nan 8.290 nan 0.000 0.631 160 Y N 0.919 121.216 120.300 -0.005 0.000 2.181 160 Y HA 0.072 4.622 4.550 0.001 0.000 0.288 160 Y C 2.765 178.663 175.900 -0.004 0.000 1.146 160 Y CA 2.251 60.348 58.100 -0.005 0.000 1.164 160 Y CB -0.945 37.512 38.460 -0.005 0.000 0.982 160 Y HN 0.751 nan 8.280 nan 0.000 0.515 161 S N 0.399 115.991 115.700 -0.180 0.000 2.368 161 S HA -0.137 4.333 4.470 0.001 0.000 0.224 161 S C 2.115 176.690 174.600 -0.042 0.000 1.029 161 S CA 1.128 59.300 58.200 -0.047 0.000 0.988 161 S CB -0.267 62.840 63.200 -0.155 0.000 0.838 161 S HN 0.556 nan 8.310 nan 0.000 0.462 162 R N 0.494 120.940 120.500 -0.091 0.000 2.096 162 R HA 0.003 4.343 4.340 0.001 0.000 0.235 162 R C 2.531 178.821 176.300 -0.018 0.000 1.127 162 R CA 1.272 57.340 56.100 -0.053 0.000 0.968 162 R CB -0.459 29.801 30.300 -0.067 0.000 0.861 162 R HN 0.485 nan 8.270 nan 0.000 0.440 163 A N 1.068 123.887 122.820 -0.002 0.000 1.929 163 A HA -0.101 4.220 4.320 0.001 0.000 0.216 163 A C 2.101 179.703 177.584 0.031 0.000 1.176 163 A CA 0.721 52.770 52.037 0.019 0.000 0.628 163 A CB -0.396 18.626 19.000 0.037 0.000 0.816 163 A HN 0.301 nan 8.150 nan 0.000 0.444 164 L N 0.128 121.379 121.223 0.046 0.000 2.017 164 L HA -0.122 4.219 4.340 0.001 0.000 0.208 164 L C 1.339 178.227 176.870 0.030 0.000 1.073 164 L CA 1.724 56.593 54.840 0.049 0.000 0.745 164 L CB -0.385 41.718 42.059 0.073 0.000 0.894 164 L HN 0.505 nan 8.230 nan 0.000 0.432 168 I N 0.742 121.324 120.570 0.020 0.000 2.546 168 I HA 0.011 4.181 4.170 0.001 0.000 0.255 168 I C 2.209 178.335 176.117 0.015 0.000 1.163 168 I CA 1.728 63.039 61.300 0.018 0.000 1.457 168 I CB -0.455 37.556 38.000 0.018 0.000 1.092 168 I HN 0.053 nan 8.210 nan 0.000 0.434 169 T N -2.114 112.448 114.554 0.013 0.000 3.031 169 T HA 0.323 4.674 4.350 0.001 0.000 0.254 169 T C 1.783 176.490 174.700 0.011 0.000 1.060 169 T CA 0.706 62.812 62.100 0.010 0.000 1.135 169 T CB -0.085 68.787 68.868 0.008 0.000 0.896 169 T HN 0.682 nan 8.240 nan 0.000 0.472 170 G N 1.304 110.112 108.800 0.013 0.000 2.162 170 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 170 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 170 G C -0.204 174.702 174.900 0.010 0.000 0.976 170 G CA 0.208 45.316 45.100 0.014 0.000 0.655 170 G HN 0.687 nan 8.290 nan 0.000 0.533 171 E N 1.443 121.647 120.200 0.007 0.000 2.360 171 E HA 0.455 4.805 4.350 0.001 0.000 0.269 171 E C 1.056 177.658 176.600 0.004 0.000 1.022 171 E CA 0.508 56.911 56.400 0.003 0.000 0.887 171 E CB 0.637 30.338 29.700 0.002 0.000 0.990 171 E HN 0.433 nan 8.360 nan 0.000 0.426 172 T N 0.525 115.080 114.554 0.001 0.000 2.934 172 T HA 0.636 4.986 4.350 0.001 0.000 0.283 172 T C 0.351 175.053 174.700 0.002 0.000 1.005 172 T CA -0.868 61.233 62.100 0.003 0.000 1.041 172 T CB 0.617 69.484 68.868 -0.000 0.000 1.042 172 T HN 0.465 nan 8.240 nan 0.000 0.505 173 I N -1.359 119.213 120.570 0.003 0.000 3.436 173 I HA 0.747 4.917 4.170 0.001 0.000 0.300 173 I C 0.183 176.301 176.117 0.001 0.000 1.131 173 I CA -1.375 59.925 61.300 -0.001 0.000 1.001 173 I CB 1.930 39.926 38.000 -0.006 0.000 1.305 173 I HN 0.824 nan 8.210 nan 0.000 0.494 174 T N -1.988 112.563 114.554 -0.005 0.000 2.881 174 T HA 0.467 4.817 4.350 0.001 0.000 0.278 174 T C -2.090 172.599 174.700 -0.019 0.000 0.982 174 T CA -1.651 60.444 62.100 -0.008 0.000 0.989 174 T CB 1.318 70.180 68.868 -0.010 0.000 1.058 174 T HN 0.444 nan 8.240 nan 0.000 0.529 175 P HA -0.085 nan 4.420 nan 0.000 0.215 175 P C 1.595 178.867 177.300 -0.046 0.000 1.153 175 P CA 1.050 64.125 63.100 -0.042 0.000 0.853 175 P CB 0.023 31.696 31.700 -0.045 0.000 0.788 176 Q N -0.031 119.746 119.800 -0.037 0.000 2.061 176 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 176 Q C 2.086 178.066 176.000 -0.034 0.000 0.984 176 Q CA 1.699 57.480 55.803 -0.037 0.000 0.846 176 Q CB -0.987 27.735 28.738 -0.027 0.000 0.902 176 Q HN 0.413 nan 8.270 nan 0.000 0.421 177 E N 0.104 120.288 120.200 -0.027 0.000 2.110 177 E HA -0.168 4.182 4.350 0.001 0.000 0.193 177 E C 1.919 178.502 176.600 -0.028 0.000 0.988 177 E CA 0.885 57.270 56.400 -0.024 0.000 0.804 177 E CB -0.229 29.460 29.700 -0.018 0.000 0.745 177 E HN 0.391 nan 8.360 nan 0.000 0.458 178 A N 1.322 124.123 122.820 -0.032 0.000 1.902 178 A HA -0.174 4.147 4.320 0.001 0.000 0.217 178 A C 2.181 179.739 177.584 -0.043 0.000 1.181 178 A CA 1.066 53.081 52.037 -0.036 0.000 0.623 178 A CB -0.509 18.466 19.000 -0.041 0.000 0.818 178 A HN 0.226 nan 8.150 nan 0.000 0.443 179 L N 0.971 122.163 121.223 -0.051 0.000 2.046 179 L HA -0.185 4.155 4.340 0.001 0.000 0.208 179 L C 2.508 179.352 176.870 -0.044 0.000 1.077 179 L CA 2.713 57.518 54.840 -0.057 0.000 0.747 179 L CB -0.696 41.320 42.059 -0.072 0.000 0.896 179 L HN 0.676 nan 8.230 nan 0.000 0.432 180 E N 0.173 120.351 120.200 -0.037 0.000 2.204 180 E HA -0.218 4.132 4.350 0.001 0.000 0.194 180 E C 1.953 178.535 176.600 -0.030 0.000 0.989 180 E CA 1.755 58.137 56.400 -0.031 0.000 0.824 180 E CB -0.704 28.979 29.700 -0.027 0.000 0.756 180 E HN 0.777 nan 8.360 nan 0.000 0.477 181 I N -2.860 117.691 120.570 -0.030 0.000 3.793 181 I HA 0.432 4.602 4.170 0.001 0.000 0.315 181 I C 1.234 177.333 176.117 -0.030 0.000 1.275 181 I CA 0.347 61.628 61.300 -0.031 0.000 1.214 181 I CB 0.331 38.313 38.000 -0.030 0.000 1.018 181 I HN 0.145 nan 8.210 nan 0.000 0.439 182 G N 2.034 110.816 108.800 -0.030 0.000 2.136 182 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 182 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 182 G C 0.674 175.557 174.900 -0.028 0.000 0.989 182 G CA 0.422 45.506 45.100 -0.027 0.000 0.682 182 G HN 0.456 nan 8.290 nan 0.000 0.522 183 L N -0.220 120.984 121.223 -0.032 0.000 2.156 183 L HA 0.241 4.581 4.340 0.001 0.000 0.208 183 L C 1.551 178.394 176.870 -0.045 0.000 1.095 183 L CA 1.963 56.783 54.840 -0.034 0.000 0.770 183 L CB -0.027 42.013 42.059 -0.032 0.000 0.914 183 L HN 0.544 nan 8.230 nan 0.000 0.439 184 V N -4.392 115.492 119.914 -0.049 0.000 3.001 184 V HA 0.385 4.505 4.120 0.001 0.000 0.314 184 V C 0.066 176.137 176.094 -0.037 0.000 1.099 184 V CA -0.832 61.435 62.300 -0.054 0.000 0.989 184 V CB 1.724 33.503 31.823 -0.074 0.000 1.040 184 V HN 0.079 nan 8.190 nan 0.000 0.434 185 N N 0.678 119.382 118.700 0.007 0.000 2.405 185 N HA 0.249 4.990 4.740 0.001 0.000 0.175 185 N C 0.093 175.555 175.510 -0.080 0.000 1.051 185 N CA 0.217 53.283 53.050 0.028 0.000 0.899 185 N CB 0.162 38.736 38.487 0.146 0.000 1.000 185 N HN 0.553 nan 8.380 nan 0.000 0.451 186 R N 0.022 120.410 120.500 -0.187 0.000 2.643 186 R HA 0.453 4.793 4.340 0.001 0.000 0.269 186 R C -1.681 174.247 176.300 -0.620 0.000 1.037 186 R CA -0.595 55.153 56.100 -0.587 0.000 0.894 186 R CB 2.123 31.610 30.300 -1.356 0.000 1.238 186 R HN -0.235 nan 8.270 nan 0.000 0.459 187 V N 3.833 123.397 119.914 -0.583 0.000 2.409 187 V HA 0.487 4.608 4.120 0.001 0.000 0.290 187 V C -1.006 174.899 176.094 -0.314 0.000 1.017 187 V CA -0.573 61.504 62.300 -0.371 0.000 0.841 187 V CB 1.148 32.868 31.823 -0.172 0.000 1.003 187 V HN 0.475 nan 8.190 nan 0.000 0.426 188 F N 5.114 125.024 119.950 -0.066 0.000 2.497 188 F HA 0.648 5.176 4.527 0.001 0.000 0.331 188 F C -2.175 173.603 175.800 -0.036 0.000 1.060 188 F CA -3.179 54.784 58.000 -0.063 0.000 0.989 188 F CB 0.939 39.898 39.000 -0.069 0.000 1.245 188 F HN 0.249 nan 8.300 nan 0.000 0.486 189 P HA 0.041 nan 4.420 nan 0.000 0.267 189 P C 0.348 177.699 177.300 0.085 0.000 1.205 189 P CA 0.198 63.351 63.100 0.088 0.000 0.765 189 P CB 0.741 32.472 31.700 0.053 0.000 0.828 190 Q N 5.232 125.067 119.800 0.058 0.000 2.084 190 Q HA -0.298 4.043 4.340 0.001 0.000 0.215 190 Q C 1.849 177.878 176.000 0.049 0.000 1.020 190 Q CA 2.980 58.813 55.803 0.050 0.000 0.887 190 Q CB -1.267 27.485 28.738 0.024 0.000 0.975 190 Q HN 0.535 nan 8.270 nan 0.000 0.413 191 A N -0.615 122.225 122.820 0.032 0.000 2.216 191 A HA -0.111 4.210 4.320 0.001 0.000 0.214 191 A C 1.241 178.834 177.584 0.015 0.000 1.160 191 A CA 1.432 53.483 52.037 0.024 0.000 0.725 191 A CB -0.276 18.733 19.000 0.015 0.000 0.784 191 A HN 0.563 nan 8.150 nan 0.000 0.472 192 E N -1.606 118.601 120.200 0.012 0.000 2.526 192 E HA 0.038 4.388 4.350 0.001 0.000 0.208 192 E C 1.210 177.776 176.600 -0.056 0.000 0.997 192 E CA 0.283 56.662 56.400 -0.036 0.000 0.961 192 E CB 0.257 29.917 29.700 -0.067 0.000 1.030 192 E HN 0.450 nan 8.360 nan 0.000 0.483 193 T N 1.279 115.865 114.554 0.053 0.000 2.635 193 T HA -0.189 4.161 4.350 0.001 0.000 0.267 193 T C 1.824 176.589 174.700 0.108 0.000 1.040 193 T CA 1.197 63.394 62.100 0.161 0.000 1.156 193 T CB -0.089 68.898 68.868 0.198 0.000 0.863 193 T HN 0.158 nan 8.240 nan 0.000 0.430 194 R N 0.603 121.150 120.500 0.079 0.000 2.081 194 R HA -0.060 4.280 4.340 0.001 0.000 0.235 194 R C 2.614 178.931 176.300 0.028 0.000 1.131 194 R CA 1.313 57.458 56.100 0.076 0.000 0.960 194 R CB -0.276 30.069 30.300 0.075 0.000 0.856 194 R HN 0.565 nan 8.270 nan 0.000 0.436 195 E N 1.101 121.287 120.200 -0.023 0.000 2.023 195 E HA -0.212 4.138 4.350 0.001 0.000 0.196 195 E C 2.006 178.531 176.600 -0.125 0.000 1.003 195 E CA 1.310 57.674 56.400 -0.060 0.000 0.809 195 E CB 0.105 29.760 29.700 -0.074 0.000 0.755 195 E HN 0.257 nan 8.360 nan 0.000 0.449 196 R N -0.341 119.979 120.500 -0.300 0.000 2.115 196 R HA -0.050 4.291 4.340 0.001 0.000 0.230 196 R C 2.435 178.547 176.300 -0.313 0.000 1.111 196 R CA 1.501 57.273 56.100 -0.546 0.000 0.976 196 R CB -0.269 29.212 30.300 -1.364 0.000 0.870 196 R HN 0.201 nan 8.270 nan 0.000 0.445 197 T N 0.759 115.283 114.554 -0.050 0.000 2.737 197 T HA -0.095 4.256 4.350 0.001 0.000 0.265 197 T C 1.792 176.649 174.700 0.262 0.000 1.038 197 T CA 1.143 63.445 62.100 0.337 0.000 1.144 197 T CB -0.086 69.019 68.868 0.395 0.000 0.866 197 T HN 0.251 nan 8.240 nan 0.000 0.434 198 R N 0.743 121.325 120.500 0.137 0.000 2.096 198 R HA -0.056 4.285 4.340 0.001 0.000 0.235 198 R C 2.547 178.914 176.300 0.110 0.000 1.127 198 R CA 1.302 57.471 56.100 0.116 0.000 0.968 198 R CB -0.149 30.193 30.300 0.069 0.000 0.861 198 R HN 0.531 nan 8.270 nan 0.000 0.440 199 E N -0.190 120.054 120.200 0.072 0.000 2.110 199 E HA -0.243 4.108 4.350 0.001 0.000 0.193 199 E C 1.610 178.279 176.600 0.116 0.000 0.988 199 E CA 1.080 57.510 56.400 0.051 0.000 0.804 199 E CB -0.083 29.607 29.700 -0.018 0.000 0.745 199 E HN 0.357 nan 8.360 nan 0.000 0.458 200 Y N 0.591 120.927 120.300 0.061 0.000 2.163 200 Y HA -0.136 4.415 4.550 0.001 0.000 0.288 200 Y C 2.087 178.065 175.900 0.130 0.000 1.136 200 Y CA 1.749 59.927 58.100 0.129 0.000 1.147 200 Y CB -0.511 38.120 38.460 0.284 0.000 0.987 200 Y HN 0.135 nan 8.280 nan 0.000 0.509 201 A N 0.592 123.648 122.820 0.393 0.000 1.902 201 A HA -0.181 4.139 4.320 0.001 0.000 0.217 201 A C 2.312 179.959 177.584 0.105 0.000 1.181 201 A CA 1.698 53.879 52.037 0.241 0.000 0.623 201 A CB -0.630 18.483 19.000 0.188 0.000 0.818 201 A HN 0.520 nan 8.150 nan 0.000 0.443 202 R N -0.209 120.343 120.500 0.086 0.000 2.083 202 R HA -0.151 4.189 4.340 0.001 0.000 0.237 202 R C 2.226 178.538 176.300 0.019 0.000 1.137 202 R CA 1.822 57.950 56.100 0.048 0.000 0.951 202 R CB -0.331 29.994 30.300 0.042 0.000 0.851 202 R HN 0.513 nan 8.270 nan 0.000 0.434 203 K N 0.527 120.920 120.400 -0.013 0.000 2.103 203 K HA -0.137 4.183 4.320 0.001 0.000 0.207 203 K C 2.176 178.733 176.600 -0.072 0.000 1.048 203 K CA 1.203 57.459 56.287 -0.052 0.000 0.930 203 K CB -0.158 32.271 32.500 -0.119 0.000 0.716 203 K HN 0.177 nan 8.250 nan 0.000 0.444 204 L N 0.295 121.463 121.223 -0.092 0.000 2.005 204 L HA -0.156 4.184 4.340 0.001 0.000 0.207 204 L C 2.586 179.430 176.870 -0.044 0.000 1.072 204 L CA 1.134 55.925 54.840 -0.082 0.000 0.744 204 L CB -0.615 41.423 42.059 -0.035 0.000 0.895 204 L HN 0.195 nan 8.230 nan 0.000 0.433 205 A N -0.230 122.588 122.820 -0.004 0.000 2.024 205 A HA -0.180 4.141 4.320 0.001 0.000 0.220 205 A C 1.827 179.429 177.584 0.029 0.000 1.164 205 A CA 1.575 53.620 52.037 0.013 0.000 0.643 205 A CB -0.473 18.545 19.000 0.030 0.000 0.806 205 A HN 0.470 nan 8.150 nan 0.000 0.451 206 N N -0.130 118.594 118.700 0.039 0.000 2.336 206 N HA 0.020 4.761 4.740 0.001 0.000 0.189 206 N C 0.662 176.273 175.510 0.169 0.000 1.113 206 N CA 0.792 53.904 53.050 0.103 0.000 0.858 206 N CB 0.203 38.746 38.487 0.093 0.000 0.970 206 N HN 0.671 nan 8.380 nan 0.000 0.471 207 S N -0.312 115.378 115.700 -0.016 0.000 2.667 207 S HA 0.612 5.082 4.470 0.001 0.000 0.292 207 S C 0.289 174.395 174.600 -0.822 0.000 1.108 207 S CA -0.794 57.216 58.200 -0.316 0.000 0.992 207 S CB 0.995 64.027 63.200 -0.279 0.000 1.269 207 S HN 0.028 nan 8.310 nan 0.000 0.528 208 A N 1.865 123.831 122.820 -1.423 0.000 2.906 208 A HA 0.397 4.718 4.320 0.001 0.000 0.289 208 A C 1.448 178.765 177.584 -0.444 0.000 1.675 208 A CA 0.018 51.372 52.037 -1.138 0.000 1.372 208 A CB -1.618 16.542 19.000 -1.399 0.000 1.091 208 A HN 0.954 nan 8.150 nan 0.000 0.579 209 T N -0.802 113.616 114.554 -0.227 0.000 2.897 209 T HA -0.257 4.093 4.350 0.001 0.000 0.271 209 T C 1.573 176.280 174.700 0.011 0.000 1.084 209 T CA 1.688 63.735 62.100 -0.088 0.000 1.123 209 T CB -0.437 68.411 68.868 -0.034 0.000 0.865 209 T HN 0.575 nan 8.240 nan 0.000 0.496 210 Y N 2.353 122.571 120.300 -0.136 0.000 2.263 210 Y HA 0.334 4.884 4.550 0.001 0.000 0.292 210 Y C 2.709 178.527 175.900 -0.137 0.000 1.130 210 Y CA 0.100 58.136 58.100 -0.106 0.000 1.179 210 Y CB -1.124 37.291 38.460 -0.075 0.000 0.998 210 Y HN 0.336 nan 8.280 nan 0.000 0.532 211 A N -0.773 121.979 122.820 -0.113 0.000 1.898 211 A HA -0.090 4.231 4.320 0.001 0.000 0.216 211 A C 2.475 179.959 177.584 -0.166 0.000 1.181 211 A CA 1.723 53.622 52.037 -0.231 0.000 0.620 211 A CB -1.210 17.624 19.000 -0.277 0.000 0.819 211 A HN 0.230 nan 8.150 nan 0.000 0.442 212 V N -0.304 119.528 119.914 -0.136 0.000 2.287 212 V HA -0.247 3.873 4.120 0.001 0.000 0.248 212 V C 2.857 178.924 176.094 -0.044 0.000 1.053 212 V CA 2.449 64.695 62.300 -0.091 0.000 1.027 212 V CB -0.785 30.989 31.823 -0.081 0.000 0.646 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 S N 0.196 115.890 115.700 -0.010 0.000 2.348 213 S HA -0.224 4.247 4.470 0.001 0.000 0.221 213 S C 1.876 176.472 174.600 -0.008 0.000 1.033 213 S CA 2.041 60.255 58.200 0.024 0.000 1.010 213 S CB -0.467 62.781 63.200 0.080 0.000 0.891 213 S HN 0.653 nan 8.310 nan 0.000 0.442 214 N N 1.204 119.871 118.700 -0.055 0.000 2.223 214 N HA 0.077 4.818 4.740 0.001 0.000 0.185 214 N C 1.604 177.026 175.510 -0.148 0.000 1.016 214 N CA 1.035 54.003 53.050 -0.138 0.000 0.863 214 N CB -0.413 37.909 38.487 -0.276 0.000 0.983 214 N HN 0.480 nan 8.380 nan 0.000 0.429 215 I N 0.683 121.179 120.570 -0.124 0.000 2.202 215 I HA -0.232 3.939 4.170 0.001 0.000 0.242 215 I C 2.456 178.543 176.117 -0.050 0.000 1.091 215 I CA 0.955 62.194 61.300 -0.101 0.000 1.368 215 I CB -0.184 37.764 38.000 -0.087 0.000 1.058 215 I HN 0.117 nan 8.210 nan 0.000 0.410 216 K N 1.727 122.113 120.400 -0.023 0.000 2.057 216 K HA -0.170 4.150 4.320 0.001 0.000 0.207 216 K C 2.030 178.642 176.600 0.020 0.000 1.049 216 K CA 1.677 57.970 56.287 0.010 0.000 0.931 216 K CB -0.342 32.176 32.500 0.030 0.000 0.714 216 K HN 0.327 nan 8.250 nan 0.000 0.440 217 L N 0.565 121.795 121.223 0.011 0.000 2.056 217 L HA -0.119 4.222 4.340 0.001 0.000 0.207 217 L C 2.774 179.716 176.870 0.120 0.000 1.078 217 L CA 1.144 56.019 54.840 0.057 0.000 0.749 217 L CB -0.619 41.458 42.059 0.030 0.000 0.901 217 L HN 0.186 nan 8.230 nan 0.000 0.433 218 A N 0.324 123.131 122.820 -0.022 0.000 1.883 218 A HA -0.116 4.205 4.320 0.001 0.000 0.217 218 A C 1.468 179.127 177.584 0.125 0.000 1.186 218 A CA 1.078 53.101 52.037 -0.022 0.000 0.624 218 A CB -0.622 18.288 19.000 -0.150 0.000 0.822 218 A HN 0.260 nan 8.150 nan 0.000 0.444 222 G N 2.257 111.102 108.800 0.075 0.000 2.484 222 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 222 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 222 G C 1.422 176.333 174.900 0.018 0.000 1.130 222 G CA 1.101 46.248 45.100 0.080 0.000 0.784 222 G HN 0.406 nan 8.290 nan 0.000 0.543 223 K N 0.166 120.573 120.400 0.012 0.000 2.442 223 K HA 0.072 4.393 4.320 0.001 0.000 0.198 223 K C 0.418 177.007 176.600 -0.018 0.000 1.042 223 K CA 0.512 56.799 56.287 0.001 0.000 0.958 223 K CB 0.135 32.638 32.500 0.005 0.000 0.766 223 K HN 0.138 nan 8.250 nan 0.000 0.474 227 L N 1.409 122.634 121.223 0.003 0.000 2.013 227 L HA -0.152 4.188 4.340 0.001 0.000 0.212 227 L C 1.743 178.620 176.870 0.012 0.000 1.073 227 L CA 2.377 57.222 54.840 0.009 0.000 0.753 227 L CB -0.617 41.446 42.059 0.008 0.000 0.890 227 L HN 0.604 nan 8.230 nan 0.000 0.432 228 N N -0.804 117.901 118.700 0.008 0.000 2.205 228 N HA -0.165 4.575 4.740 0.001 0.000 0.186 228 N C 1.601 177.119 175.510 0.015 0.000 1.015 228 N CA 1.924 54.980 53.050 0.010 0.000 0.862 228 N CB 0.187 38.678 38.487 0.006 0.000 0.986 228 N HN 0.467 nan 8.380 nan 0.000 0.429 229 V N -2.858 117.064 119.914 0.014 0.000 3.307 229 V HA 0.356 4.476 4.120 0.001 0.000 0.253 229 V C 2.275 178.396 176.094 0.044 0.000 1.149 229 V CA 0.778 63.091 62.300 0.021 0.000 1.112 229 V CB -0.326 31.500 31.823 0.006 0.000 0.777 229 V HN 0.158 nan 8.190 nan 0.000 0.464 230 A N 1.424 124.268 122.820 0.040 0.000 1.933 230 A HA -0.033 4.287 4.320 0.001 0.000 0.218 230 A C 2.122 179.767 177.584 0.102 0.000 1.175 230 A CA 2.159 54.241 52.037 0.076 0.000 0.628 230 A CB -0.657 18.373 19.000 0.049 0.000 0.814 230 A HN 0.556 nan 8.150 nan 0.000 0.444 231 I N -0.922 119.681 120.570 0.055 0.000 2.614 231 I HA -0.184 3.986 4.170 0.001 0.000 0.258 231 I C 2.479 178.617 176.117 0.034 0.000 1.189 231 I CA 0.545 61.865 61.300 0.033 0.000 1.462 231 I CB -0.260 37.750 38.000 0.017 0.000 1.092 231 I HN 0.213 nan 8.210 nan 0.000 0.442 232 R N 0.111 120.645 120.500 0.055 0.000 2.073 232 R HA -0.166 4.174 4.340 0.001 0.000 0.229 232 R C 2.198 178.547 176.300 0.082 0.000 1.120 232 R CA 1.297 57.430 56.100 0.054 0.000 0.967 232 R CB -0.991 29.342 30.300 0.054 0.000 0.862 232 R HN 0.364 nan 8.270 nan 0.000 0.436 233 Y N 2.398 122.683 120.300 -0.026 0.000 2.181 233 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 233 Y C 2.353 178.226 175.900 -0.045 0.000 1.146 233 Y CA 1.809 59.889 58.100 -0.032 0.000 1.164 233 Y CB -0.260 38.181 38.460 -0.030 0.000 0.982 233 Y HN 0.200 nan 8.280 nan 0.000 0.515 234 E N -0.584 119.558 120.200 -0.097 0.000 2.150 234 E HA -0.126 4.225 4.350 0.001 0.000 0.193 234 E C 2.320 178.806 176.600 -0.191 0.000 0.985 234 E CA 1.126 57.405 56.400 -0.202 0.000 0.814 234 E CB -0.620 29.027 29.700 -0.088 0.000 0.752 234 E HN 0.575 nan 8.360 nan 0.000 0.466 235 G N 0.717 109.454 108.800 -0.105 0.000 2.422 235 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 235 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 235 G C 1.423 176.262 174.900 -0.101 0.000 1.140 235 G CA 0.424 45.474 45.100 -0.083 0.000 0.775 235 G HN 0.171 nan 8.290 nan 0.000 0.545 236 E N 0.428 120.563 120.200 -0.108 0.000 2.107 236 E HA 0.049 4.399 4.350 0.001 0.000 0.191 236 E C 2.638 179.133 176.600 -0.175 0.000 0.982 236 E CA 0.232 56.573 56.400 -0.098 0.000 0.809 236 E CB -0.305 29.365 29.700 -0.049 0.000 0.756 236 E HN 0.419 nan 8.360 nan 0.000 0.459 237 L N 0.661 121.712 121.223 -0.285 0.000 2.093 237 L HA -0.203 4.137 4.340 0.001 0.000 0.208 237 L C 2.642 179.301 176.870 -0.352 0.000 1.085 237 L CA 1.078 55.717 54.840 -0.336 0.000 0.755 237 L CB -0.222 41.574 42.059 -0.438 0.000 0.904 237 L HN 0.109 nan 8.230 nan 0.000 0.435 238 Q N 0.385 119.974 119.800 -0.351 0.000 2.119 238 Q HA -0.172 4.168 4.340 0.001 0.000 0.201 238 Q C 1.788 177.490 176.000 -0.497 0.000 0.972 238 Q CA 1.731 57.234 55.803 -0.500 0.000 0.847 238 Q CB -0.122 28.332 28.738 -0.474 0.000 0.903 238 Q HN 0.479 nan 8.270 nan 0.000 0.433 239 N N -0.724 117.847 118.700 -0.216 0.000 2.069 239 N HA -0.150 4.590 4.740 0.001 0.000 0.191 239 N C 1.564 177.043 175.510 -0.052 0.000 1.031 239 N CA 1.290 54.326 53.050 -0.023 0.000 0.852 239 N CB -0.122 38.373 38.487 0.014 0.000 1.018 239 N HN 0.217 nan 8.380 nan 0.000 0.423 240 L N 0.344 121.486 121.223 -0.134 0.000 2.079 240 L HA -0.173 4.167 4.340 0.001 0.000 0.210 240 L C 1.870 178.606 176.870 -0.224 0.000 1.081 240 L CA 0.634 55.402 54.840 -0.121 0.000 0.752 240 L CB -0.199 41.776 42.059 -0.138 0.000 0.896 240 L HN 0.215 nan 8.230 nan 0.000 0.433 241 L N -1.565 119.416 121.223 -0.402 0.000 2.109 241 L HA -0.130 4.210 4.340 0.001 0.000 0.207 241 L C 2.184 178.959 176.870 -0.158 0.000 1.086 241 L CA 1.604 56.184 54.840 -0.434 0.000 0.760 241 L CB -0.845 40.889 42.059 -0.542 0.000 0.910 241 L HN 0.080 nan 8.230 nan 0.000 0.437 242 F N -0.225 119.666 119.950 -0.098 0.000 2.365 242 F HA -0.115 4.413 4.527 0.001 0.000 0.300 242 F C 2.103 177.894 175.800 -0.014 0.000 1.090 242 F CA 0.720 58.692 58.000 -0.047 0.000 1.408 242 F CB -0.498 38.476 39.000 -0.044 0.000 1.060 242 F HN 0.026 nan 8.300 nan 0.000 0.534 243 R N -0.179 120.423 120.500 0.170 0.000 2.317 243 R HA 0.104 4.445 4.340 0.001 0.000 0.208 243 R C 0.853 177.233 176.300 0.134 0.000 0.914 243 R CA 0.176 56.353 56.100 0.129 0.000 1.060 243 R CB -0.311 30.051 30.300 0.104 0.000 1.015 243 R HN 0.180 nan 8.270 nan 0.000 0.498 244 S N -0.703 115.086 115.700 0.148 0.000 2.669 244 S HA 0.170 4.640 4.470 0.001 0.000 0.270 244 S C 0.835 175.538 174.600 0.173 0.000 1.225 244 S CA -0.725 57.600 58.200 0.209 0.000 0.991 244 S CB 1.589 64.982 63.200 0.321 0.000 0.987 244 S HN 0.173 nan 8.310 nan 0.000 0.552 245 E N 0.277 120.581 120.200 0.174 0.000 2.112 245 E HA -0.078 4.272 4.350 0.001 0.000 0.190 245 E C 0.982 177.695 176.600 0.189 0.000 0.979 245 E CA 0.959 57.447 56.400 0.146 0.000 0.814 245 E CB -0.172 29.597 29.700 0.115 0.000 0.762 245 E HN 0.675 nan 8.360 nan 0.000 0.460 246 D N 0.872 121.428 120.400 0.259 0.000 2.178 246 D HA -0.133 4.507 4.640 0.001 0.000 0.201 246 D C 1.814 178.353 176.300 0.399 0.000 0.980 246 D CA 1.225 55.468 54.000 0.406 0.000 0.842 246 D CB -0.145 40.912 40.800 0.428 0.000 0.948 246 D HN 0.173 nan 8.370 nan 0.000 0.472 247 A N 0.825 123.794 122.820 0.249 0.000 1.877 247 A HA -0.221 4.100 4.320 0.001 0.000 0.216 247 A C 2.013 179.713 177.584 0.194 0.000 1.186 247 A CA 1.545 53.707 52.037 0.208 0.000 0.620 247 A CB -0.387 18.714 19.000 0.168 0.000 0.822 247 A HN 0.124 nan 8.150 nan 0.000 0.443 248 K N -0.582 119.913 120.400 0.158 0.000 1.991 248 K HA -0.226 4.095 4.320 0.001 0.000 0.212 248 K C 2.166 178.826 176.600 0.101 0.000 1.049 248 K CA 1.759 58.113 56.287 0.112 0.000 0.932 248 K CB -0.201 32.352 32.500 0.089 0.000 0.717 248 K HN 0.490 nan 8.250 nan 0.000 0.441 249 E N 0.516 120.777 120.200 0.102 0.000 2.058 249 E HA -0.157 4.193 4.350 0.001 0.000 0.194 249 E C 1.998 178.601 176.600 0.004 0.000 0.997 249 E CA 1.921 58.336 56.400 0.025 0.000 0.801 249 E CB -0.654 29.040 29.700 -0.010 0.000 0.746 249 E HN 0.341 nan 8.360 nan 0.000 0.450 250 G N 0.006 108.903 108.800 0.160 0.000 2.418 250 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 250 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 250 G C 1.406 176.424 174.900 0.196 0.000 1.158 250 G CA 1.023 46.276 45.100 0.255 0.000 0.771 250 G HN 0.274 nan 8.290 nan 0.000 0.545 251 L N 1.057 122.376 121.223 0.160 0.000 2.109 251 L HA 0.066 4.406 4.340 0.001 0.000 0.207 251 L C 3.099 180.060 176.870 0.151 0.000 1.086 251 L CA 1.464 56.386 54.840 0.135 0.000 0.760 251 L CB -0.670 41.446 42.059 0.094 0.000 0.910 251 L HN 0.133 nan 8.230 nan 0.000 0.437 252 S N -0.362 115.396 115.700 0.097 0.000 2.348 252 S HA -0.181 4.289 4.470 0.001 0.000 0.221 252 S C 2.211 176.848 174.600 0.061 0.000 1.033 252 S CA 1.174 59.413 58.200 0.066 0.000 1.010 252 S CB -0.553 62.664 63.200 0.028 0.000 0.891 252 S HN 0.480 nan 8.310 nan 0.000 0.442 253 A N 0.815 123.653 122.820 0.030 0.000 1.948 253 A HA -0.161 4.160 4.320 0.001 0.000 0.220 253 A C 1.919 179.535 177.584 0.053 0.000 1.177 253 A CA 1.713 53.746 52.037 -0.005 0.000 0.636 253 A CB -0.873 18.073 19.000 -0.090 0.000 0.815 253 A HN 0.521 nan 8.150 nan 0.000 0.449 254 F N 0.230 120.177 119.950 -0.006 0.000 2.113 254 F HA -0.064 4.464 4.527 0.001 0.000 0.297 254 F C 1.916 177.720 175.800 0.007 0.000 1.103 254 F CA 1.694 59.703 58.000 0.014 0.000 1.248 254 F CB -0.158 38.867 39.000 0.041 0.000 0.999 254 F HN 0.130 nan 8.300 nan 0.000 0.475 255 L N -0.187 121.152 121.223 0.193 0.000 2.156 255 L HA -0.124 4.216 4.340 0.001 0.000 0.208 255 L C 1.719 178.573 176.870 -0.027 0.000 1.095 255 L CA 1.311 56.199 54.840 0.081 0.000 0.770 255 L CB -0.588 41.551 42.059 0.132 0.000 0.914 255 L HN 0.142 nan 8.230 nan 0.000 0.439 256 E N 0.198 120.387 120.200 -0.019 0.000 2.476 256 E HA -0.010 4.341 4.350 0.001 0.000 0.191 256 E C -0.285 176.271 176.600 -0.072 0.000 1.064 256 E CA -0.182 56.194 56.400 -0.039 0.000 0.866 256 E CB 0.205 29.891 29.700 -0.023 0.000 0.952 256 E HN 0.228 nan 8.360 nan 0.000 0.492 257 K N 1.140 121.467 120.400 -0.121 0.000 3.490 257 K HA -0.260 4.061 4.320 0.001 0.000 0.273 257 K C -0.545 175.997 176.600 -0.098 0.000 0.916 257 K CA 0.604 56.801 56.287 -0.150 0.000 0.718 257 K CB -1.514 30.894 32.500 -0.153 0.000 1.477 257 K HN 0.207 nan 8.250 nan 0.000 0.452 258 R N -1.056 119.395 120.500 -0.081 0.000 2.774 258 R HA 0.302 4.643 4.340 0.001 0.000 0.272 258 R C -0.954 175.298 176.300 -0.081 0.000 1.000 258 R CA -1.213 54.843 56.100 -0.072 0.000 0.906 258 R CB 0.924 31.183 30.300 -0.068 0.000 1.227 258 R HN 0.168 nan 8.270 nan 0.000 0.468 259 Q N 2.920 122.670 119.800 -0.084 0.000 2.255 259 Q HA 0.145 4.485 4.340 0.001 0.000 0.280 259 Q C -1.719 174.158 176.000 -0.205 0.000 1.068 259 Q CA -1.561 54.177 55.803 -0.108 0.000 0.911 259 Q CB 0.707 29.396 28.738 -0.081 0.000 1.157 259 Q HN 0.462 nan 8.270 nan 0.000 0.380 260 P HA 0.067 nan 4.420 nan 0.000 0.275 260 P C -1.125 175.705 177.300 -0.783 0.000 1.228 260 P CA -0.194 62.522 63.100 -0.640 0.000 0.786 260 P CB 0.691 31.773 31.700 -1.031 0.000 0.927 261 N N 2.517 120.849 118.700 -0.614 0.000 2.707 261 N HA 0.119 4.859 4.740 0.001 0.000 0.235 261 N C -0.442 174.898 175.510 -0.283 0.000 1.028 261 N CA -0.224 52.593 53.050 -0.389 0.000 0.906 261 N CB 0.240 38.618 38.487 -0.181 0.000 1.131 261 N HN 0.448 nan 8.380 nan 0.000 0.509 262 W N 1.503 122.818 121.300 0.026 0.000 2.210 262 W HA 0.134 4.795 4.660 0.001 0.000 0.330 262 W C 1.421 177.954 176.519 0.024 0.000 1.334 262 W CA -0.632 56.731 57.345 0.030 0.000 1.227 262 W CB 1.060 30.538 29.460 0.030 0.000 1.178 262 W HN 0.269 nan 8.180 nan 0.000 0.560 263 K N 1.733 122.305 120.400 0.287 0.000 2.380 263 K HA 0.195 4.515 4.320 0.001 0.000 0.198 263 K C 1.461 178.133 176.600 0.120 0.000 1.070 263 K CA 0.454 56.834 56.287 0.155 0.000 1.040 263 K CB 0.859 33.423 32.500 0.107 0.000 0.903 263 K HN 0.844 nan 8.250 nan 0.000 0.549 264 G N 2.235 111.125 108.800 0.150 0.000 2.176 264 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 264 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 264 G C 0.208 175.092 174.900 -0.026 0.000 0.979 264 G CA 0.731 45.868 45.100 0.061 0.000 0.641 264 G HN 0.401 nan 8.290 nan 0.000 0.530 265 I N 0.000 120.584 120.570 0.023 0.000 2.984 265 I HA 0.000 4.170 4.170 0.001 0.000 0.288 265 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 265 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494