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 2ahl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL 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 0.000 174.746 174.700 0.077 0.000 1.109 2 T CA 0.000 62.139 62.100 0.065 0.000 1.349 2 T CB 0.000 68.904 68.868 0.059 0.000 0.612 3 V N 2.158 122.103 119.914 0.051 0.000 2.487 3 V HA 0.564 4.691 4.120 0.013 0.000 0.298 3 V C -0.085 176.037 176.094 0.047 0.000 1.028 3 V CA -0.943 61.391 62.300 0.057 0.000 0.860 3 V CB 1.803 33.666 31.823 0.067 0.000 0.991 3 V HN 0.328 nan 8.190 nan 0.000 0.427 4 R N 3.893 124.416 120.500 0.037 0.000 2.221 4 R HA 0.529 4.877 4.340 0.013 0.000 0.327 4 R C -0.634 175.859 176.300 0.321 0.000 1.033 4 R CA -0.572 55.594 56.100 0.111 0.000 0.887 4 R CB 1.471 31.779 30.300 0.013 0.000 1.057 4 R HN 0.627 nan 8.270 nan 0.000 0.455 5 K N 1.506 122.004 120.400 0.162 0.000 2.166 5 K HA 0.188 4.516 4.320 0.013 0.000 0.245 5 K C -0.066 176.277 176.600 -0.427 0.000 0.967 5 K CA -1.014 55.291 56.287 0.030 0.000 0.863 5 K CB 1.067 33.557 32.500 -0.017 0.000 1.107 5 K HN 0.306 nan 8.250 nan 0.000 0.436 6 N N 2.354 120.626 118.700 -0.714 0.000 2.447 6 N HA -0.092 4.656 4.740 0.013 0.000 0.263 6 N C 0.720 175.958 175.510 -0.452 0.000 1.226 6 N CA 0.405 52.825 53.050 -1.051 0.000 0.906 6 N CB 1.121 39.279 38.487 -0.548 0.000 1.060 6 N HN 0.619 nan 8.380 nan 0.000 0.468 7 Q N 4.257 123.840 119.800 -0.361 0.000 2.173 7 Q HA -0.171 4.177 4.340 0.013 0.000 0.208 7 Q C 1.542 177.533 176.000 -0.015 0.000 0.989 7 Q CA 2.357 58.102 55.803 -0.097 0.000 0.872 7 Q CB -0.613 28.039 28.738 -0.144 0.000 0.909 7 Q HN 0.586 nan 8.270 nan 0.000 0.420 8 A N 0.584 123.350 122.820 -0.090 0.000 2.125 8 A HA -0.108 4.220 4.320 0.013 0.000 0.219 8 A C 2.134 179.693 177.584 -0.041 0.000 1.156 8 A CA 1.599 53.608 52.037 -0.046 0.000 0.671 8 A CB -0.861 18.107 19.000 -0.054 0.000 0.794 8 A HN 0.669 nan 8.150 nan 0.000 0.459 9 T N -2.805 111.707 114.554 -0.070 0.000 3.069 9 T HA 0.412 4.769 4.350 0.013 0.000 0.252 9 T C 0.494 175.157 174.700 -0.061 0.000 1.053 9 T CA -0.368 61.698 62.100 -0.058 0.000 0.964 9 T CB -0.466 68.367 68.868 -0.059 0.000 1.005 9 T HN 0.212 nan 8.240 nan 0.000 0.532 10 L N 3.462 124.638 121.223 -0.078 0.000 2.483 10 L HA 0.282 4.630 4.340 0.013 0.000 0.276 10 L C 1.307 178.111 176.870 -0.111 0.000 1.213 10 L CA -0.397 54.374 54.840 -0.114 0.000 0.843 10 L CB 0.343 42.281 42.059 -0.202 0.000 1.107 10 L HN 0.370 nan 8.230 nan 0.000 0.487 11 T N -0.892 113.601 114.554 -0.102 0.000 2.847 11 T HA 0.382 4.740 4.350 0.013 0.000 0.279 11 T C 1.134 175.766 174.700 -0.113 0.000 0.984 11 T CA -0.227 61.822 62.100 -0.084 0.000 0.988 11 T CB 1.558 70.390 68.868 -0.060 0.000 1.040 11 T HN 0.634 nan 8.240 nan 0.000 0.528 12 A N 0.493 123.260 122.820 -0.089 0.000 1.908 12 A HA -0.108 4.220 4.320 0.013 0.000 0.218 12 A C 2.013 179.539 177.584 -0.097 0.000 1.181 12 A CA 2.218 54.198 52.037 -0.095 0.000 0.627 12 A CB -1.373 17.589 19.000 -0.062 0.000 0.818 12 A HN 1.025 nan 8.150 nan 0.000 0.445 13 D N -0.746 119.611 120.400 -0.073 0.000 2.117 13 D HA -0.137 4.510 4.640 0.013 0.000 0.197 13 D C 1.924 178.185 176.300 -0.064 0.000 0.987 13 D CA 1.584 55.549 54.000 -0.059 0.000 0.829 13 D CB -0.141 40.634 40.800 -0.042 0.000 0.961 13 D HN 0.625 nan 8.370 nan 0.000 0.460 14 E N -0.154 119.997 120.200 -0.080 0.000 2.077 14 E HA -0.161 4.197 4.350 0.013 0.000 0.193 14 E C 2.113 178.648 176.600 -0.108 0.000 0.989 14 E CA 0.802 57.156 56.400 -0.076 0.000 0.800 14 E CB 0.072 29.717 29.700 -0.092 0.000 0.746 14 E HN 0.262 nan 8.360 nan 0.000 0.452 15 K N 0.550 120.810 120.400 -0.234 0.000 2.057 15 K HA -0.153 4.174 4.320 0.013 0.000 0.207 15 K C 2.274 178.788 176.600 -0.144 0.000 1.049 15 K CA 1.050 57.099 56.287 -0.397 0.000 0.931 15 K CB -0.105 32.052 32.500 -0.572 0.000 0.714 15 K HN -0.021 nan 8.250 nan 0.000 0.440 16 R N 1.383 121.820 120.500 -0.105 0.000 2.073 16 R HA -0.128 4.220 4.340 0.013 0.000 0.234 16 R C 2.128 178.415 176.300 -0.022 0.000 1.134 16 R CA 1.567 57.632 56.100 -0.058 0.000 0.952 16 R CB -0.032 30.233 30.300 -0.057 0.000 0.850 16 R HN 0.091 nan 8.270 nan 0.000 0.433 17 R N -0.629 119.867 120.500 -0.007 0.000 2.092 17 R HA -0.138 4.210 4.340 0.013 0.000 0.231 17 R C 2.204 178.528 176.300 0.039 0.000 1.119 17 R CA 1.559 57.663 56.100 0.007 0.000 0.970 17 R CB -0.424 29.880 30.300 0.008 0.000 0.864 17 R HN 0.266 nan 8.270 nan 0.000 0.440 18 F N 1.024 120.945 119.950 -0.049 0.000 2.113 18 F HA -0.171 4.360 4.527 0.007 0.000 0.297 18 F C 1.993 177.838 175.800 0.075 0.000 1.103 18 F CA 1.205 59.208 58.000 0.005 0.000 1.248 18 F CB -0.371 38.636 39.000 0.011 0.000 0.999 18 F HN -0.295 nan 8.300 nan 0.000 0.475 19 V N 0.872 120.803 119.914 0.028 0.000 2.287 19 V HA -0.327 3.801 4.120 0.013 0.000 0.248 19 V C 2.808 178.851 176.094 -0.084 0.000 1.053 19 V CA 1.967 64.262 62.300 -0.009 0.000 1.027 19 V CB -1.581 30.252 31.823 0.017 0.000 0.646 19 V HN 0.519 nan 8.190 nan 0.000 0.447 20 A N -0.194 122.584 122.820 -0.069 0.000 1.908 20 A HA -0.148 4.179 4.320 0.013 0.000 0.218 20 A C 2.411 179.960 177.584 -0.057 0.000 1.181 20 A CA 2.226 54.231 52.037 -0.054 0.000 0.627 20 A CB -0.792 18.183 19.000 -0.042 0.000 0.818 20 A HN 0.592 nan 8.150 nan 0.000 0.445 21 A N -0.658 122.099 122.820 -0.105 0.000 1.902 21 A HA 0.016 4.344 4.320 0.013 0.000 0.217 21 A C 2.234 179.740 177.584 -0.130 0.000 1.181 21 A CA 1.736 53.695 52.037 -0.129 0.000 0.623 21 A CB -0.933 17.963 19.000 -0.173 0.000 0.818 21 A HN 0.386 nan 8.150 nan 0.000 0.443 22 V N 0.214 120.015 119.914 -0.188 0.000 2.343 22 V HA -0.259 3.869 4.120 0.013 0.000 0.247 22 V C 2.554 178.777 176.094 0.215 0.000 1.051 22 V CA 1.959 64.256 62.300 -0.006 0.000 1.036 22 V CB -0.738 31.036 31.823 -0.083 0.000 0.654 22 V HN 0.571 nan 8.190 nan 0.000 0.451 23 L N -0.084 121.251 121.223 0.186 0.000 2.131 23 L HA -0.176 4.172 4.340 0.013 0.000 0.210 23 L C 2.621 179.589 176.870 0.162 0.000 1.092 23 L CA 1.666 56.654 54.840 0.248 0.000 0.759 23 L CB -0.497 41.637 42.059 0.124 0.000 0.903 23 L HN 0.399 nan 8.230 nan 0.000 0.435 24 E N 0.814 121.067 120.200 0.088 0.000 2.107 24 E HA -0.162 4.196 4.350 0.013 0.000 0.191 24 E C 2.163 178.816 176.600 0.089 0.000 0.982 24 E CA 1.182 57.620 56.400 0.064 0.000 0.809 24 E CB -0.213 29.500 29.700 0.021 0.000 0.756 24 E HN 0.381 nan 8.360 nan 0.000 0.459 25 L N 0.201 121.493 121.223 0.115 0.000 2.141 25 L HA -0.140 4.208 4.340 0.013 0.000 0.209 25 L C 2.418 179.438 176.870 0.249 0.000 1.094 25 L CA 1.348 56.295 54.840 0.178 0.000 0.763 25 L CB -0.514 41.670 42.059 0.209 0.000 0.908 25 L HN 0.130 nan 8.230 nan 0.000 0.437 26 K N 0.948 121.479 120.400 0.219 0.000 2.001 26 K HA -0.196 4.131 4.320 0.013 0.000 0.208 26 K C 2.213 178.851 176.600 0.062 0.000 1.048 26 K CA 1.494 57.827 56.287 0.076 0.000 0.932 26 K CB -0.355 32.087 32.500 -0.097 0.000 0.715 26 K HN -0.009 nan 8.250 nan 0.000 0.437 27 R N 0.463 121.010 120.500 0.078 0.000 2.103 27 R HA -0.122 4.226 4.340 0.013 0.000 0.242 27 R C 2.037 178.372 176.300 0.058 0.000 1.142 27 R CA 2.106 58.242 56.100 0.059 0.000 0.960 27 R CB -0.528 29.808 30.300 0.061 0.000 0.858 27 R HN 0.488 nan 8.270 nan 0.000 0.439 28 S N -1.434 114.310 115.700 0.073 0.000 2.515 28 S HA 0.053 4.531 4.470 0.013 0.000 0.231 28 S C 1.402 176.048 174.600 0.077 0.000 0.987 28 S CA 0.841 59.082 58.200 0.069 0.000 0.936 28 S CB 0.272 63.514 63.200 0.070 0.000 0.766 28 S HN 0.648 nan 8.310 nan 0.000 0.528 29 G N 1.564 110.422 108.800 0.096 0.000 2.195 29 G HA2 -0.301 3.667 3.960 0.013 0.000 0.246 29 G HA3 -0.301 3.667 3.960 0.013 0.000 0.246 29 G C 0.998 175.985 174.900 0.146 0.000 0.984 29 G CA 0.286 45.446 45.100 0.100 0.000 0.633 29 G HN 0.528 nan 8.290 nan 0.000 0.525 30 R N -1.111 119.499 120.500 0.184 0.000 2.075 30 R HA 0.046 4.394 4.340 0.013 0.000 0.232 30 R C 2.152 178.696 176.300 0.406 0.000 1.126 30 R CA 1.434 57.677 56.100 0.238 0.000 0.963 30 R CB -0.386 30.056 30.300 0.238 0.000 0.858 30 R HN 0.475 nan 8.270 nan 0.000 0.435 31 Y N 2.386 122.877 120.300 0.317 0.000 2.081 31 Y HA -0.306 4.252 4.550 0.012 0.000 0.280 31 Y C 1.817 177.939 175.900 0.370 0.000 1.163 31 Y CA 1.915 60.261 58.100 0.409 0.000 1.135 31 Y CB -0.188 38.415 38.460 0.238 0.000 0.970 31 Y HN 0.033 nan 8.280 nan 0.000 0.498 32 D N -0.094 120.542 120.400 0.392 0.000 2.182 32 D HA -0.164 4.484 4.640 0.013 0.000 0.201 32 D C 1.938 178.356 176.300 0.195 0.000 0.986 32 D CA 1.336 55.488 54.000 0.254 0.000 0.847 32 D CB -0.169 40.718 40.800 0.145 0.000 0.942 32 D HN 0.451 nan 8.370 nan 0.000 0.467 33 E N -0.286 120.013 120.200 0.165 0.000 2.204 33 E HA -0.099 4.259 4.350 0.013 0.000 0.194 33 E C 2.031 178.671 176.600 0.068 0.000 0.989 33 E CA 0.277 56.717 56.400 0.066 0.000 0.824 33 E CB -0.366 29.317 29.700 -0.029 0.000 0.756 33 E HN 0.409 nan 8.360 nan 0.000 0.477 34 F N 0.233 120.268 119.950 0.142 0.000 2.163 34 F HA -0.155 4.376 4.527 0.006 0.000 0.297 34 F C 2.415 178.414 175.800 0.333 0.000 1.094 34 F CA 0.648 58.799 58.000 0.251 0.000 1.290 34 F CB -0.420 38.614 39.000 0.057 0.000 1.017 34 F HN -0.142 nan 8.300 nan 0.000 0.483 35 V N 0.114 120.226 119.914 0.329 0.000 2.295 35 V HA -0.303 3.825 4.120 0.013 0.000 0.246 35 V C 2.480 178.712 176.094 0.229 0.000 1.049 35 V CA 2.042 64.474 62.300 0.221 0.000 1.024 35 V CB -0.687 31.241 31.823 0.174 0.000 0.648 35 V HN 0.239 nan 8.190 nan 0.000 0.447 36 R N -0.202 120.412 120.500 0.190 0.000 2.083 36 R HA -0.177 4.171 4.340 0.013 0.000 0.237 36 R C 2.451 178.852 176.300 0.168 0.000 1.137 36 R CA 2.178 58.363 56.100 0.142 0.000 0.951 36 R CB -0.537 29.822 30.300 0.098 0.000 0.851 36 R HN 0.543 nan 8.270 nan 0.000 0.434 37 T N 0.167 114.854 114.554 0.222 0.000 2.684 37 T HA -0.218 4.140 4.350 0.013 0.000 0.267 37 T C 1.623 176.511 174.700 0.314 0.000 1.036 37 T CA 1.541 63.805 62.100 0.273 0.000 1.148 37 T CB -0.517 68.538 68.868 0.311 0.000 0.863 37 T HN 0.437 nan 8.240 nan 0.000 0.436 38 H N 1.189 120.381 119.070 0.202 0.000 2.319 38 H HA -0.100 4.463 4.556 0.012 0.000 0.299 38 H C 2.419 177.818 175.328 0.118 0.000 1.092 38 H CA 1.915 58.017 56.048 0.089 0.000 1.302 38 H CB -0.324 29.448 29.762 0.018 0.000 1.373 38 H HN 0.232 nan 8.280 nan 0.000 0.497 39 N N 0.706 119.489 118.700 0.138 0.000 2.166 39 N HA -0.140 4.608 4.740 0.013 0.000 0.186 39 N C 1.932 177.425 175.510 -0.029 0.000 1.019 39 N CA 1.464 54.543 53.050 0.049 0.000 0.856 39 N CB -0.134 38.404 38.487 0.085 0.000 0.993 39 N HN 0.467 nan 8.380 nan 0.000 0.426 40 E N -1.243 118.962 120.200 0.008 0.000 2.051 40 E HA -0.127 4.230 4.350 0.013 0.000 0.192 40 E C 1.513 177.999 176.600 -0.190 0.000 0.991 40 E CA 1.220 57.572 56.400 -0.082 0.000 0.799 40 E CB -0.162 29.495 29.700 -0.072 0.000 0.748 40 E HN 0.408 nan 8.360 nan 0.000 0.449 41 F N -0.220 119.610 119.950 -0.201 0.000 2.206 41 F HA -0.080 4.456 4.527 0.016 0.000 0.298 41 F C 2.152 177.796 175.800 -0.261 0.000 1.090 41 F CA 0.395 58.239 58.000 -0.261 0.000 1.323 41 F CB -0.056 38.671 39.000 -0.454 0.000 1.028 41 F HN 0.044 nan 8.300 nan 0.000 0.492 42 I N -0.126 120.320 120.570 -0.206 0.000 2.286 42 I HA -0.313 3.865 4.170 0.013 0.000 0.248 42 I C 2.147 178.136 176.117 -0.214 0.000 1.115 42 I CA 1.602 62.666 61.300 -0.393 0.000 1.392 42 I CB -0.224 37.513 38.000 -0.438 0.000 1.065 42 I HN 0.086 nan 8.210 nan 0.000 0.418 43 M N -0.994 118.510 119.600 -0.160 0.000 2.349 43 M HA -0.073 4.414 4.480 0.013 0.000 0.266 43 M C 2.165 178.381 176.300 -0.140 0.000 1.076 43 M CA 1.413 56.635 55.300 -0.130 0.000 1.126 43 M CB -0.241 32.295 32.600 -0.107 0.000 1.392 43 M HN 0.405 nan 8.290 nan 0.000 0.440 44 S N -1.643 113.952 115.700 -0.174 0.000 2.475 44 S HA 0.044 4.521 4.470 0.013 0.000 0.224 44 S C 0.485 175.002 174.600 -0.138 0.000 1.042 44 S CA -0.209 57.883 58.200 -0.179 0.000 0.935 44 S CB -0.251 62.786 63.200 -0.271 0.000 0.801 44 S HN 0.235 nan 8.310 nan 0.000 0.509 45 D N 3.755 124.092 120.400 -0.105 0.000 2.389 45 D HA 0.256 4.904 4.640 0.013 0.000 0.263 45 D C 0.247 176.491 176.300 -0.092 0.000 1.255 45 D CA 0.745 54.711 54.000 -0.057 0.000 0.914 45 D CB 0.882 41.700 40.800 0.030 0.000 1.116 45 D HN 0.590 nan 8.370 nan 0.000 0.502 46 T N -1.103 113.395 114.554 -0.095 0.000 2.907 46 T HA 0.245 4.603 4.350 0.013 0.000 0.292 46 T C 0.742 175.370 174.700 -0.121 0.000 1.043 46 T CA -0.914 61.113 62.100 -0.122 0.000 1.003 46 T CB 2.071 70.875 68.868 -0.108 0.000 1.084 46 T HN -0.088 nan 8.240 nan 0.000 0.483 47 D N 1.165 121.468 120.400 -0.161 0.000 2.218 47 D HA -0.071 4.577 4.640 0.013 0.000 0.204 47 D C 2.093 178.334 176.300 -0.097 0.000 0.976 47 D CA 1.736 55.644 54.000 -0.153 0.000 0.853 47 D CB -0.046 40.633 40.800 -0.202 0.000 0.939 47 D HN 0.721 nan 8.370 nan 0.000 0.481 48 S N -1.235 114.413 115.700 -0.087 0.000 2.535 48 S HA 0.341 4.818 4.470 0.013 0.000 0.214 48 S C 0.989 175.562 174.600 -0.044 0.000 0.980 48 S CA 0.101 58.264 58.200 -0.061 0.000 0.907 48 S CB 1.042 64.205 63.200 -0.062 0.000 0.790 48 S HN 0.187 nan 8.310 nan 0.000 0.510 49 G N 0.603 109.374 108.800 -0.047 0.000 3.183 49 G HA2 0.495 4.463 3.960 0.013 0.000 0.247 49 G HA3 0.495 4.463 3.960 0.013 0.000 0.247 49 G C -1.395 173.490 174.900 -0.025 0.000 1.211 49 G CA -0.836 44.243 45.100 -0.035 0.000 0.835 49 G HN 0.285 nan 8.290 nan 0.000 0.604 50 E N 0.580 120.765 120.200 -0.024 0.000 2.465 50 E HA 0.222 4.580 4.350 0.013 0.000 0.260 50 E C -0.139 176.453 176.600 -0.015 0.000 0.980 50 E CA 0.260 56.653 56.400 -0.011 0.000 0.927 50 E CB 0.245 29.934 29.700 -0.019 0.000 0.934 50 E HN 0.450 nan 8.360 nan 0.000 0.459 51 R N 2.498 123.006 120.500 0.014 0.000 2.522 51 R HA 0.348 4.696 4.340 0.013 0.000 0.283 51 R C -0.587 175.746 176.300 0.056 0.000 1.074 51 R CA -0.817 55.294 56.100 0.020 0.000 0.925 51 R CB 1.596 31.899 30.300 0.005 0.000 1.205 51 R HN 0.386 nan 8.270 nan 0.000 0.436 52 T N 0.818 115.405 114.554 0.055 0.000 3.176 52 T HA 0.130 4.488 4.350 0.013 0.000 0.259 52 T C 1.476 176.053 174.700 -0.205 0.000 0.978 52 T CA 0.749 62.877 62.100 0.047 0.000 1.050 52 T CB 0.348 69.327 68.868 0.185 0.000 1.136 52 T HN 0.715 nan 8.240 nan 0.000 0.465 53 G N 0.721 109.189 108.800 -0.554 0.000 2.453 53 G HA2 0.148 4.115 3.960 0.013 0.000 0.215 53 G HA3 0.148 4.115 3.960 0.013 0.000 0.215 53 G C 0.285 174.735 174.900 -0.750 0.000 1.147 53 G CA 0.383 44.689 45.100 -1.324 0.000 0.802 53 G HN 0.483 nan 8.290 nan 0.000 0.535 54 H N -2.563 116.511 119.070 0.007 0.000 2.931 54 H HA 0.485 5.049 4.556 0.014 0.000 0.331 54 H C 0.243 175.602 175.328 0.051 0.000 1.273 54 H CA -0.722 55.430 56.048 0.173 0.000 1.171 54 H CB 0.594 30.452 29.762 0.160 0.000 1.898 54 H HN 0.153 nan 8.280 nan 0.000 0.562 55 R N 0.051 120.639 120.500 0.148 0.000 3.358 55 R HA -0.178 4.170 4.340 0.013 0.000 0.248 55 R C -1.115 175.174 176.300 -0.018 0.000 0.981 55 R CA 0.894 56.981 56.100 -0.021 0.000 0.662 55 R CB -2.637 27.504 30.300 -0.265 0.000 1.037 55 R HN 0.717 nan 8.270 nan 0.000 0.460 56 S N -3.093 112.634 115.700 0.044 0.000 2.587 56 S HA 0.507 4.985 4.470 0.013 0.000 0.269 56 S C -2.403 172.265 174.600 0.113 0.000 1.154 56 S CA -1.102 57.145 58.200 0.080 0.000 0.824 56 S CB 2.479 65.732 63.200 0.088 0.000 1.118 56 S HN -0.090 nan 8.310 nan 0.000 0.462 57 P HA -0.112 nan 4.420 nan 0.000 0.217 57 P C 1.343 178.832 177.300 0.316 0.000 1.148 57 P CA 1.865 65.031 63.100 0.108 0.000 0.828 57 P CB -0.421 31.200 31.700 -0.130 0.000 0.783 58 S N -1.563 114.347 115.700 0.350 0.000 2.607 58 S HA -0.084 4.394 4.470 0.013 0.000 0.224 58 S C 1.638 176.427 174.600 0.315 0.000 0.969 58 S CA -0.131 58.306 58.200 0.395 0.000 0.927 58 S CB -1.614 61.790 63.200 0.341 0.000 0.772 58 S HN 0.028 nan 8.310 nan 0.000 0.533 59 F N 2.754 122.758 119.950 0.091 0.000 2.115 59 F HA -0.149 4.388 4.527 0.018 0.000 0.300 59 F C 1.613 177.502 175.800 0.148 0.000 1.092 59 F CA 1.372 59.407 58.000 0.059 0.000 1.245 59 F CB -0.467 38.485 39.000 -0.079 0.000 0.995 59 F HN 0.183 nan 8.300 nan 0.000 0.481 60 L N 0.632 121.708 121.223 -0.245 0.000 2.007 60 L HA -0.087 4.261 4.340 0.013 0.000 0.205 60 L C -0.240 176.510 176.870 -0.199 0.000 1.073 60 L CA 1.257 55.770 54.840 -0.544 0.000 0.744 60 L CB -2.185 39.206 42.059 -1.114 0.000 0.898 60 L HN 0.103 nan 8.230 nan 0.000 0.435 61 P HA -0.229 nan 4.420 nan 0.000 0.217 61 P C 1.347 178.767 177.300 0.200 0.000 1.150 61 P CA 1.426 64.682 63.100 0.260 0.000 0.832 61 P CB -0.134 31.705 31.700 0.231 0.000 0.787 62 W N 0.869 122.202 121.300 0.054 0.000 2.355 62 W HA -0.202 4.472 4.660 0.025 0.000 0.309 62 W C 2.382 178.927 176.519 0.043 0.000 1.206 62 W CA 1.826 59.218 57.345 0.077 0.000 1.284 62 W CB -0.953 28.500 29.460 -0.011 0.000 1.145 62 W HN 0.041 nan 8.180 nan 0.000 0.502 63 H N -0.921 118.350 119.070 0.335 0.000 2.457 63 H HA -0.059 4.505 4.556 0.012 0.000 0.294 63 H C 2.171 177.616 175.328 0.194 0.000 1.064 63 H CA 1.986 58.188 56.048 0.258 0.000 1.330 63 H CB -0.261 29.486 29.762 -0.026 0.000 1.395 63 H HN 0.110 nan 8.280 nan 0.000 0.541 64 R N 0.561 121.216 120.500 0.259 0.000 2.073 64 R HA -0.157 4.191 4.340 0.013 0.000 0.234 64 R C 2.234 178.548 176.300 0.024 0.000 1.134 64 R CA 1.470 57.714 56.100 0.240 0.000 0.952 64 R CB 0.062 30.571 30.300 0.348 0.000 0.850 64 R HN 0.080 nan 8.270 nan 0.000 0.433 65 R N -0.074 120.305 120.500 -0.202 0.000 2.075 65 R HA -0.116 4.232 4.340 0.013 0.000 0.232 65 R C 1.914 178.036 176.300 -0.297 0.000 1.126 65 R CA 1.570 57.347 56.100 -0.539 0.000 0.963 65 R CB -1.007 28.554 30.300 -1.232 0.000 0.858 65 R HN 0.302 nan 8.270 nan 0.000 0.435 66 F N 0.158 119.936 119.950 -0.287 0.000 2.126 66 F HA -0.119 4.418 4.527 0.018 0.000 0.299 66 F C 1.591 177.558 175.800 0.279 0.000 1.096 66 F CA 1.330 59.337 58.000 0.012 0.000 1.255 66 F CB -0.418 38.420 39.000 -0.271 0.000 0.997 66 F HN 0.066 nan 8.300 nan 0.000 0.479 67 L N -0.239 121.165 121.223 0.302 0.000 2.093 67 L HA -0.171 4.177 4.340 0.013 0.000 0.208 67 L C 2.375 179.298 176.870 0.089 0.000 1.085 67 L CA 1.358 56.371 54.840 0.289 0.000 0.755 67 L CB -0.929 41.346 42.059 0.360 0.000 0.904 67 L HN 0.164 nan 8.230 nan 0.000 0.435 68 L N -0.950 120.284 121.223 0.018 0.000 2.046 68 L HA -0.243 4.105 4.340 0.013 0.000 0.208 68 L C 2.182 179.030 176.870 -0.037 0.000 1.077 68 L CA 1.094 55.907 54.840 -0.046 0.000 0.747 68 L CB -0.575 41.379 42.059 -0.176 0.000 0.896 68 L HN 0.280 nan 8.230 nan 0.000 0.432 69 D N -0.380 120.026 120.400 0.010 0.000 2.104 69 D HA -0.246 4.402 4.640 0.013 0.000 0.194 69 D C 1.884 178.247 176.300 0.106 0.000 0.994 69 D CA 1.350 55.433 54.000 0.138 0.000 0.830 69 D CB -0.267 40.741 40.800 0.347 0.000 0.959 69 D HN 0.190 nan 8.370 nan 0.000 0.452 70 F N 1.528 121.279 119.950 -0.331 0.000 2.146 70 F HA -0.106 4.433 4.527 0.020 0.000 0.298 70 F C 2.307 177.762 175.800 -0.576 0.000 1.096 70 F CA 1.432 58.857 58.000 -0.957 0.000 1.275 70 F CB -0.115 37.837 39.000 -1.747 0.000 1.008 70 F HN -0.081 nan 8.300 nan 0.000 0.480 71 E N -0.375 119.617 120.200 -0.346 0.000 2.110 71 E HA -0.253 4.105 4.350 0.013 0.000 0.193 71 E C 2.106 178.561 176.600 -0.241 0.000 0.988 71 E CA 1.334 57.565 56.400 -0.283 0.000 0.804 71 E CB -0.121 29.510 29.700 -0.115 0.000 0.745 71 E HN 0.590 nan 8.360 nan 0.000 0.458 72 Q N -0.259 119.444 119.800 -0.162 0.000 2.119 72 Q HA -0.087 4.260 4.340 0.013 0.000 0.201 72 Q C 2.146 178.069 176.000 -0.129 0.000 0.972 72 Q CA 1.188 56.935 55.803 -0.095 0.000 0.847 72 Q CB -0.047 28.675 28.738 -0.027 0.000 0.903 72 Q HN 0.320 nan 8.270 nan 0.000 0.433 73 A N 0.822 123.528 122.820 -0.190 0.000 1.902 73 A HA -0.149 4.178 4.320 0.013 0.000 0.217 73 A C 2.041 179.454 177.584 -0.285 0.000 1.181 73 A CA 1.016 52.943 52.037 -0.183 0.000 0.623 73 A CB -0.626 18.278 19.000 -0.160 0.000 0.818 73 A HN 0.279 nan 8.150 nan 0.000 0.443 74 L N -0.951 119.985 121.223 -0.478 0.000 2.046 74 L HA -0.251 4.097 4.340 0.013 0.000 0.208 74 L C 2.818 179.561 176.870 -0.211 0.000 1.077 74 L CA 1.617 56.211 54.840 -0.410 0.000 0.747 74 L CB -0.566 41.195 42.059 -0.496 0.000 0.896 74 L HN 0.473 nan 8.230 nan 0.000 0.432 75 Q N -0.599 119.101 119.800 -0.167 0.000 2.291 75 Q HA -0.159 4.189 4.340 0.013 0.000 0.205 75 Q C 2.309 178.268 176.000 -0.069 0.000 0.970 75 Q CA 1.507 57.255 55.803 -0.091 0.000 0.876 75 Q CB -0.057 28.642 28.738 -0.065 0.000 0.935 75 Q HN 0.575 nan 8.270 nan 0.000 0.455 76 S N -1.033 114.621 115.700 -0.077 0.000 2.489 76 S HA -0.032 4.446 4.470 0.013 0.000 0.228 76 S C 1.755 176.329 174.600 -0.044 0.000 0.995 76 S CA 0.599 58.771 58.200 -0.047 0.000 0.934 76 S CB 0.107 63.286 63.200 -0.036 0.000 0.771 76 S HN 0.133 nan 8.310 nan 0.000 0.522 77 V N 0.821 120.697 119.914 -0.064 0.000 2.581 77 V HA 0.244 4.372 4.120 0.013 0.000 0.240 77 V C 0.448 176.515 176.094 -0.045 0.000 1.054 77 V CA 1.039 63.308 62.300 -0.052 0.000 1.076 77 V CB -0.234 31.548 31.823 -0.068 0.000 0.748 77 V HN 0.516 nan 8.190 nan 0.000 0.474 78 D N -0.448 119.920 120.400 -0.054 0.000 2.386 78 D HA 0.160 4.808 4.640 0.013 0.000 0.247 78 D C 1.029 177.308 176.300 -0.036 0.000 1.336 78 D CA 0.531 54.508 54.000 -0.038 0.000 0.976 78 D CB 1.762 42.541 40.800 -0.035 0.000 1.257 78 D HN 0.168 nan 8.370 nan 0.000 0.570 79 S N 1.592 117.275 115.700 -0.027 0.000 2.465 79 S HA -0.189 4.288 4.470 0.013 0.000 0.241 79 S C 1.645 176.237 174.600 -0.013 0.000 1.000 79 S CA 1.388 59.575 58.200 -0.022 0.000 0.964 79 S CB -0.223 62.968 63.200 -0.015 0.000 0.763 79 S HN 0.359 nan 8.310 nan 0.000 0.512 80 S N 0.239 115.933 115.700 -0.010 0.000 2.528 80 S HA 0.217 4.695 4.470 0.013 0.000 0.219 80 S C 0.514 175.118 174.600 0.007 0.000 0.985 80 S CA -0.240 57.959 58.200 -0.002 0.000 0.914 80 S CB -0.464 62.734 63.200 -0.003 0.000 0.776 80 S HN 0.299 nan 8.310 nan 0.000 0.526 81 V N 3.379 123.298 119.914 0.008 0.000 2.614 81 V HA 0.486 4.614 4.120 0.013 0.000 0.291 81 V C 0.661 176.776 176.094 0.035 0.000 1.049 81 V CA 0.211 62.535 62.300 0.041 0.000 1.038 81 V CB 0.830 32.679 31.823 0.043 0.000 0.980 81 V HN 0.711 nan 8.190 nan 0.000 0.481 82 T N 2.499 117.091 114.554 0.063 0.000 2.901 82 T HA 0.651 5.009 4.350 0.013 0.000 0.293 82 T C -0.693 174.055 174.700 0.080 0.000 1.084 82 T CA -0.918 61.203 62.100 0.035 0.000 1.008 82 T CB 1.323 70.196 68.868 0.008 0.000 1.170 82 T HN 0.299 nan 8.240 nan 0.000 0.509 83 L N 2.899 124.156 121.223 0.057 0.000 2.361 83 L HA 0.377 4.725 4.340 0.013 0.000 0.278 83 L C -1.940 174.976 176.870 0.077 0.000 1.113 83 L CA -1.835 53.080 54.840 0.125 0.000 0.849 83 L CB 0.719 42.875 42.059 0.161 0.000 1.155 83 L HN 0.523 nan 8.230 nan 0.000 0.452 84 P HA 0.249 nan 4.420 nan 0.000 0.281 84 P C -1.547 175.827 177.300 0.123 0.000 1.264 84 P CA -0.366 62.724 63.100 -0.018 0.000 0.824 84 P CB 0.919 32.532 31.700 -0.146 0.000 1.092 85 Y N -1.965 118.401 120.300 0.111 0.000 2.509 85 Y HA 0.699 5.254 4.550 0.009 0.000 0.341 85 Y C -1.191 174.774 175.900 0.109 0.000 1.038 85 Y CA -1.479 56.718 58.100 0.161 0.000 1.089 85 Y CB 1.062 39.661 38.460 0.232 0.000 1.241 85 Y HN 0.387 nan 8.280 nan 0.000 0.468 86 W N 5.211 126.537 121.300 0.044 0.000 2.296 86 W HA 0.367 5.033 4.660 0.010 0.000 0.316 86 W C -1.101 175.074 176.519 -0.572 0.000 1.022 86 W CA -1.642 55.580 57.345 -0.206 0.000 1.324 86 W CB 1.088 30.475 29.460 -0.123 0.000 1.227 86 W HN 0.690 nan 8.180 nan 0.000 0.409 87 D N 6.720 126.649 120.400 -0.784 0.000 2.453 87 D HA 0.011 4.659 4.640 0.013 0.000 0.223 87 D C 1.267 176.869 176.300 -1.164 0.000 1.183 87 D CA -0.394 52.604 54.000 -1.669 0.000 0.933 87 D CB 0.131 40.349 40.800 -0.970 0.000 1.038 87 D HN 0.653 nan 8.370 nan 0.000 0.513 88 W N 2.703 123.272 121.300 -1.218 0.000 2.611 88 W HA -0.091 4.577 4.660 0.013 0.000 0.251 88 W C 1.367 177.569 176.519 -0.528 0.000 1.265 88 W CA 0.426 57.115 57.345 -1.095 0.000 1.295 88 W CB -1.240 27.346 29.460 -1.455 0.000 1.129 88 W HN 0.408 nan 8.180 nan 0.000 0.630 89 S N 0.842 116.438 115.700 -0.173 0.000 2.436 89 S HA 0.179 4.657 4.470 0.013 0.000 0.228 89 S C 1.962 176.524 174.600 -0.064 0.000 1.014 89 S CA 0.895 59.089 58.200 -0.010 0.000 0.950 89 S CB -0.286 62.924 63.200 0.017 0.000 0.784 89 S HN 0.153 nan 8.310 nan 0.000 0.504 90 A N 1.606 124.346 122.820 -0.134 0.000 1.938 90 A HA 0.263 4.591 4.320 0.013 0.000 0.207 90 A C 0.850 178.431 177.584 -0.004 0.000 1.292 90 A CA 0.352 52.349 52.037 -0.066 0.000 0.700 90 A CB -0.035 18.910 19.000 -0.091 0.000 0.947 90 A HN 0.478 nan 8.150 nan 0.000 0.476 91 D N 1.154 121.571 120.400 0.028 0.000 2.564 91 D HA 0.177 4.824 4.640 0.013 0.000 0.226 91 D C 0.385 176.851 176.300 0.277 0.000 1.149 91 D CA -0.087 54.016 54.000 0.172 0.000 0.994 91 D CB 0.284 41.228 40.800 0.239 0.000 1.029 91 D HN 0.546 nan 8.370 nan 0.000 0.517 92 R N -0.471 120.119 120.500 0.150 0.000 2.427 92 R HA 0.076 4.424 4.340 0.013 0.000 0.262 92 R C 0.459 176.868 176.300 0.181 0.000 0.943 92 R CA -0.206 55.937 56.100 0.071 0.000 1.081 92 R CB -0.039 30.250 30.300 -0.019 0.000 1.166 92 R HN 0.114 nan 8.270 nan 0.000 0.534 93 T N -2.882 111.851 114.554 0.298 0.000 2.924 93 T HA 0.257 4.615 4.350 0.013 0.000 0.291 93 T C 1.179 176.135 174.700 0.425 0.000 1.045 93 T CA -0.501 61.805 62.100 0.344 0.000 1.015 93 T CB 1.977 70.974 68.868 0.216 0.000 1.103 93 T HN -0.032 nan 8.240 nan 0.000 0.496 94 V N -0.503 119.590 119.914 0.298 0.000 3.186 94 V HA -0.023 4.105 4.120 0.013 0.000 0.270 94 V C 1.794 178.021 176.094 0.221 0.000 1.149 94 V CA 1.008 63.389 62.300 0.135 0.000 1.160 94 V CB -1.489 30.310 31.823 -0.040 0.000 0.758 94 V HN 0.903 nan 8.190 nan 0.000 0.516 95 R N 0.936 121.575 120.500 0.232 0.000 2.393 95 R HA 0.573 4.921 4.340 0.013 0.000 0.244 95 R C 0.762 177.178 176.300 0.194 0.000 0.920 95 R CA 0.505 56.715 56.100 0.185 0.000 1.076 95 R CB -0.289 30.085 30.300 0.123 0.000 1.119 95 R HN 0.486 nan 8.270 nan 0.000 0.524 96 A N 1.790 124.773 122.820 0.271 0.000 2.462 96 A HA 0.172 4.499 4.320 0.013 0.000 0.243 96 A C 1.415 179.033 177.584 0.056 0.000 1.076 96 A CA 0.024 52.149 52.037 0.146 0.000 0.773 96 A CB 0.568 19.646 19.000 0.129 0.000 1.010 96 A HN 0.445 nan 8.150 nan 0.000 0.493 97 S N 2.128 117.837 115.700 0.014 0.000 2.440 97 S HA -0.234 4.244 4.470 0.013 0.000 0.240 97 S C 1.647 176.225 174.600 -0.037 0.000 1.014 97 S CA 1.452 59.669 58.200 0.028 0.000 0.980 97 S CB -0.703 62.527 63.200 0.051 0.000 0.775 97 S HN 0.958 nan 8.310 nan 0.000 0.499 98 L N 0.547 121.575 121.223 -0.326 0.000 2.079 98 L HA 0.048 4.396 4.340 0.013 0.000 0.210 98 L C 1.626 178.033 176.870 -0.770 0.000 1.081 98 L CA 1.433 55.755 54.840 -0.864 0.000 0.752 98 L CB -0.798 40.406 42.059 -1.424 0.000 0.896 98 L HN 0.494 nan 8.230 nan 0.000 0.433 99 W N 0.005 121.198 121.300 -0.179 0.000 3.400 99 W HA 0.530 5.199 4.660 0.016 0.000 0.347 99 W C 0.979 177.490 176.519 -0.013 0.000 1.218 99 W CA -0.330 56.954 57.345 -0.102 0.000 1.837 99 W CB -0.616 28.797 29.460 -0.078 0.000 1.067 99 W HN 0.137 nan 8.180 nan 0.000 0.701 100 A N 1.274 124.193 122.820 0.167 0.000 2.287 100 A HA 0.283 4.611 4.320 0.013 0.000 0.273 100 A C -1.304 176.369 177.584 0.148 0.000 1.091 100 A CA -1.047 51.078 52.037 0.148 0.000 0.817 100 A CB 0.294 19.367 19.000 0.121 0.000 1.069 100 A HN -0.038 nan 8.150 nan 0.000 0.492 101 P HA -0.108 nan 4.420 nan 0.000 0.222 101 P C 0.432 177.769 177.300 0.062 0.000 1.147 101 P CA 1.438 64.584 63.100 0.075 0.000 0.790 101 P CB 0.053 31.780 31.700 0.045 0.000 0.780 102 D N -2.684 117.762 120.400 0.076 0.000 2.340 102 D HA -0.027 4.620 4.640 0.013 0.000 0.220 102 D C 0.919 177.276 176.300 0.095 0.000 1.039 102 D CA 0.161 54.187 54.000 0.043 0.000 0.866 102 D CB -0.342 40.463 40.800 0.008 0.000 0.913 102 D HN 0.087 nan 8.370 nan 0.000 0.523 103 F N 0.209 120.169 119.950 0.016 0.000 2.007 103 F HA 0.368 4.902 4.527 0.011 0.000 0.214 103 F C 1.303 177.201 175.800 0.163 0.000 1.245 103 F CA -0.352 57.681 58.000 0.056 0.000 1.293 103 F CB -0.269 38.712 39.000 -0.032 0.000 1.849 103 F HN -0.248 nan 8.300 nan 0.000 0.222 104 L N 0.318 121.742 121.223 0.334 0.000 2.554 104 L HA 0.403 4.751 4.340 0.013 0.000 0.225 104 L C 0.597 177.665 176.870 0.330 0.000 1.104 104 L CA 0.500 55.518 54.840 0.297 0.000 0.866 104 L CB -0.603 41.374 42.059 -0.136 0.000 1.047 104 L HN 0.560 nan 8.230 nan 0.000 0.468 105 G N -0.091 108.864 108.800 0.257 0.000 2.746 105 G HA2 -0.068 3.899 3.960 0.013 0.000 0.685 105 G HA3 -0.068 3.899 3.960 0.013 0.000 0.685 105 G C 0.002 175.075 174.900 0.289 0.000 1.350 105 G CA -0.587 44.647 45.100 0.223 0.000 0.837 105 G HN 0.336 nan 8.290 nan 0.000 0.564 106 G N -1.245 107.661 108.800 0.177 0.000 2.695 106 G HA2 0.753 4.720 3.960 0.013 0.000 0.213 106 G HA3 0.753 4.720 3.960 0.013 0.000 0.213 106 G C 0.706 175.563 174.900 -0.072 0.000 1.406 106 G CA 0.914 46.072 45.100 0.096 0.000 1.049 106 G HN 1.476 nan 8.290 nan 0.000 0.573 107 T N -1.314 113.120 114.554 -0.200 0.000 2.766 107 T HA 0.490 4.847 4.350 0.013 0.000 0.295 107 T C 0.857 175.482 174.700 -0.126 0.000 1.024 107 T CA 0.363 62.306 62.100 -0.260 0.000 1.018 107 T CB 0.283 68.958 68.868 -0.321 0.000 1.002 107 T HN 0.690 nan 8.240 nan 0.000 0.532 108 G N 1.212 109.944 108.800 -0.112 0.000 2.476 108 G HA2 0.503 4.471 3.960 0.013 0.000 0.286 108 G HA3 0.503 4.471 3.960 0.013 0.000 0.286 108 G C -0.248 174.623 174.900 -0.049 0.000 1.177 108 G CA -0.913 44.162 45.100 -0.041 0.000 0.870 108 G HN 0.994 nan 8.290 nan 0.000 0.528 109 R N -0.215 120.269 120.500 -0.027 0.000 2.694 109 R HA 0.172 4.519 4.340 0.013 0.000 0.268 109 R C 1.447 177.729 176.300 -0.031 0.000 1.061 109 R CA 0.357 56.436 56.100 -0.034 0.000 1.133 109 R CB 0.492 30.772 30.300 -0.032 0.000 1.020 109 R HN 0.489 nan 8.270 nan 0.000 0.475 110 S N 0.867 116.545 115.700 -0.036 0.000 2.399 110 S HA -0.238 4.240 4.470 0.013 0.000 0.231 110 S C 1.911 176.500 174.600 -0.018 0.000 1.022 110 S CA 1.395 59.575 58.200 -0.034 0.000 0.983 110 S CB -0.876 62.302 63.200 -0.037 0.000 0.803 110 S HN 0.874 nan 8.310 nan 0.000 0.480 111 T N 1.435 115.981 114.554 -0.014 0.000 2.622 111 T HA -0.168 4.190 4.350 0.013 0.000 0.266 111 T C 1.244 175.955 174.700 0.019 0.000 1.047 111 T CA 1.600 63.698 62.100 -0.004 0.000 1.159 111 T CB -0.726 68.135 68.868 -0.012 0.000 0.863 111 T HN 0.678 nan 8.240 nan 0.000 0.422 112 D N -0.467 119.954 120.400 0.036 0.000 2.540 112 D HA 0.306 4.954 4.640 0.013 0.000 0.229 112 D C 1.424 177.827 176.300 0.173 0.000 1.250 112 D CA 0.243 54.310 54.000 0.112 0.000 0.817 112 D CB -0.418 40.468 40.800 0.143 0.000 1.060 112 D HN 0.685 nan 8.370 nan 0.000 0.508 113 G N 1.424 110.278 108.800 0.090 0.000 2.168 113 G HA2 -0.401 3.567 3.960 0.013 0.000 0.263 113 G HA3 -0.401 3.567 3.960 0.013 0.000 0.263 113 G C 0.353 175.339 174.900 0.143 0.000 0.977 113 G CA 0.236 45.384 45.100 0.080 0.000 0.659 113 G HN 0.621 nan 8.290 nan 0.000 0.533 114 R N 0.403 121.010 120.500 0.179 0.000 2.484 114 R HA 0.362 4.710 4.340 0.013 0.000 0.293 114 R C 0.493 176.846 176.300 0.087 0.000 1.023 114 R CA -0.279 55.927 56.100 0.177 0.000 1.037 114 R CB 0.359 30.555 30.300 -0.173 0.000 0.951 114 R HN 0.073 nan 8.270 nan 0.000 0.418 115 V N 7.250 127.245 119.914 0.134 0.000 2.521 115 V HA -0.019 4.109 4.120 0.013 0.000 0.286 115 V C 1.144 177.279 176.094 0.068 0.000 1.034 115 V CA 0.238 62.592 62.300 0.089 0.000 1.045 115 V CB 1.365 33.264 31.823 0.127 0.000 0.974 115 V HN 0.871 nan 8.190 nan 0.000 0.480 116 M N 3.172 122.794 119.600 0.036 0.000 2.371 116 M HA 0.253 4.741 4.480 0.013 0.000 0.246 116 M C 0.205 176.520 176.300 0.026 0.000 1.103 116 M CA 0.108 55.420 55.300 0.020 0.000 1.010 116 M CB -0.503 32.095 32.600 -0.002 0.000 1.457 116 M HN 0.873 nan 8.290 nan 0.000 0.486 117 D N -0.841 119.583 120.400 0.041 0.000 2.636 117 D HA 0.632 5.280 4.640 0.013 0.000 0.275 117 D C 0.224 176.552 176.300 0.048 0.000 1.130 117 D CA -0.150 53.872 54.000 0.036 0.000 1.031 117 D CB 1.037 41.859 40.800 0.036 0.000 1.451 117 D HN 0.143 nan 8.370 nan 0.000 0.505 118 G N -0.367 108.448 108.800 0.025 0.000 2.781 118 G HA2 -0.087 3.881 3.960 0.013 0.000 0.683 118 G HA3 -0.087 3.881 3.960 0.013 0.000 0.683 118 G C -1.964 172.862 174.900 -0.123 0.000 1.390 118 G CA -0.279 44.822 45.100 0.002 0.000 0.850 118 G HN 0.576 nan 8.290 nan 0.000 0.557 119 P HA 0.071 nan 4.420 nan 0.000 0.230 119 P C 1.026 177.888 177.300 -0.729 0.000 1.158 119 P CA 1.164 63.915 63.100 -0.583 0.000 0.769 119 P CB -0.074 31.144 31.700 -0.804 0.000 0.807 120 F N -0.417 119.449 119.950 -0.140 0.000 2.653 120 F HA 0.401 4.935 4.527 0.011 0.000 0.304 120 F C 1.437 177.228 175.800 -0.015 0.000 1.092 120 F CA -0.768 57.075 58.000 -0.262 0.000 1.279 120 F CB -0.344 38.213 39.000 -0.740 0.000 1.044 120 F HN -0.171 nan 8.300 nan 0.000 0.564 121 A N 0.743 123.634 122.820 0.118 0.000 2.462 121 A HA 0.495 4.823 4.320 0.013 0.000 0.243 121 A C 1.631 179.325 177.584 0.182 0.000 1.076 121 A CA 0.401 52.525 52.037 0.144 0.000 0.773 121 A CB 0.321 19.366 19.000 0.076 0.000 1.010 121 A HN 0.409 nan 8.150 nan 0.000 0.493 122 A N 1.942 124.889 122.820 0.211 0.000 1.978 122 A HA -0.106 4.222 4.320 0.013 0.000 0.220 122 A C 2.369 180.030 177.584 0.128 0.000 1.170 122 A CA 2.320 54.484 52.037 0.212 0.000 0.636 122 A CB -1.042 18.099 19.000 0.235 0.000 0.810 122 A HN 1.754 nan 8.150 nan 0.000 0.448 123 S N 0.046 115.794 115.700 0.080 0.000 2.442 123 S HA -0.191 4.287 4.470 0.013 0.000 0.236 123 S C 1.868 176.497 174.600 0.048 0.000 1.007 123 S CA 1.937 60.165 58.200 0.046 0.000 0.965 123 S CB -1.440 61.773 63.200 0.022 0.000 0.773 123 S HN 0.846 nan 8.310 nan 0.000 0.504 124 T N -1.991 112.599 114.554 0.060 0.000 2.915 124 T HA 0.282 4.640 4.350 0.013 0.000 0.269 124 T C 1.849 176.585 174.700 0.061 0.000 1.071 124 T CA 1.117 63.244 62.100 0.045 0.000 1.132 124 T CB -1.115 67.771 68.868 0.030 0.000 0.878 124 T HN 1.342 nan 8.240 nan 0.000 0.479 125 G N 1.486 110.340 108.800 0.089 0.000 2.148 125 G HA2 -0.264 3.704 3.960 0.013 0.000 0.254 125 G HA3 -0.264 3.704 3.960 0.013 0.000 0.254 125 G C 0.686 175.649 174.900 0.104 0.000 0.981 125 G CA 0.289 45.441 45.100 0.086 0.000 0.670 125 G HN 0.552 nan 8.290 nan 0.000 0.528 126 N N -0.958 117.830 118.700 0.147 0.000 2.205 126 N HA 0.149 4.896 4.740 0.013 0.000 0.201 126 N C 0.089 175.812 175.510 0.355 0.000 1.128 126 N CA 0.105 53.269 53.050 0.189 0.000 0.867 126 N CB 0.210 38.783 38.487 0.145 0.000 0.996 126 N HN 0.634 nan 8.380 nan 0.000 0.503 127 W N 3.727 125.078 121.300 0.084 0.000 1.809 127 W HA 0.292 4.958 4.660 0.009 0.000 0.298 127 W C -2.906 173.677 176.519 0.106 0.000 0.905 127 W CA -1.222 56.192 57.345 0.115 0.000 1.872 127 W CB 1.323 30.906 29.460 0.205 0.000 2.092 127 W HN -0.152 nan 8.180 nan 0.000 0.403 128 P HA 0.153 nan 4.420 nan 0.000 0.276 128 P C -0.188 177.016 177.300 -0.159 0.000 1.230 128 P CA 0.068 63.144 63.100 -0.039 0.000 0.776 128 P CB 1.740 33.423 31.700 -0.027 0.000 0.888 129 I N 4.206 124.742 120.570 -0.057 0.000 2.281 129 I HA 0.108 4.286 4.170 0.013 0.000 0.293 129 I C 1.273 177.365 176.117 -0.041 0.000 1.085 129 I CA -0.052 61.208 61.300 -0.067 0.000 1.257 129 I CB -0.119 37.877 38.000 -0.007 0.000 1.430 129 I HN 0.327 nan 8.210 nan 0.000 0.489 130 N N 4.363 123.034 118.700 -0.048 0.000 2.420 130 N HA 0.017 4.765 4.740 0.013 0.000 0.185 130 N C 0.563 176.076 175.510 0.005 0.000 1.033 130 N CA 0.623 53.664 53.050 -0.016 0.000 0.879 130 N CB 0.367 38.845 38.487 -0.015 0.000 1.071 130 N HN 0.276 nan 8.380 nan 0.000 0.437 131 V N 4.603 124.529 119.914 0.021 0.000 2.381 131 V HA 0.161 4.289 4.120 0.013 0.000 0.257 131 V C 0.539 176.653 176.094 0.035 0.000 1.057 131 V CA -0.020 62.304 62.300 0.039 0.000 1.013 131 V CB -0.709 31.156 31.823 0.071 0.000 1.069 131 V HN 0.335 nan 8.190 nan 0.000 0.484 132 R N 3.333 123.846 120.500 0.021 0.000 2.752 132 R HA 0.716 5.064 4.340 0.013 0.000 0.271 132 R C -1.119 175.185 176.300 0.006 0.000 1.026 132 R CA -0.777 55.331 56.100 0.013 0.000 0.901 132 R CB 1.778 32.074 30.300 -0.006 0.000 1.243 132 R HN 0.074 nan 8.270 nan 0.000 0.463 133 V N -0.950 118.965 119.914 0.001 0.000 2.948 133 V HA 0.038 4.166 4.120 0.013 0.000 0.234 133 V C 0.308 176.395 176.094 -0.012 0.000 1.205 133 V CA 0.927 63.225 62.300 -0.003 0.000 1.234 133 V CB -0.018 31.805 31.823 0.000 0.000 1.020 133 V HN 0.848 nan 8.190 nan 0.000 0.491 134 D N 1.640 122.029 120.400 -0.019 0.000 2.363 134 D HA -0.020 4.627 4.640 0.013 0.000 0.263 134 D C 1.517 177.790 176.300 -0.046 0.000 1.258 134 D CA 0.879 54.860 54.000 -0.033 0.000 0.907 134 D CB 1.578 42.351 40.800 -0.044 0.000 1.107 134 D HN 0.337 nan 8.370 nan 0.000 0.495 135 S N 4.174 119.854 115.700 -0.034 0.000 2.488 135 S HA -0.175 4.302 4.470 0.013 0.000 0.246 135 S C 0.879 175.451 174.600 -0.048 0.000 0.992 135 S CA 0.363 58.545 58.200 -0.029 0.000 0.963 135 S CB -0.083 63.111 63.200 -0.010 0.000 0.754 135 S HN 0.466 nan 8.310 nan 0.000 0.519 136 R N 1.353 121.788 120.500 -0.107 0.000 2.590 136 R HA 0.201 4.549 4.340 0.013 0.000 0.274 136 R C 1.244 177.412 176.300 -0.221 0.000 1.061 136 R CA 0.732 56.709 56.100 -0.205 0.000 1.081 136 R CB 0.269 30.292 30.300 -0.462 0.000 0.984 136 R HN 0.502 nan 8.270 nan 0.000 0.448 137 T N -1.353 113.133 114.554 -0.114 0.000 3.145 137 T HA 0.118 4.476 4.350 0.013 0.000 0.255 137 T C -0.134 174.610 174.700 0.074 0.000 1.039 137 T CA -0.406 61.687 62.100 -0.012 0.000 0.928 137 T CB -0.197 68.709 68.868 0.064 0.000 1.029 137 T HN 0.560 nan 8.240 nan 0.000 0.554 138 Y N -0.238 120.113 120.300 0.085 0.000 2.468 138 Y HA 0.771 5.328 4.550 0.013 0.000 0.342 138 Y C -0.271 175.721 175.900 0.152 0.000 1.021 138 Y CA -2.729 55.444 58.100 0.123 0.000 1.079 138 Y CB 0.628 39.147 38.460 0.097 0.000 1.226 138 Y HN -0.048 nan 8.280 nan 0.000 0.460 139 L N 4.034 125.480 121.223 0.371 0.000 2.499 139 L HA 0.327 4.675 4.340 0.013 0.000 0.273 139 L C -0.479 176.553 176.870 0.269 0.000 1.195 139 L CA 0.288 55.316 54.840 0.313 0.000 0.882 139 L CB 0.065 42.352 42.059 0.379 0.000 1.133 139 L HN 0.825 nan 8.230 nan 0.000 0.483 140 R N 5.048 125.645 120.500 0.161 0.000 2.803 140 R HA 0.789 5.136 4.340 0.013 0.000 0.276 140 R C -0.926 175.409 176.300 0.059 0.000 0.978 140 R CA -0.966 55.209 56.100 0.124 0.000 0.939 140 R CB 2.036 32.376 30.300 0.066 0.000 1.179 140 R HN 0.648 nan 8.270 nan 0.000 0.472 141 R N 0.038 120.540 120.500 0.004 0.000 2.663 141 R HA 0.371 4.719 4.340 0.013 0.000 0.267 141 R C -1.304 174.903 176.300 -0.154 0.000 1.038 141 R CA -0.760 55.285 56.100 -0.092 0.000 0.886 141 R CB 2.493 32.701 30.300 -0.153 0.000 1.249 141 R HN 0.503 nan 8.270 nan 0.000 0.463 142 S N 1.977 117.531 115.700 -0.244 0.000 2.440 142 S HA 0.236 4.714 4.470 0.013 0.000 0.142 142 S C -0.449 173.860 174.600 -0.486 0.000 1.578 142 S CA -0.637 57.391 58.200 -0.286 0.000 1.260 142 S CB 0.289 63.371 63.200 -0.198 0.000 1.407 142 S HN 0.334 nan 8.310 nan 0.000 0.392 143 L N 1.993 122.811 121.223 -0.675 0.000 2.628 143 L HA 0.153 4.501 4.340 0.013 0.000 0.274 143 L C 1.478 177.605 176.870 -1.238 0.000 1.209 143 L CA 0.669 54.784 54.840 -1.208 0.000 0.930 143 L CB -0.387 40.939 42.059 -1.223 0.000 1.183 143 L HN 0.841 nan 8.230 nan 0.000 0.492 144 G N 2.776 110.478 108.800 -1.829 0.000 2.168 144 G HA2 -0.282 3.686 3.960 0.013 0.000 0.257 144 G HA3 -0.282 3.686 3.960 0.013 0.000 0.257 144 G C 0.900 175.527 174.900 -0.456 0.000 0.997 144 G CA 0.385 44.837 45.100 -1.081 0.000 0.708 144 G HN 0.921 nan 8.290 nan 0.000 0.520 145 G N -0.227 108.317 108.800 -0.426 0.000 2.404 145 G HA2 0.134 4.102 3.960 0.013 0.000 0.213 145 G HA3 0.134 4.102 3.960 0.013 0.000 0.213 145 G C 1.789 176.599 174.900 -0.150 0.000 1.189 145 G CA 1.732 46.691 45.100 -0.236 0.000 0.796 145 G HN 0.667 nan 8.290 nan 0.000 0.532 146 S N -1.289 114.327 115.700 -0.141 0.000 2.470 146 S HA 0.280 4.758 4.470 0.013 0.000 0.225 146 S C 0.185 174.761 174.600 -0.041 0.000 1.006 146 S CA 0.089 58.244 58.200 -0.076 0.000 0.934 146 S CB 0.343 63.505 63.200 -0.062 0.000 0.778 146 S HN 0.120 nan 8.310 nan 0.000 0.517 147 V N 0.372 120.271 119.914 -0.025 0.000 2.733 147 V HA 0.656 4.784 4.120 0.013 0.000 0.306 147 V C 0.576 176.734 176.094 0.107 0.000 1.084 147 V CA -0.490 61.836 62.300 0.042 0.000 0.905 147 V CB 1.571 33.435 31.823 0.068 0.000 1.010 147 V HN 0.164 nan 8.190 nan 0.000 0.424 148 A N 5.147 128.018 122.820 0.085 0.000 1.859 148 A HA 0.009 4.337 4.320 0.013 0.000 0.217 148 A C 0.817 178.525 177.584 0.206 0.000 1.198 148 A CA 1.463 53.564 52.037 0.107 0.000 0.629 148 A CB -0.152 18.884 19.000 0.060 0.000 0.830 148 A HN 0.783 nan 8.150 nan 0.000 0.446 149 E N -1.486 118.809 120.200 0.158 0.000 2.312 149 E HA 0.591 4.949 4.350 0.013 0.000 0.267 149 E C -1.194 175.369 176.600 -0.061 0.000 0.894 149 E CA -0.688 55.773 56.400 0.102 0.000 0.773 149 E CB 1.551 31.274 29.700 0.039 0.000 1.241 149 E HN 0.321 nan 8.360 nan 0.000 0.432 150 L N 1.974 123.018 121.223 -0.297 0.000 2.439 150 L HA 0.293 4.640 4.340 0.013 0.000 0.261 150 L C -2.074 174.649 176.870 -0.246 0.000 1.153 150 L CA -1.758 52.785 54.840 -0.494 0.000 0.808 150 L CB 0.333 41.955 42.059 -0.728 0.000 1.126 150 L HN 0.152 nan 8.230 nan 0.000 0.460 151 P HA 0.025 nan 4.420 nan 0.000 0.266 151 P C -0.671 176.661 177.300 0.053 0.000 1.195 151 P CA -0.210 62.849 63.100 -0.069 0.000 0.768 151 P CB 0.380 32.042 31.700 -0.064 0.000 0.838 152 T N -0.392 114.193 114.554 0.052 0.000 2.902 152 T HA 0.332 4.690 4.350 0.013 0.000 0.280 152 T C 1.226 175.979 174.700 0.089 0.000 0.992 152 T CA -0.620 61.514 62.100 0.056 0.000 1.015 152 T CB 1.134 70.023 68.868 0.035 0.000 1.044 152 T HN 0.148 nan 8.240 nan 0.000 0.520 153 R N 1.000 121.538 120.500 0.064 0.000 2.105 153 R HA 0.004 4.352 4.340 0.013 0.000 0.239 153 R C 2.443 178.784 176.300 0.067 0.000 1.135 153 R CA 1.986 58.124 56.100 0.063 0.000 0.967 153 R CB -1.293 29.028 30.300 0.035 0.000 0.861 153 R HN 0.837 nan 8.270 nan 0.000 0.442 154 A N 0.566 123.419 122.820 0.055 0.000 1.877 154 A HA -0.193 4.135 4.320 0.013 0.000 0.216 154 A C 1.989 179.612 177.584 0.066 0.000 1.186 154 A CA 1.815 53.883 52.037 0.052 0.000 0.620 154 A CB -0.554 18.470 19.000 0.040 0.000 0.822 154 A HN 0.552 nan 8.150 nan 0.000 0.443 155 E N -0.468 119.774 120.200 0.071 0.000 2.077 155 E HA -0.107 4.251 4.350 0.013 0.000 0.193 155 E C 1.943 178.612 176.600 0.114 0.000 0.989 155 E CA 1.168 57.616 56.400 0.080 0.000 0.800 155 E CB -0.281 29.458 29.700 0.064 0.000 0.746 155 E HN 0.370 nan 8.360 nan 0.000 0.452 156 V N 1.886 121.886 119.914 0.142 0.000 2.343 156 V HA -0.230 3.897 4.120 0.013 0.000 0.247 156 V C 2.194 178.381 176.094 0.155 0.000 1.051 156 V CA 1.642 64.049 62.300 0.179 0.000 1.036 156 V CB -0.388 31.548 31.823 0.189 0.000 0.654 156 V HN 0.221 nan 8.190 nan 0.000 0.451 157 E N 0.690 120.960 120.200 0.117 0.000 2.077 157 E HA -0.176 4.181 4.350 0.013 0.000 0.193 157 E C 2.517 179.187 176.600 0.116 0.000 0.989 157 E CA 1.701 58.162 56.400 0.102 0.000 0.800 157 E CB -0.486 29.255 29.700 0.068 0.000 0.746 157 E HN 0.781 nan 8.360 nan 0.000 0.452 158 S N 0.599 116.362 115.700 0.105 0.000 2.368 158 S HA -0.118 4.360 4.470 0.013 0.000 0.225 158 S C 2.297 176.973 174.600 0.127 0.000 1.030 158 S CA 1.381 59.637 58.200 0.095 0.000 0.999 158 S CB -0.693 62.550 63.200 0.073 0.000 0.844 158 S HN 0.058 nan 8.310 nan 0.000 0.459 159 V N 2.193 122.208 119.914 0.169 0.000 2.358 159 V HA -0.033 4.095 4.120 0.013 0.000 0.246 159 V C 2.520 178.867 176.094 0.421 0.000 1.047 159 V CA 1.523 63.969 62.300 0.244 0.000 1.035 159 V CB -0.884 31.080 31.823 0.234 0.000 0.658 159 V HN 0.453 nan 8.190 nan 0.000 0.452 160 L N 0.247 121.702 121.223 0.387 0.000 2.353 160 L HA -0.124 4.224 4.340 0.013 0.000 0.220 160 L C 2.470 179.590 176.870 0.415 0.000 1.133 160 L CA 1.178 56.272 54.840 0.423 0.000 0.798 160 L CB -0.571 41.639 42.059 0.251 0.000 0.922 160 L HN 0.383 nan 8.230 nan 0.000 0.445 161 A N -0.223 122.779 122.820 0.303 0.000 2.167 161 A HA 0.103 4.431 4.320 0.013 0.000 0.214 161 A C 1.137 178.882 177.584 0.269 0.000 1.151 161 A CA -0.013 52.185 52.037 0.269 0.000 0.735 161 A CB -0.366 18.720 19.000 0.143 0.000 0.802 161 A HN 0.273 nan 8.150 nan 0.000 0.467 162 I N 0.912 121.625 120.570 0.239 0.000 2.587 162 I HA 0.002 4.180 4.170 0.013 0.000 0.284 162 I C 1.206 177.305 176.117 -0.031 0.000 1.134 162 I CA -0.312 61.066 61.300 0.129 0.000 1.410 162 I CB 1.141 39.229 38.000 0.147 0.000 1.392 162 I HN 0.102 nan 8.210 nan 0.000 0.545 163 S N 4.647 120.260 115.700 -0.145 0.000 2.377 163 S HA 0.017 4.495 4.470 0.013 0.000 0.223 163 S C 1.055 175.680 174.600 0.041 0.000 1.030 163 S CA 0.494 58.485 58.200 -0.350 0.000 0.970 163 S CB 0.057 63.204 63.200 -0.088 0.000 0.830 163 S HN 0.793 nan 8.310 nan 0.000 0.473 164 A N 0.837 123.751 122.820 0.155 0.000 2.450 164 A HA 0.357 4.685 4.320 0.013 0.000 0.255 164 A C 0.624 178.420 177.584 0.353 0.000 1.096 164 A CA -0.322 51.866 52.037 0.253 0.000 0.778 164 A CB -0.182 18.911 19.000 0.155 0.000 1.031 164 A HN 0.480 nan 8.150 nan 0.000 0.494 165 Y N 1.914 122.400 120.300 0.309 0.000 2.145 165 Y HA -0.067 4.491 4.550 0.012 0.000 0.286 165 Y C 0.654 176.566 175.900 0.019 0.000 1.145 165 Y CA 2.435 60.575 58.100 0.067 0.000 1.148 165 Y CB 0.325 38.832 38.460 0.077 0.000 0.981 165 Y HN 0.703 nan 8.280 nan 0.000 0.507 166 D N -1.342 119.165 120.400 0.179 0.000 2.665 166 D HA 0.455 5.103 4.640 0.013 0.000 0.287 166 D C -1.835 174.584 176.300 0.199 0.000 1.266 166 D CA -0.448 53.622 54.000 0.117 0.000 0.830 166 D CB 1.471 42.390 40.800 0.199 0.000 1.356 166 D HN 0.095 nan 8.370 nan 0.000 0.437 167 L N 0.857 122.090 121.223 0.018 0.000 2.466 167 L HA 0.434 4.782 4.340 0.013 0.000 0.258 167 L C -2.448 173.943 176.870 -0.799 0.000 0.973 167 L CA -1.959 52.733 54.840 -0.246 0.000 0.826 167 L CB 2.706 44.697 42.059 -0.114 0.000 1.372 167 L HN 0.160 nan 8.230 nan 0.000 0.409 168 P HA 0.035 nan 4.420 nan 0.000 0.267 168 P C -2.145 174.887 177.300 -0.446 0.000 1.200 168 P CA -0.711 61.809 63.100 -0.967 0.000 0.772 168 P CB -0.018 31.395 31.700 -0.478 0.000 0.855 169 P HA -0.001 nan 4.420 nan 0.000 0.256 169 P C -0.602 176.633 177.300 -0.108 0.000 1.335 169 P CA -0.166 62.810 63.100 -0.207 0.000 0.808 169 P CB -0.560 31.078 31.700 -0.104 0.000 1.305 170 Y N -0.094 120.187 120.300 -0.031 0.000 3.037 170 Y HA -0.305 4.253 4.550 0.014 0.000 0.204 170 Y C 0.848 176.715 175.900 -0.056 0.000 1.275 170 Y CA 0.491 58.570 58.100 -0.036 0.000 1.066 170 Y CB -2.439 36.014 38.460 -0.012 0.000 1.305 170 Y HN 0.411 nan 8.280 nan 0.000 0.499 171 N N -2.386 116.316 118.700 0.003 0.000 3.522 171 N HA 0.322 5.070 4.740 0.013 0.000 0.328 171 N C 0.733 176.158 175.510 -0.142 0.000 1.623 171 N CA -0.350 52.656 53.050 -0.073 0.000 0.812 171 N CB -0.094 38.333 38.487 -0.099 0.000 2.008 171 N HN -0.066 nan 8.380 nan 0.000 0.601 172 S N -1.917 113.614 115.700 -0.281 0.000 2.500 172 S HA -0.001 4.477 4.470 0.013 0.000 0.239 172 S C 1.380 175.878 174.600 -0.169 0.000 0.989 172 S CA 0.867 58.848 58.200 -0.365 0.000 0.951 172 S CB -0.829 61.867 63.200 -0.840 0.000 0.759 172 S HN 0.821 nan 8.310 nan 0.000 0.523 173 A N 0.795 123.526 122.820 -0.148 0.000 2.238 173 A HA 0.480 4.807 4.320 0.013 0.000 0.210 173 A C 1.113 178.646 177.584 -0.085 0.000 1.179 173 A CA -0.191 51.783 52.037 -0.104 0.000 0.827 173 A CB -0.245 18.694 19.000 -0.103 0.000 0.856 173 A HN 0.443 nan 8.150 nan 0.000 0.488 174 S N 1.385 117.031 115.700 -0.090 0.000 2.568 174 S HA 0.221 4.699 4.470 0.013 0.000 0.282 174 S C 0.262 174.844 174.600 -0.029 0.000 1.338 174 S CA -0.213 57.939 58.200 -0.079 0.000 1.045 174 S CB 0.630 63.779 63.200 -0.085 0.000 0.873 174 S HN 0.498 nan 8.310 nan 0.000 0.516 175 E N 0.339 120.546 120.200 0.011 0.000 2.330 175 E HA 0.696 5.054 4.350 0.013 0.000 0.256 175 E C 0.663 177.334 176.600 0.118 0.000 1.146 175 E CA 0.077 56.556 56.400 0.131 0.000 0.945 175 E CB 1.112 30.862 29.700 0.083 0.000 1.182 175 E HN 0.913 nan 8.360 nan 0.000 0.480 176 G N -0.165 108.723 108.800 0.146 0.000 2.612 176 G HA2 -0.259 3.708 3.960 0.013 0.000 0.686 176 G HA3 -0.259 3.708 3.960 0.013 0.000 0.686 176 G C 0.115 175.084 174.900 0.115 0.000 1.274 176 G CA -0.219 44.936 45.100 0.092 0.000 0.849 176 G HN 0.393 nan 8.290 nan 0.000 0.595 177 F N 1.223 121.089 119.950 -0.141 0.000 2.046 177 F HA -0.072 4.461 4.527 0.011 0.000 0.297 177 F C 2.804 178.396 175.800 -0.346 0.000 1.123 177 F CA 2.729 60.565 58.000 -0.273 0.000 1.199 177 F CB -0.175 38.459 39.000 -0.610 0.000 0.972 177 F HN 0.596 nan 8.300 nan 0.000 0.474 178 R N 0.798 120.842 120.500 -0.760 0.000 2.112 178 R HA -0.276 4.071 4.340 0.013 0.000 0.242 178 R C 2.031 178.015 176.300 -0.527 0.000 1.137 178 R CA 2.201 57.801 56.100 -0.833 0.000 0.944 178 R CB -1.441 28.388 30.300 -0.785 0.000 0.857 178 R HN 0.380 nan 8.270 nan 0.000 0.435 179 N N -0.265 118.246 118.700 -0.315 0.000 2.331 179 N HA -0.113 4.635 4.740 0.013 0.000 0.180 179 N C 1.523 176.854 175.510 -0.298 0.000 1.019 179 N CA 1.286 54.196 53.050 -0.233 0.000 0.881 179 N CB -0.147 38.261 38.487 -0.133 0.000 0.972 179 N HN 0.362 nan 8.380 nan 0.000 0.435 180 H N -1.047 117.867 119.070 -0.260 0.000 2.428 180 H HA 0.052 4.615 4.556 0.012 0.000 0.296 180 H C 1.601 176.765 175.328 -0.273 0.000 1.062 180 H CA 0.981 56.909 56.048 -0.201 0.000 1.350 180 H CB -0.006 29.688 29.762 -0.113 0.000 1.403 180 H HN 0.131 nan 8.280 nan 0.000 0.533 181 L N 0.787 121.783 121.223 -0.377 0.000 2.044 181 L HA -0.066 4.282 4.340 0.013 0.000 0.205 181 L C 2.140 178.837 176.870 -0.289 0.000 1.075 181 L CA 1.775 56.376 54.840 -0.399 0.000 0.747 181 L CB -0.573 40.994 42.059 -0.820 0.000 0.903 181 L HN 0.256 nan 8.230 nan 0.000 0.435 182 E N -0.801 119.139 120.200 -0.434 0.000 2.110 182 E HA -0.105 4.253 4.350 0.013 0.000 0.193 182 E C 1.448 177.766 176.600 -0.469 0.000 0.988 182 E CA 1.313 57.336 56.400 -0.627 0.000 0.804 182 E CB -0.188 28.944 29.700 -0.946 0.000 0.745 182 E HN 0.669 nan 8.360 nan 0.000 0.458 183 G N -0.898 107.639 108.800 -0.439 0.000 2.184 183 G HA2 -0.227 3.740 3.960 0.013 0.000 0.206 183 G HA3 -0.227 3.740 3.960 0.013 0.000 0.206 183 G C 0.407 175.050 174.900 -0.428 0.000 0.995 183 G CA 0.127 44.973 45.100 -0.423 0.000 0.651 183 G HN 0.351 nan 8.290 nan 0.000 0.511 184 W N 0.889 122.044 121.300 -0.242 0.000 2.525 184 W HA 0.319 4.986 4.660 0.012 0.000 0.259 184 W C 1.478 177.859 176.519 -0.231 0.000 1.253 184 W CA 0.480 57.698 57.345 -0.212 0.000 1.262 184 W CB 0.203 29.538 29.460 -0.210 0.000 1.122 184 W HN 0.027 nan 8.180 nan 0.000 0.607 185 R N -0.193 120.207 120.500 -0.167 0.000 2.673 185 R HA 0.536 4.884 4.340 0.013 0.000 0.281 185 R C 0.354 176.395 176.300 -0.431 0.000 0.991 185 R CA 0.155 56.082 56.100 -0.287 0.000 0.896 185 R CB 1.395 31.468 30.300 -0.378 0.000 1.201 185 R HN 0.103 nan 8.270 nan 0.000 0.457 186 G N 0.150 108.839 108.800 -0.184 0.000 2.568 186 G HA2 -0.297 3.670 3.960 0.013 0.000 0.222 186 G HA3 -0.297 3.670 3.960 0.013 0.000 0.222 186 G C 0.617 175.512 174.900 -0.009 0.000 1.321 186 G CA -0.142 44.954 45.100 -0.007 0.000 0.893 186 G HN 0.590 nan 8.290 nan 0.000 0.569 187 V N -1.734 118.206 119.914 0.043 0.000 2.828 187 V HA 0.091 4.218 4.120 0.013 0.000 0.260 187 V C 1.095 177.158 176.094 -0.052 0.000 1.101 187 V CA 2.143 64.447 62.300 0.006 0.000 1.123 187 V CB -1.287 30.557 31.823 0.034 0.000 0.704 187 V HN 2.617 nan 8.190 nan 0.000 0.493 188 N N -0.442 118.206 118.700 -0.087 0.000 2.407 188 N HA -0.155 4.593 4.740 0.013 0.000 0.284 188 N C -0.217 175.177 175.510 -0.192 0.000 1.508 188 N CA 0.923 53.873 53.050 -0.166 0.000 0.779 188 N CB -1.126 37.253 38.487 -0.180 0.000 0.916 188 N HN 0.500 nan 8.380 nan 0.000 0.474 189 L N 2.394 123.498 121.223 -0.198 0.000 2.546 189 L HA 0.086 4.434 4.340 0.013 0.000 0.185 189 L C 2.230 178.859 176.870 -0.401 0.000 1.247 189 L CA 0.061 54.745 54.840 -0.261 0.000 0.848 189 L CB -0.970 41.069 42.059 -0.034 0.000 1.133 189 L HN 0.725 nan 8.230 nan 0.000 0.504 190 H N 1.089 119.983 119.070 -0.295 0.000 2.289 190 H HA -0.197 4.366 4.556 0.013 0.000 0.296 190 H C 1.849 177.101 175.328 -0.126 0.000 1.091 190 H CA 2.444 58.395 56.048 -0.162 0.000 1.274 190 H CB 0.044 29.754 29.762 -0.086 0.000 1.364 190 H HN 0.281 nan 8.280 nan 0.000 0.490 191 N N 0.791 119.248 118.700 -0.404 0.000 2.104 191 N HA -0.143 4.604 4.740 0.013 0.000 0.190 191 N C 2.299 177.593 175.510 -0.359 0.000 1.024 191 N CA 1.161 53.916 53.050 -0.491 0.000 0.853 191 N CB -0.577 37.514 38.487 -0.659 0.000 1.008 191 N HN 0.411 nan 8.380 nan 0.000 0.424 192 R N 0.573 120.860 120.500 -0.354 0.000 2.120 192 R HA -0.035 4.313 4.340 0.013 0.000 0.234 192 R C 1.727 177.845 176.300 -0.303 0.000 1.123 192 R CA 0.818 56.748 56.100 -0.284 0.000 0.975 192 R CB -0.129 30.002 30.300 -0.281 0.000 0.866 192 R HN -0.005 nan 8.270 nan 0.000 0.446 193 V N 0.324 119.907 119.914 -0.553 0.000 2.343 193 V HA -0.265 3.863 4.120 0.013 0.000 0.247 193 V C 2.192 178.066 176.094 -0.367 0.000 1.051 193 V CA 1.871 63.752 62.300 -0.698 0.000 1.036 193 V CB -0.707 30.222 31.823 -1.489 0.000 0.654 193 V HN 0.471 nan 8.190 nan 0.000 0.451 194 H N -0.377 118.469 119.070 -0.373 0.000 2.319 194 H HA -0.119 4.444 4.556 0.012 0.000 0.299 194 H C 2.402 177.694 175.328 -0.059 0.000 1.092 194 H CA 2.051 58.008 56.048 -0.152 0.000 1.302 194 H CB -0.142 29.532 29.762 -0.147 0.000 1.373 194 H HN 0.312 nan 8.280 nan 0.000 0.497 195 V N -0.015 119.923 119.914 0.040 0.000 2.343 195 V HA -0.250 3.877 4.120 0.013 0.000 0.247 195 V C 2.269 178.393 176.094 0.051 0.000 1.051 195 V CA 1.735 64.047 62.300 0.021 0.000 1.036 195 V CB -0.683 31.126 31.823 -0.025 0.000 0.654 195 V HN 0.473 nan 8.190 nan 0.000 0.451 196 W N 0.468 121.695 121.300 -0.121 0.000 2.358 196 W HA -0.191 4.476 4.660 0.012 0.000 0.303 196 W C 2.286 178.760 176.519 -0.075 0.000 1.208 196 W CA 2.074 59.360 57.345 -0.098 0.000 1.274 196 W CB -0.205 29.189 29.460 -0.110 0.000 1.138 196 W HN 0.043 nan 8.180 nan 0.000 0.515 197 V N 1.011 121.049 119.914 0.206 0.000 2.358 197 V HA 0.013 4.141 4.120 0.013 0.000 0.246 197 V C 1.699 177.717 176.094 -0.127 0.000 1.047 197 V CA 1.659 63.974 62.300 0.026 0.000 1.035 197 V CB -1.627 30.320 31.823 0.207 0.000 0.658 197 V HN 0.539 nan 8.190 nan 0.000 0.452 198 G N -1.087 107.688 108.800 -0.042 0.000 2.642 198 G HA2 0.248 4.216 3.960 0.013 0.000 0.231 198 G HA3 0.248 4.216 3.960 0.013 0.000 0.231 198 G C 0.596 175.493 174.900 -0.004 0.000 1.338 198 G CA -0.354 44.716 45.100 -0.051 0.000 0.883 198 G HN 1.723 nan 8.290 nan 0.000 0.570 199 G N -1.759 107.035 108.800 -0.011 0.000 2.574 199 G HA2 -0.115 3.853 3.960 0.013 0.000 0.282 199 G HA3 -0.115 3.853 3.960 0.013 0.000 0.282 199 G C 0.954 175.884 174.900 0.050 0.000 1.257 199 G CA 1.557 46.668 45.100 0.017 0.000 0.956 199 G HN 1.755 nan 8.290 nan 0.000 0.560 200 Q N -1.034 118.811 119.800 0.075 0.000 2.181 200 Q HA 0.102 4.450 4.340 0.013 0.000 0.205 200 Q C 2.861 178.950 176.000 0.149 0.000 0.980 200 Q CA 1.945 57.808 55.803 0.100 0.000 0.862 200 Q CB -0.157 28.654 28.738 0.121 0.000 0.905 200 Q HN 0.490 nan 8.270 nan 0.000 0.429 201 M N -0.711 118.997 119.600 0.181 0.000 2.346 201 M HA -0.059 4.428 4.480 0.013 0.000 0.263 201 M C 1.377 177.876 176.300 0.331 0.000 1.064 201 M CA 1.144 56.615 55.300 0.284 0.000 1.083 201 M CB -0.710 32.028 32.600 0.231 0.000 1.399 201 M HN 0.245 nan 8.290 nan 0.000 0.435 202 A N -0.483 122.443 122.820 0.177 0.000 2.275 202 A HA 0.141 4.468 4.320 0.013 0.000 0.212 202 A C 1.133 178.762 177.584 0.076 0.000 1.201 202 A CA 0.578 52.685 52.037 0.117 0.000 0.843 202 A CB -0.473 18.560 19.000 0.055 0.000 0.873 202 A HN 0.487 nan 8.150 nan 0.000 0.492 203 T N -5.678 108.935 114.554 0.099 0.000 2.919 203 T HA 0.532 4.890 4.350 0.013 0.000 0.282 203 T C 1.315 176.074 174.700 0.097 0.000 1.020 203 T CA 0.173 62.316 62.100 0.072 0.000 0.994 203 T CB 1.198 70.102 68.868 0.060 0.000 1.180 203 T HN 0.232 nan 8.240 nan 0.000 0.566 204 G N -0.256 108.590 108.800 0.076 0.000 2.471 204 G HA2 0.001 3.969 3.960 0.013 0.000 0.219 204 G HA3 0.001 3.969 3.960 0.013 0.000 0.219 204 G C 1.043 176.060 174.900 0.196 0.000 1.125 204 G CA 0.889 46.051 45.100 0.103 0.000 0.775 204 G HN 1.280 nan 8.290 nan 0.000 0.548 205 V N 0.083 120.078 119.914 0.135 0.000 3.140 205 V HA 0.273 4.400 4.120 0.013 0.000 0.379 205 V C 1.872 178.011 176.094 0.075 0.000 1.296 205 V CA 0.392 62.764 62.300 0.119 0.000 1.351 205 V CB -0.404 31.472 31.823 0.088 0.000 1.311 205 V HN 0.277 nan 8.190 nan 0.000 0.508 206 S N 1.224 116.973 115.700 0.082 0.000 2.402 206 S HA -0.076 4.402 4.470 0.013 0.000 0.233 206 S C -0.368 174.170 174.600 -0.104 0.000 1.030 206 S CA 1.516 59.789 58.200 0.122 0.000 1.003 206 S CB -1.783 61.676 63.200 0.432 0.000 0.813 206 S HN 0.625 nan 8.310 nan 0.000 0.477 207 P HA 0.036 nan 4.420 nan 0.000 0.231 207 P C 0.869 178.180 177.300 0.019 0.000 1.158 207 P CA 0.587 63.193 63.100 -0.823 0.000 0.763 207 P CB -0.284 30.795 31.700 -1.035 0.000 0.805 208 N N -0.445 118.352 118.700 0.163 0.000 2.289 208 N HA -0.112 4.636 4.740 0.013 0.000 0.184 208 N C 0.439 176.272 175.510 0.539 0.000 1.016 208 N CA 1.165 54.441 53.050 0.376 0.000 0.872 208 N CB -0.431 38.196 38.487 0.233 0.000 0.973 208 N HN 0.187 nan 8.380 nan 0.000 0.433 209 D N -0.037 120.571 120.400 0.346 0.000 2.317 209 D HA 0.171 4.819 4.640 0.013 0.000 0.234 209 D C -1.799 174.638 176.300 0.229 0.000 1.112 209 D CA -2.215 51.940 54.000 0.258 0.000 0.840 209 D CB 1.756 42.686 40.800 0.217 0.000 1.078 209 D HN -0.059 nan 8.370 nan 0.000 0.486 210 P HA -0.163 nan 4.420 nan 0.000 0.218 210 P C 1.513 178.997 177.300 0.307 0.000 1.146 210 P CA 0.386 63.609 63.100 0.206 0.000 0.813 210 P CB 0.389 31.814 31.700 -0.458 0.000 0.778 211 V N -1.129 118.864 119.914 0.132 0.000 2.720 211 V HA -0.229 3.898 4.120 0.013 0.000 0.256 211 V C 1.960 178.212 176.094 0.265 0.000 1.082 211 V CA 1.330 63.698 62.300 0.113 0.000 1.101 211 V CB -1.290 30.563 31.823 0.050 0.000 0.693 211 V HN -0.006 nan 8.190 nan 0.000 0.479 212 F N 0.211 120.188 119.950 0.045 0.000 2.115 212 F HA -0.255 4.278 4.527 0.010 0.000 0.300 212 F C 1.709 177.514 175.800 0.010 0.000 1.092 212 F CA 2.392 60.367 58.000 -0.042 0.000 1.245 212 F CB -0.434 38.336 39.000 -0.384 0.000 0.995 212 F HN 0.335 nan 8.300 nan 0.000 0.481 213 W N -0.207 121.365 121.300 0.454 0.000 2.388 213 W HA -0.081 4.592 4.660 0.023 0.000 0.294 213 W C 2.030 178.720 176.519 0.286 0.000 1.212 213 W CA 0.287 57.833 57.345 0.336 0.000 1.271 213 W CB -0.841 28.810 29.460 0.319 0.000 1.126 213 W HN -0.000 nan 8.180 nan 0.000 0.535 214 L N -0.488 121.012 121.223 0.461 0.000 2.109 214 L HA -0.191 4.156 4.340 0.013 0.000 0.207 214 L C 2.472 179.625 176.870 0.472 0.000 1.086 214 L CA 1.914 56.978 54.840 0.374 0.000 0.760 214 L CB -1.561 40.611 42.059 0.189 0.000 0.910 214 L HN 0.081 nan 8.230 nan 0.000 0.437 215 H N -1.016 118.275 119.070 0.367 0.000 2.293 215 H HA -0.164 4.400 4.556 0.014 0.000 0.300 215 H C 2.252 177.692 175.328 0.186 0.000 1.082 215 H CA 2.001 58.261 56.048 0.353 0.000 1.308 215 H CB -0.189 29.657 29.762 0.140 0.000 1.375 215 H HN 0.341 nan 8.280 nan 0.000 0.495 216 H N -0.449 118.548 119.070 -0.121 0.000 2.491 216 H HA 0.047 4.610 4.556 0.013 0.000 0.290 216 H C 2.131 177.508 175.328 0.082 0.000 1.050 216 H CA 0.962 56.911 56.048 -0.165 0.000 1.309 216 H CB -0.187 29.437 29.762 -0.230 0.000 1.392 216 H HN 0.548 nan 8.280 nan 0.000 0.554 217 A N 0.408 123.412 122.820 0.307 0.000 1.969 217 A HA -0.207 4.121 4.320 0.013 0.000 0.218 217 A C 2.152 179.907 177.584 0.285 0.000 1.169 217 A CA 1.146 53.383 52.037 0.334 0.000 0.635 217 A CB -0.692 18.541 19.000 0.388 0.000 0.810 217 A HN 0.419 nan 8.150 nan 0.000 0.445 218 Y N 0.271 120.632 120.300 0.102 0.000 2.286 218 Y HA -0.046 4.510 4.550 0.011 0.000 0.293 218 Y C 2.289 178.100 175.900 -0.149 0.000 1.124 218 Y CA 1.245 59.266 58.100 -0.131 0.000 1.178 218 Y CB -0.266 38.039 38.460 -0.258 0.000 1.010 218 Y HN 0.052 nan 8.280 nan 0.000 0.536 219 V N 0.486 120.335 119.914 -0.109 0.000 2.407 219 V HA -0.296 3.832 4.120 0.013 0.000 0.248 219 V C 2.008 178.071 176.094 -0.051 0.000 1.055 219 V CA 2.315 64.540 62.300 -0.125 0.000 1.049 219 V CB -0.707 31.012 31.823 -0.173 0.000 0.662 219 V HN 0.397 nan 8.190 nan 0.000 0.455 220 D N -0.072 120.366 120.400 0.063 0.000 2.144 220 D HA -0.215 4.433 4.640 0.013 0.000 0.200 220 D C 2.242 178.636 176.300 0.156 0.000 0.978 220 D CA 1.331 55.488 54.000 0.260 0.000 0.833 220 D CB -0.142 40.875 40.800 0.362 0.000 0.961 220 D HN 0.364 nan 8.370 nan 0.000 0.470 221 K N -0.062 120.235 120.400 -0.172 0.000 2.097 221 K HA -0.089 4.239 4.320 0.013 0.000 0.205 221 K C 2.134 178.430 176.600 -0.507 0.000 1.050 221 K CA 0.723 56.574 56.287 -0.726 0.000 0.938 221 K CB -0.104 31.657 32.500 -1.231 0.000 0.718 221 K HN 0.236 nan 8.250 nan 0.000 0.442 222 L N -0.082 120.894 121.223 -0.411 0.000 2.131 222 L HA -0.175 4.173 4.340 0.013 0.000 0.210 222 L C 2.350 179.380 176.870 0.267 0.000 1.092 222 L CA 0.808 55.543 54.840 -0.174 0.000 0.759 222 L CB -0.464 41.462 42.059 -0.222 0.000 0.903 222 L HN 0.440 nan 8.230 nan 0.000 0.435 223 W N 1.130 122.509 121.300 0.131 0.000 2.379 223 W HA -0.152 4.516 4.660 0.013 0.000 0.307 223 W C 2.486 179.175 176.519 0.283 0.000 1.200 223 W CA 1.302 58.847 57.345 0.334 0.000 1.297 223 W CB -0.508 29.123 29.460 0.285 0.000 1.140 223 W HN 0.089 nan 8.180 nan 0.000 0.507 224 A N 0.119 123.004 122.820 0.108 0.000 1.933 224 A HA -0.215 4.113 4.320 0.013 0.000 0.218 224 A C 1.920 179.507 177.584 0.003 0.000 1.175 224 A CA 1.949 53.946 52.037 -0.067 0.000 0.628 224 A CB -0.783 18.044 19.000 -0.290 0.000 0.814 224 A HN 0.455 nan 8.150 nan 0.000 0.444 225 E N -1.658 118.529 120.200 -0.022 0.000 2.072 225 E HA -0.201 4.157 4.350 0.013 0.000 0.191 225 E C 1.699 178.330 176.600 0.052 0.000 0.985 225 E CA 1.163 57.547 56.400 -0.026 0.000 0.801 225 E CB -0.244 29.410 29.700 -0.077 0.000 0.750 225 E HN 0.849 nan 8.360 nan 0.000 0.452 226 W N 1.856 123.116 121.300 -0.067 0.000 2.350 226 W HA -0.231 4.435 4.660 0.010 0.000 0.289 226 W C 1.866 178.372 176.519 -0.022 0.000 1.215 226 W CA 1.492 58.752 57.345 -0.141 0.000 1.236 226 W CB 0.061 29.129 29.460 -0.653 0.000 1.130 226 W HN 0.054 nan 8.180 nan 0.000 0.541 227 Q N -0.158 119.755 119.800 0.187 0.000 2.119 227 Q HA -0.192 4.155 4.340 0.013 0.000 0.201 227 Q C 2.322 178.215 176.000 -0.178 0.000 0.972 227 Q CA 1.277 57.066 55.803 -0.022 0.000 0.847 227 Q CB -0.283 28.518 28.738 0.106 0.000 0.903 227 Q HN 0.169 nan 8.270 nan 0.000 0.433 228 R N 0.499 120.925 120.500 -0.124 0.000 2.092 228 R HA -0.029 4.319 4.340 0.013 0.000 0.231 228 R C 2.041 178.195 176.300 -0.244 0.000 1.119 228 R CA 1.051 57.068 56.100 -0.140 0.000 0.970 228 R CB -0.283 29.964 30.300 -0.087 0.000 0.864 228 R HN 0.272 nan 8.270 nan 0.000 0.440 229 R N 0.060 120.341 120.500 -0.365 0.000 2.115 229 R HA -0.002 4.346 4.340 0.013 0.000 0.226 229 R C 0.304 176.099 176.300 -0.843 0.000 1.100 229 R CA 0.801 56.550 56.100 -0.586 0.000 0.980 229 R CB -0.018 29.862 30.300 -0.700 0.000 0.875 229 R HN 0.398 nan 8.270 nan 0.000 0.445 230 H N 0.090 118.825 119.070 -0.558 0.000 2.340 230 H HA 0.226 4.789 4.556 0.012 0.000 0.233 230 H C -1.945 173.113 175.328 -0.449 0.000 1.435 230 H CA -1.995 53.707 56.048 -0.575 0.000 1.389 230 H CB 1.295 30.489 29.762 -0.946 0.000 1.491 230 H HN -0.033 nan 8.280 nan 0.000 0.518 231 P HA -0.134 nan 4.420 nan 0.000 0.220 231 P C 1.191 178.449 177.300 -0.072 0.000 1.148 231 P CA 1.088 64.114 63.100 -0.124 0.000 0.803 231 P CB 0.323 31.963 31.700 -0.101 0.000 0.782 232 D N -1.700 118.665 120.400 -0.059 0.000 2.340 232 D HA 0.018 4.666 4.640 0.013 0.000 0.220 232 D C -0.031 176.280 176.300 0.018 0.000 1.039 232 D CA 0.236 54.228 54.000 -0.013 0.000 0.866 232 D CB -0.318 40.479 40.800 -0.005 0.000 0.913 232 D HN 0.055 nan 8.370 nan 0.000 0.523 233 S N -0.430 115.268 115.700 -0.003 0.000 2.578 233 S HA 0.841 5.319 4.470 0.013 0.000 0.301 233 S C -0.279 174.455 174.600 0.223 0.000 1.091 233 S CA -0.654 57.611 58.200 0.108 0.000 1.032 233 S CB 2.211 65.459 63.200 0.080 0.000 1.064 233 S HN 0.469 nan 8.310 nan 0.000 0.508 234 A N 0.840 123.866 122.820 0.344 0.000 2.588 234 A HA 0.677 5.005 4.320 0.013 0.000 0.290 234 A C -1.513 176.205 177.584 0.224 0.000 1.136 234 A CA -0.841 51.394 52.037 0.330 0.000 0.681 234 A CB 0.251 19.371 19.000 0.199 0.000 1.282 234 A HN 0.774 nan 8.150 nan 0.000 0.421 235 Y N 0.724 120.961 120.300 -0.105 0.000 2.805 235 Y HA 0.312 4.872 4.550 0.016 0.000 0.337 235 Y C 0.282 176.091 175.900 -0.152 0.000 1.252 235 Y CA 1.772 59.588 58.100 -0.473 0.000 1.515 235 Y CB 0.454 38.721 38.460 -0.322 0.000 1.305 235 Y HN 1.008 nan 8.280 nan 0.000 0.600 236 V N 4.473 124.063 119.914 -0.539 0.000 3.147 236 V HA 0.662 4.790 4.120 0.013 0.000 0.306 236 V C -2.884 172.859 176.094 -0.584 0.000 1.209 236 V CA -2.543 59.623 62.300 -0.223 0.000 1.023 236 V CB 1.770 33.633 31.823 0.067 0.000 1.059 236 V HN 0.669 nan 8.190 nan 0.000 0.435 237 P HA 0.279 nan 4.420 nan 0.000 0.274 237 P C 0.158 177.469 177.300 0.019 0.000 1.246 237 P CA 0.164 63.128 63.100 -0.226 0.000 0.795 237 P CB 0.908 32.397 31.700 -0.353 0.000 1.006 238 T N -2.565 112.026 114.554 0.061 0.000 3.268 238 T HA 0.589 4.947 4.350 0.013 0.000 0.258 238 T C 0.337 175.079 174.700 0.069 0.000 0.966 238 T CA -0.381 61.774 62.100 0.090 0.000 0.952 238 T CB -1.235 67.689 68.868 0.093 0.000 1.132 238 T HN 0.814 nan 8.240 nan 0.000 0.536 239 G N -0.617 108.218 108.800 0.058 0.000 2.760 239 G HA2 0.468 4.435 3.960 0.013 0.000 0.540 239 G HA3 0.468 4.435 3.960 0.013 0.000 0.540 239 G C 0.394 175.323 174.900 0.048 0.000 1.476 239 G CA -0.272 44.858 45.100 0.051 0.000 0.949 239 G HN 1.420 nan 8.290 nan 0.000 0.633 240 G N 0.468 109.295 108.800 0.045 0.000 2.273 240 G HA2 0.067 4.035 3.960 0.013 0.000 0.280 240 G HA3 0.067 4.035 3.960 0.013 0.000 0.280 240 G C 0.357 175.286 174.900 0.048 0.000 1.047 240 G CA 1.057 46.184 45.100 0.044 0.000 0.869 240 G HN 1.746 nan 8.290 nan 0.000 0.502 241 T N 2.745 117.325 114.554 0.044 0.000 2.753 241 T HA 0.523 4.881 4.350 0.013 0.000 0.297 241 T C -1.856 172.873 174.700 0.049 0.000 0.981 241 T CA -0.923 61.208 62.100 0.051 0.000 0.956 241 T CB 2.215 71.096 68.868 0.020 0.000 0.936 241 T HN 0.241 nan 8.240 nan 0.000 0.463 242 P HA 0.137 nan 4.420 nan 0.000 0.265 242 P C 0.136 177.463 177.300 0.045 0.000 1.193 242 P CA 0.270 63.396 63.100 0.043 0.000 0.765 242 P CB 0.453 32.175 31.700 0.037 0.000 0.823 243 D N -0.917 119.506 120.400 0.038 0.000 2.978 243 D HA -0.131 4.517 4.640 0.013 0.000 0.205 243 D C -0.081 176.248 176.300 0.048 0.000 1.093 243 D CA 1.006 55.028 54.000 0.036 0.000 1.006 243 D CB -1.336 39.479 40.800 0.025 0.000 1.116 243 D HN 0.194 nan 8.370 nan 0.000 0.419 244 V N 0.735 120.681 119.914 0.052 0.000 2.680 244 V HA 0.434 4.561 4.120 0.013 0.000 0.309 244 V C 0.564 176.698 176.094 0.067 0.000 1.052 244 V CA -0.944 61.387 62.300 0.052 0.000 0.908 244 V CB 2.466 34.295 31.823 0.011 0.000 1.001 244 V HN -0.109 nan 8.190 nan 0.000 0.431 245 V N 4.164 124.146 119.914 0.113 0.000 2.397 245 V HA 0.141 4.269 4.120 0.013 0.000 0.262 245 V C 0.428 176.628 176.094 0.177 0.000 1.047 245 V CA -0.209 62.178 62.300 0.146 0.000 1.003 245 V CB 0.012 31.951 31.823 0.193 0.000 1.037 245 V HN 0.820 nan 8.190 nan 0.000 0.480 246 D N 2.821 123.295 120.400 0.122 0.000 2.360 246 D HA 0.069 4.717 4.640 0.013 0.000 0.242 246 D C 1.193 177.580 176.300 0.145 0.000 1.184 246 D CA -0.439 53.647 54.000 0.144 0.000 0.930 246 D CB 1.740 42.586 40.800 0.078 0.000 1.161 246 D HN 0.391 nan 8.370 nan 0.000 0.447 247 L N 2.210 123.542 121.223 0.181 0.000 2.034 247 L HA -0.255 4.093 4.340 0.013 0.000 0.217 247 L C 1.221 178.053 176.870 -0.063 0.000 1.077 247 L CA 1.911 56.742 54.840 -0.015 0.000 0.769 247 L CB -0.342 41.781 42.059 0.107 0.000 0.890 247 L HN 0.321 nan 8.230 nan 0.000 0.435 248 N N -0.181 118.522 118.700 0.005 0.000 2.268 248 N HA 0.068 4.816 4.740 0.013 0.000 0.204 248 N C -0.172 175.351 175.510 0.021 0.000 1.124 248 N CA 0.098 53.151 53.050 0.005 0.000 0.838 248 N CB 0.060 38.557 38.487 0.018 0.000 0.994 248 N HN 0.568 nan 8.380 nan 0.000 0.489 249 E N 0.880 121.098 120.200 0.030 0.000 2.277 249 E HA 0.153 4.511 4.350 0.013 0.000 0.274 249 E C -0.105 176.534 176.600 0.065 0.000 1.022 249 E CA -0.406 56.026 56.400 0.053 0.000 0.853 249 E CB 1.141 30.882 29.700 0.068 0.000 1.086 249 E HN 0.154 nan 8.360 nan 0.000 0.397 250 T N 1.135 115.739 114.554 0.084 0.000 2.904 250 T HA 0.384 4.742 4.350 0.013 0.000 0.290 250 T C 0.324 175.125 174.700 0.168 0.000 1.018 250 T CA -0.574 61.595 62.100 0.116 0.000 1.075 250 T CB 0.778 69.715 68.868 0.114 0.000 0.986 250 T HN 0.373 nan 8.240 nan 0.000 0.523 251 M N 1.921 121.666 119.600 0.242 0.000 2.363 251 M HA 0.384 4.872 4.480 0.013 0.000 0.343 251 M C 0.256 176.779 176.300 0.372 0.000 1.165 251 M CA -0.774 54.735 55.300 0.347 0.000 1.046 251 M CB 1.888 34.778 32.600 0.483 0.000 1.648 251 M HN 0.617 nan 8.290 nan 0.000 0.452 252 K N 2.903 123.493 120.400 0.317 0.000 2.154 252 K HA 0.270 4.597 4.320 0.013 0.000 0.264 252 K C -1.710 174.880 176.600 -0.016 0.000 1.008 252 K CA -1.476 54.951 56.287 0.234 0.000 0.937 252 K CB 0.858 33.567 32.500 0.348 0.000 1.002 252 K HN 0.332 nan 8.250 nan 0.000 0.469 253 P HA -0.067 nan 4.420 nan 0.000 0.245 253 P C 0.440 177.562 177.300 -0.297 0.000 1.203 253 P CA 0.656 63.597 63.100 -0.265 0.000 0.792 253 P CB 0.218 31.767 31.700 -0.251 0.000 0.997 254 W N 1.071 122.411 121.300 0.066 0.000 2.388 254 W HA -0.038 4.636 4.660 0.023 0.000 0.294 254 W C 0.927 177.476 176.519 0.049 0.000 1.212 254 W CA 0.370 57.735 57.345 0.032 0.000 1.271 254 W CB -1.904 27.548 29.460 -0.012 0.000 1.126 254 W HN 0.134 nan 8.180 nan 0.000 0.535 255 N N -1.021 117.851 118.700 0.287 0.000 2.946 255 N HA -0.199 4.548 4.740 0.013 0.000 0.228 255 N C 0.873 176.485 175.510 0.170 0.000 0.873 255 N CA 2.573 55.739 53.050 0.193 0.000 1.029 255 N CB -1.876 36.688 38.487 0.127 0.000 1.047 255 N HN 0.379 nan 8.380 nan 0.000 0.612 256 T N -3.242 111.428 114.554 0.193 0.000 3.092 256 T HA 0.509 4.867 4.350 0.013 0.000 0.258 256 T C 0.372 175.129 174.700 0.095 0.000 1.031 256 T CA 0.082 62.257 62.100 0.126 0.000 0.925 256 T CB 0.777 69.711 68.868 0.110 0.000 1.036 256 T HN 0.093 nan 8.240 nan 0.000 0.544 257 V N 1.346 121.328 119.914 0.113 0.000 2.876 257 V HA 0.742 4.870 4.120 0.013 0.000 0.312 257 V C -1.468 174.659 176.094 0.056 0.000 1.085 257 V CA -1.251 61.071 62.300 0.037 0.000 0.945 257 V CB 2.203 33.974 31.823 -0.086 0.000 1.017 257 V HN 0.503 nan 8.190 nan 0.000 0.428 258 R N 4.679 125.189 120.500 0.016 0.000 2.873 258 R HA 0.557 4.904 4.340 0.013 0.000 0.264 258 R C -2.199 174.069 176.300 -0.054 0.000 1.026 258 R CA -1.859 54.242 56.100 0.003 0.000 1.002 258 R CB 0.825 31.121 30.300 -0.006 0.000 1.174 258 R HN 0.347 nan 8.270 nan 0.000 0.488 259 P HA -0.244 nan 4.420 nan 0.000 0.216 259 P C 0.951 178.138 177.300 -0.188 0.000 1.150 259 P CA 1.832 64.767 63.100 -0.276 0.000 0.843 259 P CB 0.043 31.224 31.700 -0.865 0.000 0.787 260 A N -0.077 122.645 122.820 -0.164 0.000 1.978 260 A HA -0.224 4.104 4.320 0.013 0.000 0.220 260 A C 1.850 179.416 177.584 -0.030 0.000 1.170 260 A CA 1.942 53.932 52.037 -0.078 0.000 0.636 260 A CB -1.283 17.687 19.000 -0.050 0.000 0.810 260 A HN 0.148 nan 8.150 nan 0.000 0.448 261 D N -0.827 119.563 120.400 -0.017 0.000 2.363 261 D HA 0.067 4.715 4.640 0.013 0.000 0.220 261 D C 1.207 177.561 176.300 0.090 0.000 0.994 261 D CA 0.685 54.698 54.000 0.021 0.000 0.890 261 D CB 0.167 40.980 40.800 0.022 0.000 0.906 261 D HN 0.483 nan 8.370 nan 0.000 0.530 262 L N -0.128 121.138 121.223 0.071 0.000 2.858 262 L HA 0.177 4.525 4.340 0.013 0.000 0.251 262 L C 2.091 179.005 176.870 0.073 0.000 1.149 262 L CA 0.007 54.919 54.840 0.120 0.000 0.955 262 L CB 0.446 42.551 42.059 0.077 0.000 1.289 262 L HN -0.125 nan 8.230 nan 0.000 0.542 263 L N -0.274 120.966 121.223 0.029 0.000 2.042 263 L HA -0.155 4.193 4.340 0.013 0.000 0.210 263 L C 0.785 177.525 176.870 -0.217 0.000 1.076 263 L CA 1.134 55.917 54.840 -0.095 0.000 0.749 263 L CB -0.420 41.646 42.059 0.011 0.000 0.893 263 L HN 0.270 nan 8.230 nan 0.000 0.432 264 D N -0.238 120.089 120.400 -0.122 0.000 2.411 264 D HA 0.006 4.654 4.640 0.013 0.000 0.225 264 D C 1.458 177.644 176.300 -0.189 0.000 1.156 264 D CA -0.273 53.618 54.000 -0.180 0.000 0.874 264 D CB 0.559 41.244 40.800 -0.192 0.000 1.034 264 D HN 0.217 nan 8.370 nan 0.000 0.502 265 H N 1.790 120.720 119.070 -0.233 0.000 2.457 265 H HA -0.115 4.447 4.556 0.011 0.000 0.294 265 H C 1.285 176.327 175.328 -0.477 0.000 1.064 265 H CA 1.527 57.348 56.048 -0.378 0.000 1.330 265 H CB -0.772 28.740 29.762 -0.417 0.000 1.395 265 H HN 0.418 nan 8.280 nan 0.000 0.541 266 T N -1.502 112.531 114.554 -0.869 0.000 3.025 266 T HA 0.092 4.450 4.350 0.013 0.000 0.270 266 T C 2.095 176.543 174.700 -0.420 0.000 1.126 266 T CA 0.819 62.566 62.100 -0.587 0.000 1.105 266 T CB -0.479 68.091 68.868 -0.496 0.000 0.884 266 T HN 0.489 nan 8.240 nan 0.000 0.522 267 A N -0.324 122.199 122.820 -0.494 0.000 2.167 267 A HA 0.259 4.586 4.320 0.013 0.000 0.214 267 A C 1.548 178.688 177.584 -0.739 0.000 1.151 267 A CA 0.481 52.144 52.037 -0.623 0.000 0.735 267 A CB -0.514 18.006 19.000 -0.799 0.000 0.802 267 A HN 0.717 nan 8.150 nan 0.000 0.467 268 Y N -2.663 117.466 120.300 -0.285 0.000 2.652 268 Y HA 0.336 4.878 4.550 -0.013 0.000 0.275 268 Y C 0.368 176.250 175.900 -0.029 0.000 1.133 268 Y CA -0.184 57.823 58.100 -0.155 0.000 1.246 268 Y CB 0.437 38.825 38.460 -0.120 0.000 1.334 268 Y HN 0.410 nan 8.280 nan 0.000 0.493 269 Y N -2.305 118.033 120.300 0.064 0.000 2.779 269 Y HA 0.654 5.200 4.550 -0.006 0.000 0.340 269 Y C -0.763 175.092 175.900 -0.075 0.000 1.252 269 Y CA -1.779 56.301 58.100 -0.032 0.000 1.072 269 Y CB 0.713 39.130 38.460 -0.071 0.000 1.343 269 Y HN -0.126 nan 8.280 nan 0.000 0.450 270 T N -1.548 113.066 114.554 0.100 0.000 2.887 270 T HA 0.768 5.126 4.350 0.013 0.000 0.292 270 T C -1.259 173.404 174.700 -0.063 0.000 1.087 270 T CA -0.767 61.363 62.100 0.049 0.000 1.009 270 T CB 1.898 70.807 68.868 0.070 0.000 1.203 270 T HN 0.510 nan 8.240 nan 0.000 0.518 271 F N 1.266 121.372 119.950 0.259 0.000 2.440 271 F HA 0.333 4.877 4.527 0.028 0.000 0.328 271 F C 1.683 177.593 175.800 0.184 0.000 1.070 271 F CA -0.771 57.357 58.000 0.213 0.000 1.011 271 F CB 1.196 40.262 39.000 0.109 0.000 1.226 271 F HN 0.773 nan 8.300 nan 0.000 0.491 272 D N 0.688 121.338 120.400 0.416 0.000 2.144 272 D HA -0.006 4.642 4.640 0.013 0.000 0.199 272 D C 0.133 176.568 176.300 0.225 0.000 0.984 272 D CA 1.139 55.294 54.000 0.258 0.000 0.834 272 D CB -0.162 40.768 40.800 0.216 0.000 0.955 272 D HN 0.418 nan 8.370 nan 0.000 0.465 273 A N -0.739 122.242 122.820 0.268 0.000 2.491 273 A HA 0.563 4.891 4.320 0.013 0.000 0.293 273 A C -1.560 176.102 177.584 0.129 0.000 1.047 273 A CA -0.754 51.387 52.037 0.172 0.000 0.735 273 A CB 1.167 20.245 19.000 0.129 0.000 1.281 273 A HN 0.131 nan 8.150 nan 0.000 0.398 274 L N 0.000 121.280 121.223 0.095 0.000 2.949 274 L HA 0.000 4.348 4.340 0.013 0.000 0.249 274 L CA 0.000 54.850 54.840 0.017 0.000 0.813 274 L CB 0.000 42.117 42.059 0.096 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502