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 3pr2_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGAL PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.647 176.600 0.079 0.000 1.382 2 E CA 0.000 56.473 56.400 0.121 0.000 0.976 2 E CB 0.000 29.755 29.700 0.092 0.000 0.812 3 R N -0.110 120.407 120.500 0.029 0.000 2.092 3 R HA -0.059 4.280 4.340 -0.000 0.000 0.231 3 R C 2.089 178.310 176.300 -0.132 0.000 1.119 3 R CA 1.673 57.724 56.100 -0.082 0.000 0.970 3 R CB -0.216 29.981 30.300 -0.172 0.000 0.864 3 R HN 0.244 nan 8.270 nan 0.000 0.440 4 Y N 1.203 121.507 120.300 0.008 0.000 2.200 4 Y HA -0.152 4.397 4.550 -0.001 0.000 0.290 4 Y C 2.371 178.287 175.900 0.027 0.000 1.137 4 Y CA 1.174 59.252 58.100 -0.037 0.000 1.163 4 Y CB -0.203 38.352 38.460 0.158 0.000 0.988 4 Y HN 0.077 nan 8.280 nan 0.000 0.518 5 E N -0.039 120.332 120.200 0.284 0.000 2.058 5 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 5 E C 1.801 178.498 176.600 0.161 0.000 0.997 5 E CA 1.331 57.880 56.400 0.249 0.000 0.801 5 E CB -0.251 29.558 29.700 0.181 0.000 0.746 5 E HN 0.504 nan 8.360 nan 0.000 0.450 6 N N 1.030 119.779 118.700 0.082 0.000 2.166 6 N HA -0.153 4.586 4.740 -0.000 0.000 0.186 6 N C 1.930 177.441 175.510 0.003 0.000 1.019 6 N CA 0.600 53.672 53.050 0.038 0.000 0.856 6 N CB -0.395 38.098 38.487 0.010 0.000 0.993 6 N HN 0.105 nan 8.380 nan 0.000 0.426 7 L N 0.065 121.243 121.223 -0.075 0.000 1.994 7 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 7 L C 1.781 178.584 176.870 -0.111 0.000 1.071 7 L CA 1.572 56.307 54.840 -0.175 0.000 0.745 7 L CB -0.704 41.129 42.059 -0.376 0.000 0.892 7 L HN -0.089 nan 8.230 nan 0.000 0.431 8 F N 0.150 120.150 119.950 0.084 0.000 2.186 8 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 8 F C 2.538 178.369 175.800 0.052 0.000 1.090 8 F CA 0.965 59.008 58.000 0.073 0.000 1.307 8 F CB -1.507 37.549 39.000 0.093 0.000 1.019 8 F HN 0.215 nan 8.300 nan 0.000 0.489 9 A N -0.169 122.781 122.820 0.217 0.000 1.865 9 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 9 A C 2.156 179.794 177.584 0.091 0.000 1.191 9 A CA 1.962 54.078 52.037 0.130 0.000 0.623 9 A CB -0.938 18.121 19.000 0.098 0.000 0.826 9 A HN 0.434 nan 8.150 nan 0.000 0.444 10 Q N -0.590 119.249 119.800 0.066 0.000 2.119 10 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 10 Q C 2.058 178.087 176.000 0.049 0.000 0.972 10 Q CA 1.327 57.154 55.803 0.042 0.000 0.847 10 Q CB -0.280 28.467 28.738 0.016 0.000 0.903 10 Q HN 0.674 nan 8.270 nan 0.000 0.433 11 L N 0.488 121.753 121.223 0.070 0.000 2.141 11 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 11 L C 2.146 179.069 176.870 0.088 0.000 1.094 11 L CA 0.784 55.674 54.840 0.082 0.000 0.763 11 L CB -0.315 41.819 42.059 0.125 0.000 0.908 11 L HN 0.292 nan 8.230 nan 0.000 0.437 12 N N 0.254 119.016 118.700 0.104 0.000 2.120 12 N HA -0.203 4.536 4.740 -0.000 0.000 0.188 12 N C 1.408 176.950 175.510 0.054 0.000 1.024 12 N CA 1.563 54.660 53.050 0.079 0.000 0.852 12 N CB 0.000 38.538 38.487 0.084 0.000 1.003 12 N HN 0.179 nan 8.380 nan 0.000 0.424 13 D N -0.343 120.087 120.400 0.050 0.000 2.178 13 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 13 D C 1.326 177.644 176.300 0.029 0.000 0.974 13 D CA 0.861 54.883 54.000 0.036 0.000 0.841 13 D CB -0.068 40.751 40.800 0.032 0.000 0.953 13 D HN 0.364 nan 8.370 nan 0.000 0.478 14 R N 0.105 120.625 120.500 0.032 0.000 2.317 14 R HA 0.262 4.602 4.340 -0.000 0.000 0.208 14 R C 0.020 176.336 176.300 0.026 0.000 0.914 14 R CA -0.201 55.914 56.100 0.025 0.000 1.060 14 R CB 0.355 30.668 30.300 0.022 0.000 1.015 14 R HN 0.022 nan 8.270 nan 0.000 0.498 15 R N 1.758 122.277 120.500 0.032 0.000 3.333 15 R HA -0.201 4.139 4.340 -0.000 0.000 0.256 15 R C -0.757 175.561 176.300 0.030 0.000 1.010 15 R CA 1.254 57.372 56.100 0.030 0.000 0.680 15 R CB -1.726 28.587 30.300 0.022 0.000 1.102 15 R HN 0.577 nan 8.270 nan 0.000 0.440 16 E N -1.061 119.164 120.200 0.041 0.000 2.433 16 E HA 0.687 5.036 4.350 -0.000 0.000 0.273 16 E C 0.026 176.664 176.600 0.062 0.000 0.950 16 E CA -0.915 55.509 56.400 0.040 0.000 0.796 16 E CB 1.545 31.263 29.700 0.030 0.000 1.330 16 E HN 0.107 nan 8.360 nan 0.000 0.455 17 G N -0.258 108.578 108.800 0.060 0.000 2.462 17 G HA2 0.552 4.512 3.960 -0.000 0.000 0.319 17 G HA3 0.552 4.512 3.960 -0.000 0.000 0.319 17 G C -0.676 174.285 174.900 0.102 0.000 1.171 17 G CA -0.514 44.637 45.100 0.086 0.000 0.920 17 G HN 0.604 nan 8.290 nan 0.000 0.499 18 A N -0.169 122.731 122.820 0.133 0.000 2.327 18 A HA 0.607 4.927 4.320 -0.000 0.000 0.283 18 A C -1.112 176.552 177.584 0.133 0.000 1.127 18 A CA -0.452 51.645 52.037 0.101 0.000 0.810 18 A CB 0.589 19.633 19.000 0.073 0.000 1.066 18 A HN 0.741 nan 8.150 nan 0.000 0.492 19 F N 3.374 123.303 119.950 -0.036 0.000 2.388 19 F HA 0.544 5.070 4.527 -0.001 0.000 0.358 19 F C -0.696 175.079 175.800 -0.042 0.000 1.122 19 F CA -0.889 57.085 58.000 -0.044 0.000 1.056 19 F CB 1.531 40.496 39.000 -0.060 0.000 1.155 19 F HN 0.226 nan 8.300 nan 0.000 0.461 20 V N 8.878 128.370 119.914 -0.703 0.000 2.304 20 V HA 0.362 4.481 4.120 -0.000 0.000 0.278 20 V C -2.146 173.533 176.094 -0.691 0.000 1.018 20 V CA -1.646 60.318 62.300 -0.560 0.000 0.814 20 V CB 0.872 32.517 31.823 -0.297 0.000 1.021 20 V HN 0.597 nan 8.190 nan 0.000 0.440 21 P HA 0.303 nan 4.420 nan 0.000 0.276 21 P C -1.002 176.273 177.300 -0.042 0.000 1.244 21 P CA -0.325 62.570 63.100 -0.341 0.000 0.801 21 P CB 1.177 32.773 31.700 -0.172 0.000 1.006 22 F N 2.646 122.557 119.950 -0.066 0.000 2.495 22 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 22 F C -0.965 174.834 175.800 -0.001 0.000 1.103 22 F CA -0.615 57.376 58.000 -0.016 0.000 0.949 22 F CB 1.458 40.473 39.000 0.025 0.000 1.142 22 F HN 0.251 nan 8.300 nan 0.000 0.457 23 V N 1.155 120.578 119.914 -0.818 0.000 3.130 23 V HA 0.638 4.757 4.120 -0.000 0.000 0.310 23 V C -0.557 174.945 176.094 -0.987 0.000 1.158 23 V CA -0.881 61.017 62.300 -0.670 0.000 1.029 23 V CB 1.331 32.978 31.823 -0.293 0.000 1.057 23 V HN 0.755 nan 8.190 nan 0.000 0.436 24 T N 3.406 117.662 114.554 -0.496 0.000 2.780 24 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 24 T C 0.076 174.633 174.700 -0.239 0.000 0.949 24 T CA -0.147 61.767 62.100 -0.311 0.000 1.074 24 T CB 0.506 69.312 68.868 -0.104 0.000 0.910 24 T HN 0.593 nan 8.240 nan 0.000 0.501 25 L N 3.268 124.359 121.223 -0.221 0.000 2.534 25 L HA 0.310 4.649 4.340 -0.000 0.000 0.271 25 L C 1.497 178.278 176.870 -0.149 0.000 1.178 25 L CA 0.460 55.197 54.840 -0.173 0.000 0.907 25 L CB -0.083 41.878 42.059 -0.163 0.000 1.164 25 L HN 1.071 nan 8.230 nan 0.000 0.482 26 G N 2.084 110.812 108.800 -0.119 0.000 2.141 26 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.231 26 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.231 26 G C -0.191 174.653 174.900 -0.092 0.000 0.984 26 G CA 0.017 45.058 45.100 -0.099 0.000 0.660 26 G HN 0.690 nan 8.290 nan 0.000 0.525 27 D N 0.335 120.679 120.400 -0.094 0.000 2.280 27 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 27 D C -0.576 175.691 176.300 -0.053 0.000 1.082 27 D CA -2.096 51.861 54.000 -0.071 0.000 0.834 27 D CB 1.663 42.420 40.800 -0.072 0.000 1.100 27 D HN 0.061 nan 8.370 nan 0.000 0.486 28 P HA 0.238 nan 4.420 nan 0.000 0.251 28 P C 0.183 177.467 177.300 -0.027 0.000 1.223 28 P CA 0.022 63.105 63.100 -0.028 0.000 0.796 28 P CB 0.762 32.452 31.700 -0.017 0.000 1.068 29 G N -0.937 107.844 108.800 -0.031 0.000 2.660 29 G HA2 0.371 4.331 3.960 -0.000 0.000 0.290 29 G HA3 0.371 4.331 3.960 -0.000 0.000 0.290 29 G C 0.345 175.225 174.900 -0.032 0.000 1.432 29 G CA -0.610 44.475 45.100 -0.026 0.000 0.807 29 G HN -0.134 nan 8.290 nan 0.000 0.485 30 I N 0.102 120.656 120.570 -0.027 0.000 2.163 30 I HA -0.143 4.026 4.170 -0.000 0.000 0.243 30 I C 2.532 178.636 176.117 -0.022 0.000 1.085 30 I CA 1.138 62.422 61.300 -0.027 0.000 1.347 30 I CB 0.068 38.057 38.000 -0.017 0.000 1.044 30 I HN 0.441 nan 8.210 nan 0.000 0.408 31 E N 0.196 120.387 120.200 -0.014 0.000 2.072 31 E HA -0.252 4.098 4.350 -0.000 0.000 0.190 31 E C 2.058 178.651 176.600 -0.011 0.000 0.982 31 E CA 1.108 57.502 56.400 -0.010 0.000 0.803 31 E CB -0.277 29.420 29.700 -0.005 0.000 0.755 31 E HN 0.418 nan 8.360 nan 0.000 0.453 32 Q N 0.790 120.581 119.800 -0.014 0.000 2.119 32 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 32 Q C 2.194 178.181 176.000 -0.021 0.000 0.972 32 Q CA 1.679 57.474 55.803 -0.014 0.000 0.847 32 Q CB -0.384 28.345 28.738 -0.014 0.000 0.903 32 Q HN 0.094 nan 8.270 nan 0.000 0.433 33 S N -0.769 114.912 115.700 -0.032 0.000 2.359 33 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 33 S C 1.782 176.357 174.600 -0.041 0.000 1.035 33 S CA 1.328 59.500 58.200 -0.048 0.000 1.018 33 S CB -0.330 62.831 63.200 -0.065 0.000 0.876 33 S HN 0.506 nan 8.310 nan 0.000 0.448 34 L N 0.752 121.958 121.223 -0.028 0.000 2.083 34 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 34 L C 2.633 179.504 176.870 0.001 0.000 1.083 34 L CA 1.367 56.200 54.840 -0.013 0.000 0.752 34 L CB -0.356 41.702 42.059 -0.003 0.000 0.899 34 L HN 0.280 nan 8.230 nan 0.000 0.433 35 K N -0.045 120.355 120.400 -0.001 0.000 2.103 35 K HA -0.077 4.242 4.320 -0.000 0.000 0.204 35 K C 2.081 178.683 176.600 0.003 0.000 1.052 35 K CA 1.084 57.376 56.287 0.007 0.000 0.945 35 K CB -0.105 32.398 32.500 0.005 0.000 0.722 35 K HN 0.212 nan 8.250 nan 0.000 0.443 36 I N 1.141 121.706 120.570 -0.009 0.000 2.179 36 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 36 I C 2.189 178.294 176.117 -0.019 0.000 1.088 36 I CA 1.374 62.667 61.300 -0.012 0.000 1.357 36 I CB -0.204 37.782 38.000 -0.024 0.000 1.051 36 I HN 0.097 nan 8.210 nan 0.000 0.409 37 I N 0.378 120.925 120.570 -0.039 0.000 2.286 37 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 37 I C 1.996 178.072 176.117 -0.070 0.000 1.115 37 I CA 1.264 62.523 61.300 -0.068 0.000 1.392 37 I CB -0.434 37.514 38.000 -0.087 0.000 1.065 37 I HN 0.222 nan 8.210 nan 0.000 0.418 38 D N 0.357 120.749 120.400 -0.012 0.000 2.117 38 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 38 D C 2.244 178.558 176.300 0.023 0.000 0.987 38 D CA 1.508 55.531 54.000 0.039 0.000 0.829 38 D CB -0.298 40.559 40.800 0.094 0.000 0.961 38 D HN 0.251 nan 8.370 nan 0.000 0.460 39 T N 0.953 115.518 114.554 0.018 0.000 2.788 39 T HA -0.106 4.243 4.350 -0.000 0.000 0.268 39 T C 1.879 176.594 174.700 0.025 0.000 1.044 39 T CA 0.401 62.516 62.100 0.025 0.000 1.139 39 T CB -0.110 68.775 68.868 0.028 0.000 0.867 39 T HN 0.008 nan 8.240 nan 0.000 0.454 40 L N 0.611 121.840 121.223 0.009 0.000 2.046 40 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 40 L C 2.242 179.109 176.870 -0.004 0.000 1.077 40 L CA 1.399 56.251 54.840 0.020 0.000 0.747 40 L CB -0.765 41.290 42.059 -0.006 0.000 0.896 40 L HN 0.306 nan 8.230 nan 0.000 0.432 41 I N -1.010 119.519 120.570 -0.067 0.000 2.286 41 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 41 I C 2.105 178.211 176.117 -0.018 0.000 1.104 41 I CA 1.224 62.466 61.300 -0.096 0.000 1.397 41 I CB -0.288 37.546 38.000 -0.277 0.000 1.072 41 I HN 0.228 nan 8.210 nan 0.000 0.417 42 D N 1.050 121.457 120.400 0.012 0.000 2.144 42 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 42 D C 2.111 178.426 176.300 0.026 0.000 0.978 42 D CA 1.277 55.297 54.000 0.032 0.000 0.833 42 D CB 0.089 40.914 40.800 0.041 0.000 0.961 42 D HN 0.281 nan 8.370 nan 0.000 0.470 43 A N -1.102 121.736 122.820 0.030 0.000 2.206 43 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 43 A C 1.679 179.282 177.584 0.031 0.000 1.158 43 A CA 1.195 53.251 52.037 0.031 0.000 0.761 43 A CB -0.173 18.854 19.000 0.046 0.000 0.801 43 A HN 0.415 nan 8.150 nan 0.000 0.473 44 G N -2.548 106.276 108.800 0.040 0.000 2.174 44 G HA2 0.259 4.219 3.960 -0.000 0.000 0.140 44 G HA3 0.259 4.219 3.960 -0.000 0.000 0.140 44 G C 0.210 175.162 174.900 0.086 0.000 1.031 44 G CA -0.075 45.052 45.100 0.045 0.000 0.728 44 G HN 1.334 nan 8.290 nan 0.000 0.496 45 A N 0.434 123.299 122.820 0.075 0.000 2.524 45 A HA 0.512 4.832 4.320 -0.000 0.000 0.250 45 A C 1.167 178.733 177.584 -0.029 0.000 1.078 45 A CA 0.872 52.930 52.037 0.036 0.000 0.761 45 A CB 0.275 19.251 19.000 -0.041 0.000 1.012 45 A HN 0.221 nan 8.150 nan 0.000 0.500 46 D N 1.179 121.554 120.400 -0.041 0.000 2.213 46 D HA 0.243 4.883 4.640 -0.000 0.000 0.205 46 D C 0.877 177.088 176.300 -0.149 0.000 0.961 46 D CA 1.781 55.732 54.000 -0.082 0.000 0.853 46 D CB 0.349 41.109 40.800 -0.066 0.000 0.967 46 D HN 0.713 nan 8.370 nan 0.000 0.496 47 A N -0.234 122.488 122.820 -0.164 0.000 2.567 47 A HA 0.707 5.027 4.320 -0.000 0.000 0.289 47 A C -1.611 175.880 177.584 -0.155 0.000 1.177 47 A CA -0.571 51.357 52.037 -0.181 0.000 0.694 47 A CB 1.139 20.032 19.000 -0.179 0.000 1.292 47 A HN 0.037 nan 8.150 nan 0.000 0.425 48 L N 0.088 121.243 121.223 -0.114 0.000 2.381 48 L HA 0.686 5.026 4.340 -0.000 0.000 0.268 48 L C -0.809 176.069 176.870 0.013 0.000 0.997 48 L CA -0.663 54.127 54.840 -0.085 0.000 0.818 48 L CB 2.182 44.176 42.059 -0.108 0.000 1.310 48 L HN 0.788 nan 8.230 nan 0.000 0.416 49 E N 2.776 123.004 120.200 0.048 0.000 2.165 49 E HA 0.667 5.016 4.350 -0.000 0.000 0.266 49 E C -1.667 174.986 176.600 0.089 0.000 0.889 49 E CA -0.244 56.273 56.400 0.196 0.000 0.756 49 E CB 1.427 31.339 29.700 0.354 0.000 1.131 49 E HN 0.386 nan 8.360 nan 0.000 0.411 50 L N 3.196 124.449 121.223 0.049 0.000 2.409 50 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 50 L C 0.353 177.185 176.870 -0.062 0.000 0.980 50 L CA -1.213 53.517 54.840 -0.185 0.000 0.826 50 L CB 2.348 44.317 42.059 -0.150 0.000 1.268 50 L HN 0.630 nan 8.230 nan 0.000 0.407 51 G N 2.210 110.886 108.800 -0.207 0.000 2.332 51 G HA2 0.521 4.481 3.960 -0.000 0.000 0.310 51 G HA3 0.521 4.481 3.960 -0.000 0.000 0.310 51 G C -0.562 174.336 174.900 -0.002 0.000 1.123 51 G CA -0.374 44.798 45.100 0.120 0.000 0.873 51 G HN 0.277 nan 8.290 nan 0.000 0.460 52 V N 4.775 124.712 119.914 0.038 0.000 2.432 52 V HA 0.187 4.306 4.120 -0.000 0.000 0.271 52 V C -1.758 174.373 176.094 0.061 0.000 1.046 52 V CA -1.347 60.949 62.300 -0.008 0.000 0.945 52 V CB 1.498 33.311 31.823 -0.016 0.000 0.992 52 V HN 0.585 nan 8.190 nan 0.000 0.471 53 P HA 0.019 nan 4.420 nan 0.000 0.258 53 P C -0.933 176.478 177.300 0.184 0.000 1.172 53 P CA 0.423 63.408 63.100 -0.192 0.000 0.762 53 P CB 0.011 31.213 31.700 -0.830 0.000 0.764 54 F N 2.556 122.622 119.950 0.194 0.000 2.532 54 F HA 0.301 4.828 4.527 -0.000 0.000 0.321 54 F C 1.470 177.460 175.800 0.316 0.000 1.089 54 F CA -0.860 57.304 58.000 0.274 0.000 0.926 54 F CB 1.531 40.586 39.000 0.092 0.000 1.168 54 F HN 0.284 nan 8.300 nan 0.000 0.459 55 S N 1.310 116.697 115.700 -0.521 0.000 2.382 55 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 55 S C 0.024 174.242 174.600 -0.637 0.000 1.027 55 S CA 1.473 59.308 58.200 -0.609 0.000 0.991 55 S CB -0.459 62.339 63.200 -0.671 0.000 0.823 55 S HN 0.657 nan 8.310 nan 0.000 0.469 56 D N 2.284 122.018 120.400 -1.110 0.000 2.443 56 D HA 0.312 4.951 4.640 -0.000 0.000 0.281 56 D C -2.920 173.142 176.300 -0.398 0.000 1.210 56 D CA -1.210 52.435 54.000 -0.590 0.000 0.875 56 D CB 1.384 41.907 40.800 -0.461 0.000 1.125 56 D HN 0.254 nan 8.370 nan 0.000 0.503 57 P HA 0.059 nan 4.420 nan 0.000 0.252 57 P C 0.859 178.035 177.300 -0.207 0.000 1.727 57 P CA -0.461 62.336 63.100 -0.504 0.000 1.134 57 P CB 0.301 31.945 31.700 -0.094 0.000 1.876 58 L N 0.224 121.344 121.223 -0.172 0.000 2.450 58 L HA 0.087 4.427 4.340 -0.000 0.000 0.224 58 L C 1.683 178.649 176.870 0.160 0.000 1.149 58 L CA 1.668 56.538 54.840 0.051 0.000 0.816 58 L CB -1.406 40.706 42.059 0.088 0.000 0.932 58 L HN 0.154 nan 8.230 nan 0.000 0.449 59 A N -1.826 121.176 122.820 0.304 0.000 2.430 59 A HA 0.247 4.566 4.320 -0.000 0.000 0.243 59 A C 0.237 177.902 177.584 0.136 0.000 1.254 59 A CA -0.276 51.911 52.037 0.251 0.000 0.914 59 A CB -0.247 18.912 19.000 0.266 0.000 0.998 59 A HN 0.396 nan 8.150 nan 0.000 0.515 60 D N -0.095 120.362 120.400 0.096 0.000 2.362 60 D HA 0.461 5.100 4.640 -0.000 0.000 0.247 60 D C 0.350 176.637 176.300 -0.023 0.000 1.050 60 D CA 0.026 54.022 54.000 -0.007 0.000 0.839 60 D CB 2.012 42.839 40.800 0.043 0.000 1.283 60 D HN 0.199 nan 8.370 nan 0.000 0.477 61 G N 1.354 110.114 108.800 -0.067 0.000 2.588 61 G HA2 0.218 4.178 3.960 -0.000 0.000 0.278 61 G HA3 0.218 4.178 3.960 -0.000 0.000 0.278 61 G C -1.669 173.217 174.900 -0.024 0.000 1.307 61 G CA -0.780 44.295 45.100 -0.042 0.000 1.016 61 G HN 0.211 nan 8.290 nan 0.000 0.503 62 P HA -0.089 nan 4.420 nan 0.000 0.216 62 P C 2.020 179.321 177.300 0.001 0.000 1.150 62 P CA 1.827 64.924 63.100 -0.006 0.000 0.843 62 P CB 0.012 31.708 31.700 -0.007 0.000 0.787 63 T N -0.297 114.254 114.554 -0.005 0.000 2.643 63 T HA -0.124 4.225 4.350 -0.000 0.000 0.264 63 T C 1.789 176.506 174.700 0.029 0.000 1.045 63 T CA 1.286 63.389 62.100 0.005 0.000 1.155 63 T CB -0.940 67.927 68.868 -0.003 0.000 0.863 63 T HN 0.097 nan 8.240 nan 0.000 0.420 64 I N 0.895 121.486 120.570 0.035 0.000 2.439 64 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 64 I C 2.795 178.962 176.117 0.082 0.000 1.139 64 I CA 0.973 62.326 61.300 0.088 0.000 1.438 64 I CB -0.465 37.590 38.000 0.092 0.000 1.085 64 I HN 0.296 nan 8.210 nan 0.000 0.427 65 Q N 0.816 120.645 119.800 0.049 0.000 2.045 65 Q HA -0.230 4.109 4.340 -0.000 0.000 0.206 65 Q C 1.982 178.014 176.000 0.053 0.000 0.991 65 Q CA 1.716 57.546 55.803 0.045 0.000 0.851 65 Q CB -0.187 28.561 28.738 0.018 0.000 0.911 65 Q HN 0.507 nan 8.270 nan 0.000 0.418 66 N N 0.042 118.765 118.700 0.038 0.000 2.244 66 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 66 N C 1.574 177.106 175.510 0.037 0.000 1.016 66 N CA 1.114 54.185 53.050 0.035 0.000 0.866 66 N CB -0.195 38.304 38.487 0.020 0.000 0.980 66 N HN 0.237 nan 8.380 nan 0.000 0.430 67 A N 1.811 124.656 122.820 0.042 0.000 1.877 67 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 67 A C 2.075 179.663 177.584 0.007 0.000 1.186 67 A CA 1.201 53.255 52.037 0.029 0.000 0.620 67 A CB -0.581 18.453 19.000 0.057 0.000 0.822 67 A HN 0.319 nan 8.150 nan 0.000 0.443 68 N N -0.002 118.720 118.700 0.037 0.000 2.104 68 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 68 N C 1.783 177.331 175.510 0.064 0.000 1.024 68 N CA 1.624 54.677 53.050 0.005 0.000 0.853 68 N CB -0.338 38.221 38.487 0.120 0.000 1.008 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 L N 1.175 122.485 121.223 0.145 0.000 2.017 69 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 69 L C 2.630 179.574 176.870 0.124 0.000 1.073 69 L CA 1.175 56.126 54.840 0.185 0.000 0.745 69 L CB -0.387 41.733 42.059 0.103 0.000 0.894 69 L HN 0.135 nan 8.230 nan 0.000 0.432 70 R N -0.034 120.496 120.500 0.051 0.000 2.083 70 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 70 R C 2.426 178.725 176.300 -0.001 0.000 1.137 70 R CA 1.502 57.615 56.100 0.022 0.000 0.951 70 R CB -0.623 29.678 30.300 0.002 0.000 0.851 70 R HN 0.379 nan 8.270 nan 0.000 0.434 71 A N 0.772 123.551 122.820 -0.067 0.000 1.908 71 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 71 A C 1.909 179.417 177.584 -0.128 0.000 1.181 71 A CA 1.360 53.307 52.037 -0.149 0.000 0.627 71 A CB -0.604 18.228 19.000 -0.280 0.000 0.818 71 A HN 0.204 nan 8.150 nan 0.000 0.445 72 F N 0.041 119.994 119.950 0.005 0.000 2.234 72 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 72 F C 2.745 178.544 175.800 -0.002 0.000 1.087 72 F CA 0.484 58.485 58.000 0.002 0.000 1.340 72 F CB -0.716 38.279 39.000 -0.008 0.000 1.031 72 F HN 0.263 nan 8.300 nan 0.000 0.500 73 A N -0.128 122.793 122.820 0.168 0.000 1.933 73 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 73 A C 2.282 179.904 177.584 0.062 0.000 1.175 73 A CA 1.527 53.619 52.037 0.092 0.000 0.628 73 A CB -1.189 17.847 19.000 0.060 0.000 0.814 73 A HN 0.243 nan 8.150 nan 0.000 0.444 74 A N -1.498 121.349 122.820 0.043 0.000 2.235 74 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 74 A C 1.729 179.334 177.584 0.034 0.000 1.172 74 A CA 1.168 53.219 52.037 0.024 0.000 0.786 74 A CB -1.178 17.822 19.000 -0.002 0.000 0.804 74 A HN 1.928 nan 8.150 nan 0.000 0.479 75 G N -1.109 107.734 108.800 0.071 0.000 2.176 75 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 75 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 75 G C 0.114 175.061 174.900 0.078 0.000 1.024 75 G CA 0.169 45.325 45.100 0.093 0.000 0.755 75 G HN 0.785 nan 8.290 nan 0.000 0.507 76 V N 1.907 121.838 119.914 0.028 0.000 2.479 76 V HA 0.505 4.625 4.120 -0.000 0.000 0.281 76 V C 1.223 177.319 176.094 0.004 0.000 1.031 76 V CA 0.628 62.911 62.300 -0.028 0.000 1.038 76 V CB 0.733 32.485 31.823 -0.118 0.000 0.981 76 V HN 0.766 nan 8.190 nan 0.000 0.478 77 T N 3.219 117.802 114.554 0.049 0.000 2.952 77 T HA 0.459 4.809 4.350 -0.000 0.000 0.286 77 T C -1.879 172.867 174.700 0.077 0.000 1.024 77 T CA -2.188 59.974 62.100 0.103 0.000 1.029 77 T CB 1.947 70.884 68.868 0.115 0.000 1.094 77 T HN 0.346 nan 8.240 nan 0.000 0.515 78 P HA -0.032 nan 4.420 nan 0.000 0.218 78 P C 1.559 178.979 177.300 0.199 0.000 1.148 78 P CA 1.365 64.543 63.100 0.130 0.000 0.822 78 P CB -0.254 31.578 31.700 0.221 0.000 0.784 79 A N -0.393 122.547 122.820 0.200 0.000 1.898 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 79 A C 2.234 179.913 177.584 0.158 0.000 1.181 79 A CA 1.513 53.674 52.037 0.208 0.000 0.620 79 A CB -1.231 17.846 19.000 0.128 0.000 0.819 79 A HN 0.188 nan 8.150 nan 0.000 0.442 80 Q N -1.104 118.752 119.800 0.093 0.000 2.167 80 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 80 Q C 2.247 178.261 176.000 0.023 0.000 0.970 80 Q CA 1.475 57.309 55.803 0.051 0.000 0.855 80 Q CB -0.446 28.308 28.738 0.027 0.000 0.911 80 Q HN 0.756 nan 8.270 nan 0.000 0.438 81 C N -0.188 119.103 119.300 -0.014 0.000 2.429 81 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 81 C C 2.257 177.168 174.990 -0.132 0.000 1.262 81 C CA 0.533 59.482 59.018 -0.114 0.000 1.733 81 C CB -0.989 26.628 27.740 -0.204 0.000 2.010 81 C HN 0.450 nan 8.230 nan 0.000 0.483 82 F N 1.186 121.125 119.950 -0.018 0.000 2.234 82 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 82 F C 2.351 178.132 175.800 -0.032 0.000 1.087 82 F CA 1.549 59.526 58.000 -0.038 0.000 1.340 82 F CB -0.684 38.284 39.000 -0.053 0.000 1.031 82 F HN 0.357 nan 8.300 nan 0.000 0.500 83 E N -0.333 119.958 120.200 0.152 0.000 2.077 83 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 83 E C 2.250 178.876 176.600 0.043 0.000 0.989 83 E CA 1.378 57.825 56.400 0.079 0.000 0.800 83 E CB -0.225 29.508 29.700 0.056 0.000 0.746 83 E HN 0.399 nan 8.360 nan 0.000 0.452 84 M N 0.329 119.940 119.600 0.019 0.000 2.086 84 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 84 M C 2.302 178.601 176.300 -0.002 0.000 1.067 84 M CA 1.349 56.646 55.300 -0.005 0.000 1.116 84 M CB -0.257 32.322 32.600 -0.036 0.000 1.348 84 M HN 0.133 nan 8.290 nan 0.000 0.407 85 L N -0.218 121.001 121.223 -0.007 0.000 2.042 85 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 85 L C 2.838 179.727 176.870 0.032 0.000 1.076 85 L CA 1.235 56.075 54.840 -0.000 0.000 0.749 85 L CB -0.900 41.152 42.059 -0.011 0.000 0.893 85 L HN 0.315 nan 8.230 nan 0.000 0.432 86 A N 0.175 123.025 122.820 0.051 0.000 1.908 86 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 86 A C 2.239 179.840 177.584 0.028 0.000 1.181 86 A CA 1.607 53.669 52.037 0.041 0.000 0.627 86 A CB -0.741 18.284 19.000 0.041 0.000 0.818 86 A HN 0.372 nan 8.150 nan 0.000 0.445 87 L N -0.731 120.507 121.223 0.025 0.000 2.056 87 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 87 L C 2.470 179.363 176.870 0.038 0.000 1.078 87 L CA 1.172 56.024 54.840 0.020 0.000 0.749 87 L CB -0.530 41.539 42.059 0.016 0.000 0.901 87 L HN 0.369 nan 8.230 nan 0.000 0.433 88 I N -0.382 120.221 120.570 0.054 0.000 2.179 88 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 88 I C 2.806 179.009 176.117 0.144 0.000 1.088 88 I CA 1.112 62.481 61.300 0.116 0.000 1.357 88 I CB -0.247 37.782 38.000 0.048 0.000 1.051 88 I HN 0.177 nan 8.210 nan 0.000 0.409 89 R N 1.208 121.750 120.500 0.069 0.000 2.096 89 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 89 R C 2.126 178.444 176.300 0.030 0.000 1.127 89 R CA 1.605 57.736 56.100 0.052 0.000 0.968 89 R CB -0.341 29.977 30.300 0.031 0.000 0.861 89 R HN 0.366 nan 8.270 nan 0.000 0.440 90 E N -0.273 119.935 120.200 0.013 0.000 2.204 90 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 90 E C 1.239 177.802 176.600 -0.062 0.000 0.989 90 E CA 1.076 57.466 56.400 -0.017 0.000 0.824 90 E CB 0.188 29.880 29.700 -0.013 0.000 0.756 90 E HN 0.278 nan 8.360 nan 0.000 0.477 91 K N -0.920 119.419 120.400 -0.102 0.000 2.284 91 K HA 0.062 4.381 4.320 -0.000 0.000 0.198 91 K C 0.030 176.319 176.600 -0.518 0.000 1.048 91 K CA 0.440 56.537 56.287 -0.316 0.000 0.987 91 K CB 0.506 32.768 32.500 -0.396 0.000 0.800 91 K HN 0.087 nan 8.250 nan 0.000 0.486 92 H N 0.261 119.317 119.070 -0.024 0.000 2.716 92 H HA 0.134 4.689 4.556 -0.000 0.000 0.260 92 H C -2.207 173.100 175.328 -0.035 0.000 1.280 92 H CA -1.738 54.292 56.048 -0.031 0.000 1.506 92 H CB 1.338 31.078 29.762 -0.038 0.000 1.514 92 H HN 0.020 nan 8.280 nan 0.000 0.502 93 P HA -0.098 nan 4.420 nan 0.000 0.223 93 P C 1.290 178.592 177.300 0.003 0.000 1.151 93 P CA 1.058 64.166 63.100 0.013 0.000 0.787 93 P CB 0.293 31.990 31.700 -0.004 0.000 0.788 94 T N -4.239 110.316 114.554 0.002 0.000 2.971 94 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 94 T C 0.922 175.578 174.700 -0.074 0.000 1.022 94 T CA -0.340 61.741 62.100 -0.031 0.000 0.980 94 T CB -0.511 68.341 68.868 -0.026 0.000 1.044 94 T HN -0.011 nan 8.240 nan 0.000 0.501 95 I N 3.932 124.464 120.570 -0.063 0.000 2.598 95 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 95 I C -2.521 173.478 176.117 -0.197 0.000 1.140 95 I CA -2.633 58.591 61.300 -0.127 0.000 1.420 95 I CB 1.101 39.029 38.000 -0.120 0.000 1.387 95 I HN -0.013 nan 8.210 nan 0.000 0.553 96 P HA 0.179 nan 4.420 nan 0.000 0.268 96 P C -0.991 176.120 177.300 -0.314 0.000 1.204 96 P CA 0.327 63.106 63.100 -0.535 0.000 0.768 96 P CB 0.393 31.443 31.700 -1.084 0.000 0.842 97 I N 2.663 123.117 120.570 -0.193 0.000 2.410 97 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 97 I C 0.636 176.825 176.117 0.120 0.000 1.009 97 I CA -0.342 60.939 61.300 -0.032 0.000 1.111 97 I CB 1.979 39.963 38.000 -0.026 0.000 1.262 97 I HN 0.341 nan 8.210 nan 0.000 0.443 98 G N 6.947 115.871 108.800 0.206 0.000 2.416 98 G HA2 0.744 4.703 3.960 -0.000 0.000 0.329 98 G HA3 0.744 4.703 3.960 -0.000 0.000 0.329 98 G C -0.953 174.067 174.900 0.199 0.000 1.173 98 G CA -0.539 44.746 45.100 0.308 0.000 0.929 98 G HN 0.396 nan 8.290 nan 0.000 0.475 99 L N 2.196 123.524 121.223 0.174 0.000 2.317 99 L HA 0.434 4.773 4.340 -0.000 0.000 0.281 99 L C -0.281 176.668 176.870 0.132 0.000 1.024 99 L CA -1.027 53.886 54.840 0.122 0.000 0.810 99 L CB 2.027 44.136 42.059 0.084 0.000 1.240 99 L HN 0.199 nan 8.230 nan 0.000 0.427 100 L N 4.882 126.196 121.223 0.151 0.000 2.255 100 L HA 0.439 4.778 4.340 -0.000 0.000 0.289 100 L C -0.705 176.152 176.870 -0.021 0.000 1.046 100 L CA -0.053 54.830 54.840 0.072 0.000 0.816 100 L CB 1.143 43.317 42.059 0.192 0.000 1.197 100 L HN 0.619 nan 8.230 nan 0.000 0.427 101 M N 4.880 124.383 119.600 -0.161 0.000 2.598 101 M HA 0.391 4.870 4.480 -0.000 0.000 0.317 101 M C -0.923 175.100 176.300 -0.461 0.000 1.179 101 M CA -0.556 54.614 55.300 -0.217 0.000 0.936 101 M CB 1.761 34.233 32.600 -0.213 0.000 1.713 101 M HN 0.311 nan 8.290 nan 0.000 0.460 102 Y N -0.509 119.575 120.300 -0.360 0.000 2.419 102 Y HA 0.492 5.041 4.550 -0.000 0.000 0.328 102 Y C 1.322 176.921 175.900 -0.502 0.000 1.162 102 Y CA -0.268 57.545 58.100 -0.478 0.000 1.174 102 Y CB 1.369 39.378 38.460 -0.752 0.000 1.228 102 Y HN 0.863 nan 8.280 nan 0.000 0.473 103 A N 1.570 124.249 122.820 -0.233 0.000 1.940 103 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 103 A C 1.909 179.463 177.584 -0.049 0.000 1.176 103 A CA 2.282 54.219 52.037 -0.166 0.000 0.631 103 A CB -0.633 18.274 19.000 -0.154 0.000 0.814 103 A HN 0.896 nan 8.150 nan 0.000 0.446 104 N N -0.103 118.535 118.700 -0.104 0.000 2.223 104 N HA -0.055 4.684 4.740 -0.000 0.000 0.185 104 N C 1.453 176.975 175.510 0.020 0.000 1.016 104 N CA 1.221 54.303 53.050 0.053 0.000 0.863 104 N CB -0.369 38.218 38.487 0.166 0.000 0.983 104 N HN 0.508 nan 8.380 nan 0.000 0.429 105 L N -0.841 120.274 121.223 -0.179 0.000 2.217 105 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 105 L C 1.839 178.554 176.870 -0.259 0.000 1.107 105 L CA 0.409 55.175 54.840 -0.124 0.000 0.783 105 L CB -0.127 41.851 42.059 -0.134 0.000 0.919 105 L HN 0.066 nan 8.230 nan 0.000 0.442 106 V N -1.051 118.610 119.914 -0.422 0.000 2.446 106 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 106 V C 2.062 178.095 176.094 -0.103 0.000 1.039 106 V CA 1.303 63.192 62.300 -0.686 0.000 1.045 106 V CB -0.397 31.109 31.823 -0.528 0.000 0.681 106 V HN 0.319 nan 8.190 nan 0.000 0.459 107 F N 1.803 121.714 119.950 -0.066 0.000 2.367 107 F HA -0.030 4.496 4.527 -0.000 0.000 0.298 107 F C 2.099 177.902 175.800 0.005 0.000 1.094 107 F CA 1.247 59.243 58.000 -0.007 0.000 1.409 107 F CB -0.398 38.635 39.000 0.055 0.000 1.064 107 F HN 0.197 nan 8.300 nan 0.000 0.528 108 N N 0.970 119.665 118.700 -0.007 0.000 2.037 108 N HA -0.284 4.456 4.740 -0.000 0.000 0.196 108 N C 0.810 176.240 175.510 -0.135 0.000 1.034 108 N CA 2.350 55.371 53.050 -0.049 0.000 0.861 108 N CB -0.534 37.989 38.487 0.060 0.000 1.039 108 N HN 0.446 nan 8.380 nan 0.000 0.427 109 N N -0.898 117.758 118.700 -0.073 0.000 2.238 109 N HA 0.318 5.057 4.740 -0.000 0.000 0.222 109 N C -0.919 174.535 175.510 -0.093 0.000 1.133 109 N CA 0.221 53.231 53.050 -0.067 0.000 0.854 109 N CB 0.916 39.403 38.487 0.001 0.000 1.041 109 N HN 0.369 nan 8.380 nan 0.000 0.510 110 G N 0.656 109.352 108.800 -0.174 0.000 3.225 110 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.686 110 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.686 110 G C 0.439 175.329 174.900 -0.017 0.000 1.105 110 G CA -0.862 44.152 45.100 -0.143 0.000 0.831 110 G HN 0.124 nan 8.290 nan 0.000 0.578 111 I N 0.931 121.496 120.570 -0.008 0.000 2.208 111 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 111 I C 2.429 178.710 176.117 0.274 0.000 1.097 111 I CA 1.998 63.365 61.300 0.112 0.000 1.363 111 I CB -0.181 37.771 38.000 -0.081 0.000 1.051 111 I HN 0.723 nan 8.210 nan 0.000 0.413 112 D N 0.885 121.381 120.400 0.160 0.000 2.097 112 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 112 D C 2.212 178.561 176.300 0.081 0.000 0.989 112 D CA 1.550 55.667 54.000 0.196 0.000 0.827 112 D CB 0.033 40.928 40.800 0.158 0.000 0.966 112 D HN 0.295 nan 8.370 nan 0.000 0.456 113 A N -0.434 122.408 122.820 0.035 0.000 1.940 113 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 113 A C 2.130 179.669 177.584 -0.075 0.000 1.176 113 A CA 1.259 53.267 52.037 -0.049 0.000 0.631 113 A CB -1.147 17.832 19.000 -0.035 0.000 0.814 113 A HN 0.463 nan 8.150 nan 0.000 0.446 114 F N -0.771 119.122 119.950 -0.095 0.000 2.102 114 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 114 F C 2.035 177.732 175.800 -0.171 0.000 1.105 114 F CA 1.790 59.713 58.000 -0.127 0.000 1.239 114 F CB -0.335 38.598 39.000 -0.111 0.000 0.991 114 F HN 0.293 nan 8.300 nan 0.000 0.474 115 Y N -0.020 120.252 120.300 -0.046 0.000 2.373 115 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 115 Y C 2.512 178.163 175.900 -0.415 0.000 1.129 115 Y CA 0.910 58.929 58.100 -0.136 0.000 1.226 115 Y CB -1.000 37.532 38.460 0.121 0.000 1.000 115 Y HN 0.163 nan 8.280 nan 0.000 0.549 116 A N 0.142 122.599 122.820 -0.605 0.000 1.933 116 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 116 A C 2.174 179.550 177.584 -0.347 0.000 1.175 116 A CA 1.868 53.500 52.037 -0.674 0.000 0.628 116 A CB -0.508 18.152 19.000 -0.567 0.000 0.814 116 A HN 0.339 nan 8.150 nan 0.000 0.444 117 R N -0.513 119.732 120.500 -0.425 0.000 2.092 117 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 117 R C 2.006 178.042 176.300 -0.440 0.000 1.119 117 R CA 1.926 57.699 56.100 -0.544 0.000 0.970 117 R CB -1.262 28.495 30.300 -0.905 0.000 0.864 117 R HN 0.524 nan 8.270 nan 0.000 0.440 118 C N 0.406 119.497 119.300 -0.348 0.000 2.413 118 C HA -0.083 4.376 4.460 -0.000 0.000 0.276 118 C C 2.488 177.475 174.990 -0.005 0.000 1.248 118 C CA 1.215 60.186 59.018 -0.077 0.000 1.742 118 C CB -0.804 26.861 27.740 -0.124 0.000 2.017 118 C HN 0.659 nan 8.230 nan 0.000 0.481 119 E N 0.284 120.478 120.200 -0.010 0.000 2.031 119 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 119 E C 2.295 178.901 176.600 0.010 0.000 0.994 119 E CA 1.203 57.629 56.400 0.044 0.000 0.800 119 E CB -0.376 29.381 29.700 0.095 0.000 0.752 119 E HN 0.631 nan 8.360 nan 0.000 0.447 120 Q N 0.381 120.156 119.800 -0.043 0.000 2.112 120 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 120 Q C 2.231 178.215 176.000 -0.026 0.000 0.987 120 Q CA 2.329 58.102 55.803 -0.050 0.000 0.858 120 Q CB -0.032 28.640 28.738 -0.109 0.000 0.905 120 Q HN 0.414 nan 8.270 nan 0.000 0.420 121 V N -4.086 115.822 119.914 -0.011 0.000 3.541 121 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 121 V C 1.036 177.157 176.094 0.045 0.000 1.213 121 V CA 0.938 63.262 62.300 0.039 0.000 1.149 121 V CB 0.047 31.945 31.823 0.125 0.000 0.822 121 V HN 0.431 nan 8.190 nan 0.000 0.462 122 G N -0.054 108.770 108.800 0.041 0.000 2.140 122 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.211 122 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.211 122 G C -0.078 174.850 174.900 0.047 0.000 1.013 122 G CA -0.042 45.082 45.100 0.040 0.000 0.705 122 G HN 0.693 nan 8.290 nan 0.000 0.508 123 V N 0.622 120.576 119.914 0.066 0.000 2.686 123 V HA 0.284 4.403 4.120 -0.000 0.000 0.295 123 V C 1.136 177.302 176.094 0.119 0.000 1.055 123 V CA 0.516 62.865 62.300 0.082 0.000 1.050 123 V CB 1.443 33.318 31.823 0.086 0.000 0.984 123 V HN 0.345 nan 8.190 nan 0.000 0.482 124 D N 1.341 121.831 120.400 0.149 0.000 2.379 124 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 124 D C 0.719 177.244 176.300 0.375 0.000 1.006 124 D CA 0.810 54.947 54.000 0.228 0.000 0.893 124 D CB 0.863 41.730 40.800 0.112 0.000 1.019 124 D HN 0.657 nan 8.370 nan 0.000 0.503 125 S N -0.338 115.594 115.700 0.387 0.000 2.579 125 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 125 S C -1.050 173.707 174.600 0.262 0.000 1.141 125 S CA -0.734 57.662 58.200 0.327 0.000 0.843 125 S CB 2.602 65.989 63.200 0.311 0.000 1.122 125 S HN -0.164 nan 8.310 nan 0.000 0.468 126 V N 2.060 122.112 119.914 0.229 0.000 2.623 126 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 126 V C -0.947 175.189 176.094 0.070 0.000 1.054 126 V CA -0.659 61.763 62.300 0.202 0.000 0.882 126 V CB 1.630 33.656 31.823 0.338 0.000 1.002 126 V HN 0.938 nan 8.190 nan 0.000 0.424 127 L N 5.779 126.998 121.223 -0.007 0.000 2.298 127 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 127 L C -0.908 175.828 176.870 -0.222 0.000 1.013 127 L CA -0.533 54.217 54.840 -0.149 0.000 0.824 127 L CB 1.613 43.594 42.059 -0.130 0.000 1.221 127 L HN 0.497 nan 8.230 nan 0.000 0.418 128 V N 5.758 125.484 119.914 -0.313 0.000 2.318 128 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 128 V C 1.147 176.969 176.094 -0.454 0.000 1.030 128 V CA 0.097 62.154 62.300 -0.406 0.000 0.844 128 V CB 0.808 32.338 31.823 -0.487 0.000 1.015 128 V HN 0.989 nan 8.190 nan 0.000 0.460 129 A N 4.007 126.509 122.820 -0.531 0.000 1.972 129 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 129 A C 1.467 178.865 177.584 -0.310 0.000 1.169 129 A CA 1.720 53.468 52.037 -0.481 0.000 0.635 129 A CB -0.197 18.378 19.000 -0.710 0.000 0.810 129 A HN 0.894 nan 8.150 nan 0.000 0.446 130 D N -0.908 119.330 120.400 -0.270 0.000 2.525 130 D HA 0.242 4.882 4.640 -0.000 0.000 0.229 130 D C -0.418 175.751 176.300 -0.218 0.000 1.202 130 D CA -0.161 53.753 54.000 -0.144 0.000 0.828 130 D CB -0.142 40.661 40.800 0.005 0.000 1.008 130 D HN 0.056 nan 8.370 nan 0.000 0.493 131 V N 2.727 122.443 119.914 -0.330 0.000 2.304 131 V HA 0.325 4.444 4.120 -0.000 0.000 0.278 131 V C -2.043 173.896 176.094 -0.257 0.000 1.018 131 V CA -1.283 60.793 62.300 -0.373 0.000 0.814 131 V CB 1.720 33.097 31.823 -0.743 0.000 1.021 131 V HN 0.105 nan 8.190 nan 0.000 0.440 132 P HA 0.197 nan 4.420 nan 0.000 0.277 132 P C 1.266 178.593 177.300 0.045 0.000 1.271 132 P CA -0.216 62.858 63.100 -0.043 0.000 0.795 132 P CB 1.417 33.105 31.700 -0.021 0.000 1.101 133 V N -1.338 118.676 119.914 0.167 0.000 2.568 133 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 133 V C 1.856 178.047 176.094 0.160 0.000 1.072 133 V CA 1.999 64.476 62.300 0.295 0.000 1.084 133 V CB -1.572 30.435 31.823 0.306 0.000 0.676 133 V HN 0.367 nan 8.190 nan 0.000 0.469 134 E N 0.636 120.893 120.200 0.095 0.000 2.153 134 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 134 E C 2.044 178.673 176.600 0.048 0.000 0.988 134 E CA 1.539 57.976 56.400 0.061 0.000 0.811 134 E CB -0.145 29.578 29.700 0.038 0.000 0.746 134 E HN 0.712 nan 8.360 nan 0.000 0.466 135 E N -0.686 119.539 120.200 0.042 0.000 2.501 135 E HA 0.076 4.426 4.350 -0.000 0.000 0.201 135 E C 1.307 177.985 176.600 0.129 0.000 1.016 135 E CA 0.292 56.728 56.400 0.059 0.000 0.920 135 E CB 0.719 30.430 29.700 0.019 0.000 1.023 135 E HN 0.218 nan 8.360 nan 0.000 0.474 136 S N 0.245 116.011 115.700 0.110 0.000 2.489 136 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 136 S C 2.148 176.872 174.600 0.205 0.000 0.995 136 S CA 0.596 58.892 58.200 0.161 0.000 0.934 136 S CB 0.073 63.413 63.200 0.235 0.000 0.771 136 S HN 0.186 nan 8.310 nan 0.000 0.522 137 A N 3.487 126.358 122.820 0.086 0.000 1.869 137 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 137 A C 0.159 177.752 177.584 0.015 0.000 1.203 137 A CA 1.957 53.992 52.037 -0.004 0.000 0.638 137 A CB -1.971 17.009 19.000 -0.035 0.000 0.831 137 A HN 0.578 nan 8.150 nan 0.000 0.450 138 P HA -0.043 nan 4.420 nan 0.000 0.221 138 P C 0.987 178.192 177.300 -0.159 0.000 1.150 138 P CA 0.835 63.870 63.100 -0.108 0.000 0.800 138 P CB -0.160 31.416 31.700 -0.207 0.000 0.787 139 F N 0.820 120.768 119.950 -0.004 0.000 2.128 139 F HA -0.095 4.432 4.527 -0.001 0.000 0.295 139 F C 2.589 178.270 175.800 -0.200 0.000 1.100 139 F CA 1.240 59.228 58.000 -0.019 0.000 1.260 139 F CB -0.881 38.141 39.000 0.037 0.000 1.009 139 F HN -0.139 nan 8.300 nan 0.000 0.476 140 R N 0.541 121.093 120.500 0.087 0.000 2.115 140 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 140 R C 1.750 178.014 176.300 -0.060 0.000 1.100 140 R CA 1.308 57.426 56.100 0.030 0.000 0.980 140 R CB -0.860 29.544 30.300 0.174 0.000 0.875 140 R HN 0.308 nan 8.270 nan 0.000 0.445 141 Q N 0.984 120.741 119.800 -0.072 0.000 2.079 141 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 141 Q C 2.329 178.260 176.000 -0.115 0.000 0.974 141 Q CA 1.750 57.505 55.803 -0.081 0.000 0.840 141 Q CB -0.109 28.590 28.738 -0.065 0.000 0.898 141 Q HN 0.534 nan 8.270 nan 0.000 0.430 142 A N 0.990 123.709 122.820 -0.168 0.000 1.930 142 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 142 A C 2.278 179.713 177.584 -0.249 0.000 1.175 142 A CA 1.394 53.346 52.037 -0.142 0.000 0.627 142 A CB -0.794 18.155 19.000 -0.085 0.000 0.815 142 A HN 0.383 nan 8.150 nan 0.000 0.443 143 A N 0.087 122.525 122.820 -0.637 0.000 1.865 143 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 143 A C 2.169 179.714 177.584 -0.064 0.000 1.191 143 A CA 1.656 53.432 52.037 -0.433 0.000 0.623 143 A CB -0.762 18.044 19.000 -0.322 0.000 0.826 143 A HN 0.473 nan 8.150 nan 0.000 0.444 144 L N -1.236 119.948 121.223 -0.065 0.000 2.083 144 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 144 L C 2.823 179.663 176.870 -0.049 0.000 1.083 144 L CA 1.339 56.169 54.840 -0.018 0.000 0.752 144 L CB -0.483 41.569 42.059 -0.012 0.000 0.899 144 L HN 0.355 nan 8.230 nan 0.000 0.433 145 R N -0.667 119.760 120.500 -0.121 0.000 2.152 145 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 145 R C 0.928 176.993 176.300 -0.392 0.000 1.117 145 R CA 1.133 57.072 56.100 -0.268 0.000 0.981 145 R CB -0.204 29.869 30.300 -0.378 0.000 0.870 145 R HN 0.505 nan 8.270 nan 0.000 0.451 146 H N -0.209 118.875 119.070 0.025 0.000 2.486 146 H HA 0.238 4.793 4.556 -0.000 0.000 0.284 146 H C -0.355 175.016 175.328 0.072 0.000 1.103 146 H CA -0.425 55.657 56.048 0.056 0.000 1.089 146 H CB 0.232 30.052 29.762 0.096 0.000 1.603 146 H HN 0.114 nan 8.280 nan 0.000 0.557 147 N N 1.123 119.890 118.700 0.111 0.000 2.721 147 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 147 N C -0.834 174.769 175.510 0.155 0.000 1.072 147 N CA 0.590 53.706 53.050 0.111 0.000 0.710 147 N CB -0.957 37.587 38.487 0.095 0.000 0.993 147 N HN 0.373 nan 8.380 nan 0.000 0.547 148 I N 0.253 120.932 120.570 0.182 0.000 2.412 148 I HA 0.392 4.561 4.170 -0.000 0.000 0.296 148 I C 0.986 177.217 176.117 0.190 0.000 0.987 148 I CA -1.134 60.304 61.300 0.231 0.000 1.180 148 I CB 1.428 39.648 38.000 0.366 0.000 1.340 148 I HN 0.077 nan 8.210 nan 0.000 0.455 149 A N 9.083 132.025 122.820 0.204 0.000 2.451 149 A HA 0.517 4.836 4.320 -0.000 0.000 0.266 149 A C -2.322 175.336 177.584 0.124 0.000 1.119 149 A CA -0.990 51.135 52.037 0.147 0.000 0.786 149 A CB -0.526 18.545 19.000 0.118 0.000 1.061 149 A HN 0.411 nan 8.150 nan 0.000 0.503 150 P HA 0.296 nan 4.420 nan 0.000 0.287 150 P C -0.651 176.639 177.300 -0.015 0.000 1.281 150 P CA -0.211 62.928 63.100 0.064 0.000 0.781 150 P CB 0.890 32.669 31.700 0.131 0.000 0.903 151 I N 4.601 125.048 120.570 -0.204 0.000 2.342 151 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 151 I C 0.408 176.299 176.117 -0.376 0.000 1.010 151 I CA -0.548 60.582 61.300 -0.285 0.000 1.308 151 I CB -0.588 37.167 38.000 -0.409 0.000 1.400 151 I HN 0.245 nan 8.210 nan 0.000 0.488 152 F N 5.805 125.683 119.950 -0.121 0.000 2.492 152 F HA 0.515 5.042 4.527 -0.000 0.000 0.327 152 F C 0.260 176.033 175.800 -0.045 0.000 1.079 152 F CA -0.854 57.106 58.000 -0.067 0.000 0.967 152 F CB 1.660 40.654 39.000 -0.011 0.000 1.169 152 F HN 0.162 nan 8.300 nan 0.000 0.472 153 I N 2.221 122.855 120.570 0.107 0.000 2.331 153 I HA 0.202 4.371 4.170 -0.000 0.000 0.292 153 I C -0.537 175.623 176.117 0.071 0.000 0.998 153 I CA -0.290 61.042 61.300 0.053 0.000 1.267 153 I CB 1.313 39.255 38.000 -0.097 0.000 1.386 153 I HN 0.533 nan 8.210 nan 0.000 0.476 154 C N 10.001 129.344 119.300 0.072 0.000 2.203 154 C HA 0.616 5.076 4.460 -0.000 0.000 0.325 154 C C -2.231 172.759 174.990 0.000 0.000 1.156 154 C CA -1.859 57.177 59.018 0.029 0.000 1.597 154 C CB -0.493 27.257 27.740 0.017 0.000 2.148 154 C HN 0.528 nan 8.230 nan 0.000 0.472 155 P HA 0.367 nan 4.420 nan 0.000 0.278 155 P C -2.284 175.003 177.300 -0.023 0.000 1.258 155 P CA -1.513 61.564 63.100 -0.038 0.000 0.811 155 P CB 0.381 32.056 31.700 -0.042 0.000 1.063 156 P HA -0.133 nan 4.420 nan 0.000 0.218 156 P C 0.737 178.061 177.300 0.040 0.000 1.148 156 P CA 1.499 64.607 63.100 0.014 0.000 0.822 156 P CB -0.411 31.305 31.700 0.026 0.000 0.784 157 N N -0.499 118.216 118.700 0.026 0.000 2.413 157 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 157 N C 0.078 175.607 175.510 0.030 0.000 1.206 157 N CA -0.219 52.851 53.050 0.033 0.000 0.832 157 N CB -0.898 37.602 38.487 0.021 0.000 1.037 157 N HN -0.040 nan 8.380 nan 0.000 0.467 158 A N 0.780 123.617 122.820 0.027 0.000 2.450 158 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 158 A C 0.103 177.710 177.584 0.038 0.000 1.096 158 A CA -0.530 51.520 52.037 0.021 0.000 0.778 158 A CB 0.090 19.094 19.000 0.007 0.000 1.031 158 A HN 0.570 nan 8.150 nan 0.000 0.494 159 D N 0.966 121.382 120.400 0.027 0.000 2.529 159 D HA 0.240 4.880 4.640 -0.000 0.000 0.273 159 D C 0.434 176.749 176.300 0.024 0.000 1.197 159 D CA -0.367 53.651 54.000 0.031 0.000 1.070 159 D CB 0.279 41.090 40.800 0.017 0.000 1.134 159 D HN 0.399 nan 8.370 nan 0.000 0.590 160 D N -1.370 119.045 120.400 0.025 0.000 2.178 160 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 160 D C 0.967 177.224 176.300 -0.072 0.000 0.974 160 D CA 1.014 55.027 54.000 0.021 0.000 0.841 160 D CB 0.068 40.890 40.800 0.036 0.000 0.953 160 D HN 0.313 nan 8.370 nan 0.000 0.478 161 D N -0.573 119.785 120.400 -0.070 0.000 2.144 161 D HA -0.120 4.519 4.640 -0.000 0.000 0.199 161 D C 1.834 178.062 176.300 -0.120 0.000 0.984 161 D CA 0.415 54.352 54.000 -0.106 0.000 0.834 161 D CB -0.163 40.597 40.800 -0.067 0.000 0.955 161 D HN 0.195 nan 8.370 nan 0.000 0.465 162 L N 0.042 121.222 121.223 -0.072 0.000 2.072 162 L HA -0.074 4.265 4.340 -0.000 0.000 0.205 162 L C 1.809 178.628 176.870 -0.086 0.000 1.079 162 L CA 1.153 55.956 54.840 -0.062 0.000 0.752 162 L CB -0.500 41.548 42.059 -0.018 0.000 0.906 162 L HN -0.015 nan 8.230 nan 0.000 0.436 163 L N -0.162 121.027 121.223 -0.057 0.000 2.043 163 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 163 L C 2.747 179.550 176.870 -0.112 0.000 1.075 163 L CA 1.815 56.648 54.840 -0.010 0.000 0.752 163 L CB -1.013 41.130 42.059 0.139 0.000 0.891 163 L HN 0.309 nan 8.230 nan 0.000 0.432 164 R N -1.489 118.816 120.500 -0.325 0.000 2.115 164 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 164 R C 2.171 178.218 176.300 -0.423 0.000 1.100 164 R CA 0.738 56.543 56.100 -0.492 0.000 0.980 164 R CB -0.212 29.717 30.300 -0.619 0.000 0.875 164 R HN 0.522 nan 8.270 nan 0.000 0.445 165 Q N 0.221 119.778 119.800 -0.404 0.000 2.016 165 Q HA -0.109 4.230 4.340 -0.000 0.000 0.200 165 Q C 2.242 177.840 176.000 -0.670 0.000 0.978 165 Q CA 1.505 56.939 55.803 -0.614 0.000 0.833 165 Q CB -0.052 28.482 28.738 -0.339 0.000 0.895 165 Q HN 0.131 nan 8.270 nan 0.000 0.427 166 V N 1.145 120.840 119.914 -0.366 0.000 2.380 166 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 166 V C 2.243 178.183 176.094 -0.255 0.000 1.063 166 V CA 1.913 64.039 62.300 -0.291 0.000 1.055 166 V CB -0.976 30.805 31.823 -0.069 0.000 0.657 166 V HN 0.418 nan 8.190 nan 0.000 0.455 167 A N 0.457 123.155 122.820 -0.202 0.000 1.930 167 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 167 A C 2.491 179.985 177.584 -0.150 0.000 1.175 167 A CA 2.208 54.178 52.037 -0.112 0.000 0.627 167 A CB -0.543 18.447 19.000 -0.017 0.000 0.815 167 A HN 0.688 nan 8.150 nan 0.000 0.443 168 S N -1.857 113.666 115.700 -0.295 0.000 2.421 168 S HA -0.023 4.446 4.470 -0.000 0.000 0.224 168 S C 1.818 176.316 174.600 -0.170 0.000 1.035 168 S CA 0.859 58.907 58.200 -0.253 0.000 0.953 168 S CB -0.616 62.382 63.200 -0.336 0.000 0.810 168 S HN 0.475 nan 8.310 nan 0.000 0.497 169 Y N 2.945 123.051 120.300 -0.323 0.000 2.365 169 Y HA 0.373 4.923 4.550 -0.000 0.000 0.293 169 Y C 1.914 177.652 175.900 -0.269 0.000 1.119 169 Y CA -0.673 57.173 58.100 -0.423 0.000 1.203 169 Y CB -1.245 36.657 38.460 -0.931 0.000 1.026 169 Y HN 0.366 nan 8.280 nan 0.000 0.549 170 G N 1.056 109.794 108.800 -0.103 0.000 2.527 170 G HA2 0.462 4.421 3.960 -0.000 0.000 0.248 170 G HA3 0.462 4.421 3.960 -0.000 0.000 0.248 170 G C 0.003 174.969 174.900 0.110 0.000 1.231 170 G CA -0.452 44.752 45.100 0.173 0.000 0.838 170 G HN -0.063 nan 8.290 nan 0.000 0.570 171 R N -0.449 120.116 120.500 0.109 0.000 2.855 171 R HA 0.673 5.013 4.340 -0.000 0.000 0.266 171 R C 0.896 177.195 176.300 -0.002 0.000 1.034 171 R CA 0.018 56.159 56.100 0.069 0.000 0.944 171 R CB 1.033 31.392 30.300 0.097 0.000 1.219 171 R HN 1.229 nan 8.270 nan 0.000 0.474 172 G N 0.622 109.444 108.800 0.037 0.000 5.452 172 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.310 172 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.310 172 G C -0.516 174.403 174.900 0.031 0.000 1.392 172 G CA 1.031 46.094 45.100 -0.062 0.000 0.942 172 G HN 0.729 nan 8.290 nan 0.000 0.776 173 Y N -0.949 119.243 120.300 -0.180 0.000 2.625 173 Y HA 0.765 5.315 4.550 -0.001 0.000 0.338 173 Y C -0.389 175.504 175.900 -0.011 0.000 1.123 173 Y CA -0.552 57.513 58.100 -0.058 0.000 1.046 173 Y CB 0.957 39.437 38.460 0.034 0.000 1.299 173 Y HN 0.306 nan 8.280 nan 0.000 0.464 174 T N 2.575 117.196 114.554 0.111 0.000 2.767 174 T HA 0.203 4.553 4.350 -0.000 0.000 0.284 174 T C -1.450 173.385 174.700 0.226 0.000 0.973 174 T CA -0.294 61.854 62.100 0.079 0.000 0.996 174 T CB 0.226 69.121 68.868 0.045 0.000 0.927 174 T HN 0.581 nan 8.240 nan 0.000 0.456 175 Y N 3.743 124.095 120.300 0.086 0.000 2.486 175 Y HA 0.410 4.959 4.550 -0.000 0.000 0.348 175 Y C -0.321 175.606 175.900 0.044 0.000 1.000 175 Y CA -1.030 57.163 58.100 0.154 0.000 1.253 175 Y CB 0.296 38.810 38.460 0.090 0.000 1.140 175 Y HN 0.485 nan 8.280 nan 0.000 0.526 176 L N 7.386 128.610 121.223 0.002 0.000 2.255 176 L HA 0.367 4.706 4.340 -0.000 0.000 0.289 176 L C -1.307 175.573 176.870 0.015 0.000 1.046 176 L CA -0.526 54.314 54.840 0.001 0.000 0.816 176 L CB 0.403 42.422 42.059 -0.066 0.000 1.197 176 L HN 0.582 nan 8.230 nan 0.000 0.427 177 L N 3.819 125.075 121.223 0.055 0.000 2.367 177 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 177 L C 1.351 178.206 176.870 -0.026 0.000 1.129 177 L CA 0.715 55.543 54.840 -0.020 0.000 0.839 177 L CB 1.395 43.355 42.059 -0.165 0.000 1.133 177 L HN 0.809 nan 8.230 nan 0.000 0.453 178 S N 4.245 119.958 115.700 0.021 0.000 2.428 178 S HA 0.064 4.534 4.470 -0.000 0.000 0.230 178 S C 0.258 174.892 174.600 0.057 0.000 1.014 178 S CA 0.728 58.963 58.200 0.058 0.000 0.957 178 S CB -0.127 63.150 63.200 0.128 0.000 0.784 178 S HN 0.741 nan 8.310 nan 0.000 0.499 179 R N -0.012 120.517 120.500 0.047 0.000 2.741 179 R HA 0.468 4.808 4.340 -0.000 0.000 0.276 179 R C -0.694 175.626 176.300 0.034 0.000 1.028 179 R CA -0.694 55.444 56.100 0.062 0.000 0.865 179 R CB 0.490 30.858 30.300 0.114 0.000 1.268 179 R HN 0.072 nan 8.270 nan 0.000 0.475 180 S N -0.143 115.585 115.700 0.047 0.000 2.617 180 S HA 0.707 5.177 4.470 -0.000 0.000 0.255 180 S C 0.865 175.544 174.600 0.132 0.000 1.318 180 S CA 0.354 58.584 58.200 0.051 0.000 0.978 180 S CB 0.521 63.746 63.200 0.042 0.000 0.961 180 S HN 1.612 nan 8.310 nan 0.000 0.582 181 G N -1.097 107.785 108.800 0.137 0.000 2.548 181 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 181 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 181 G C -0.310 174.766 174.900 0.295 0.000 1.308 181 G CA -0.150 45.053 45.100 0.172 0.000 0.924 181 G HN 2.118 nan 8.290 nan 0.000 0.540 182 V N -2.497 117.535 119.914 0.196 0.000 3.096 182 V HA 0.926 5.046 4.120 -0.000 0.000 0.319 182 V C 1.165 177.119 176.094 -0.234 0.000 1.103 182 V CA 0.311 62.674 62.300 0.106 0.000 1.016 182 V CB 1.195 33.038 31.823 0.034 0.000 1.090 182 V HN 2.357 nan 8.190 nan 0.000 0.449 183 T N -0.721 113.453 114.554 -0.632 0.000 2.946 183 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 183 T C 0.293 174.783 174.700 -0.350 0.000 1.063 183 T CA 0.444 62.041 62.100 -0.839 0.000 1.139 183 T CB 0.182 68.623 68.868 -0.712 0.000 0.994 183 T HN 2.328 nan 8.240 nan 0.000 0.547 184 G N 0.523 109.167 108.800 -0.261 0.000 2.299 184 G HA2 0.586 4.546 3.960 -0.000 0.000 0.312 184 G HA3 0.586 4.546 3.960 -0.000 0.000 0.312 184 G C 0.293 175.163 174.900 -0.050 0.000 1.654 184 G CA -0.182 44.853 45.100 -0.110 0.000 0.912 184 G HN 0.937 nan 8.290 nan 0.000 0.667 185 A N 1.123 123.930 122.820 -0.022 0.000 1.930 185 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 185 A C 1.858 179.455 177.584 0.022 0.000 1.175 185 A CA 2.049 54.094 52.037 0.014 0.000 0.627 185 A CB -0.235 18.772 19.000 0.012 0.000 0.815 185 A HN 0.708 nan 8.150 nan 0.000 0.443 186 E N 0.185 120.391 120.200 0.009 0.000 2.160 186 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 186 E C -0.027 176.589 176.600 0.025 0.000 0.991 186 E CA 0.698 57.107 56.400 0.015 0.000 0.810 186 E CB -0.128 29.576 29.700 0.007 0.000 0.742 186 E HN 0.500 nan 8.360 nan 0.000 0.466 187 N N 0.771 119.488 118.700 0.028 0.000 2.457 187 N HA 0.097 4.837 4.740 -0.000 0.000 0.250 187 N C -1.395 174.153 175.510 0.062 0.000 0.982 187 N CA -0.185 52.891 53.050 0.044 0.000 0.941 187 N CB 0.511 39.025 38.487 0.046 0.000 1.120 187 N HN -0.103 nan 8.380 nan 0.000 0.505 188 R N 1.227 121.765 120.500 0.063 0.000 2.368 188 R HA 0.552 4.892 4.340 -0.000 0.000 0.302 188 R C 0.552 176.899 176.300 0.077 0.000 1.002 188 R CA -0.723 55.422 56.100 0.074 0.000 0.929 188 R CB 1.350 31.689 30.300 0.064 0.000 1.073 188 R HN 0.543 nan 8.270 nan 0.000 0.464 189 G N 0.743 109.597 108.800 0.090 0.000 2.364 189 G HA2 0.368 4.328 3.960 -0.000 0.000 0.267 189 G HA3 0.368 4.328 3.960 -0.000 0.000 0.267 189 G C 0.330 175.269 174.900 0.066 0.000 1.233 189 G CA -0.196 44.953 45.100 0.082 0.000 0.885 189 G HN 0.713 nan 8.290 nan 0.000 0.490 190 A N 3.398 126.254 122.820 0.060 0.000 2.085 190 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 190 A C 1.225 178.844 177.584 0.059 0.000 1.191 190 A CA -0.126 51.944 52.037 0.055 0.000 0.799 190 A CB -0.093 18.936 19.000 0.048 0.000 0.877 190 A HN 0.576 nan 8.150 nan 0.000 0.473 191 L N 1.795 123.055 121.223 0.061 0.000 2.525 191 L HA 0.131 4.470 4.340 -0.000 0.000 0.278 191 L C -2.180 174.744 176.870 0.089 0.000 1.218 191 L CA -1.316 53.568 54.840 0.072 0.000 0.878 191 L CB 0.060 42.163 42.059 0.072 0.000 1.127 191 L HN 0.144 nan 8.230 nan 0.000 0.492 192 P HA 0.082 nan 4.420 nan 0.000 0.267 192 P C 0.046 177.468 177.300 0.202 0.000 1.205 192 P CA 0.038 63.252 63.100 0.190 0.000 0.765 192 P CB 0.540 32.371 31.700 0.220 0.000 0.828 193 L N 1.806 123.092 121.223 0.104 0.000 2.959 193 L HA 0.159 4.498 4.340 -0.000 0.000 0.259 193 L C 1.380 178.205 176.870 -0.075 0.000 1.185 193 L CA -0.044 54.789 54.840 -0.012 0.000 0.998 193 L CB -0.457 41.552 42.059 -0.084 0.000 1.337 193 L HN 0.445 nan 8.230 nan 0.000 0.555 194 H N -0.072 119.022 119.070 0.040 0.000 2.353 194 H HA -0.202 4.353 4.556 -0.000 0.000 0.298 194 H C 2.357 177.687 175.328 0.004 0.000 1.103 194 H CA 2.246 58.307 56.048 0.022 0.000 1.293 194 H CB -0.069 29.723 29.762 0.051 0.000 1.372 194 H HN 0.454 nan 8.280 nan 0.000 0.501 195 H N -0.135 118.995 119.070 0.099 0.000 2.462 195 H HA -0.011 4.544 4.556 -0.001 0.000 0.292 195 H C 1.948 177.275 175.328 -0.001 0.000 1.049 195 H CA 1.017 57.085 56.048 0.034 0.000 1.334 195 H CB -0.533 29.245 29.762 0.026 0.000 1.404 195 H HN 0.346 nan 8.280 nan 0.000 0.544 196 L N 0.293 121.140 121.223 -0.627 0.000 2.095 196 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 196 L C 2.816 179.562 176.870 -0.206 0.000 1.080 196 L CA 0.661 55.256 54.840 -0.408 0.000 0.759 196 L CB -0.273 41.535 42.059 -0.419 0.000 0.914 196 L HN 0.119 nan 8.230 nan 0.000 0.439 197 I N -0.124 120.340 120.570 -0.177 0.000 2.208 197 I HA -0.300 3.869 4.170 -0.000 0.000 0.245 197 I C 2.637 178.684 176.117 -0.117 0.000 1.097 197 I CA 1.427 62.648 61.300 -0.131 0.000 1.363 197 I CB -0.227 37.696 38.000 -0.128 0.000 1.051 197 I HN 0.338 nan 8.210 nan 0.000 0.413 198 E N 1.040 121.181 120.200 -0.098 0.000 2.106 198 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 198 E C 2.103 178.593 176.600 -0.184 0.000 0.984 198 E CA 0.912 57.249 56.400 -0.104 0.000 0.806 198 E CB 0.204 29.872 29.700 -0.052 0.000 0.750 198 E HN 0.361 nan 8.360 nan 0.000 0.458 199 K N 0.266 120.546 120.400 -0.199 0.000 2.155 199 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 199 K C 2.294 178.657 176.600 -0.395 0.000 1.052 199 K CA 0.471 56.551 56.287 -0.344 0.000 0.948 199 K CB -0.046 32.332 32.500 -0.203 0.000 0.728 199 K HN 0.218 nan 8.250 nan 0.000 0.448 200 L N 1.180 122.293 121.223 -0.184 0.000 2.042 200 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 200 L C 2.327 179.104 176.870 -0.156 0.000 1.076 200 L CA 1.511 56.290 54.840 -0.102 0.000 0.749 200 L CB -0.347 41.670 42.059 -0.071 0.000 0.893 200 L HN 0.116 nan 8.230 nan 0.000 0.432 201 K N -0.325 119.960 120.400 -0.191 0.000 2.097 201 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 201 K C 2.063 178.440 176.600 -0.372 0.000 1.049 201 K CA 1.363 57.532 56.287 -0.197 0.000 0.933 201 K CB -0.131 32.281 32.500 -0.146 0.000 0.717 201 K HN 0.313 nan 8.250 nan 0.000 0.442 202 E N 0.195 120.119 120.200 -0.461 0.000 2.077 202 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 202 E C 0.997 177.201 176.600 -0.660 0.000 0.989 202 E CA 1.208 57.246 56.400 -0.603 0.000 0.800 202 E CB 0.078 29.377 29.700 -0.669 0.000 0.746 202 E HN 0.345 nan 8.360 nan 0.000 0.452 203 Y N -0.440 119.685 120.300 -0.290 0.000 2.471 203 Y HA 0.152 4.702 4.550 -0.000 0.000 0.286 203 Y C -0.202 175.624 175.900 -0.123 0.000 1.188 203 Y CA 0.578 58.559 58.100 -0.198 0.000 1.286 203 Y CB -0.646 37.736 38.460 -0.129 0.000 1.072 203 Y HN 0.150 nan 8.280 nan 0.000 0.517 204 H N -1.466 117.621 119.070 0.029 0.000 2.748 204 H HA -0.055 4.500 4.556 -0.001 0.000 0.322 204 H C 0.641 175.968 175.328 -0.002 0.000 1.208 204 H CA -0.137 55.911 56.048 0.000 0.000 1.151 204 H CB -1.151 28.614 29.762 0.005 0.000 1.505 204 H HN 0.436 nan 8.280 nan 0.000 0.429 205 A N 0.725 123.579 122.820 0.057 0.000 2.366 205 A HA 0.704 5.024 4.320 -0.000 0.000 0.249 205 A C 0.996 178.584 177.584 0.007 0.000 1.084 205 A CA -0.052 51.999 52.037 0.023 0.000 0.794 205 A CB 0.378 19.378 19.000 0.000 0.000 1.034 205 A HN 0.830 nan 8.150 nan 0.000 0.491 206 A N 2.043 124.864 122.820 0.002 0.000 2.531 206 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 206 A C -2.190 175.342 177.584 -0.087 0.000 1.062 206 A CA -0.783 51.245 52.037 -0.015 0.000 0.760 206 A CB -0.867 18.142 19.000 0.015 0.000 0.995 206 A HN 0.622 nan 8.150 nan 0.000 0.501 207 P HA 0.166 nan 4.420 nan 0.000 0.264 207 P C -0.373 176.765 177.300 -0.271 0.000 1.179 207 P CA 0.716 63.555 63.100 -0.434 0.000 0.763 207 P CB 0.452 31.457 31.700 -1.159 0.000 0.806 208 A N 3.413 126.118 122.820 -0.193 0.000 2.301 208 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 208 A C -0.849 176.692 177.584 -0.071 0.000 1.185 208 A CA -0.207 51.784 52.037 -0.077 0.000 0.830 208 A CB -0.180 18.771 19.000 -0.081 0.000 1.112 208 A HN 0.405 nan 8.150 nan 0.000 0.508 209 L N 1.791 122.992 121.223 -0.037 0.000 2.313 209 L HA 0.404 4.743 4.340 -0.000 0.000 0.283 209 L C 0.291 176.993 176.870 -0.279 0.000 1.013 209 L CA 0.045 54.789 54.840 -0.160 0.000 0.816 209 L CB 1.656 43.519 42.059 -0.327 0.000 1.236 209 L HN 0.872 nan 8.230 nan 0.000 0.419 210 Q N 1.592 121.265 119.800 -0.212 0.000 2.267 210 Q HA 0.676 5.016 4.340 -0.000 0.000 0.255 210 Q C -0.429 175.446 176.000 -0.207 0.000 0.923 210 Q CA -0.329 55.356 55.803 -0.197 0.000 0.925 210 Q CB 1.317 30.003 28.738 -0.086 0.000 1.195 210 Q HN 0.829 nan 8.270 nan 0.000 0.417 211 G N 2.051 110.748 108.800 -0.172 0.000 2.672 211 G HA2 0.702 4.662 3.960 -0.000 0.000 0.292 211 G HA3 0.702 4.662 3.960 -0.000 0.000 0.292 211 G C -1.605 173.585 174.900 0.483 0.000 1.375 211 G CA -0.537 44.639 45.100 0.127 0.000 0.890 211 G HN 0.603 nan 8.290 nan 0.000 0.476 212 F N -0.764 119.267 119.950 0.136 0.000 2.161 212 F HA 0.152 4.678 4.527 -0.000 0.000 0.526 212 F C 1.174 177.019 175.800 0.075 0.000 1.294 212 F CA 0.795 58.853 58.000 0.098 0.000 1.685 212 F CB -0.854 38.206 39.000 0.100 0.000 2.699 212 F HN 2.080 nan 8.300 nan 0.000 0.723 213 G N 2.014 110.894 108.800 0.134 0.000 2.179 213 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 213 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 213 G C 0.110 175.081 174.900 0.119 0.000 0.977 213 G CA -0.081 45.084 45.100 0.109 0.000 0.641 213 G HN 0.822 nan 8.290 nan 0.000 0.533 214 I N 2.554 123.210 120.570 0.143 0.000 2.406 214 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 214 I C 1.316 177.553 176.117 0.200 0.000 1.101 214 I CA 1.230 62.623 61.300 0.155 0.000 1.334 214 I CB 0.413 38.511 38.000 0.165 0.000 1.421 214 I HN 0.414 nan 8.210 nan 0.000 0.513 215 S N 2.853 118.668 115.700 0.191 0.000 2.900 215 S HA 0.262 4.732 4.470 -0.000 0.000 0.253 215 S C 0.214 175.004 174.600 0.316 0.000 1.029 215 S CA -0.347 58.013 58.200 0.267 0.000 1.096 215 S CB 0.179 63.473 63.200 0.156 0.000 1.067 215 S HN 0.620 nan 8.310 nan 0.000 0.610 216 S N -0.150 115.662 115.700 0.187 0.000 2.537 216 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 216 S C -2.945 171.643 174.600 -0.021 0.000 1.142 216 S CA -1.074 57.188 58.200 0.104 0.000 0.870 216 S CB 1.471 64.724 63.200 0.088 0.000 1.112 216 S HN -0.093 nan 8.310 nan 0.000 0.466 217 P HA -0.161 nan 4.420 nan 0.000 0.216 217 P C 1.193 178.447 177.300 -0.077 0.000 1.150 217 P CA 1.741 64.747 63.100 -0.156 0.000 0.843 217 P CB -0.097 31.505 31.700 -0.163 0.000 0.787 218 E N 0.031 120.210 120.200 -0.035 0.000 2.118 218 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 218 E C 2.024 178.624 176.600 0.001 0.000 0.992 218 E CA 1.028 57.421 56.400 -0.012 0.000 0.804 218 E CB -1.005 28.697 29.700 0.004 0.000 0.741 218 E HN 0.343 nan 8.360 nan 0.000 0.458 219 Q N 0.721 120.528 119.800 0.012 0.000 2.119 219 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 219 Q C 2.447 178.460 176.000 0.021 0.000 0.972 219 Q CA 1.425 57.245 55.803 0.028 0.000 0.847 219 Q CB 0.042 28.813 28.738 0.054 0.000 0.903 219 Q HN 0.198 nan 8.270 nan 0.000 0.433 220 V N 0.130 120.048 119.914 0.006 0.000 2.261 220 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 220 V C 2.278 178.370 176.094 -0.004 0.000 1.047 220 V CA 1.992 64.297 62.300 0.008 0.000 1.015 220 V CB -0.735 31.063 31.823 -0.043 0.000 0.642 220 V HN 0.335 nan 8.190 nan 0.000 0.446 221 S N -0.407 115.281 115.700 -0.021 0.000 2.370 221 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 221 S C 2.140 176.738 174.600 -0.003 0.000 1.033 221 S CA 1.728 59.919 58.200 -0.015 0.000 1.011 221 S CB -0.410 62.778 63.200 -0.021 0.000 0.852 221 S HN 0.632 nan 8.310 nan 0.000 0.457 222 A N 1.247 124.068 122.820 0.002 0.000 1.902 222 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 222 A C 2.444 180.017 177.584 -0.019 0.000 1.181 222 A CA 1.949 53.990 52.037 0.006 0.000 0.623 222 A CB -1.365 17.645 19.000 0.017 0.000 0.818 222 A HN 0.720 nan 8.150 nan 0.000 0.443 223 A N -0.557 122.250 122.820 -0.022 0.000 1.877 223 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 223 A C 2.232 179.784 177.584 -0.053 0.000 1.186 223 A CA 1.962 53.971 52.037 -0.047 0.000 0.620 223 A CB -0.941 18.045 19.000 -0.023 0.000 0.822 223 A HN 0.445 nan 8.150 nan 0.000 0.443 224 V N -0.306 119.594 119.914 -0.023 0.000 2.379 224 V HA -0.194 3.925 4.120 -0.000 0.000 0.245 224 V C 2.543 178.628 176.094 -0.015 0.000 1.044 224 V CA 1.960 64.252 62.300 -0.015 0.000 1.036 224 V CB -0.825 31.001 31.823 0.005 0.000 0.664 224 V HN 0.486 nan 8.190 nan 0.000 0.453 225 R N 0.150 120.647 120.500 -0.006 0.000 2.152 225 R HA -0.069 4.270 4.340 -0.000 0.000 0.232 225 R C 2.223 178.539 176.300 0.026 0.000 1.117 225 R CA 1.296 57.406 56.100 0.016 0.000 0.981 225 R CB -0.402 29.917 30.300 0.032 0.000 0.870 225 R HN 0.536 nan 8.270 nan 0.000 0.451 226 A N -0.484 122.306 122.820 -0.050 0.000 2.168 226 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 226 A C 1.448 178.942 177.584 -0.151 0.000 1.152 226 A CA 1.211 53.115 52.037 -0.221 0.000 0.716 226 A CB 0.043 18.695 19.000 -0.580 0.000 0.794 226 A HN 0.478 nan 8.150 nan 0.000 0.465 227 G N -2.530 106.223 108.800 -0.078 0.000 2.211 227 G HA2 0.174 4.133 3.960 -0.000 0.000 0.201 227 G HA3 0.174 4.133 3.960 -0.000 0.000 0.201 227 G C 0.429 175.284 174.900 -0.076 0.000 0.997 227 G CA 0.074 45.140 45.100 -0.057 0.000 0.652 227 G HN 1.474 nan 8.290 nan 0.000 0.500 228 A N 0.524 123.289 122.820 -0.092 0.000 2.445 228 A HA 0.765 5.085 4.320 -0.000 0.000 0.242 228 A C 1.651 179.198 177.584 -0.061 0.000 1.075 228 A CA 1.101 53.085 52.037 -0.088 0.000 0.777 228 A CB 0.694 19.639 19.000 -0.092 0.000 1.013 228 A HN 1.722 nan 8.150 nan 0.000 0.493 229 A N 1.543 124.315 122.820 -0.081 0.000 2.167 229 A HA 0.475 4.795 4.320 -0.000 0.000 0.214 229 A C 1.155 178.788 177.584 0.081 0.000 1.151 229 A CA 1.502 53.514 52.037 -0.041 0.000 0.735 229 A CB -0.533 18.317 19.000 -0.250 0.000 0.802 229 A HN 2.183 nan 8.150 nan 0.000 0.467 230 G N -3.024 105.799 108.800 0.038 0.000 2.340 230 G HA2 0.629 4.589 3.960 -0.000 0.000 0.299 230 G HA3 0.629 4.589 3.960 -0.000 0.000 0.299 230 G C -1.380 173.522 174.900 0.003 0.000 1.291 230 G CA 0.062 45.196 45.100 0.057 0.000 0.841 230 G HN 1.157 nan 8.290 nan 0.000 0.500 231 A N -0.790 122.045 122.820 0.025 0.000 2.515 231 A HA 0.843 5.162 4.320 -0.000 0.000 0.298 231 A C -1.187 176.379 177.584 -0.030 0.000 1.059 231 A CA -0.551 51.499 52.037 0.021 0.000 0.698 231 A CB 1.325 20.393 19.000 0.115 0.000 1.289 231 A HN 0.875 nan 8.150 nan 0.000 0.404 232 I N 1.137 121.674 120.570 -0.055 0.000 2.433 232 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 232 I C 0.112 176.268 176.117 0.064 0.000 1.001 232 I CA -0.448 60.806 61.300 -0.076 0.000 1.119 232 I CB 2.172 40.131 38.000 -0.069 0.000 1.289 232 I HN 0.523 nan 8.210 nan 0.000 0.438 233 S N 3.378 119.117 115.700 0.066 0.000 2.605 233 S HA 0.700 5.169 4.470 -0.000 0.000 0.308 233 S C 0.270 175.000 174.600 0.216 0.000 1.113 233 S CA -0.309 58.025 58.200 0.223 0.000 1.049 233 S CB 1.444 64.928 63.200 0.474 0.000 1.001 233 S HN 0.841 nan 8.310 nan 0.000 0.480 234 G N 2.241 111.152 108.800 0.185 0.000 2.710 234 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 234 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 234 G C 1.270 176.283 174.900 0.188 0.000 1.345 234 G CA 0.359 45.602 45.100 0.238 0.000 0.812 234 G HN 0.650 nan 8.290 nan 0.000 0.606 235 S N 1.536 117.281 115.700 0.075 0.000 2.400 235 S HA -0.073 4.397 4.470 -0.000 0.000 0.232 235 S C 2.677 177.289 174.600 0.021 0.000 1.025 235 S CA 1.399 59.621 58.200 0.038 0.000 0.993 235 S CB -0.367 62.822 63.200 -0.019 0.000 0.808 235 S HN 0.601 nan 8.310 nan 0.000 0.478 236 A N 2.154 124.997 122.820 0.037 0.000 1.883 236 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 236 A C 2.033 179.505 177.584 -0.185 0.000 1.186 236 A CA 1.319 53.310 52.037 -0.077 0.000 0.624 236 A CB -0.671 18.358 19.000 0.048 0.000 0.822 236 A HN 0.427 nan 8.150 nan 0.000 0.444 237 I N 0.030 120.611 120.570 0.017 0.000 2.163 237 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 237 I C 2.447 178.563 176.117 -0.001 0.000 1.085 237 I CA 1.398 62.728 61.300 0.049 0.000 1.347 237 I CB -1.384 36.728 38.000 0.187 0.000 1.044 237 I HN 0.152 nan 8.210 nan 0.000 0.408 238 V N 0.939 120.873 119.914 0.033 0.000 2.515 238 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 238 V C 2.477 178.563 176.094 -0.014 0.000 1.058 238 V CA 1.366 63.680 62.300 0.024 0.000 1.064 238 V CB -0.766 31.100 31.823 0.073 0.000 0.675 238 V HN 0.392 nan 8.190 nan 0.000 0.461 239 K N -0.031 120.344 120.400 -0.042 0.000 2.147 239 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 239 K C 2.008 178.565 176.600 -0.072 0.000 1.049 239 K CA 1.452 57.704 56.287 -0.060 0.000 0.936 239 K CB -0.260 32.191 32.500 -0.082 0.000 0.722 239 K HN 0.439 nan 8.250 nan 0.000 0.446 240 I N 0.856 121.366 120.570 -0.100 0.000 2.394 240 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 240 I C 2.113 178.204 176.117 -0.044 0.000 1.136 240 I CA 1.005 62.254 61.300 -0.086 0.000 1.425 240 I CB -0.234 37.699 38.000 -0.111 0.000 1.079 240 I HN 0.101 nan 8.210 nan 0.000 0.425 241 I N 1.180 121.731 120.570 -0.033 0.000 2.202 241 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 241 I C 2.676 178.781 176.117 -0.019 0.000 1.091 241 I CA 1.761 63.049 61.300 -0.021 0.000 1.368 241 I CB -0.484 37.505 38.000 -0.018 0.000 1.058 241 I HN 0.340 nan 8.210 nan 0.000 0.410 242 E N 2.540 122.729 120.200 -0.019 0.000 2.152 242 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 242 E C 1.998 178.588 176.600 -0.016 0.000 0.983 242 E CA 1.050 57.442 56.400 -0.014 0.000 0.818 242 E CB -0.352 29.341 29.700 -0.011 0.000 0.758 242 E HN 0.571 nan 8.360 nan 0.000 0.467 243 K N 0.012 120.398 120.400 -0.023 0.000 2.432 243 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 243 K C 0.781 177.370 176.600 -0.018 0.000 1.038 243 K CA 0.702 56.976 56.287 -0.022 0.000 0.986 243 K CB 0.136 32.617 32.500 -0.031 0.000 0.782 243 K HN -0.019 nan 8.250 nan 0.000 0.485 244 N N 0.945 119.635 118.700 -0.017 0.000 2.351 244 N HA 0.157 4.897 4.740 -0.000 0.000 0.254 244 N C 0.824 176.329 175.510 -0.009 0.000 1.241 244 N CA -0.055 52.988 53.050 -0.012 0.000 0.883 244 N CB 0.616 39.095 38.487 -0.012 0.000 1.202 244 N HN 0.144 nan 8.380 nan 0.000 0.512 245 L N 0.339 121.556 121.223 -0.009 0.000 2.127 245 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 245 L C 2.304 179.171 176.870 -0.005 0.000 1.089 245 L CA 1.242 56.078 54.840 -0.007 0.000 0.757 245 L CB -0.247 41.809 42.059 -0.006 0.000 0.899 245 L HN 0.157 nan 8.230 nan 0.000 0.434 246 A N -1.490 121.327 122.820 -0.004 0.000 2.066 246 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 246 A C 1.287 178.869 177.584 -0.003 0.000 1.157 246 A CA 0.777 52.813 52.037 -0.003 0.000 0.670 246 A CB -0.043 18.955 19.000 -0.003 0.000 0.804 246 A HN 0.308 nan 8.150 nan 0.000 0.453 247 S N 0.317 116.015 115.700 -0.003 0.000 2.252 247 S HA 0.373 4.843 4.470 -0.000 0.000 0.187 247 S C -2.318 172.281 174.600 -0.001 0.000 1.587 247 S CA -0.887 57.312 58.200 -0.002 0.000 1.215 247 S CB 1.268 64.467 63.200 -0.002 0.000 1.085 247 S HN 0.154 nan 8.310 nan 0.000 0.466 248 P HA -0.099 nan 4.420 nan 0.000 0.216 248 P C 1.218 178.520 177.300 0.002 0.000 1.150 248 P CA 1.150 64.250 63.100 -0.001 0.000 0.837 248 P CB 0.238 31.938 31.700 -0.001 0.000 0.786 249 K N -0.505 119.897 120.400 0.003 0.000 2.062 249 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 249 K C 2.205 178.809 176.600 0.007 0.000 1.051 249 K CA 1.120 57.410 56.287 0.005 0.000 0.941 249 K CB -0.247 32.256 32.500 0.005 0.000 0.719 249 K HN 0.239 nan 8.250 nan 0.000 0.440 250 Q N 0.334 120.137 119.800 0.005 0.000 2.297 250 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 250 Q C 2.001 178.005 176.000 0.005 0.000 0.962 250 Q CA 0.740 56.546 55.803 0.005 0.000 0.879 250 Q CB -0.005 28.735 28.738 0.003 0.000 0.947 250 Q HN 0.336 nan 8.270 nan 0.000 0.462 251 M N 0.591 120.193 119.600 0.003 0.000 2.077 251 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 251 M C 1.783 178.090 176.300 0.011 0.000 1.070 251 M CA 1.558 56.860 55.300 0.002 0.000 1.125 251 M CB 0.063 32.662 32.600 -0.001 0.000 1.339 251 M HN 0.237 nan 8.290 nan 0.000 0.409 252 L N -0.056 121.176 121.223 0.014 0.000 2.141 252 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 252 L C 2.701 179.589 176.870 0.029 0.000 1.094 252 L CA 0.960 55.812 54.840 0.021 0.000 0.763 252 L CB -0.980 41.089 42.059 0.017 0.000 0.908 252 L HN 0.389 nan 8.230 nan 0.000 0.437 253 A N -0.025 122.809 122.820 0.024 0.000 1.897 253 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 253 A C 2.249 179.855 177.584 0.038 0.000 1.181 253 A CA 1.623 53.676 52.037 0.027 0.000 0.620 253 A CB -0.371 18.641 19.000 0.020 0.000 0.821 253 A HN 0.400 nan 8.150 nan 0.000 0.443 254 E N -0.314 119.906 120.200 0.034 0.000 2.152 254 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 254 E C 1.869 178.513 176.600 0.074 0.000 0.983 254 E CA 0.666 57.091 56.400 0.041 0.000 0.818 254 E CB -0.183 29.525 29.700 0.013 0.000 0.758 254 E HN 0.605 nan 8.360 nan 0.000 0.467 255 L N 0.269 121.533 121.223 0.069 0.000 2.017 255 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 255 L C 2.790 179.748 176.870 0.145 0.000 1.073 255 L CA 1.372 56.280 54.840 0.114 0.000 0.745 255 L CB -0.344 41.762 42.059 0.078 0.000 0.894 255 L HN 0.117 nan 8.230 nan 0.000 0.432 256 R N -0.190 120.365 120.500 0.092 0.000 2.073 256 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 256 R C 2.425 178.768 176.300 0.070 0.000 1.134 256 R CA 1.925 58.069 56.100 0.073 0.000 0.952 256 R CB -0.156 30.172 30.300 0.046 0.000 0.850 256 R HN 0.271 nan 8.270 nan 0.000 0.433 257 S N 0.654 116.400 115.700 0.077 0.000 2.359 257 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 257 S C 1.580 176.228 174.600 0.081 0.000 1.039 257 S CA 1.666 59.906 58.200 0.067 0.000 1.042 257 S CB -0.655 62.590 63.200 0.075 0.000 0.915 257 S HN 0.403 nan 8.310 nan 0.000 0.439 258 F N 2.535 122.475 119.950 -0.017 0.000 2.095 258 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 258 F C 2.272 178.029 175.800 -0.072 0.000 1.104 258 F CA 1.107 59.088 58.000 -0.031 0.000 1.232 258 F CB -0.642 38.360 39.000 0.003 0.000 0.987 258 F HN -0.029 nan 8.300 nan 0.000 0.475 259 V N -0.376 119.535 119.914 -0.004 0.000 2.407 259 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 259 V C 2.421 178.375 176.094 -0.232 0.000 1.055 259 V CA 2.009 64.252 62.300 -0.094 0.000 1.049 259 V CB -1.031 30.893 31.823 0.167 0.000 0.662 259 V HN 0.369 nan 8.190 nan 0.000 0.455 260 S N 0.686 116.308 115.700 -0.130 0.000 2.359 260 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 260 S C 2.253 176.728 174.600 -0.208 0.000 1.035 260 S CA 1.507 59.631 58.200 -0.125 0.000 1.018 260 S CB -0.603 62.561 63.200 -0.061 0.000 0.876 260 S HN 0.661 nan 8.310 nan 0.000 0.448 261 A N 1.882 124.554 122.820 -0.247 0.000 1.933 261 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 261 A C 2.154 179.485 177.584 -0.423 0.000 1.175 261 A CA 1.436 53.308 52.037 -0.275 0.000 0.628 261 A CB -0.524 18.340 19.000 -0.226 0.000 0.814 261 A HN 0.365 nan 8.150 nan 0.000 0.444 262 M N -0.757 118.414 119.600 -0.717 0.000 2.156 262 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 262 M C 2.101 177.933 176.300 -0.781 0.000 1.067 262 M CA 1.886 56.599 55.300 -0.978 0.000 1.131 262 M CB -1.029 30.469 32.600 -1.838 0.000 1.368 262 M HN 0.415 nan 8.290 nan 0.000 0.416 263 K N 1.113 121.135 120.400 -0.630 0.000 2.097 263 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 263 K C 1.880 178.384 176.600 -0.161 0.000 1.049 263 K CA 1.689 57.823 56.287 -0.256 0.000 0.933 263 K CB -0.559 31.886 32.500 -0.092 0.000 0.717 263 K HN 0.196 nan 8.250 nan 0.000 0.442 264 A N 0.731 123.446 122.820 -0.176 0.000 1.908 264 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 264 A C 2.395 179.916 177.584 -0.104 0.000 1.181 264 A CA 2.167 54.134 52.037 -0.116 0.000 0.627 264 A CB -1.170 17.762 19.000 -0.112 0.000 0.818 264 A HN 0.440 nan 8.150 nan 0.000 0.445 265 A N 0.187 122.920 122.820 -0.145 0.000 2.019 265 A HA -0.059 4.260 4.320 -0.000 0.000 0.219 265 A C 2.345 179.886 177.584 -0.071 0.000 1.164 265 A CA 2.096 54.067 52.037 -0.110 0.000 0.644 265 A CB -0.829 18.085 19.000 -0.144 0.000 0.805 265 A HN 1.072 nan 8.150 nan 0.000 0.449 266 S N -0.791 114.869 115.700 -0.067 0.000 2.561 266 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 266 S C 1.028 175.626 174.600 -0.003 0.000 0.977 266 S CA -0.277 57.915 58.200 -0.013 0.000 0.926 266 S CB -0.103 63.114 63.200 0.028 0.000 0.769 266 S HN 0.574 nan 8.310 nan 0.000 0.533 267 R N 0.000 120.489 120.500 -0.018 0.000 2.786 267 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 267 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 267 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535