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 3mey_1_B DATA FIRST_RESID 18 DATA SEQUENCE DPLDHLADKL FHSMGSDGVY ARTALYESIV ERLAALITSH REAGTEALRF DATA SEQUENCE PPVMSRAQLE KSGYLKSFPN LLGCVCGLHG TEREINAAVS RFDAGGDWTT DATA SEQUENCE SLSPADLVLS PAACYPVYPI AASRGPLPKG GLRFDVAADC FRREPSKHLD DATA SEQUENCE RLQSFRMREY VCIGTPDDVS DFRERWMVRA QAIARDLGLT FRVDYXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLKFE LLIPLRSEEQ PTACMSFNYH REHFGTTWGI DATA SEQUENCE QDANGEPAHT GCVAFGMDRL AVAMFHTHGT DLSAWPAKVR DILGL 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.364 176.300 0.106 0.000 2.045 18 D CA 0.000 54.056 54.000 0.094 0.000 0.868 18 D CB 0.000 40.888 40.800 0.147 0.000 0.688 19 P HA 0.050 nan 4.420 nan 0.000 0.225 19 P C 1.085 178.516 177.300 0.219 0.000 1.148 19 P CA 0.728 63.928 63.100 0.168 0.000 0.779 19 P CB 0.248 32.049 31.700 0.169 0.000 0.780 20 L N -1.360 119.933 121.223 0.117 0.000 2.354 20 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 20 L C 1.827 178.720 176.870 0.037 0.000 1.091 20 L CA 0.540 55.426 54.840 0.076 0.000 0.828 20 L CB -0.701 41.379 42.059 0.034 0.000 0.973 20 L HN -0.120 nan 8.230 nan 0.000 0.461 21 D N 0.366 120.817 120.400 0.085 0.000 2.154 21 D HA -0.275 4.365 4.640 -0.000 0.000 0.190 21 D C 1.982 178.298 176.300 0.028 0.000 1.003 21 D CA 1.946 55.982 54.000 0.060 0.000 0.849 21 D CB -0.464 40.387 40.800 0.086 0.000 0.942 21 D HN 0.521 nan 8.370 nan 0.000 0.446 22 H N 0.373 119.458 119.070 0.025 0.000 2.489 22 H HA -0.063 4.493 4.556 -0.000 0.000 0.293 22 H C 2.075 177.393 175.328 -0.018 0.000 1.066 22 H CA 0.487 56.539 56.048 0.007 0.000 1.305 22 H CB -0.526 29.248 29.762 0.020 0.000 1.386 22 H HN 0.084 nan 8.280 nan 0.000 0.551 23 L N 1.880 122.720 121.223 -0.639 0.000 2.079 23 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 23 L C 3.137 179.793 176.870 -0.355 0.000 1.081 23 L CA 1.740 56.288 54.840 -0.486 0.000 0.752 23 L CB -1.352 40.525 42.059 -0.305 0.000 0.896 23 L HN 0.455 nan 8.230 nan 0.000 0.433 24 A N -0.392 122.283 122.820 -0.242 0.000 1.940 24 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 24 A C 1.985 179.417 177.584 -0.252 0.000 1.190 24 A CA 2.187 54.102 52.037 -0.204 0.000 0.647 24 A CB -0.778 18.148 19.000 -0.123 0.000 0.821 24 A HN 0.530 nan 8.150 nan 0.000 0.457 25 D N -0.302 119.987 120.400 -0.185 0.000 2.123 25 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 25 D C 1.687 177.860 176.300 -0.212 0.000 0.992 25 D CA 1.511 55.422 54.000 -0.148 0.000 0.833 25 D CB -0.251 40.514 40.800 -0.059 0.000 0.954 25 D HN 0.500 nan 8.370 nan 0.000 0.455 26 K N -0.094 120.154 120.400 -0.254 0.000 2.356 26 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 26 K C 2.103 178.452 176.600 -0.419 0.000 1.037 26 K CA -0.007 56.115 56.287 -0.275 0.000 1.014 26 K CB 0.729 33.093 32.500 -0.227 0.000 0.815 26 K HN 0.191 nan 8.250 nan 0.000 0.507 27 L N -0.655 120.210 121.223 -0.597 0.000 2.362 27 L HA 0.198 4.538 4.340 -0.000 0.000 0.204 27 L C 0.193 176.433 176.870 -1.049 0.000 1.060 27 L CA 0.490 54.763 54.840 -0.946 0.000 0.827 27 L CB 0.208 41.448 42.059 -1.366 0.000 1.027 27 L HN -0.086 nan 8.230 nan 0.000 0.474 28 F N -1.868 117.782 119.950 -0.501 0.000 2.620 28 F HA 0.551 5.077 4.527 -0.000 0.000 0.320 28 F C -0.111 175.348 175.800 -0.568 0.000 1.069 28 F CA -1.103 56.617 58.000 -0.467 0.000 0.953 28 F CB 1.171 39.869 39.000 -0.504 0.000 1.322 28 F HN -0.169 nan 8.300 nan 0.000 0.479 29 H N -0.460 118.716 119.070 0.177 0.000 2.600 29 H HA 0.290 4.846 4.556 -0.000 0.000 0.357 29 H C -0.569 174.854 175.328 0.158 0.000 1.106 29 H CA -0.794 55.320 56.048 0.110 0.000 1.193 29 H CB 2.250 32.063 29.762 0.085 0.000 1.594 29 H HN 0.540 nan 8.280 nan 0.000 0.526 30 S N 1.928 117.777 115.700 0.248 0.000 2.560 30 S HA 0.053 4.523 4.470 -0.000 0.000 0.284 30 S C 0.951 175.662 174.600 0.185 0.000 1.327 30 S CA -0.106 58.236 58.200 0.238 0.000 1.055 30 S CB 0.208 63.502 63.200 0.157 0.000 0.868 30 S HN 0.653 nan 8.310 nan 0.000 0.506 31 M N 3.725 123.412 119.600 0.146 0.000 2.416 31 M HA 0.257 4.737 4.480 -0.000 0.000 0.337 31 M C 1.190 177.516 176.300 0.044 0.000 1.074 31 M CA 0.333 55.679 55.300 0.076 0.000 0.968 31 M CB 0.517 33.145 32.600 0.046 0.000 1.472 31 M HN 1.024 nan 8.290 nan 0.000 0.539 32 G N 1.171 110.003 108.800 0.053 0.000 2.147 32 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 32 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 32 G C -0.033 174.878 174.900 0.018 0.000 1.005 32 G CA 0.464 45.588 45.100 0.039 0.000 0.713 32 G HN 0.455 nan 8.290 nan 0.000 0.515 33 S N -0.239 115.455 115.700 -0.011 0.000 2.603 33 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 33 S C -0.924 173.599 174.600 -0.127 0.000 1.168 33 S CA -0.675 57.497 58.200 -0.046 0.000 0.963 33 S CB 1.087 64.262 63.200 -0.041 0.000 1.078 33 S HN 0.216 nan 8.310 nan 0.000 0.477 34 D N 2.129 122.473 120.400 -0.093 0.000 2.458 34 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 34 D C 1.349 177.486 176.300 -0.272 0.000 1.146 34 D CA 1.742 55.672 54.000 -0.117 0.000 0.877 34 D CB 0.862 41.632 40.800 -0.050 0.000 1.176 34 D HN 1.047 nan 8.370 nan 0.000 0.461 35 G N 1.358 109.852 108.800 -0.510 0.000 2.148 35 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 35 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 35 G C 0.092 174.569 174.900 -0.706 0.000 0.981 35 G CA 0.095 44.863 45.100 -0.555 0.000 0.670 35 G HN 0.488 nan 8.290 nan 0.000 0.528 36 V N 1.002 120.344 119.914 -0.954 0.000 2.340 36 V HA 0.641 4.761 4.120 -0.000 0.000 0.277 36 V C -0.685 174.990 176.094 -0.698 0.000 1.017 36 V CA -0.979 60.980 62.300 -0.569 0.000 0.820 36 V CB 0.575 32.262 31.823 -0.226 0.000 1.028 36 V HN 0.287 nan 8.190 nan 0.000 0.436 37 Y N 1.696 121.896 120.300 -0.168 0.000 2.536 37 Y HA 0.807 5.357 4.550 -0.000 0.000 0.347 37 Y C 0.451 176.341 175.900 -0.017 0.000 1.000 37 Y CA -1.272 56.725 58.100 -0.172 0.000 1.051 37 Y CB 1.780 39.921 38.460 -0.532 0.000 1.259 37 Y HN 0.587 nan 8.280 nan 0.000 0.468 38 A N 2.786 125.764 122.820 0.263 0.000 2.363 38 A HA 0.629 4.949 4.320 -0.000 0.000 0.270 38 A C -0.188 177.592 177.584 0.326 0.000 1.121 38 A CA -0.860 51.332 52.037 0.258 0.000 0.800 38 A CB 0.192 19.354 19.000 0.270 0.000 1.052 38 A HN 0.623 nan 8.150 nan 0.000 0.493 39 R N 2.134 122.813 120.500 0.298 0.000 2.349 39 R HA 0.392 4.732 4.340 -0.000 0.000 0.299 39 R C 0.400 176.820 176.300 0.200 0.000 1.027 39 R CA -0.188 56.087 56.100 0.291 0.000 0.958 39 R CB 0.358 30.925 30.300 0.445 0.000 1.047 39 R HN 0.841 nan 8.270 nan 0.000 0.468 40 T N -1.652 112.951 114.554 0.081 0.000 2.788 40 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 40 T C 1.546 176.304 174.700 0.097 0.000 1.007 40 T CA -0.147 61.993 62.100 0.065 0.000 1.005 40 T CB 1.074 69.901 68.868 -0.068 0.000 1.012 40 T HN 0.528 nan 8.240 nan 0.000 0.530 41 A N 0.571 123.435 122.820 0.073 0.000 1.933 41 A HA 0.015 4.334 4.320 -0.000 0.000 0.218 41 A C 2.152 179.769 177.584 0.054 0.000 1.175 41 A CA 1.594 53.668 52.037 0.062 0.000 0.628 41 A CB -1.051 17.974 19.000 0.042 0.000 0.814 41 A HN 0.868 nan 8.150 nan 0.000 0.444 42 L N -1.578 119.663 121.223 0.029 0.000 1.970 42 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 42 L C 2.316 179.264 176.870 0.131 0.000 1.071 42 L CA 2.620 57.479 54.840 0.032 0.000 0.751 42 L CB -0.982 41.048 42.059 -0.049 0.000 0.889 42 L HN 0.490 nan 8.230 nan 0.000 0.432 43 Y N 0.425 120.687 120.300 -0.064 0.000 2.128 43 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 43 Y C 2.649 178.638 175.900 0.148 0.000 1.154 43 Y CA 2.246 60.356 58.100 0.016 0.000 1.149 43 Y CB -0.296 38.027 38.460 -0.229 0.000 0.976 43 Y HN 0.421 nan 8.280 nan 0.000 0.505 44 E N -0.005 120.287 120.200 0.153 0.000 2.110 44 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 44 E C 2.325 178.939 176.600 0.023 0.000 0.988 44 E CA 1.585 58.038 56.400 0.088 0.000 0.804 44 E CB -0.418 29.365 29.700 0.138 0.000 0.745 44 E HN 0.557 nan 8.360 nan 0.000 0.458 45 S N -0.343 115.374 115.700 0.029 0.000 2.402 45 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 45 S C 1.898 176.485 174.600 -0.021 0.000 1.021 45 S CA 0.825 59.025 58.200 0.001 0.000 0.974 45 S CB -0.220 62.976 63.200 -0.008 0.000 0.800 45 S HN 0.179 nan 8.310 nan 0.000 0.484 46 I N 1.803 122.363 120.570 -0.016 0.000 2.286 46 I HA -0.016 4.154 4.170 -0.000 0.000 0.245 46 I C 2.525 178.596 176.117 -0.075 0.000 1.104 46 I CA 0.521 61.791 61.300 -0.050 0.000 1.397 46 I CB -1.465 36.489 38.000 -0.077 0.000 1.072 46 I HN 0.211 nan 8.210 nan 0.000 0.417 47 V N 1.035 120.871 119.914 -0.129 0.000 2.287 47 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 47 V C 2.445 178.512 176.094 -0.044 0.000 1.053 47 V CA 1.745 63.982 62.300 -0.106 0.000 1.027 47 V CB -0.696 31.057 31.823 -0.116 0.000 0.646 47 V HN 0.408 nan 8.190 nan 0.000 0.447 48 E N -0.310 119.872 120.200 -0.029 0.000 2.110 48 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 48 E C 2.472 179.061 176.600 -0.018 0.000 0.988 48 E CA 1.142 57.532 56.400 -0.016 0.000 0.804 48 E CB -0.148 29.549 29.700 -0.006 0.000 0.745 48 E HN 0.532 nan 8.360 nan 0.000 0.458 49 R N 0.135 120.624 120.500 -0.019 0.000 2.115 49 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 49 R C 2.353 178.649 176.300 -0.007 0.000 1.100 49 R CA 0.611 56.704 56.100 -0.011 0.000 0.980 49 R CB -0.080 30.214 30.300 -0.010 0.000 0.875 49 R HN 0.165 nan 8.270 nan 0.000 0.445 50 L N 0.013 121.226 121.223 -0.017 0.000 2.109 50 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 50 L C 2.615 179.454 176.870 -0.052 0.000 1.086 50 L CA 0.993 55.818 54.840 -0.025 0.000 0.760 50 L CB -0.499 41.544 42.059 -0.027 0.000 0.910 50 L HN 0.229 nan 8.230 nan 0.000 0.437 51 A N 0.190 122.980 122.820 -0.049 0.000 1.877 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 51 A C 2.517 180.075 177.584 -0.044 0.000 1.186 51 A CA 1.838 53.837 52.037 -0.063 0.000 0.620 51 A CB -0.738 18.236 19.000 -0.043 0.000 0.822 51 A HN 0.400 nan 8.150 nan 0.000 0.443 52 A N -0.689 122.120 122.820 -0.018 0.000 1.933 52 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 52 A C 2.140 179.737 177.584 0.022 0.000 1.175 52 A CA 1.728 53.765 52.037 0.001 0.000 0.628 52 A CB -0.588 18.412 19.000 -0.000 0.000 0.814 52 A HN 0.694 nan 8.150 nan 0.000 0.444 53 L N -0.058 121.181 121.223 0.028 0.000 2.017 53 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 53 L C 2.210 179.179 176.870 0.166 0.000 1.073 53 L CA 1.789 56.680 54.840 0.085 0.000 0.745 53 L CB -0.436 41.665 42.059 0.069 0.000 0.894 53 L HN 0.421 nan 8.230 nan 0.000 0.432 54 I N -0.982 119.605 120.570 0.027 0.000 2.226 54 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 54 I C 2.228 178.461 176.117 0.193 0.000 1.100 54 I CA 1.679 62.962 61.300 -0.028 0.000 1.374 54 I CB -0.751 36.975 38.000 -0.457 0.000 1.057 54 I HN 0.268 nan 8.210 nan 0.000 0.413 55 T N 0.182 114.807 114.554 0.119 0.000 2.720 55 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 55 T C 2.051 176.840 174.700 0.147 0.000 1.037 55 T CA 1.898 64.093 62.100 0.157 0.000 1.144 55 T CB -0.433 68.478 68.868 0.071 0.000 0.864 55 T HN 0.570 nan 8.240 nan 0.000 0.444 56 S N 0.991 116.739 115.700 0.081 0.000 2.465 56 S HA -0.176 4.294 4.470 -0.000 0.000 0.241 56 S C 1.402 175.903 174.600 -0.165 0.000 1.000 56 S CA 1.190 59.360 58.200 -0.051 0.000 0.964 56 S CB -0.591 62.541 63.200 -0.115 0.000 0.763 56 S HN 0.680 nan 8.310 nan 0.000 0.512 57 H N 0.484 119.630 119.070 0.126 0.000 2.529 57 H HA 0.374 4.930 4.556 -0.000 0.000 0.277 57 H C 0.761 176.180 175.328 0.152 0.000 1.004 57 H CA -0.320 55.810 56.048 0.138 0.000 1.167 57 H CB 0.147 30.052 29.762 0.239 0.000 1.445 57 H HN 0.274 nan 8.280 nan 0.000 0.554 58 R N 2.958 123.575 120.500 0.195 0.000 2.404 58 R HA -0.027 4.313 4.340 -0.000 0.000 0.315 58 R C -0.139 176.177 176.300 0.027 0.000 1.032 58 R CA -0.212 55.919 56.100 0.052 0.000 0.992 58 R CB 0.295 30.696 30.300 0.169 0.000 0.959 58 R HN 0.526 nan 8.270 nan 0.000 0.428 59 E N 3.610 123.821 120.200 0.018 0.000 2.404 59 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 59 E C -0.465 176.152 176.600 0.028 0.000 1.074 59 E CA -0.467 55.948 56.400 0.025 0.000 0.917 59 E CB 0.597 30.329 29.700 0.054 0.000 0.965 59 E HN 0.615 nan 8.360 nan 0.000 0.433 60 A N 1.924 124.752 122.820 0.014 0.000 2.520 60 A HA 0.374 4.694 4.320 -0.000 0.000 0.235 60 A C 1.325 178.916 177.584 0.011 0.000 1.065 60 A CA 0.452 52.495 52.037 0.009 0.000 0.764 60 A CB -0.643 18.357 19.000 -0.000 0.000 1.002 60 A HN 1.299 nan 8.150 nan 0.000 0.502 61 G N 1.392 110.192 108.800 -0.001 0.000 2.198 61 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 61 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 61 G C 0.263 175.138 174.900 -0.042 0.000 1.025 61 G CA 0.602 45.689 45.100 -0.021 0.000 0.769 61 G HN 1.279 nan 8.290 nan 0.000 0.507 62 T N 0.447 114.994 114.554 -0.011 0.000 2.733 62 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 62 T C 0.153 174.842 174.700 -0.017 0.000 0.956 62 T CA -0.296 61.801 62.100 -0.005 0.000 0.987 62 T CB 1.843 70.766 68.868 0.092 0.000 0.920 62 T HN 0.410 nan 8.240 nan 0.000 0.470 63 E N 2.384 122.512 120.200 -0.119 0.000 2.290 63 E HA 0.445 4.795 4.350 -0.000 0.000 0.277 63 E C -0.386 176.262 176.600 0.081 0.000 1.035 63 E CA -0.646 55.725 56.400 -0.048 0.000 0.873 63 E CB 0.502 30.119 29.700 -0.138 0.000 1.029 63 E HN 0.724 nan 8.360 nan 0.000 0.419 64 A N 6.148 129.001 122.820 0.054 0.000 2.269 64 A HA 0.442 4.762 4.320 -0.000 0.000 0.302 64 A C -0.720 176.835 177.584 -0.049 0.000 1.266 64 A CA -0.488 51.562 52.037 0.021 0.000 0.894 64 A CB 0.183 19.191 19.000 0.013 0.000 1.147 64 A HN 0.647 nan 8.150 nan 0.000 0.537 65 L N 3.138 124.262 121.223 -0.165 0.000 2.365 65 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 65 L C -0.200 176.318 176.870 -0.587 0.000 1.000 65 L CA -0.966 53.649 54.840 -0.374 0.000 0.819 65 L CB 1.859 43.612 42.059 -0.509 0.000 1.284 65 L HN 0.583 nan 8.230 nan 0.000 0.418 66 R N 2.497 122.712 120.500 -0.474 0.000 2.360 66 R HA 0.505 4.845 4.340 -0.000 0.000 0.318 66 R C -1.209 174.919 176.300 -0.287 0.000 0.950 66 R CA -0.588 55.288 56.100 -0.374 0.000 0.837 66 R CB 1.442 31.638 30.300 -0.173 0.000 1.165 66 R HN 0.245 nan 8.270 nan 0.000 0.458 67 F N 3.819 123.720 119.950 -0.083 0.000 2.397 67 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 67 F C -1.166 174.587 175.800 -0.078 0.000 1.090 67 F CA -2.489 55.456 58.000 -0.093 0.000 1.065 67 F CB 0.215 39.143 39.000 -0.120 0.000 1.184 67 F HN 0.311 nan 8.300 nan 0.000 0.499 68 P HA 0.240 nan 4.420 nan 0.000 0.277 68 P C -2.359 174.950 177.300 0.016 0.000 1.276 68 P CA -1.362 61.764 63.100 0.043 0.000 0.788 68 P CB 0.309 32.019 31.700 0.016 0.000 1.114 69 P HA -0.034 nan 4.420 nan 0.000 0.234 69 P C 0.175 177.441 177.300 -0.058 0.000 1.167 69 P CA 0.794 63.872 63.100 -0.036 0.000 0.763 69 P CB -0.084 31.593 31.700 -0.037 0.000 0.835 70 V N -3.124 116.754 119.914 -0.061 0.000 2.919 70 V HA 0.802 4.922 4.120 -0.000 0.000 0.316 70 V C -0.403 175.629 176.094 -0.103 0.000 1.077 70 V CA -1.276 60.976 62.300 -0.081 0.000 0.977 70 V CB 2.007 33.786 31.823 -0.073 0.000 1.039 70 V HN -0.036 nan 8.190 nan 0.000 0.441 71 M N 1.005 120.534 119.600 -0.119 0.000 2.683 71 M HA 0.674 5.154 4.480 -0.000 0.000 0.274 71 M C -0.269 175.959 176.300 -0.119 0.000 1.272 71 M CA -0.517 54.691 55.300 -0.154 0.000 0.833 71 M CB 1.849 34.323 32.600 -0.210 0.000 1.708 71 M HN 0.753 nan 8.290 nan 0.000 0.463 72 S N 0.391 116.019 115.700 -0.119 0.000 2.546 72 S HA 0.106 4.576 4.470 -0.000 0.000 0.290 72 S C 0.939 175.509 174.600 -0.051 0.000 1.290 72 S CA 0.109 58.265 58.200 -0.073 0.000 1.069 72 S CB 0.511 63.674 63.200 -0.062 0.000 0.846 72 S HN 0.879 nan 8.310 nan 0.000 0.495 73 R N 4.177 124.657 120.500 -0.033 0.000 2.075 73 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 73 R C 2.289 178.594 176.300 0.009 0.000 1.126 73 R CA 1.579 57.667 56.100 -0.020 0.000 0.963 73 R CB -0.787 29.505 30.300 -0.014 0.000 0.858 73 R HN 0.787 nan 8.270 nan 0.000 0.435 74 A N 0.739 123.574 122.820 0.026 0.000 1.902 74 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 74 A C 2.066 179.725 177.584 0.125 0.000 1.181 74 A CA 1.493 53.564 52.037 0.056 0.000 0.623 74 A CB -0.512 18.521 19.000 0.055 0.000 0.818 74 A HN 0.513 nan 8.150 nan 0.000 0.443 75 Q N -1.241 118.663 119.800 0.174 0.000 2.084 75 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 75 Q C 2.088 178.241 176.000 0.255 0.000 0.978 75 Q CA 1.525 57.532 55.803 0.341 0.000 0.844 75 Q CB -0.281 28.522 28.738 0.109 0.000 0.898 75 Q HN 0.608 nan 8.270 nan 0.000 0.426 76 L N 0.891 122.149 121.223 0.057 0.000 2.109 76 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 76 L C 1.866 178.745 176.870 0.014 0.000 1.086 76 L CA 1.626 56.430 54.840 -0.060 0.000 0.760 76 L CB -0.098 41.861 42.059 -0.166 0.000 0.910 76 L HN 0.118 nan 8.230 nan 0.000 0.437 77 E N -0.407 119.819 120.200 0.042 0.000 2.058 77 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 77 E C 2.051 178.678 176.600 0.044 0.000 0.997 77 E CA 1.553 57.978 56.400 0.041 0.000 0.801 77 E CB -0.077 29.638 29.700 0.024 0.000 0.746 77 E HN 0.455 nan 8.360 nan 0.000 0.450 78 K N 0.413 120.846 120.400 0.055 0.000 2.283 78 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 78 K C 2.301 178.953 176.600 0.087 0.000 1.048 78 K CA 1.162 57.441 56.287 -0.014 0.000 0.948 78 K CB -0.051 32.341 32.500 -0.180 0.000 0.742 78 K HN 0.079 nan 8.250 nan 0.000 0.458 79 S N -0.252 115.602 115.700 0.257 0.000 2.453 79 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 79 S C 1.504 176.325 174.600 0.369 0.000 1.005 79 S CA 0.931 59.421 58.200 0.483 0.000 0.949 79 S CB -0.086 63.338 63.200 0.373 0.000 0.774 79 S HN 0.439 nan 8.310 nan 0.000 0.510 80 G N -0.173 108.724 108.800 0.161 0.000 2.141 80 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.231 80 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.231 80 G C 0.238 175.156 174.900 0.030 0.000 0.984 80 G CA 0.342 45.463 45.100 0.035 0.000 0.660 80 G HN 0.568 nan 8.290 nan 0.000 0.525 81 Y N 0.104 120.394 120.300 -0.017 0.000 2.242 81 Y HA 0.201 4.751 4.550 -0.000 0.000 0.291 81 Y C 2.558 178.481 175.900 0.039 0.000 1.137 81 Y CA 2.024 60.145 58.100 0.034 0.000 1.181 81 Y CB -0.065 38.344 38.460 -0.085 0.000 0.989 81 Y HN 0.294 nan 8.280 nan 0.000 0.527 82 L N 0.625 121.900 121.223 0.087 0.000 2.131 82 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 82 L C 2.189 179.011 176.870 -0.080 0.000 1.092 82 L CA 1.696 56.554 54.840 0.030 0.000 0.759 82 L CB -0.698 41.386 42.059 0.041 0.000 0.903 82 L HN 0.031 nan 8.230 nan 0.000 0.435 83 K N -1.001 119.331 120.400 -0.114 0.000 2.057 83 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 83 K C 2.098 178.528 176.600 -0.284 0.000 1.050 83 K CA 1.505 57.694 56.287 -0.162 0.000 0.935 83 K CB -0.152 32.261 32.500 -0.146 0.000 0.715 83 K HN 0.349 nan 8.250 nan 0.000 0.439 84 S N -0.050 115.389 115.700 -0.435 0.000 2.348 84 S HA 0.021 4.491 4.470 -0.000 0.000 0.219 84 S C 0.594 174.464 174.600 -1.216 0.000 1.033 84 S CA 0.784 58.468 58.200 -0.860 0.000 0.974 84 S CB 0.025 62.653 63.200 -0.954 0.000 0.868 84 S HN 0.184 nan 8.310 nan 0.000 0.459 85 F N 1.100 120.779 119.950 -0.453 0.000 2.593 85 F HA 0.370 4.897 4.527 -0.000 0.000 0.336 85 F C -2.115 173.573 175.800 -0.187 0.000 1.491 85 F CA -2.026 55.771 58.000 -0.338 0.000 1.114 85 F CB 0.986 39.726 39.000 -0.433 0.000 1.468 85 F HN 0.023 nan 8.300 nan 0.000 0.579 86 P HA -0.196 nan 4.420 nan 0.000 0.218 86 P C 1.165 178.530 177.300 0.109 0.000 1.148 86 P CA 1.510 64.645 63.100 0.058 0.000 0.822 86 P CB 0.208 31.909 31.700 0.002 0.000 0.784 87 N N 0.567 119.327 118.700 0.099 0.000 2.396 87 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 87 N C 1.697 177.291 175.510 0.141 0.000 1.028 87 N CA 0.913 54.023 53.050 0.102 0.000 0.893 87 N CB -1.157 37.376 38.487 0.076 0.000 0.967 87 N HN 0.268 nan 8.380 nan 0.000 0.440 88 L N -0.304 121.044 121.223 0.207 0.000 2.416 88 L HA 0.224 4.564 4.340 -0.000 0.000 0.216 88 L C 0.610 177.650 176.870 0.283 0.000 1.098 88 L CA -0.404 54.565 54.840 0.215 0.000 0.840 88 L CB -0.174 42.018 42.059 0.221 0.000 0.981 88 L HN 0.054 nan 8.230 nan 0.000 0.462 89 L N 1.642 123.075 121.223 0.350 0.000 2.513 89 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 89 L C 0.662 177.687 176.870 0.259 0.000 1.187 89 L CA 0.367 55.392 54.840 0.309 0.000 0.895 89 L CB 0.570 42.805 42.059 0.293 0.000 1.147 89 L HN -0.051 nan 8.230 nan 0.000 0.483 90 G N 5.164 114.134 108.800 0.283 0.000 2.428 90 G HA2 0.401 4.360 3.960 -0.000 0.000 0.320 90 G HA3 0.401 4.360 3.960 -0.000 0.000 0.320 90 G C -0.591 174.293 174.900 -0.027 0.000 1.098 90 G CA -0.397 44.772 45.100 0.115 0.000 0.984 90 G HN 0.838 nan 8.290 nan 0.000 0.444 91 C N 2.925 122.208 119.300 -0.028 0.000 2.398 91 C HA 0.682 5.142 4.460 -0.000 0.000 0.364 91 C C 0.517 175.464 174.990 -0.071 0.000 1.219 91 C CA -0.376 58.620 59.018 -0.037 0.000 2.312 91 C CB 0.815 28.551 27.740 -0.006 0.000 2.428 91 C HN 0.528 nan 8.230 nan 0.000 0.564 92 V N 4.188 124.070 119.914 -0.054 0.000 2.465 92 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 92 V C 0.178 176.275 176.094 0.005 0.000 1.045 92 V CA -0.196 62.078 62.300 -0.043 0.000 0.938 92 V CB 0.691 32.491 31.823 -0.037 0.000 0.986 92 V HN 1.048 nan 8.190 nan 0.000 0.467 93 C N 3.581 122.883 119.300 0.003 0.000 2.634 93 C HA 0.981 5.441 4.460 -0.000 0.000 0.313 93 C C 0.678 175.679 174.990 0.019 0.000 1.198 93 C CA -0.364 58.658 59.018 0.008 0.000 1.605 93 C CB 1.226 28.935 27.740 -0.051 0.000 2.196 93 C HN 1.124 nan 8.230 nan 0.000 0.486 94 G N 1.037 109.802 108.800 -0.058 0.000 2.708 94 G HA2 0.639 4.599 3.960 -0.000 0.000 0.289 94 G HA3 0.639 4.599 3.960 -0.000 0.000 0.289 94 G C -1.710 172.950 174.900 -0.399 0.000 1.416 94 G CA -0.636 44.416 45.100 -0.080 0.000 0.829 94 G HN 0.672 nan 8.290 nan 0.000 0.480 95 L N 2.128 123.262 121.223 -0.148 0.000 2.328 95 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 95 L C 0.292 177.132 176.870 -0.049 0.000 1.111 95 L CA -0.780 53.995 54.840 -0.108 0.000 0.909 95 L CB 0.429 42.501 42.059 0.022 0.000 1.277 95 L HN 0.579 nan 8.230 nan 0.000 0.433 96 H N 1.479 120.564 119.070 0.024 0.000 2.520 96 H HA 0.233 4.789 4.556 -0.000 0.000 0.284 96 H C 1.114 176.449 175.328 0.011 0.000 1.037 96 H CA -0.054 56.001 56.048 0.012 0.000 1.168 96 H CB 0.060 29.825 29.762 0.005 0.000 1.497 96 H HN 0.617 nan 8.280 nan 0.000 0.547 97 G N 1.132 109.971 108.800 0.066 0.000 2.525 97 G HA2 0.182 4.142 3.960 -0.000 0.000 0.276 97 G HA3 0.182 4.142 3.960 -0.000 0.000 0.276 97 G C 0.432 175.357 174.900 0.041 0.000 1.388 97 G CA 0.019 45.147 45.100 0.047 0.000 1.050 97 G HN 0.348 nan 8.290 nan 0.000 0.520 98 T N -2.885 111.687 114.554 0.029 0.000 2.788 98 T HA 0.210 4.560 4.350 -0.000 0.000 0.287 98 T C 1.186 175.897 174.700 0.019 0.000 1.007 98 T CA 0.359 62.473 62.100 0.022 0.000 1.005 98 T CB 1.619 70.498 68.868 0.018 0.000 1.012 98 T HN 0.624 nan 8.240 nan 0.000 0.530 99 E N 0.134 120.342 120.200 0.014 0.000 2.110 99 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 99 E C 2.336 178.942 176.600 0.010 0.000 0.988 99 E CA 0.856 57.262 56.400 0.009 0.000 0.804 99 E CB -0.030 29.673 29.700 0.005 0.000 0.745 99 E HN 0.666 nan 8.360 nan 0.000 0.458 100 R N 0.358 120.865 120.500 0.012 0.000 2.080 100 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 100 R C 2.234 178.544 176.300 0.018 0.000 1.137 100 R CA 2.054 58.162 56.100 0.013 0.000 0.943 100 R CB -0.024 30.283 30.300 0.012 0.000 0.846 100 R HN 0.230 nan 8.270 nan 0.000 0.431 101 E N -0.019 120.192 120.200 0.020 0.000 2.077 101 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 101 E C 2.021 178.640 176.600 0.031 0.000 0.989 101 E CA 1.471 57.886 56.400 0.025 0.000 0.800 101 E CB -0.112 29.602 29.700 0.023 0.000 0.746 101 E HN 0.407 nan 8.360 nan 0.000 0.452 102 I N 1.573 122.158 120.570 0.025 0.000 2.252 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 102 I C 1.927 178.054 176.117 0.016 0.000 1.102 102 I CA 0.725 62.038 61.300 0.021 0.000 1.385 102 I CB -0.353 37.651 38.000 0.008 0.000 1.064 102 I HN 0.074 nan 8.210 nan 0.000 0.414 103 N N 1.377 120.084 118.700 0.013 0.000 2.166 103 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 103 N C 1.925 177.453 175.510 0.030 0.000 1.019 103 N CA 1.626 54.684 53.050 0.013 0.000 0.856 103 N CB -0.437 38.055 38.487 0.009 0.000 0.993 103 N HN 0.365 nan 8.380 nan 0.000 0.426 104 A N 1.149 123.990 122.820 0.036 0.000 1.877 104 A HA 0.011 4.330 4.320 -0.000 0.000 0.216 104 A C 2.404 180.033 177.584 0.076 0.000 1.186 104 A CA 1.997 54.063 52.037 0.047 0.000 0.620 104 A CB -0.952 18.072 19.000 0.040 0.000 0.822 104 A HN 0.308 nan 8.150 nan 0.000 0.443 105 A N -0.472 122.402 122.820 0.089 0.000 1.892 105 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 105 A C 2.237 179.933 177.584 0.186 0.000 1.188 105 A CA 2.082 54.211 52.037 0.153 0.000 0.631 105 A CB -1.070 18.031 19.000 0.169 0.000 0.822 105 A HN 0.477 nan 8.150 nan 0.000 0.447 106 V N -0.154 119.814 119.914 0.092 0.000 2.343 106 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 106 V C 2.728 178.923 176.094 0.169 0.000 1.051 106 V CA 2.256 64.601 62.300 0.075 0.000 1.036 106 V CB -0.871 30.942 31.823 -0.017 0.000 0.654 106 V HN 0.555 nan 8.190 nan 0.000 0.451 107 S N -0.321 115.444 115.700 0.109 0.000 2.382 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 107 S C 2.080 176.737 174.600 0.094 0.000 1.027 107 S CA 1.271 59.520 58.200 0.083 0.000 0.991 107 S CB -0.301 62.930 63.200 0.051 0.000 0.823 107 S HN 0.551 nan 8.310 nan 0.000 0.469 108 R N 0.097 120.675 120.500 0.131 0.000 2.096 108 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 108 R C 2.107 178.515 176.300 0.180 0.000 1.127 108 R CA 1.434 57.614 56.100 0.134 0.000 0.968 108 R CB -0.495 29.891 30.300 0.145 0.000 0.861 108 R HN 0.496 nan 8.270 nan 0.000 0.440 109 F N 2.406 122.423 119.950 0.112 0.000 2.146 109 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 109 F C 1.639 177.474 175.800 0.060 0.000 1.096 109 F CA 1.450 59.528 58.000 0.130 0.000 1.275 109 F CB -0.142 38.938 39.000 0.135 0.000 1.008 109 F HN -0.114 nan 8.300 nan 0.000 0.480 110 D N 0.772 121.095 120.400 -0.130 0.000 2.144 110 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 110 D C 1.919 178.118 176.300 -0.168 0.000 0.984 110 D CA 1.486 55.355 54.000 -0.218 0.000 0.834 110 D CB -0.446 40.323 40.800 -0.052 0.000 0.955 110 D HN 0.375 nan 8.370 nan 0.000 0.465 111 A N -0.356 122.418 122.820 -0.077 0.000 2.359 111 A HA 0.445 4.765 4.320 -0.000 0.000 0.240 111 A C 1.596 179.151 177.584 -0.048 0.000 1.306 111 A CA 0.792 52.800 52.037 -0.049 0.000 0.898 111 A CB -0.410 18.584 19.000 -0.010 0.000 0.956 111 A HN 0.222 nan 8.150 nan 0.000 0.497 112 G N -1.769 106.976 108.800 -0.091 0.000 2.162 112 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 112 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 112 G C 0.798 175.701 174.900 0.005 0.000 0.976 112 G CA 0.573 45.636 45.100 -0.061 0.000 0.655 112 G HN 1.322 nan 8.290 nan 0.000 0.533 113 G N -0.774 108.052 108.800 0.044 0.000 2.574 113 G HA2 0.502 4.462 3.960 -0.000 0.000 0.248 113 G HA3 0.502 4.462 3.960 -0.000 0.000 0.248 113 G C -0.689 174.299 174.900 0.146 0.000 1.422 113 G CA 0.390 45.537 45.100 0.078 0.000 1.051 113 G HN 0.374 nan 8.290 nan 0.000 0.560 114 D N -0.582 119.888 120.400 0.116 0.000 2.440 114 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 114 D C 1.301 177.661 176.300 0.101 0.000 1.084 114 D CA -0.980 53.069 54.000 0.082 0.000 0.843 114 D CB 0.397 41.181 40.800 -0.027 0.000 1.097 114 D HN 0.495 nan 8.370 nan 0.000 0.531 115 W N 3.102 124.451 121.300 0.081 0.000 2.467 115 W HA -0.114 4.546 4.660 -0.000 0.000 0.275 115 W C 1.100 177.606 176.519 -0.021 0.000 1.239 115 W CA 1.316 58.678 57.345 0.028 0.000 1.266 115 W CB -1.483 27.972 29.460 -0.008 0.000 1.112 115 W HN 0.434 nan 8.180 nan 0.000 0.576 116 T N 0.130 114.230 114.554 -0.758 0.000 2.977 116 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 116 T C 1.732 176.235 174.700 -0.329 0.000 1.105 116 T CA 2.256 63.877 62.100 -0.799 0.000 1.116 116 T CB -1.104 67.205 68.868 -0.932 0.000 0.878 116 T HN 0.278 nan 8.240 nan 0.000 0.509 117 T N -0.744 113.702 114.554 -0.179 0.000 2.962 117 T HA 0.011 4.361 4.350 -0.000 0.000 0.270 117 T C 2.010 176.670 174.700 -0.066 0.000 1.088 117 T CA 1.113 63.153 62.100 -0.100 0.000 1.127 117 T CB -0.622 68.214 68.868 -0.054 0.000 0.883 117 T HN 0.381 nan 8.240 nan 0.000 0.493 118 S N 0.499 116.176 115.700 -0.038 0.000 2.593 118 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 118 S C 0.612 175.178 174.600 -0.057 0.000 0.966 118 S CA -0.319 57.873 58.200 -0.013 0.000 0.914 118 S CB -0.377 62.853 63.200 0.050 0.000 0.776 118 S HN 0.470 nan 8.310 nan 0.000 0.523 119 L N 2.620 123.780 121.223 -0.105 0.000 2.426 119 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 119 L C 0.357 177.128 176.870 -0.166 0.000 1.169 119 L CA -0.240 54.507 54.840 -0.154 0.000 0.836 119 L CB 0.816 42.765 42.059 -0.184 0.000 1.112 119 L HN 0.203 nan 8.230 nan 0.000 0.465 120 S N 2.704 118.255 115.700 -0.248 0.000 2.569 120 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 120 S C -2.873 171.701 174.600 -0.042 0.000 1.111 120 S CA -1.621 56.497 58.200 -0.137 0.000 0.887 120 S CB 2.070 65.223 63.200 -0.078 0.000 1.095 120 S HN 0.301 nan 8.310 nan 0.000 0.476 121 P HA 0.317 nan 4.420 nan 0.000 0.269 121 P C -0.243 177.212 177.300 0.258 0.000 1.209 121 P CA 0.005 63.168 63.100 0.106 0.000 0.776 121 P CB 0.428 32.160 31.700 0.052 0.000 0.876 122 A N 2.436 125.365 122.820 0.182 0.000 2.274 122 A HA 0.304 4.624 4.320 -0.000 0.000 0.297 122 A C 0.995 178.579 177.584 0.002 0.000 1.191 122 A CA -0.287 51.799 52.037 0.081 0.000 0.889 122 A CB -0.019 19.015 19.000 0.058 0.000 1.294 122 A HN 0.611 nan 8.150 nan 0.000 0.506 123 D N -0.840 119.532 120.400 -0.048 0.000 2.325 123 D HA 0.174 4.814 4.640 -0.000 0.000 0.225 123 D C -0.130 176.147 176.300 -0.037 0.000 1.096 123 D CA 0.250 54.226 54.000 -0.039 0.000 0.844 123 D CB -0.312 40.456 40.800 -0.053 0.000 0.925 123 D HN 0.286 nan 8.370 nan 0.000 0.513 124 L N 0.365 121.567 121.223 -0.036 0.000 2.341 124 L HA 0.562 4.901 4.340 -0.000 0.000 0.267 124 L C -0.183 176.658 176.870 -0.048 0.000 1.009 124 L CA -1.371 53.440 54.840 -0.048 0.000 0.819 124 L CB 2.401 44.428 42.059 -0.053 0.000 1.323 124 L HN -0.125 nan 8.230 nan 0.000 0.425 125 V N -0.452 119.423 119.914 -0.066 0.000 3.001 125 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 125 V C -0.686 175.352 176.094 -0.093 0.000 1.099 125 V CA -1.070 61.186 62.300 -0.073 0.000 0.989 125 V CB 2.021 33.804 31.823 -0.068 0.000 1.040 125 V HN 0.460 nan 8.190 nan 0.000 0.434 126 L N 2.332 123.494 121.223 -0.103 0.000 2.319 126 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 126 L C 0.907 177.740 176.870 -0.063 0.000 1.099 126 L CA 0.643 55.424 54.840 -0.097 0.000 0.828 126 L CB 1.097 43.056 42.059 -0.167 0.000 1.150 126 L HN 0.825 nan 8.230 nan 0.000 0.442 127 S N 5.985 121.636 115.700 -0.082 0.000 2.544 127 S HA 0.072 4.542 4.470 -0.000 0.000 0.290 127 S C -1.538 172.999 174.600 -0.105 0.000 1.276 127 S CA -0.559 57.580 58.200 -0.101 0.000 1.075 127 S CB 0.400 63.546 63.200 -0.091 0.000 0.849 127 S HN 0.519 nan 8.310 nan 0.000 0.494 128 P HA 0.282 nan 4.420 nan 0.000 0.252 128 P C -0.250 177.034 177.300 -0.027 0.000 1.218 128 P CA 0.269 63.264 63.100 -0.176 0.000 0.807 128 P CB 0.329 31.665 31.700 -0.606 0.000 1.072 129 A N -0.783 122.069 122.820 0.053 0.000 2.547 129 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 129 A C 0.974 178.532 177.584 -0.044 0.000 1.056 129 A CA -0.004 52.036 52.037 0.006 0.000 0.688 129 A CB 0.890 19.842 19.000 -0.080 0.000 1.282 129 A HN -0.078 nan 8.150 nan 0.000 0.400 130 A N 0.338 123.117 122.820 -0.068 0.000 1.972 130 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 130 A C 2.183 179.759 177.584 -0.014 0.000 1.169 130 A CA 2.454 54.489 52.037 -0.003 0.000 0.635 130 A CB -1.374 17.632 19.000 0.009 0.000 0.810 130 A HN 2.082 nan 8.150 nan 0.000 0.446 131 C N -2.330 116.860 119.300 -0.184 0.000 2.450 131 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 131 C C 2.320 177.004 174.990 -0.510 0.000 1.335 131 C CA 0.698 59.528 59.018 -0.314 0.000 1.749 131 C CB -1.981 25.579 27.740 -0.300 0.000 1.963 131 C HN 0.610 nan 8.230 nan 0.000 0.501 132 Y N 2.909 123.044 120.300 -0.274 0.000 2.062 132 Y HA -0.190 4.360 4.550 -0.000 0.000 0.273 132 Y C 0.035 175.640 175.900 -0.492 0.000 1.206 132 Y CA 2.517 60.451 58.100 -0.277 0.000 1.125 132 Y CB -1.933 36.438 38.460 -0.149 0.000 0.951 132 Y HN 0.310 nan 8.280 nan 0.000 0.501 133 P HA -0.103 nan 4.420 nan 0.000 0.230 133 P C 1.640 178.460 177.300 -0.800 0.000 1.158 133 P CA 0.862 63.484 63.100 -0.795 0.000 0.769 133 P CB 0.039 30.990 31.700 -1.248 0.000 0.807 134 V N -1.273 118.145 119.914 -0.827 0.000 2.515 134 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 134 V C 1.803 177.355 176.094 -0.904 0.000 1.058 134 V CA 1.761 63.564 62.300 -0.829 0.000 1.064 134 V CB -1.009 30.299 31.823 -0.858 0.000 0.675 134 V HN 0.022 nan 8.190 nan 0.000 0.461 135 Y N 0.834 120.779 120.300 -0.592 0.000 2.145 135 Y HA -0.058 4.491 4.550 -0.000 0.000 0.286 135 Y C 0.175 175.683 175.900 -0.654 0.000 1.145 135 Y CA 1.565 59.338 58.100 -0.545 0.000 1.148 135 Y CB -2.399 35.779 38.460 -0.471 0.000 0.981 135 Y HN 0.390 nan 8.280 nan 0.000 0.507 136 P HA -0.112 nan 4.420 nan 0.000 0.221 136 P C 1.389 178.470 177.300 -0.366 0.000 1.150 136 P CA 1.496 64.121 63.100 -0.793 0.000 0.800 136 P CB -0.081 30.942 31.700 -1.128 0.000 0.787 137 I N -0.512 119.837 120.570 -0.369 0.000 2.179 137 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 137 I C 2.335 178.376 176.117 -0.127 0.000 1.088 137 I CA 1.538 62.700 61.300 -0.230 0.000 1.357 137 I CB -0.893 36.956 38.000 -0.252 0.000 1.051 137 I HN -0.071 nan 8.210 nan 0.000 0.409 138 A N 0.871 123.596 122.820 -0.158 0.000 1.877 138 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 138 A C 2.562 180.189 177.584 0.070 0.000 1.186 138 A CA 1.808 53.865 52.037 0.034 0.000 0.620 138 A CB -0.872 18.169 19.000 0.067 0.000 0.822 138 A HN 0.427 nan 8.150 nan 0.000 0.443 139 A N 0.406 123.256 122.820 0.048 0.000 1.940 139 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 139 A C 2.447 180.080 177.584 0.082 0.000 1.176 139 A CA 2.373 54.473 52.037 0.106 0.000 0.631 139 A CB -1.009 18.096 19.000 0.175 0.000 0.814 139 A HN 1.114 nan 8.150 nan 0.000 0.446 140 S N -0.569 115.156 115.700 0.040 0.000 2.507 140 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 140 S C 1.638 176.265 174.600 0.046 0.000 0.988 140 S CA 0.989 59.211 58.200 0.037 0.000 0.944 140 S CB -0.355 62.848 63.200 0.005 0.000 0.762 140 S HN 0.627 nan 8.310 nan 0.000 0.526 141 R N 0.952 121.487 120.500 0.059 0.000 2.317 141 R HA 0.370 4.710 4.340 -0.000 0.000 0.208 141 R C 1.428 177.767 176.300 0.064 0.000 0.914 141 R CA 0.352 56.491 56.100 0.065 0.000 1.060 141 R CB -0.087 30.264 30.300 0.085 0.000 1.015 141 R HN 0.561 nan 8.270 nan 0.000 0.498 142 G N 1.489 110.330 108.800 0.068 0.000 2.508 142 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 142 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 142 G C -2.479 172.466 174.900 0.075 0.000 1.287 142 G CA -1.047 44.093 45.100 0.065 0.000 0.916 142 G HN 0.084 nan 8.290 nan 0.000 0.574 143 P HA 0.511 nan 4.420 nan 0.000 0.271 143 P C 0.283 177.627 177.300 0.075 0.000 1.218 143 P CA -0.409 62.734 63.100 0.072 0.000 0.780 143 P CB 0.369 32.105 31.700 0.060 0.000 0.901 144 L N 3.891 125.165 121.223 0.085 0.000 2.417 144 L HA 0.307 4.646 4.340 -0.000 0.000 0.268 144 L C -1.599 175.310 176.870 0.065 0.000 1.158 144 L CA -1.802 53.089 54.840 0.084 0.000 0.819 144 L CB -0.115 42.006 42.059 0.103 0.000 1.112 144 L HN 0.316 nan 8.230 nan 0.000 0.458 145 P HA 0.133 nan 4.420 nan 0.000 0.275 145 P C -1.226 176.101 177.300 0.045 0.000 1.266 145 P CA -0.673 62.451 63.100 0.040 0.000 0.793 145 P CB 0.489 32.206 31.700 0.027 0.000 1.074 146 K N -0.071 120.353 120.400 0.039 0.000 2.412 146 K HA 0.411 4.731 4.320 -0.000 0.000 0.281 146 K C 1.334 177.958 176.600 0.040 0.000 1.027 146 K CA 1.006 57.318 56.287 0.041 0.000 0.989 146 K CB -0.689 31.832 32.500 0.034 0.000 0.935 146 K HN 0.817 nan 8.250 nan 0.000 0.475 147 G N 1.052 109.881 108.800 0.049 0.000 2.234 147 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.235 147 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.235 147 G C 0.663 175.598 174.900 0.058 0.000 0.997 147 G CA -0.049 45.082 45.100 0.051 0.000 0.623 147 G HN 1.247 nan 8.290 nan 0.000 0.514 148 G N -0.764 108.071 108.800 0.057 0.000 2.642 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.231 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.231 148 G C -0.285 174.632 174.900 0.028 0.000 1.338 148 G CA -0.047 45.092 45.100 0.065 0.000 0.883 148 G HN 1.326 nan 8.290 nan 0.000 0.570 149 L N -0.331 120.907 121.223 0.025 0.000 2.362 149 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 149 L C 0.325 177.117 176.870 -0.129 0.000 1.002 149 L CA -0.884 53.903 54.840 -0.089 0.000 0.818 149 L CB 2.329 44.352 42.059 -0.061 0.000 1.298 149 L HN 0.620 nan 8.230 nan 0.000 0.420 150 R N 1.668 121.997 120.500 -0.285 0.000 2.494 150 R HA 0.696 5.036 4.340 -0.000 0.000 0.305 150 R C -1.545 174.530 176.300 -0.374 0.000 0.959 150 R CA -0.200 55.798 56.100 -0.170 0.000 0.864 150 R CB 1.702 31.998 30.300 -0.006 0.000 1.159 150 R HN 0.260 nan 8.270 nan 0.000 0.446 151 F N 0.306 120.295 119.950 0.065 0.000 2.577 151 F HA 0.309 4.836 4.527 -0.000 0.000 0.318 151 F C -0.237 175.651 175.800 0.147 0.000 1.065 151 F CA -0.904 57.127 58.000 0.053 0.000 0.929 151 F CB 2.041 41.018 39.000 -0.038 0.000 1.237 151 F HN 0.320 nan 8.300 nan 0.000 0.468 152 D N 2.462 123.040 120.400 0.296 0.000 2.453 152 D HA 0.461 5.101 4.640 -0.000 0.000 0.238 152 D C -1.300 174.975 176.300 -0.041 0.000 1.088 152 D CA -0.312 53.798 54.000 0.183 0.000 0.854 152 D CB 1.319 42.287 40.800 0.281 0.000 1.076 152 D HN 0.390 nan 8.370 nan 0.000 0.533 153 V N 0.813 120.646 119.914 -0.135 0.000 2.919 153 V HA 1.052 5.172 4.120 -0.000 0.000 0.316 153 V C -0.602 175.359 176.094 -0.222 0.000 1.077 153 V CA -0.847 61.290 62.300 -0.270 0.000 0.977 153 V CB 1.309 33.002 31.823 -0.216 0.000 1.039 153 V HN 0.742 nan 8.190 nan 0.000 0.441 154 A N 1.990 124.663 122.820 -0.245 0.000 2.547 154 A HA 1.069 5.389 4.320 -0.000 0.000 0.297 154 A C -0.449 177.099 177.584 -0.060 0.000 1.056 154 A CA -0.159 51.803 52.037 -0.126 0.000 0.688 154 A CB 1.608 20.534 19.000 -0.125 0.000 1.282 154 A HN 2.663 nan 8.150 nan 0.000 0.400 155 A N 1.188 123.999 122.820 -0.014 0.000 2.612 155 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 155 A C -1.749 175.804 177.584 -0.053 0.000 1.075 155 A CA -0.594 51.448 52.037 0.008 0.000 0.680 155 A CB 1.045 20.086 19.000 0.069 0.000 1.279 155 A HN 0.699 nan 8.150 nan 0.000 0.411 156 D N 1.139 121.504 120.400 -0.058 0.000 2.336 156 D HA 0.476 5.115 4.640 -0.000 0.000 0.249 156 D C -0.215 175.979 176.300 -0.178 0.000 1.213 156 D CA 0.504 54.444 54.000 -0.100 0.000 0.870 156 D CB 0.413 41.189 40.800 -0.040 0.000 1.076 156 D HN 0.598 nan 8.370 nan 0.000 0.483 157 C N 2.585 121.644 119.300 -0.403 0.000 2.335 157 C HA 0.613 5.072 4.460 -0.000 0.000 0.363 157 C C -0.143 174.569 174.990 -0.463 0.000 1.198 157 C CA -0.828 57.884 59.018 -0.511 0.000 2.279 157 C CB 0.139 27.428 27.740 -0.751 0.000 2.334 157 C HN 0.560 nan 8.230 nan 0.000 0.559 158 F N 1.184 120.920 119.950 -0.356 0.000 2.547 158 F HA 0.632 5.158 4.527 -0.000 0.000 0.316 158 F C -0.157 175.638 175.800 -0.009 0.000 1.121 158 F CA -0.506 57.405 58.000 -0.147 0.000 0.911 158 F CB 0.792 39.732 39.000 -0.099 0.000 1.179 158 F HN 0.534 nan 8.300 nan 0.000 0.443 159 R N 3.784 123.943 120.500 -0.569 0.000 2.510 159 R HA 0.276 4.616 4.340 -0.000 0.000 0.294 159 R C -0.826 175.126 176.300 -0.580 0.000 1.056 159 R CA -1.142 54.785 56.100 -0.288 0.000 0.918 159 R CB 1.831 32.149 30.300 0.030 0.000 1.187 159 R HN 0.526 nan 8.270 nan 0.000 0.437 160 R N 2.653 122.961 120.500 -0.321 0.000 4.045 160 R HA -0.031 4.309 4.340 -0.000 0.000 0.174 160 R C -0.520 175.723 176.300 -0.095 0.000 1.805 160 R CA 0.313 56.314 56.100 -0.165 0.000 1.368 160 R CB -0.129 30.251 30.300 0.133 0.000 1.362 160 R HN 0.551 nan 8.270 nan 0.000 0.777 161 E N 1.477 121.585 120.200 -0.155 0.000 3.167 161 E HA 0.280 4.630 4.350 -0.000 0.000 0.212 161 E C -2.423 174.120 176.600 -0.094 0.000 1.143 161 E CA -2.262 54.083 56.400 -0.091 0.000 1.002 161 E CB 0.687 30.338 29.700 -0.083 0.000 1.315 161 E HN 0.185 nan 8.360 nan 0.000 0.422 162 P HA -0.006 nan 4.420 nan 0.000 0.265 162 P C -0.391 176.871 177.300 -0.063 0.000 1.193 162 P CA 0.240 63.298 63.100 -0.070 0.000 0.765 162 P CB 1.393 33.068 31.700 -0.043 0.000 0.823 163 S N 1.610 117.264 115.700 -0.076 0.000 2.565 163 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 163 S C 0.291 174.830 174.600 -0.101 0.000 1.153 163 S CA -0.704 57.440 58.200 -0.093 0.000 0.835 163 S CB 1.434 64.604 63.200 -0.050 0.000 1.122 163 S HN 0.241 nan 8.310 nan 0.000 0.462 164 K N 0.457 120.725 120.400 -0.220 0.000 2.367 164 K HA 0.242 4.562 4.320 -0.000 0.000 0.194 164 K C -0.294 176.222 176.600 -0.141 0.000 1.027 164 K CA 0.196 56.386 56.287 -0.161 0.000 1.075 164 K CB 0.007 32.387 32.500 -0.199 0.000 0.845 164 K HN 0.627 nan 8.250 nan 0.000 0.529 165 H N 0.138 119.229 119.070 0.035 0.000 2.683 165 H HA 0.075 4.630 4.556 -0.000 0.000 0.339 165 H C 0.861 176.214 175.328 0.041 0.000 1.081 165 H CA -0.296 55.766 56.048 0.023 0.000 1.432 165 H CB 0.978 30.741 29.762 0.002 0.000 1.462 165 H HN -0.056 nan 8.280 nan 0.000 0.557 166 L N 1.807 123.135 121.223 0.175 0.000 2.551 166 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 166 L C 1.013 177.972 176.870 0.148 0.000 1.153 166 L CA 0.696 55.624 54.840 0.148 0.000 0.851 166 L CB -0.233 41.926 42.059 0.168 0.000 0.959 166 L HN 0.770 nan 8.230 nan 0.000 0.451 167 D N -0.190 120.274 120.400 0.106 0.000 2.395 167 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 167 D C 0.840 177.130 176.300 -0.017 0.000 1.110 167 D CA -0.186 53.842 54.000 0.047 0.000 0.835 167 D CB 0.234 41.036 40.800 0.004 0.000 0.965 167 D HN 0.172 nan 8.370 nan 0.000 0.505 168 R N 0.858 121.361 120.500 0.004 0.000 2.545 168 R HA 0.435 4.775 4.340 -0.000 0.000 0.289 168 R C -1.270 174.984 176.300 -0.076 0.000 1.327 168 R CA -0.493 55.565 56.100 -0.070 0.000 1.040 168 R CB 0.393 30.683 30.300 -0.017 0.000 1.176 168 R HN -0.056 nan 8.270 nan 0.000 0.518 169 L N 2.619 123.761 121.223 -0.135 0.000 2.331 169 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 169 L C 1.032 177.860 176.870 -0.070 0.000 1.015 169 L CA -0.864 53.924 54.840 -0.086 0.000 0.807 169 L CB 1.963 44.027 42.059 0.008 0.000 1.293 169 L HN 0.636 nan 8.230 nan 0.000 0.451 170 Q N -0.561 119.176 119.800 -0.105 0.000 2.324 170 Q HA 0.095 4.435 4.340 -0.000 0.000 0.207 170 Q C 0.267 176.175 176.000 -0.153 0.000 0.928 170 Q CA 0.340 55.981 55.803 -0.269 0.000 0.890 170 Q CB 0.852 29.383 28.738 -0.346 0.000 1.001 170 Q HN 0.550 nan 8.270 nan 0.000 0.517 171 S N 0.606 116.338 115.700 0.054 0.000 2.530 171 S HA 0.556 5.026 4.470 -0.000 0.000 0.322 171 S C -1.201 173.500 174.600 0.169 0.000 1.085 171 S CA -0.786 57.477 58.200 0.106 0.000 1.096 171 S CB 0.148 63.423 63.200 0.126 0.000 0.988 171 S HN 0.230 nan 8.310 nan 0.000 0.466 172 F N 2.035 121.999 119.950 0.024 0.000 2.641 172 F HA 0.662 5.189 4.527 -0.000 0.000 0.308 172 F C -0.837 175.000 175.800 0.061 0.000 1.105 172 F CA -1.362 56.669 58.000 0.051 0.000 0.964 172 F CB 1.053 40.069 39.000 0.028 0.000 1.294 172 F HN 0.457 nan 8.300 nan 0.000 0.442 173 R N 3.186 123.783 120.500 0.162 0.000 2.357 173 R HA 0.648 4.988 4.340 -0.000 0.000 0.296 173 R C -1.197 175.185 176.300 0.136 0.000 1.052 173 R CA -0.470 55.673 56.100 0.071 0.000 0.988 173 R CB 1.035 31.386 30.300 0.086 0.000 1.025 173 R HN 0.999 nan 8.270 nan 0.000 0.469 174 M N 3.995 123.622 119.600 0.044 0.000 2.259 174 M HA 0.383 4.863 4.480 -0.000 0.000 0.304 174 M C -1.207 175.108 176.300 0.026 0.000 1.019 174 M CA -1.029 54.318 55.300 0.078 0.000 0.922 174 M CB 1.522 34.154 32.600 0.053 0.000 1.600 174 M HN 0.555 nan 8.290 nan 0.000 0.433 175 R N 3.552 124.084 120.500 0.052 0.000 2.460 175 R HA 0.566 4.906 4.340 -0.000 0.000 0.303 175 R C -1.555 174.761 176.300 0.026 0.000 0.968 175 R CA -0.065 56.031 56.100 -0.008 0.000 0.889 175 R CB 1.304 31.574 30.300 -0.050 0.000 1.123 175 R HN 0.709 nan 8.270 nan 0.000 0.455 176 E N 3.359 123.486 120.200 -0.122 0.000 2.356 176 E HA 0.244 4.594 4.350 -0.000 0.000 0.275 176 E C -1.351 175.109 176.600 -0.234 0.000 0.904 176 E CA -0.902 55.416 56.400 -0.138 0.000 0.757 176 E CB 1.801 31.450 29.700 -0.085 0.000 1.232 176 E HN 0.391 nan 8.360 nan 0.000 0.442 177 Y N 0.395 120.723 120.300 0.046 0.000 2.331 177 Y HA 0.387 4.936 4.550 -0.000 0.000 0.338 177 Y C -0.178 175.879 175.900 0.262 0.000 0.992 177 Y CA -0.813 57.361 58.100 0.123 0.000 1.121 177 Y CB 1.627 40.056 38.460 -0.052 0.000 1.184 177 Y HN 0.208 nan 8.280 nan 0.000 0.469 178 V N 3.314 123.420 119.914 0.320 0.000 2.448 178 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 178 V C -0.554 175.453 176.094 -0.145 0.000 1.025 178 V CA -1.006 61.362 62.300 0.114 0.000 0.859 178 V CB 1.745 33.625 31.823 0.095 0.000 0.988 178 V HN 0.923 nan 8.190 nan 0.000 0.431 179 C N 7.178 126.181 119.300 -0.495 0.000 2.351 179 C HA 0.754 5.214 4.460 -0.000 0.000 0.326 179 C C -0.327 174.666 174.990 0.004 0.000 1.272 179 C CA -0.422 58.304 59.018 -0.486 0.000 1.650 179 C CB -0.552 26.583 27.740 -1.009 0.000 2.257 179 C HN 0.820 nan 8.230 nan 0.000 0.505 180 I N 6.541 127.179 120.570 0.112 0.000 2.439 180 I HA 0.689 4.859 4.170 -0.000 0.000 0.285 180 I C 0.574 176.800 176.117 0.181 0.000 1.021 180 I CA 0.232 61.667 61.300 0.225 0.000 1.091 180 I CB 1.341 39.524 38.000 0.304 0.000 1.242 180 I HN 0.959 nan 8.210 nan 0.000 0.439 181 G N 3.622 112.548 108.800 0.209 0.000 2.435 181 G HA2 0.270 4.230 3.960 -0.000 0.000 0.228 181 G HA3 0.270 4.230 3.960 -0.000 0.000 0.228 181 G C -0.574 174.458 174.900 0.220 0.000 1.198 181 G CA -0.119 45.090 45.100 0.182 0.000 0.948 181 G HN 0.510 nan 8.290 nan 0.000 0.487 182 T N -0.500 114.154 114.554 0.167 0.000 2.813 182 T HA 0.473 4.822 4.350 -0.000 0.000 0.297 182 T C -1.470 173.292 174.700 0.105 0.000 1.036 182 T CA -0.493 61.689 62.100 0.138 0.000 1.044 182 T CB 1.638 70.556 68.868 0.083 0.000 0.993 182 T HN 0.144 nan 8.240 nan 0.000 0.535 183 P HA -0.041 nan 4.420 nan 0.000 0.219 183 P C 0.867 178.157 177.300 -0.017 0.000 1.146 183 P CA 0.839 63.856 63.100 -0.138 0.000 0.808 183 P CB 0.032 31.523 31.700 -0.349 0.000 0.779 184 D N -0.762 119.642 120.400 0.007 0.000 2.103 184 D HA -0.128 4.511 4.640 -0.000 0.000 0.199 184 D C 1.573 177.915 176.300 0.069 0.000 0.978 184 D CA 1.079 55.094 54.000 0.025 0.000 0.829 184 D CB -0.745 40.069 40.800 0.023 0.000 0.981 184 D HN 0.116 nan 8.370 nan 0.000 0.464 185 D N 0.275 120.734 120.400 0.098 0.000 2.104 185 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 185 D C 2.310 178.732 176.300 0.203 0.000 0.994 185 D CA 0.652 54.734 54.000 0.136 0.000 0.830 185 D CB -0.401 40.474 40.800 0.126 0.000 0.959 185 D HN 0.081 nan 8.370 nan 0.000 0.452 186 V N 0.652 120.699 119.914 0.221 0.000 2.295 186 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 186 V C 2.620 178.895 176.094 0.302 0.000 1.049 186 V CA 1.835 64.332 62.300 0.329 0.000 1.024 186 V CB -0.654 31.417 31.823 0.414 0.000 0.648 186 V HN 0.181 nan 8.190 nan 0.000 0.447 187 S N -0.208 115.567 115.700 0.124 0.000 2.356 187 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 187 S C 1.781 176.397 174.600 0.027 0.000 1.032 187 S CA 1.949 60.151 58.200 0.003 0.000 1.005 187 S CB -0.480 62.691 63.200 -0.049 0.000 0.867 187 S HN 0.655 nan 8.310 nan 0.000 0.449 188 D N 0.458 120.906 120.400 0.081 0.000 2.104 188 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 188 D C 1.576 177.948 176.300 0.120 0.000 0.994 188 D CA 1.191 55.234 54.000 0.072 0.000 0.830 188 D CB -0.660 40.192 40.800 0.087 0.000 0.959 188 D HN 0.519 nan 8.370 nan 0.000 0.452 189 F N 1.692 121.699 119.950 0.094 0.000 2.095 189 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 189 F C 2.412 178.346 175.800 0.224 0.000 1.104 189 F CA 1.848 59.978 58.000 0.216 0.000 1.232 189 F CB -0.082 39.109 39.000 0.319 0.000 0.987 189 F HN -0.178 nan 8.300 nan 0.000 0.475 190 R N 0.178 120.755 120.500 0.129 0.000 2.115 190 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 190 R C 1.943 178.063 176.300 -0.301 0.000 1.111 190 R CA 1.634 57.520 56.100 -0.357 0.000 0.976 190 R CB -0.363 29.290 30.300 -1.078 0.000 0.870 190 R HN 0.260 nan 8.270 nan 0.000 0.445 191 E N 0.688 120.770 120.200 -0.196 0.000 2.072 191 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 191 E C 2.034 178.514 176.600 -0.200 0.000 0.982 191 E CA 0.901 57.188 56.400 -0.189 0.000 0.803 191 E CB -0.169 29.451 29.700 -0.133 0.000 0.755 191 E HN 0.336 nan 8.360 nan 0.000 0.453 192 R N -0.425 119.953 120.500 -0.203 0.000 2.091 192 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 192 R C 2.083 178.107 176.300 -0.461 0.000 1.136 192 R CA 1.703 57.608 56.100 -0.325 0.000 0.959 192 R CB -0.268 29.814 30.300 -0.363 0.000 0.856 192 R HN 0.210 nan 8.270 nan 0.000 0.437 193 W N -0.680 120.444 121.300 -0.292 0.000 2.518 193 W HA 0.011 4.671 4.660 -0.000 0.000 0.273 193 W C 2.058 178.456 176.519 -0.203 0.000 1.247 193 W CA 0.278 57.493 57.345 -0.218 0.000 1.288 193 W CB -0.050 29.255 29.460 -0.259 0.000 1.107 193 W HN 0.085 nan 8.180 nan 0.000 0.586 194 M N -0.443 119.048 119.600 -0.182 0.000 2.213 194 M HA -0.185 4.294 4.480 -0.000 0.000 0.263 194 M C 1.783 177.898 176.300 -0.308 0.000 1.062 194 M CA 1.420 56.414 55.300 -0.511 0.000 1.105 194 M CB -0.388 31.877 32.600 -0.558 0.000 1.385 194 M HN -0.184 nan 8.290 nan 0.000 0.417 195 V N -0.616 119.169 119.914 -0.216 0.000 2.255 195 V HA -0.217 3.902 4.120 -0.000 0.000 0.243 195 V C 2.311 178.321 176.094 -0.140 0.000 1.038 195 V CA 1.724 63.927 62.300 -0.163 0.000 1.008 195 V CB -0.625 31.096 31.823 -0.171 0.000 0.645 195 V HN 0.390 nan 8.190 nan 0.000 0.449 196 R N -0.166 120.206 120.500 -0.213 0.000 2.091 196 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 196 R C 2.368 178.670 176.300 0.003 0.000 1.136 196 R CA 1.569 57.532 56.100 -0.229 0.000 0.959 196 R CB -0.545 29.330 30.300 -0.709 0.000 0.856 196 R HN 0.549 nan 8.270 nan 0.000 0.437 197 A N 0.715 123.651 122.820 0.195 0.000 1.902 197 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 197 A C 1.996 179.563 177.584 -0.028 0.000 1.181 197 A CA 1.235 53.424 52.037 0.253 0.000 0.623 197 A CB -0.341 18.863 19.000 0.340 0.000 0.818 197 A HN 0.370 nan 8.150 nan 0.000 0.443 198 Q N -0.813 118.922 119.800 -0.108 0.000 2.079 198 Q HA -0.048 4.291 4.340 -0.000 0.000 0.200 198 Q C 2.431 178.413 176.000 -0.030 0.000 0.974 198 Q CA 1.192 56.886 55.803 -0.181 0.000 0.840 198 Q CB -0.347 28.431 28.738 0.068 0.000 0.898 198 Q HN 0.684 nan 8.270 nan 0.000 0.430 199 A N 0.853 123.666 122.820 -0.013 0.000 1.933 199 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 199 A C 2.007 179.582 177.584 -0.015 0.000 1.175 199 A CA 1.094 53.134 52.037 0.006 0.000 0.628 199 A CB -0.570 18.415 19.000 -0.025 0.000 0.814 199 A HN 0.287 nan 8.150 nan 0.000 0.444 200 I N -0.305 120.216 120.570 -0.082 0.000 2.142 200 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 200 I C 2.988 179.087 176.117 -0.030 0.000 1.078 200 I CA 1.155 62.401 61.300 -0.090 0.000 1.343 200 I CB -0.357 37.578 38.000 -0.109 0.000 1.046 200 I HN 0.341 nan 8.210 nan 0.000 0.405 201 A N 0.386 123.151 122.820 -0.092 0.000 1.978 201 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 201 A C 2.414 180.074 177.584 0.126 0.000 1.170 201 A CA 1.670 53.652 52.037 -0.092 0.000 0.636 201 A CB -0.629 18.066 19.000 -0.508 0.000 0.810 201 A HN 0.327 nan 8.150 nan 0.000 0.448 202 R N -0.475 120.151 120.500 0.210 0.000 2.062 202 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 202 R C 1.558 177.937 176.300 0.131 0.000 1.136 202 R CA 1.629 57.880 56.100 0.253 0.000 0.948 202 R CB -0.310 30.128 30.300 0.230 0.000 0.845 202 R HN 0.427 nan 8.270 nan 0.000 0.430 203 D N 0.602 121.054 120.400 0.088 0.000 2.158 203 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 203 D C 1.663 177.995 176.300 0.053 0.000 0.995 203 D CA 1.105 55.144 54.000 0.064 0.000 0.846 203 D CB -0.056 40.782 40.800 0.063 0.000 0.941 203 D HN 0.280 nan 8.370 nan 0.000 0.456 204 L N -0.528 120.730 121.223 0.059 0.000 2.610 204 L HA 0.113 4.453 4.340 -0.000 0.000 0.232 204 L C 1.353 178.300 176.870 0.129 0.000 1.149 204 L CA 0.340 55.209 54.840 0.049 0.000 0.872 204 L CB -0.235 41.849 42.059 0.041 0.000 0.992 204 L HN 0.105 nan 8.230 nan 0.000 0.447 205 G N 0.765 109.646 108.800 0.136 0.000 2.198 205 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 205 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 205 G C 0.042 175.009 174.900 0.112 0.000 1.025 205 G CA -0.045 45.160 45.100 0.175 0.000 0.769 205 G HN 0.260 nan 8.290 nan 0.000 0.507 206 L N 0.286 121.586 121.223 0.128 0.000 2.357 206 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 206 L C 0.742 177.735 176.870 0.204 0.000 1.080 206 L CA -0.697 54.210 54.840 0.113 0.000 0.803 206 L CB 1.561 43.697 42.059 0.128 0.000 1.174 206 L HN 0.074 nan 8.230 nan 0.000 0.443 207 T N 3.313 117.939 114.554 0.120 0.000 2.771 207 T HA 0.576 4.926 4.350 -0.000 0.000 0.291 207 T C -0.567 174.241 174.700 0.181 0.000 0.954 207 T CA -0.137 62.003 62.100 0.066 0.000 1.045 207 T CB 0.190 69.061 68.868 0.005 0.000 0.917 207 T HN 0.399 nan 8.240 nan 0.000 0.484 208 F N 0.937 120.902 119.950 0.025 0.000 2.685 208 F HA 0.894 5.421 4.527 -0.000 0.000 0.315 208 F C -0.991 174.835 175.800 0.042 0.000 1.126 208 F CA -1.722 56.302 58.000 0.041 0.000 0.950 208 F CB 1.657 40.693 39.000 0.059 0.000 1.360 208 F HN 0.343 nan 8.300 nan 0.000 0.469 209 R N 1.303 121.972 120.500 0.281 0.000 2.564 209 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 209 R C -2.252 174.233 176.300 0.308 0.000 1.031 209 R CA -0.653 55.561 56.100 0.189 0.000 0.904 209 R CB 2.246 32.601 30.300 0.092 0.000 1.199 209 R HN 0.758 nan 8.270 nan 0.000 0.443 210 V N 4.555 124.647 119.914 0.297 0.000 2.465 210 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 210 V C -0.047 176.180 176.094 0.223 0.000 1.045 210 V CA 0.041 62.515 62.300 0.291 0.000 0.938 210 V CB 1.326 33.287 31.823 0.231 0.000 0.986 210 V HN 0.795 nan 8.190 nan 0.000 0.467 211 D N 1.429 121.986 120.400 0.261 0.000 3.158 211 D HA 0.418 5.058 4.640 -0.000 0.000 0.314 211 D C -0.735 175.749 176.300 0.307 0.000 1.308 211 D CA -0.311 53.824 54.000 0.225 0.000 1.001 211 D CB 1.396 42.309 40.800 0.188 0.000 1.389 211 D HN 0.335 nan 8.370 nan 0.000 0.595 235 K N 4.003 124.611 120.400 0.347 0.000 2.619 235 K HA 0.428 4.747 4.320 -0.000 0.000 0.251 235 K C -1.430 175.377 176.600 0.345 0.000 0.987 235 K CA -0.549 55.923 56.287 0.308 0.000 0.844 235 K CB 1.640 34.236 32.500 0.160 0.000 1.237 235 K HN 0.382 nan 8.250 nan 0.000 0.447 236 F N 2.192 122.293 119.950 0.252 0.000 2.379 236 F HA 0.567 5.094 4.527 -0.000 0.000 0.332 236 F C -0.613 175.265 175.800 0.131 0.000 1.096 236 F CA -0.320 57.793 58.000 0.189 0.000 1.105 236 F CB 1.252 40.343 39.000 0.152 0.000 1.189 236 F HN 0.406 nan 8.300 nan 0.000 0.515 237 E N 4.380 124.679 120.200 0.164 0.000 2.314 237 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 237 E C -1.731 175.014 176.600 0.242 0.000 0.884 237 E CA -1.067 55.309 56.400 -0.041 0.000 0.753 237 E CB 2.890 32.565 29.700 -0.042 0.000 1.213 237 E HN 0.800 nan 8.360 nan 0.000 0.432 238 L N 4.515 125.839 121.223 0.169 0.000 2.262 238 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 238 L C -1.579 175.376 176.870 0.141 0.000 1.035 238 L CA -0.445 54.537 54.840 0.237 0.000 0.820 238 L CB 0.250 42.411 42.059 0.169 0.000 1.204 238 L HN 0.425 nan 8.230 nan 0.000 0.424 239 L N 6.350 127.685 121.223 0.185 0.000 2.295 239 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 239 L C -0.429 176.537 176.870 0.160 0.000 1.035 239 L CA -0.239 54.681 54.840 0.134 0.000 0.806 239 L CB 1.524 43.654 42.059 0.118 0.000 1.214 239 L HN 0.511 nan 8.230 nan 0.000 0.426 240 I N 4.059 124.693 120.570 0.108 0.000 2.436 240 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 240 I C -2.341 173.809 176.117 0.055 0.000 1.010 240 I CA -2.155 59.209 61.300 0.108 0.000 1.098 240 I CB 2.205 40.266 38.000 0.102 0.000 1.266 240 I HN 0.314 nan 8.210 nan 0.000 0.434 241 P HA 0.216 nan 4.420 nan 0.000 0.276 241 P C -0.057 177.222 177.300 -0.035 0.000 1.253 241 P CA 0.082 63.195 63.100 0.022 0.000 0.766 241 P CB 0.838 32.569 31.700 0.051 0.000 0.845 242 L N 2.695 123.819 121.223 -0.164 0.000 2.638 242 L HA 0.278 4.618 4.340 -0.000 0.000 0.195 242 L C 2.312 178.921 176.870 -0.435 0.000 1.065 242 L CA 0.173 54.720 54.840 -0.488 0.000 0.859 242 L CB -0.270 41.600 42.059 -0.315 0.000 1.269 242 L HN 0.166 nan 8.230 nan 0.000 0.484 243 R N 0.332 120.704 120.500 -0.213 0.000 2.080 243 R HA 0.107 4.447 4.340 -0.000 0.000 0.222 243 R C 0.372 176.626 176.300 -0.075 0.000 1.107 243 R CA 1.074 57.086 56.100 -0.147 0.000 0.980 243 R CB 0.308 30.493 30.300 -0.192 0.000 0.879 243 R HN 0.442 nan 8.270 nan 0.000 0.439 244 S N -1.279 114.387 115.700 -0.057 0.000 2.565 244 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 244 S C -0.108 174.491 174.600 -0.001 0.000 1.153 244 S CA -0.990 57.201 58.200 -0.016 0.000 0.835 244 S CB 2.163 65.350 63.200 -0.021 0.000 1.122 244 S HN 0.059 nan 8.310 nan 0.000 0.462 245 E N 0.603 120.813 120.200 0.015 0.000 2.285 245 E HA -0.045 4.304 4.350 -0.000 0.000 0.194 245 E C 1.287 177.896 176.600 0.015 0.000 0.997 245 E CA 0.802 57.214 56.400 0.020 0.000 0.845 245 E CB 0.011 29.724 29.700 0.021 0.000 0.782 245 E HN 0.746 nan 8.360 nan 0.000 0.491 246 E N 0.894 121.099 120.200 0.009 0.000 2.046 246 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 246 E C 0.530 177.136 176.600 0.010 0.000 0.982 246 E CA 0.752 57.157 56.400 0.009 0.000 0.800 246 E CB 0.097 29.801 29.700 0.005 0.000 0.756 246 E HN 0.167 nan 8.360 nan 0.000 0.449 247 Q N 1.464 121.264 119.800 -0.001 0.000 2.626 247 Q HA 0.222 4.562 4.340 -0.000 0.000 0.239 247 Q C -2.390 173.603 176.000 -0.011 0.000 1.101 247 Q CA -1.845 53.955 55.803 -0.004 0.000 0.918 247 Q CB 1.331 30.058 28.738 -0.019 0.000 1.151 247 Q HN 0.110 nan 8.270 nan 0.000 0.531 248 P HA 0.080 nan 4.420 nan 0.000 0.274 248 P C -0.440 176.860 177.300 -0.001 0.000 1.256 248 P CA -0.266 62.840 63.100 0.009 0.000 0.795 248 P CB 0.955 32.679 31.700 0.041 0.000 1.038 249 T N 0.353 114.902 114.554 -0.009 0.000 2.795 249 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 249 T C 0.073 174.765 174.700 -0.013 0.000 0.980 249 T CA -0.294 61.791 62.100 -0.026 0.000 1.012 249 T CB 0.806 69.648 68.868 -0.043 0.000 0.936 249 T HN 0.449 nan 8.240 nan 0.000 0.457 250 A N 1.790 124.587 122.820 -0.040 0.000 2.444 250 A HA 0.301 4.621 4.320 -0.000 0.000 0.287 250 A C 1.196 178.741 177.584 -0.064 0.000 1.195 250 A CA -0.586 51.418 52.037 -0.056 0.000 0.858 250 A CB -0.717 18.219 19.000 -0.107 0.000 1.117 250 A HN 1.087 nan 8.150 nan 0.000 0.521 251 C N 1.978 121.259 119.300 -0.032 0.000 2.865 251 C HA 0.406 4.866 4.460 -0.000 0.000 0.280 251 C C 0.801 175.776 174.990 -0.025 0.000 1.255 251 C CA 0.168 59.181 59.018 -0.009 0.000 1.705 251 C CB -1.405 26.354 27.740 0.032 0.000 2.080 251 C HN 0.790 nan 8.230 nan 0.000 0.591 252 M N 0.053 119.598 119.600 -0.091 0.000 2.520 252 M HA 0.453 4.932 4.480 -0.000 0.000 0.283 252 M C -0.861 175.190 176.300 -0.415 0.000 1.237 252 M CA 0.139 55.307 55.300 -0.218 0.000 0.885 252 M CB 2.413 34.933 32.600 -0.133 0.000 1.727 252 M HN 0.122 nan 8.290 nan 0.000 0.468 253 S N 0.844 116.167 115.700 -0.629 0.000 2.550 253 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 253 S C -1.772 172.332 174.600 -0.826 0.000 1.145 253 S CA -0.815 56.876 58.200 -0.848 0.000 0.852 253 S CB 2.026 64.951 63.200 -0.457 0.000 1.119 253 S HN 0.655 nan 8.310 nan 0.000 0.465 254 F N 2.725 122.089 119.950 -0.976 0.000 2.444 254 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 254 F C -0.671 175.082 175.800 -0.078 0.000 1.121 254 F CA -0.566 57.304 58.000 -0.217 0.000 0.997 254 F CB 1.361 40.603 39.000 0.403 0.000 1.130 254 F HN 0.705 nan 8.300 nan 0.000 0.454 255 N N 5.625 123.877 118.700 -0.747 0.000 2.392 255 N HA 0.127 4.867 4.740 -0.000 0.000 0.283 255 N C -1.852 173.153 175.510 -0.841 0.000 1.003 255 N CA -0.464 52.265 53.050 -0.535 0.000 0.892 255 N CB 2.007 40.271 38.487 -0.373 0.000 1.193 255 N HN 0.597 nan 8.380 nan 0.000 0.487 256 Y N 1.343 121.428 120.300 -0.357 0.000 2.330 256 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 256 Y C 0.204 175.976 175.900 -0.212 0.000 1.036 256 Y CA -0.519 57.519 58.100 -0.102 0.000 1.125 256 Y CB 0.609 39.260 38.460 0.319 0.000 1.194 256 Y HN 0.567 nan 8.280 nan 0.000 0.469 257 H N 4.514 123.426 119.070 -0.263 0.000 2.672 257 H HA 0.383 4.939 4.556 -0.000 0.000 0.277 257 H C 0.387 175.378 175.328 -0.563 0.000 1.074 257 H CA 0.038 55.901 56.048 -0.309 0.000 1.173 257 H CB 0.337 30.097 29.762 -0.003 0.000 1.558 257 H HN 0.670 nan 8.280 nan 0.000 0.539 258 R N 0.561 120.356 120.500 -1.175 0.000 3.952 258 R HA -0.196 4.144 4.340 -0.000 0.000 0.406 258 R C 0.778 176.769 176.300 -0.514 0.000 0.241 258 R CA 1.309 56.990 56.100 -0.699 0.000 1.300 258 R CB -0.890 29.208 30.300 -0.336 0.000 1.045 258 R HN 0.436 nan 8.270 nan 0.000 0.542 259 E N 1.980 121.795 120.200 -0.642 0.000 2.444 259 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 259 E C 1.233 177.656 176.600 -0.295 0.000 1.041 259 E CA 0.973 57.030 56.400 -0.572 0.000 0.883 259 E CB -0.205 29.171 29.700 -0.541 0.000 1.024 259 E HN 0.672 nan 8.360 nan 0.000 0.470 260 H N 1.215 120.065 119.070 -0.367 0.000 2.265 260 H HA -0.200 4.356 4.556 -0.000 0.000 0.293 260 H C 0.898 175.965 175.328 -0.435 0.000 1.089 260 H CA 2.759 58.540 56.048 -0.445 0.000 1.244 260 H CB -0.389 29.005 29.762 -0.613 0.000 1.355 260 H HN 0.185 nan 8.280 nan 0.000 0.485 261 F N -0.165 119.528 119.950 -0.428 0.000 2.325 261 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 261 F C 2.796 178.522 175.800 -0.124 0.000 1.090 261 F CA 0.956 58.739 58.000 -0.363 0.000 1.392 261 F CB -0.817 37.786 39.000 -0.661 0.000 1.053 261 F HN 0.342 nan 8.300 nan 0.000 0.521 262 G N -0.578 108.233 108.800 0.018 0.000 2.421 262 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 262 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 262 G C 1.757 176.651 174.900 -0.009 0.000 1.171 262 G CA 1.507 46.637 45.100 0.049 0.000 0.775 262 G HN 0.286 nan 8.290 nan 0.000 0.543 263 T N 0.854 115.337 114.554 -0.120 0.000 2.701 263 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 263 T C 2.674 177.246 174.700 -0.213 0.000 1.040 263 T CA 1.761 63.774 62.100 -0.146 0.000 1.147 263 T CB -0.600 68.165 68.868 -0.172 0.000 0.865 263 T HN 0.263 nan 8.240 nan 0.000 0.426 264 T N 0.381 114.713 114.554 -0.371 0.000 2.699 264 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 264 T C 1.247 175.542 174.700 -0.675 0.000 1.036 264 T CA 1.358 63.104 62.100 -0.590 0.000 1.147 264 T CB -0.345 68.044 68.868 -0.798 0.000 0.862 264 T HN 0.589 nan 8.240 nan 0.000 0.446 265 W N 0.307 121.583 121.300 -0.040 0.000 3.220 265 W HA 0.469 5.129 4.660 -0.000 0.000 0.328 265 W C 1.405 177.930 176.519 0.011 0.000 1.205 265 W CA -0.210 57.140 57.345 0.008 0.000 1.773 265 W CB 0.074 29.569 29.460 0.058 0.000 1.086 265 W HN 0.325 nan 8.180 nan 0.000 0.622 266 G N 1.924 110.789 108.800 0.108 0.000 2.272 266 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 266 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 266 G C -0.203 174.771 174.900 0.124 0.000 1.067 266 G CA -0.338 44.813 45.100 0.085 0.000 0.902 266 G HN 0.236 nan 8.290 nan 0.000 0.500 267 I N 0.427 121.088 120.570 0.151 0.000 2.352 267 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 267 I C 0.684 176.874 176.117 0.121 0.000 1.036 267 I CA -0.086 61.307 61.300 0.155 0.000 1.336 267 I CB 0.979 39.099 38.000 0.200 0.000 1.407 267 I HN 0.152 nan 8.210 nan 0.000 0.497 268 Q N 5.460 125.326 119.800 0.110 0.000 2.293 268 Q HA 0.259 4.599 4.340 -0.000 0.000 0.261 268 Q C -0.736 175.326 176.000 0.105 0.000 0.960 268 Q CA -0.905 54.956 55.803 0.097 0.000 0.882 268 Q CB 2.370 31.155 28.738 0.078 0.000 1.275 268 Q HN 0.657 nan 8.270 nan 0.000 0.445 269 D N 1.003 121.470 120.400 0.111 0.000 2.356 269 D HA 0.119 4.759 4.640 -0.000 0.000 0.258 269 D C 0.931 177.282 176.300 0.085 0.000 1.279 269 D CA -0.120 53.946 54.000 0.109 0.000 1.016 269 D CB 0.383 41.258 40.800 0.124 0.000 1.107 269 D HN 0.453 nan 8.370 nan 0.000 0.544 270 A N -0.441 122.425 122.820 0.076 0.000 1.972 270 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 270 A C 1.600 179.216 177.584 0.055 0.000 1.169 270 A CA 1.236 53.309 52.037 0.060 0.000 0.635 270 A CB -0.760 18.272 19.000 0.054 0.000 0.810 270 A HN 0.556 nan 8.150 nan 0.000 0.446 271 N N -0.623 118.113 118.700 0.059 0.000 2.398 271 N HA 0.148 4.888 4.740 -0.000 0.000 0.188 271 N C 1.082 176.625 175.510 0.054 0.000 1.122 271 N CA 0.943 54.025 53.050 0.053 0.000 0.866 271 N CB 0.182 38.702 38.487 0.055 0.000 0.970 271 N HN 0.643 nan 8.380 nan 0.000 0.462 272 G N 0.904 109.740 108.800 0.060 0.000 2.160 272 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 272 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 272 G C -0.187 174.751 174.900 0.063 0.000 1.008 272 G CA 0.101 45.235 45.100 0.058 0.000 0.724 272 G HN 0.419 nan 8.290 nan 0.000 0.514 273 E N 0.391 120.638 120.200 0.078 0.000 2.250 273 E HA 0.460 4.810 4.350 -0.000 0.000 0.269 273 E C -2.455 174.204 176.600 0.099 0.000 1.018 273 E CA -2.292 54.160 56.400 0.087 0.000 0.873 273 E CB 1.226 30.990 29.700 0.106 0.000 1.134 273 E HN 0.079 nan 8.360 nan 0.000 0.403 274 P HA -0.006 nan 4.420 nan 0.000 0.267 274 P C -1.123 176.241 177.300 0.107 0.000 1.209 274 P CA 0.139 63.279 63.100 0.065 0.000 0.763 274 P CB 0.486 32.193 31.700 0.012 0.000 0.816 275 A N 4.375 127.266 122.820 0.120 0.000 2.462 275 A HA 0.119 4.439 4.320 -0.000 0.000 0.243 275 A C 0.216 177.888 177.584 0.147 0.000 1.076 275 A CA 0.053 52.200 52.037 0.183 0.000 0.773 275 A CB -0.286 18.826 19.000 0.187 0.000 1.010 275 A HN 0.562 nan 8.150 nan 0.000 0.493 276 H N 0.338 119.520 119.070 0.186 0.000 2.482 276 H HA 0.520 5.076 4.556 -0.000 0.000 0.344 276 H C 0.232 175.730 175.328 0.282 0.000 1.151 276 H CA 0.820 57.011 56.048 0.238 0.000 1.300 276 H CB 1.588 31.542 29.762 0.319 0.000 1.494 276 H HN 0.818 nan 8.280 nan 0.000 0.542 277 T N -0.273 114.526 114.554 0.408 0.000 2.912 277 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 277 T C -0.128 174.879 174.700 0.511 0.000 1.052 277 T CA -0.948 61.418 62.100 0.444 0.000 0.996 277 T CB 2.118 71.254 68.868 0.446 0.000 1.070 277 T HN 0.731 nan 8.240 nan 0.000 0.465 278 G N 0.046 109.102 108.800 0.427 0.000 2.690 278 G HA2 0.691 4.651 3.960 -0.000 0.000 0.293 278 G HA3 0.691 4.651 3.960 -0.000 0.000 0.293 278 G C -0.710 174.266 174.900 0.128 0.000 1.399 278 G CA -0.515 44.737 45.100 0.253 0.000 0.890 278 G HN 1.670 nan 8.290 nan 0.000 0.485 279 C N -0.740 118.398 119.300 -0.270 0.000 2.985 279 C HA 0.813 5.273 4.460 -0.000 0.000 0.314 279 C C -0.569 174.335 174.990 -0.144 0.000 1.215 279 C CA -1.085 57.943 59.018 0.016 0.000 1.414 279 C CB 1.011 28.787 27.740 0.060 0.000 1.842 279 C HN 0.994 nan 8.230 nan 0.000 0.477 280 V N 3.139 123.107 119.914 0.089 0.000 2.347 280 V HA 0.760 4.880 4.120 -0.000 0.000 0.280 280 V C 0.430 176.271 176.094 -0.422 0.000 1.021 280 V CA 0.479 62.697 62.300 -0.138 0.000 0.847 280 V CB 0.795 32.518 31.823 -0.167 0.000 0.990 280 V HN 1.604 nan 8.190 nan 0.000 0.444 281 A N 7.011 129.541 122.820 -0.483 0.000 2.305 281 A HA 0.865 5.185 4.320 -0.000 0.000 0.322 281 A C -1.023 176.218 177.584 -0.571 0.000 1.187 281 A CA -0.438 51.356 52.037 -0.404 0.000 0.825 281 A CB 0.618 19.483 19.000 -0.225 0.000 1.164 281 A HN 0.803 nan 8.150 nan 0.000 0.498 282 F N 1.335 121.228 119.950 -0.095 0.000 2.449 282 F HA 0.506 5.033 4.527 -0.000 0.000 0.342 282 F C 1.057 176.848 175.800 -0.015 0.000 1.127 282 F CA -0.556 57.409 58.000 -0.060 0.000 0.975 282 F CB 2.141 41.095 39.000 -0.076 0.000 1.146 282 F HN 0.645 nan 8.300 nan 0.000 0.444 283 G N 4.557 113.446 108.800 0.149 0.000 2.519 283 G HA2 0.237 4.197 3.960 -0.000 0.000 0.306 283 G HA3 0.237 4.197 3.960 -0.000 0.000 0.306 283 G C 0.962 175.963 174.900 0.167 0.000 0.965 283 G CA -0.450 44.738 45.100 0.147 0.000 1.291 283 G HN 0.506 nan 8.290 nan 0.000 0.450 284 M N 1.279 120.987 119.600 0.180 0.000 2.106 284 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 284 M C 1.776 178.178 176.300 0.170 0.000 1.068 284 M CA 1.224 56.610 55.300 0.143 0.000 1.100 284 M CB -0.616 32.050 32.600 0.111 0.000 1.351 284 M HN 0.414 nan 8.290 nan 0.000 0.404 285 D N -0.573 119.981 120.400 0.257 0.000 2.123 285 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 285 D C 2.255 178.750 176.300 0.326 0.000 0.976 285 D CA 0.889 55.116 54.000 0.379 0.000 0.831 285 D CB -0.065 40.999 40.800 0.440 0.000 0.974 285 D HN 0.382 nan 8.370 nan 0.000 0.469 286 R N 0.305 120.925 120.500 0.199 0.000 2.075 286 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 286 R C 2.565 178.948 176.300 0.138 0.000 1.126 286 R CA 0.523 56.706 56.100 0.137 0.000 0.963 286 R CB -0.178 30.151 30.300 0.048 0.000 0.858 286 R HN 0.167 nan 8.270 nan 0.000 0.435 287 L N -0.180 121.118 121.223 0.125 0.000 2.141 287 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 287 L C 2.563 179.486 176.870 0.088 0.000 1.094 287 L CA 0.991 55.888 54.840 0.095 0.000 0.763 287 L CB -0.421 41.690 42.059 0.088 0.000 0.908 287 L HN 0.248 nan 8.230 nan 0.000 0.437 288 A N -0.439 122.450 122.820 0.115 0.000 1.873 288 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 288 A C 2.321 180.101 177.584 0.327 0.000 1.186 288 A CA 1.457 53.552 52.037 0.097 0.000 0.616 288 A CB -0.727 18.206 19.000 -0.112 0.000 0.823 288 A HN 0.152 nan 8.150 nan 0.000 0.442 289 V N 0.012 120.180 119.914 0.423 0.000 2.343 289 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 289 V C 3.073 179.343 176.094 0.293 0.000 1.051 289 V CA 1.904 64.463 62.300 0.431 0.000 1.036 289 V CB -1.203 30.830 31.823 0.351 0.000 0.654 289 V HN 0.614 nan 8.190 nan 0.000 0.451 290 A N -0.522 122.406 122.820 0.180 0.000 1.908 290 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 290 A C 2.232 179.849 177.584 0.055 0.000 1.181 290 A CA 2.198 54.306 52.037 0.119 0.000 0.627 290 A CB -0.489 18.556 19.000 0.075 0.000 0.818 290 A HN 0.408 nan 8.150 nan 0.000 0.445 291 M N -1.469 118.120 119.600 -0.017 0.000 2.067 291 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 291 M C 2.044 178.206 176.300 -0.230 0.000 1.069 291 M CA 1.439 56.608 55.300 -0.218 0.000 1.117 291 M CB -1.625 30.797 32.600 -0.297 0.000 1.334 291 M HN 0.441 nan 8.290 nan 0.000 0.407 292 F N -0.778 119.278 119.950 0.178 0.000 2.186 292 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 292 F C 2.650 178.534 175.800 0.140 0.000 1.090 292 F CA 1.684 59.837 58.000 0.256 0.000 1.307 292 F CB -1.183 37.965 39.000 0.247 0.000 1.019 292 F HN 0.344 nan 8.300 nan 0.000 0.489 293 H N -0.462 118.715 119.070 0.178 0.000 2.357 293 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 293 H C 2.062 177.379 175.328 -0.019 0.000 1.082 293 H CA 2.332 58.430 56.048 0.083 0.000 1.342 293 H CB -0.349 29.450 29.762 0.060 0.000 1.389 293 H HN 0.061 nan 8.280 nan 0.000 0.511 294 T N -0.183 114.235 114.554 -0.227 0.000 2.770 294 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 294 T C 1.164 175.519 174.700 -0.575 0.000 1.039 294 T CA 1.434 63.236 62.100 -0.498 0.000 1.142 294 T CB -0.091 68.380 68.868 -0.662 0.000 0.868 294 T HN 0.575 nan 8.240 nan 0.000 0.435 295 H N -0.009 118.855 119.070 -0.343 0.000 2.705 295 H HA 0.439 4.995 4.556 -0.000 0.000 0.269 295 H C 1.442 176.748 175.328 -0.036 0.000 0.998 295 H CA 0.549 56.314 56.048 -0.472 0.000 1.193 295 H CB 0.295 29.203 29.762 -1.423 0.000 1.485 295 H HN 0.500 nan 8.280 nan 0.000 0.521 296 G N 0.870 109.831 108.800 0.268 0.000 2.756 296 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.678 296 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.678 296 G C 0.961 176.295 174.900 0.724 0.000 1.349 296 G CA 0.072 45.428 45.100 0.425 0.000 0.847 296 G HN 0.288 nan 8.290 nan 0.000 0.548 297 T N -2.714 112.126 114.554 0.477 0.000 3.129 297 T HA 0.265 4.615 4.350 -0.000 0.000 0.251 297 T C 0.606 175.451 174.700 0.242 0.000 1.117 297 T CA 1.336 63.666 62.100 0.384 0.000 1.034 297 T CB 0.267 69.191 68.868 0.094 0.000 0.968 297 T HN 0.698 nan 8.240 nan 0.000 0.526 298 D N 1.037 121.577 120.400 0.233 0.000 2.428 298 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 298 D C 1.159 177.407 176.300 -0.087 0.000 1.123 298 D CA -0.724 53.320 54.000 0.074 0.000 0.869 298 D CB 0.552 41.412 40.800 0.100 0.000 1.032 298 D HN 0.173 nan 8.370 nan 0.000 0.506 299 L N 2.128 123.132 121.223 -0.365 0.000 2.131 299 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 299 L C 2.135 178.801 176.870 -0.340 0.000 1.092 299 L CA 0.622 55.002 54.840 -0.766 0.000 0.759 299 L CB -0.363 41.279 42.059 -0.694 0.000 0.903 299 L HN 0.292 nan 8.230 nan 0.000 0.435 300 S N 0.148 115.764 115.700 -0.141 0.000 2.442 300 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 300 S C 1.876 176.497 174.600 0.034 0.000 1.007 300 S CA 1.132 59.307 58.200 -0.042 0.000 0.965 300 S CB -0.143 63.042 63.200 -0.024 0.000 0.773 300 S HN 0.513 nan 8.310 nan 0.000 0.504 301 A N -0.399 122.479 122.820 0.097 0.000 2.308 301 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 301 A C -0.033 177.726 177.584 0.292 0.000 1.216 301 A CA -0.466 51.674 52.037 0.170 0.000 0.864 301 A CB -0.107 18.999 19.000 0.177 0.000 0.902 301 A HN 0.398 nan 8.150 nan 0.000 0.499 302 W N 0.904 122.192 121.300 -0.019 0.000 2.170 302 W HA 0.419 5.079 4.660 -0.000 0.000 0.336 302 W C -2.423 174.035 176.519 -0.102 0.000 1.283 302 W CA -2.249 55.044 57.345 -0.088 0.000 1.224 302 W CB -0.321 29.042 29.460 -0.161 0.000 1.132 302 W HN 0.033 nan 8.180 nan 0.000 0.571 303 P HA 0.015 nan 4.420 nan 0.000 0.266 303 P C 0.446 177.755 177.300 0.016 0.000 1.195 303 P CA 0.525 63.625 63.100 0.001 0.000 0.768 303 P CB 0.559 32.229 31.700 -0.050 0.000 0.838 304 A N 4.251 127.086 122.820 0.025 0.000 1.948 304 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 304 A C 1.870 179.463 177.584 0.015 0.000 1.177 304 A CA 1.695 53.746 52.037 0.023 0.000 0.636 304 A CB -0.880 18.131 19.000 0.019 0.000 0.815 304 A HN 0.538 nan 8.150 nan 0.000 0.449 305 K N -0.612 119.792 120.400 0.007 0.000 2.026 305 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 305 K C 1.905 178.507 176.600 0.004 0.000 1.048 305 K CA 1.425 57.716 56.287 0.007 0.000 0.929 305 K CB -0.369 32.136 32.500 0.008 0.000 0.713 305 K HN 0.321 nan 8.250 nan 0.000 0.439 306 V N 1.518 121.418 119.914 -0.024 0.000 2.261 306 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 306 V C 2.232 178.345 176.094 0.032 0.000 1.047 306 V CA 1.670 63.943 62.300 -0.045 0.000 1.015 306 V CB -0.511 31.170 31.823 -0.237 0.000 0.642 306 V HN 0.279 nan 8.190 nan 0.000 0.446 307 R N -0.018 120.517 120.500 0.059 0.000 2.091 307 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 307 R C 2.141 178.461 176.300 0.032 0.000 1.136 307 R CA 1.938 58.078 56.100 0.067 0.000 0.959 307 R CB -0.544 29.787 30.300 0.052 0.000 0.856 307 R HN 0.569 nan 8.270 nan 0.000 0.437 308 D N 1.084 121.498 120.400 0.023 0.000 2.084 308 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 308 D C 1.882 178.193 176.300 0.018 0.000 0.990 308 D CA 1.336 55.345 54.000 0.015 0.000 0.826 308 D CB -0.051 40.756 40.800 0.012 0.000 0.971 308 D HN 0.327 nan 8.370 nan 0.000 0.453 309 I N -1.737 118.849 120.570 0.026 0.000 2.454 309 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 309 I C 1.640 177.779 176.117 0.037 0.000 1.156 309 I CA 1.149 62.470 61.300 0.035 0.000 1.433 309 I CB -0.301 37.730 38.000 0.051 0.000 1.082 309 I HN -0.028 nan 8.210 nan 0.000 0.432 310 L N 1.113 122.358 121.223 0.037 0.000 2.611 310 L HA 0.400 4.740 4.340 -0.000 0.000 0.229 310 L C 1.535 178.412 176.870 0.012 0.000 1.137 310 L CA 0.384 55.244 54.840 0.034 0.000 0.901 310 L CB -0.502 41.594 42.059 0.061 0.000 1.098 310 L HN 0.689 nan 8.230 nan 0.000 0.456 311 G N 0.414 109.218 108.800 0.007 0.000 2.728 311 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.269 311 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.269 311 G C 0.175 175.068 174.900 -0.011 0.000 1.334 311 G CA -0.186 44.911 45.100 -0.004 0.000 0.974 311 G HN 0.170 nan 8.290 nan 0.000 0.550 312 L N 0.000 121.208 121.223 -0.025 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 312 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502