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 3lib_1_G DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVADLR 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.628 176.600 0.047 0.000 1.382 39 E CA 0.000 56.411 56.400 0.019 0.000 0.976 39 E CB 0.000 29.709 29.700 0.014 0.000 0.812 40 K N 2.886 123.334 120.400 0.080 0.000 3.466 40 K HA -0.188 4.132 4.320 -0.000 0.000 0.276 40 K C 0.413 177.059 176.600 0.077 0.000 1.128 40 K CA 0.493 56.838 56.287 0.097 0.000 0.829 40 K CB -0.682 31.832 32.500 0.023 0.000 1.334 40 K HN 0.564 nan 8.250 nan 0.000 0.461 41 L N -2.375 118.909 121.223 0.102 0.000 3.417 41 L HA -0.374 3.966 4.340 -0.000 0.000 0.368 41 L C 1.639 178.591 176.870 0.136 0.000 0.810 41 L CA 3.038 57.939 54.840 0.101 0.000 3.108 41 L CB -1.923 40.179 42.059 0.071 0.000 0.687 41 L HN 0.600 nan 8.230 nan 0.000 0.756 42 A N -2.015 120.927 122.820 0.203 0.000 2.021 42 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 42 A C 1.733 179.467 177.584 0.249 0.000 1.163 42 A CA 1.262 53.435 52.037 0.227 0.000 0.676 42 A CB -0.457 18.706 19.000 0.272 0.000 0.818 42 A HN 0.583 nan 8.150 nan 0.000 0.453 43 Y N -0.283 120.084 120.300 0.111 0.000 2.243 43 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 43 Y C 2.319 178.276 175.900 0.095 0.000 1.124 43 Y CA 1.380 59.580 58.100 0.165 0.000 1.159 43 Y CB -0.402 38.156 38.460 0.162 0.000 1.008 43 Y HN 0.364 nan 8.280 nan 0.000 0.527 44 Q N 0.281 120.224 119.800 0.237 0.000 2.632 44 Q HA -0.245 4.095 4.340 -0.000 0.000 0.220 44 Q C 1.833 177.849 176.000 0.026 0.000 0.980 44 Q CA 0.997 56.877 55.803 0.129 0.000 0.934 44 Q CB 0.034 28.830 28.738 0.097 0.000 0.979 44 Q HN 0.596 nan 8.270 nan 0.000 0.557 45 Q N -2.288 117.481 119.800 -0.051 0.000 2.580 45 Q HA -0.001 4.339 4.340 -0.000 0.000 0.239 45 Q C 0.746 176.635 176.000 -0.184 0.000 0.873 45 Q CA 0.909 56.651 55.803 -0.102 0.000 0.951 45 Q CB 0.650 29.355 28.738 -0.055 0.000 1.172 45 Q HN 0.232 nan 8.270 nan 0.000 0.616 46 S N -1.297 114.214 115.700 -0.314 0.000 4.152 46 S HA -0.231 4.239 4.470 -0.000 0.000 0.275 46 S C 1.087 175.249 174.600 -0.730 0.000 1.862 46 S CA 1.634 59.442 58.200 -0.654 0.000 4.243 46 S CB -1.610 61.206 63.200 -0.639 0.000 0.213 46 S HN 0.277 nan 8.310 nan 0.000 0.454 47 V N 1.969 121.651 119.914 -0.386 0.000 2.407 47 V HA -0.015 4.105 4.120 -0.000 0.000 0.245 47 V C 2.271 178.330 176.094 -0.060 0.000 1.041 47 V CA 2.732 64.981 62.300 -0.084 0.000 1.040 47 V CB -0.540 31.367 31.823 0.141 0.000 0.671 47 V HN 0.597 nan 8.190 nan 0.000 0.455 48 E N -0.167 119.989 120.200 -0.074 0.000 2.107 48 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 48 E C 2.201 178.758 176.600 -0.071 0.000 0.982 48 E CA 1.398 57.765 56.400 -0.056 0.000 0.809 48 E CB -0.208 29.460 29.700 -0.052 0.000 0.756 48 E HN 0.472 nan 8.360 nan 0.000 0.459 49 M N -0.208 119.336 119.600 -0.092 0.000 2.065 49 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 49 M C 2.375 178.732 176.300 0.095 0.000 1.069 49 M CA 1.764 57.040 55.300 -0.040 0.000 1.110 49 M CB -0.472 32.111 32.600 -0.029 0.000 1.328 49 M HN 0.254 nan 8.290 nan 0.000 0.405 50 A N -0.515 122.368 122.820 0.105 0.000 1.892 50 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 50 A C 2.251 179.938 177.584 0.173 0.000 1.188 50 A CA 2.411 54.606 52.037 0.263 0.000 0.631 50 A CB -1.056 18.060 19.000 0.194 0.000 0.822 50 A HN 0.482 nan 8.150 nan 0.000 0.447 51 S N -0.640 115.100 115.700 0.066 0.000 2.398 51 S HA -0.275 4.195 4.470 -0.000 0.000 0.220 51 S C 1.943 176.523 174.600 -0.034 0.000 1.038 51 S CA 1.763 59.977 58.200 0.023 0.000 1.080 51 S CB -0.678 62.521 63.200 -0.002 0.000 1.039 51 S HN 0.773 nan 8.310 nan 0.000 0.419 52 N N -1.117 117.528 118.700 -0.092 0.000 2.165 52 N HA -0.272 4.468 4.740 -0.000 0.000 0.200 52 N C 1.636 176.992 175.510 -0.256 0.000 0.991 52 N CA 2.398 55.334 53.050 -0.190 0.000 0.904 52 N CB -0.314 38.006 38.487 -0.278 0.000 1.068 52 N HN 0.531 nan 8.380 nan 0.000 0.530 53 Y N 0.176 120.325 120.300 -0.253 0.000 2.145 53 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 53 Y C 2.508 178.129 175.900 -0.465 0.000 1.145 53 Y CA 1.213 59.013 58.100 -0.501 0.000 1.148 53 Y CB -0.415 37.342 38.460 -1.171 0.000 0.981 53 Y HN 0.211 nan 8.280 nan 0.000 0.507 54 A N 0.495 123.168 122.820 -0.246 0.000 1.917 54 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 54 A C 2.012 179.630 177.584 0.057 0.000 1.182 54 A CA 2.123 54.145 52.037 -0.026 0.000 0.633 54 A CB -0.755 18.299 19.000 0.088 0.000 0.819 54 A HN 0.465 nan 8.150 nan 0.000 0.448 55 N N -0.209 118.494 118.700 0.004 0.000 2.120 55 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 55 N C 1.892 177.405 175.510 0.005 0.000 1.024 55 N CA 1.638 54.692 53.050 0.006 0.000 0.852 55 N CB -0.455 38.014 38.487 -0.029 0.000 1.003 55 N HN 0.697 nan 8.380 nan 0.000 0.424 56 Q N -0.842 118.941 119.800 -0.029 0.000 2.167 56 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 56 Q C 1.423 177.363 176.000 -0.100 0.000 0.970 56 Q CA 0.902 56.651 55.803 -0.089 0.000 0.855 56 Q CB -0.112 28.526 28.738 -0.166 0.000 0.911 56 Q HN 0.339 nan 8.270 nan 0.000 0.438 57 F N 0.466 120.401 119.950 -0.025 0.000 2.367 57 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 57 F C 1.842 177.683 175.800 0.068 0.000 1.094 57 F CA 1.008 59.036 58.000 0.048 0.000 1.409 57 F CB -0.087 38.966 39.000 0.087 0.000 1.064 57 F HN 0.065 nan 8.300 nan 0.000 0.528 58 D N 0.046 120.562 120.400 0.194 0.000 2.264 58 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 58 D C 2.166 178.515 176.300 0.081 0.000 0.966 58 D CA 1.077 55.154 54.000 0.129 0.000 0.864 58 D CB 0.012 40.865 40.800 0.088 0.000 0.933 58 D HN 0.162 nan 8.370 nan 0.000 0.499 59 A N 0.183 123.028 122.820 0.042 0.000 1.929 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 59 A C 1.898 179.490 177.584 0.013 0.000 1.176 59 A CA 1.378 53.420 52.037 0.009 0.000 0.628 59 A CB -0.301 18.684 19.000 -0.025 0.000 0.816 59 A HN 0.164 nan 8.150 nan 0.000 0.444 60 D N -0.425 119.988 120.400 0.022 0.000 2.183 60 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 60 D C 1.960 178.286 176.300 0.043 0.000 0.969 60 D CA 1.158 55.174 54.000 0.026 0.000 0.842 60 D CB -0.196 40.628 40.800 0.040 0.000 0.957 60 D HN 0.497 nan 8.370 nan 0.000 0.484 61 M N 0.209 119.882 119.600 0.121 0.000 2.236 61 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 61 M C 2.227 178.635 176.300 0.179 0.000 1.070 61 M CA 0.866 56.306 55.300 0.234 0.000 1.137 61 M CB 0.023 32.807 32.600 0.306 0.000 1.378 61 M HN -0.196 nan 8.290 nan 0.000 0.426 62 K N 0.865 121.325 120.400 0.100 0.000 2.032 62 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 62 K C 1.999 178.607 176.600 0.014 0.000 1.048 62 K CA 1.657 57.981 56.287 0.062 0.000 0.927 62 K CB -0.126 32.395 32.500 0.035 0.000 0.712 62 K HN 0.288 nan 8.250 nan 0.000 0.441 63 A N 1.449 124.257 122.820 -0.020 0.000 1.933 63 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 63 A C 1.781 179.291 177.584 -0.123 0.000 1.175 63 A CA 1.692 53.694 52.037 -0.058 0.000 0.628 63 A CB -0.623 18.345 19.000 -0.053 0.000 0.814 63 A HN 0.351 nan 8.150 nan 0.000 0.444 64 N N -0.008 118.553 118.700 -0.231 0.000 2.025 64 N HA -0.172 4.568 4.740 -0.000 0.000 0.194 64 N C 1.648 176.978 175.510 -0.301 0.000 1.044 64 N CA 1.617 54.389 53.050 -0.464 0.000 0.851 64 N CB -0.745 37.022 38.487 -1.201 0.000 1.036 64 N HN 0.363 nan 8.380 nan 0.000 0.422 65 L N 1.595 122.772 121.223 -0.077 0.000 1.997 65 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 65 L C 2.211 179.090 176.870 0.016 0.000 1.074 65 L CA 1.994 56.907 54.840 0.122 0.000 0.763 65 L CB -1.302 40.876 42.059 0.198 0.000 0.890 65 L HN 0.224 nan 8.230 nan 0.000 0.434 66 A N -0.687 122.127 122.820 -0.011 0.000 1.971 66 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 66 A C 2.281 179.836 177.584 -0.048 0.000 1.182 66 A CA 2.525 54.545 52.037 -0.027 0.000 0.649 66 A CB -0.967 18.015 19.000 -0.031 0.000 0.818 66 A HN 0.599 nan 8.150 nan 0.000 0.458 67 I N -0.922 119.604 120.570 -0.075 0.000 2.277 67 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 67 I C 2.987 179.055 176.117 -0.082 0.000 1.094 67 I CA 0.838 62.087 61.300 -0.085 0.000 1.393 67 I CB -0.453 37.481 38.000 -0.110 0.000 1.078 67 I HN 0.339 nan 8.210 nan 0.000 0.417 68 A N 1.117 123.892 122.820 -0.075 0.000 1.873 68 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 68 A C 2.390 179.936 177.584 -0.064 0.000 1.193 68 A CA 1.822 53.812 52.037 -0.078 0.000 0.629 68 A CB -0.715 18.272 19.000 -0.021 0.000 0.826 68 A HN 0.284 nan 8.150 nan 0.000 0.447 69 R N -1.058 119.423 120.500 -0.033 0.000 2.103 69 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 69 R C 2.382 178.660 176.300 -0.037 0.000 1.132 69 R CA 2.152 58.235 56.100 -0.027 0.000 0.925 69 R CB -1.126 29.168 30.300 -0.010 0.000 0.842 69 R HN 0.571 nan 8.270 nan 0.000 0.430 70 T N 1.284 115.815 114.554 -0.038 0.000 2.680 70 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 70 T C 1.860 176.529 174.700 -0.051 0.000 1.033 70 T CA 1.752 63.829 62.100 -0.040 0.000 1.152 70 T CB -0.294 68.548 68.868 -0.043 0.000 0.859 70 T HN 0.199 nan 8.240 nan 0.000 0.452 71 I N 1.451 121.977 120.570 -0.074 0.000 2.394 71 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 71 I C 2.727 178.794 176.117 -0.082 0.000 1.136 71 I CA 1.211 62.458 61.300 -0.089 0.000 1.425 71 I CB -0.318 37.605 38.000 -0.127 0.000 1.079 71 I HN 0.340 nan 8.210 nan 0.000 0.425 72 S N -0.526 115.123 115.700 -0.084 0.000 2.348 72 S HA -0.137 4.332 4.470 -0.000 0.000 0.219 72 S C 1.995 176.581 174.600 -0.024 0.000 1.033 72 S CA 1.420 59.575 58.200 -0.075 0.000 0.974 72 S CB -0.995 62.148 63.200 -0.094 0.000 0.868 72 S HN 0.297 nan 8.310 nan 0.000 0.459 73 T N 2.134 116.679 114.554 -0.016 0.000 2.869 73 T HA -0.085 4.264 4.350 -0.000 0.000 0.270 73 T C 1.780 176.496 174.700 0.028 0.000 1.082 73 T CA 1.870 63.975 62.100 0.009 0.000 1.123 73 T CB -0.820 68.051 68.868 0.005 0.000 0.856 73 T HN 0.572 nan 8.240 nan 0.000 0.499 74 T N 2.230 116.792 114.554 0.013 0.000 2.706 74 T HA 0.009 4.359 4.350 -0.000 0.000 0.255 74 T C 2.135 176.891 174.700 0.093 0.000 1.048 74 T CA 0.799 62.917 62.100 0.030 0.000 1.153 74 T CB -0.266 68.592 68.868 -0.017 0.000 0.865 74 T HN 0.164 nan 8.240 nan 0.000 0.414 75 M N 1.456 121.111 119.600 0.091 0.000 2.147 75 M HA -0.227 4.253 4.480 -0.000 0.000 0.253 75 M C 2.130 178.603 176.300 0.288 0.000 1.075 75 M CA 1.827 57.272 55.300 0.242 0.000 1.085 75 M CB -1.430 31.317 32.600 0.244 0.000 1.305 75 M HN 0.383 nan 8.290 nan 0.000 0.409 76 E N -0.367 119.938 120.200 0.174 0.000 2.187 76 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 76 E C 1.432 178.123 176.600 0.150 0.000 1.004 76 E CA 1.534 58.022 56.400 0.148 0.000 0.813 76 E CB -0.133 29.616 29.700 0.082 0.000 0.736 76 E HN 0.432 nan 8.360 nan 0.000 0.468 77 S N -0.416 115.378 115.700 0.158 0.000 2.614 77 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 77 S C -0.497 174.232 174.600 0.216 0.000 0.952 77 S CA -0.328 57.960 58.200 0.146 0.000 0.949 77 S CB 0.121 63.386 63.200 0.107 0.000 0.786 77 S HN 0.223 nan 8.310 nan 0.000 0.478 78 Y N 2.955 123.317 120.300 0.103 0.000 2.717 78 Y HA 0.367 4.917 4.550 -0.000 0.000 0.329 78 Y C 0.746 176.702 175.900 0.093 0.000 1.017 78 Y CA -1.201 56.967 58.100 0.114 0.000 1.275 78 Y CB 0.178 38.745 38.460 0.180 0.000 1.109 78 Y HN -0.005 nan 8.280 nan 0.000 0.511 79 E N 1.353 121.461 120.200 -0.154 0.000 2.299 79 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 79 E C 1.425 177.768 176.600 -0.429 0.000 0.998 79 E CA 0.677 56.941 56.400 -0.227 0.000 0.851 79 E CB 0.006 29.635 29.700 -0.119 0.000 0.795 79 E HN 0.629 nan 8.360 nan 0.000 0.492 80 T N 1.736 115.898 114.554 -0.652 0.000 3.202 80 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 80 T C 1.017 175.249 174.700 -0.780 0.000 1.183 80 T CA 0.594 62.302 62.100 -0.653 0.000 1.055 80 T CB -0.518 67.986 68.868 -0.608 0.000 0.898 80 T HN 0.229 nan 8.240 nan 0.000 0.555 81 A N 2.566 124.861 122.820 -0.874 0.000 1.750 81 A HA -0.170 4.150 4.320 -0.000 0.000 0.239 81 A C 0.563 177.793 177.584 -0.590 0.000 1.168 81 A CA 0.323 51.864 52.037 -0.827 0.000 0.801 81 A CB -0.974 17.267 19.000 -1.265 0.000 1.081 81 A HN 0.385 nan 8.150 nan 0.000 0.324 82 D N 0.374 120.772 120.400 -0.003 0.000 2.347 82 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 82 D C 1.441 177.895 176.300 0.256 0.000 1.149 82 D CA -0.478 53.584 54.000 0.104 0.000 0.850 82 D CB 0.436 41.332 40.800 0.160 0.000 1.061 82 D HN 0.483 nan 8.370 nan 0.000 0.487 83 R N 2.498 123.006 120.500 0.013 0.000 2.091 83 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 83 R C 0.972 177.344 176.300 0.120 0.000 1.136 83 R CA 1.142 57.142 56.100 -0.167 0.000 0.959 83 R CB 0.095 30.067 30.300 -0.547 0.000 0.856 83 R HN 0.519 nan 8.270 nan 0.000 0.437 84 D N 0.398 120.877 120.400 0.132 0.000 2.097 84 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 84 D C 1.771 178.190 176.300 0.199 0.000 0.989 84 D CA 1.078 55.186 54.000 0.180 0.000 0.827 84 D CB -0.166 40.723 40.800 0.148 0.000 0.966 84 D HN 0.332 nan 8.370 nan 0.000 0.456 85 E N 0.691 121.006 120.200 0.193 0.000 2.085 85 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 85 E C 1.996 178.685 176.600 0.148 0.000 0.994 85 E CA 1.181 57.686 56.400 0.175 0.000 0.801 85 E CB 0.017 29.852 29.700 0.224 0.000 0.743 85 E HN 0.171 nan 8.360 nan 0.000 0.453 86 A N 0.939 123.890 122.820 0.220 0.000 1.865 86 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 86 A C 2.211 179.921 177.584 0.210 0.000 1.191 86 A CA 1.409 53.557 52.037 0.184 0.000 0.623 86 A CB -0.853 18.405 19.000 0.430 0.000 0.826 86 A HN 0.350 nan 8.150 nan 0.000 0.444 87 L N -0.682 120.742 121.223 0.335 0.000 2.187 87 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 87 L C 2.563 179.634 176.870 0.335 0.000 1.100 87 L CA 0.887 55.962 54.840 0.393 0.000 0.765 87 L CB -0.288 42.019 42.059 0.414 0.000 0.904 87 L HN 0.468 nan 8.230 nan 0.000 0.437 88 L N -0.446 120.886 121.223 0.183 0.000 2.068 88 L HA -0.180 4.160 4.340 -0.000 0.000 0.204 88 L C 2.477 179.325 176.870 -0.037 0.000 1.076 88 L CA 1.387 56.264 54.840 0.062 0.000 0.753 88 L CB -0.112 41.983 42.059 0.061 0.000 0.910 88 L HN 0.214 nan 8.230 nan 0.000 0.439 89 I N -0.011 120.549 120.570 -0.017 0.000 2.118 89 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 89 I C 2.553 178.621 176.117 -0.081 0.000 1.070 89 I CA 1.486 62.748 61.300 -0.063 0.000 1.327 89 I CB -0.354 37.599 38.000 -0.080 0.000 1.034 89 I HN 0.295 nan 8.210 nan 0.000 0.405 90 L N 0.311 121.521 121.223 -0.022 0.000 1.994 90 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 90 L C 2.700 179.448 176.870 -0.203 0.000 1.071 90 L CA 1.635 56.471 54.840 -0.006 0.000 0.745 90 L CB -0.650 41.528 42.059 0.198 0.000 0.892 90 L HN 0.323 nan 8.230 nan 0.000 0.431 91 E N 0.344 120.230 120.200 -0.523 0.000 2.023 91 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 91 E C 1.979 178.229 176.600 -0.583 0.000 1.003 91 E CA 1.501 57.229 56.400 -1.119 0.000 0.809 91 E CB -0.002 28.818 29.700 -1.467 0.000 0.755 91 E HN 0.411 nan 8.360 nan 0.000 0.449 92 N N 0.529 119.012 118.700 -0.361 0.000 2.192 92 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 92 N C 2.020 177.410 175.510 -0.201 0.000 1.013 92 N CA 0.957 53.861 53.050 -0.243 0.000 0.863 92 N CB -0.212 38.179 38.487 -0.160 0.000 0.990 92 N HN 0.282 nan 8.380 nan 0.000 0.430 93 L N 0.549 121.662 121.223 -0.184 0.000 2.072 93 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 93 L C 2.397 179.179 176.870 -0.148 0.000 1.079 93 L CA 0.528 55.282 54.840 -0.143 0.000 0.752 93 L CB -0.381 41.609 42.059 -0.115 0.000 0.906 93 L HN 0.210 nan 8.230 nan 0.000 0.436 94 L N 0.352 121.474 121.223 -0.169 0.000 2.079 94 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 94 L C 2.665 179.435 176.870 -0.167 0.000 1.081 94 L CA 1.685 56.440 54.840 -0.143 0.000 0.752 94 L CB -0.381 41.594 42.059 -0.141 0.000 0.896 94 L HN 0.315 nan 8.230 nan 0.000 0.433 95 R N -0.227 120.145 120.500 -0.212 0.000 2.119 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.222 95 R C 1.474 177.682 176.300 -0.152 0.000 1.088 95 R CA 1.563 57.551 56.100 -0.186 0.000 0.984 95 R CB -0.033 30.140 30.300 -0.211 0.000 0.884 95 R HN 0.298 nan 8.270 nan 0.000 0.447 96 D N -0.432 119.879 120.400 -0.148 0.000 2.328 96 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 96 D C -0.655 175.560 176.300 -0.142 0.000 1.072 96 D CA 0.171 54.092 54.000 -0.131 0.000 0.850 96 D CB 0.211 40.941 40.800 -0.116 0.000 0.922 96 D HN 0.073 nan 8.370 nan 0.000 0.516 97 N N 0.612 119.219 118.700 -0.155 0.000 2.752 97 N HA 0.114 4.854 4.740 -0.000 0.000 0.260 97 N C -2.138 173.250 175.510 -0.204 0.000 1.562 97 N CA -0.989 51.955 53.050 -0.176 0.000 0.788 97 N CB 1.921 40.322 38.487 -0.145 0.000 1.192 97 N HN 0.026 nan 8.380 nan 0.000 0.503 98 P HA -0.185 nan 4.420 nan 0.000 0.218 98 P C 0.647 177.801 177.300 -0.243 0.000 1.154 98 P CA 1.705 64.640 63.100 -0.275 0.000 0.872 98 P CB 0.141 31.594 31.700 -0.411 0.000 0.790 99 H N -2.205 116.730 119.070 -0.225 0.000 2.539 99 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 99 H C 0.788 175.862 175.328 -0.422 0.000 0.982 99 H CA -0.658 55.106 56.048 -0.473 0.000 1.146 99 H CB -0.319 29.043 29.762 -0.666 0.000 1.382 99 H HN 0.102 nan 8.280 nan 0.000 0.577 100 L N 1.380 122.515 121.223 -0.147 0.000 2.326 100 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 100 L C 1.265 178.113 176.870 -0.035 0.000 1.092 100 L CA -0.132 54.657 54.840 -0.084 0.000 0.810 100 L CB 1.596 43.617 42.059 -0.063 0.000 1.153 100 L HN 0.316 nan 8.230 nan 0.000 0.439 101 L N 2.196 123.431 121.223 0.021 0.000 2.027 101 L HA 0.058 4.398 4.340 -0.000 0.000 0.206 101 L C 0.798 177.692 176.870 0.039 0.000 1.074 101 L CA 1.260 56.128 54.840 0.047 0.000 0.745 101 L CB 0.157 42.271 42.059 0.092 0.000 0.898 101 L HN 0.780 nan 8.230 nan 0.000 0.433 102 G N -1.671 107.198 108.800 0.115 0.000 2.698 102 G HA2 0.458 4.418 3.960 -0.000 0.000 0.293 102 G HA3 0.458 4.418 3.960 -0.000 0.000 0.293 102 G C -1.287 173.809 174.900 0.326 0.000 1.437 102 G CA 0.120 45.306 45.100 0.143 0.000 0.852 102 G HN 0.085 nan 8.290 nan 0.000 0.499 103 T N -1.771 112.989 114.554 0.343 0.000 2.924 103 T HA 0.866 5.216 4.350 -0.000 0.000 0.291 103 T C -0.873 174.161 174.700 0.557 0.000 1.045 103 T CA -0.887 61.433 62.100 0.366 0.000 1.015 103 T CB 1.831 70.777 68.868 0.130 0.000 1.103 103 T HN 1.768 nan 8.240 nan 0.000 0.496 104 Y N -1.869 118.506 120.300 0.125 0.000 2.522 104 Y HA 0.678 5.228 4.550 -0.000 0.000 0.326 104 Y C -2.026 173.851 175.900 -0.039 0.000 1.198 104 Y CA -1.548 56.591 58.100 0.065 0.000 1.112 104 Y CB 0.458 38.968 38.460 0.084 0.000 1.342 104 Y HN 0.630 nan 8.280 nan 0.000 0.460 105 V N 2.334 122.192 119.914 -0.093 0.000 2.864 105 V HA 0.979 5.099 4.120 -0.000 0.000 0.314 105 V C -0.726 175.267 176.094 -0.169 0.000 1.073 105 V CA -0.217 61.956 62.300 -0.212 0.000 0.956 105 V CB 1.802 33.474 31.823 -0.251 0.000 1.023 105 V HN 1.262 nan 8.190 nan 0.000 0.435 106 A N 4.123 126.833 122.820 -0.183 0.000 2.465 106 A HA 0.830 5.150 4.320 -0.000 0.000 0.292 106 A C -1.593 175.929 177.584 -0.104 0.000 1.041 106 A CA -0.322 51.679 52.037 -0.060 0.000 0.718 106 A CB 1.017 20.072 19.000 0.092 0.000 1.266 106 A HN 0.548 nan 8.150 nan 0.000 0.403 107 F N 1.356 121.289 119.950 -0.028 0.000 2.508 107 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 107 F C 0.670 176.513 175.800 0.072 0.000 1.090 107 F CA -0.487 57.537 58.000 0.040 0.000 0.945 107 F CB 1.650 40.708 39.000 0.097 0.000 1.156 107 F HN 0.524 nan 8.300 nan 0.000 0.463 108 E N 3.018 123.387 120.200 0.282 0.000 2.568 108 E HA -0.004 4.346 4.350 -0.000 0.000 0.262 108 E C -2.325 174.412 176.600 0.227 0.000 0.961 108 E CA -1.359 55.197 56.400 0.260 0.000 0.945 108 E CB -0.095 29.730 29.700 0.208 0.000 0.924 108 E HN 0.156 nan 8.360 nan 0.000 0.467 109 P HA -0.127 nan 4.420 nan 0.000 0.258 109 P C -0.078 177.309 177.300 0.146 0.000 1.172 109 P CA 0.704 63.898 63.100 0.156 0.000 0.762 109 P CB 0.266 32.048 31.700 0.137 0.000 0.764 110 D N 1.696 122.180 120.400 0.141 0.000 3.028 110 D HA -0.222 4.418 4.640 -0.000 0.000 0.207 110 D C 1.087 177.449 176.300 0.104 0.000 1.100 110 D CA 1.483 55.545 54.000 0.104 0.000 0.995 110 D CB -1.298 39.549 40.800 0.077 0.000 1.108 110 D HN 0.472 nan 8.370 nan 0.000 0.421 111 A N -0.588 122.337 122.820 0.176 0.000 2.172 111 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 111 A C 1.823 179.523 177.584 0.195 0.000 1.154 111 A CA 1.354 53.528 52.037 0.229 0.000 0.701 111 A CB -0.452 18.760 19.000 0.353 0.000 0.789 111 A HN 0.481 nan 8.150 nan 0.000 0.465 112 F N 0.251 120.075 119.950 -0.211 0.000 2.390 112 F HA 0.077 4.604 4.527 -0.000 0.000 0.281 112 F C 1.261 176.878 175.800 -0.305 0.000 1.016 112 F CA 0.926 58.584 58.000 -0.570 0.000 1.286 112 F CB 0.602 39.020 39.000 -0.970 0.000 1.134 112 F HN 0.344 nan 8.300 nan 0.000 0.597 113 D N -1.399 118.679 120.400 -0.537 0.000 2.516 113 D HA 0.207 4.847 4.640 -0.000 0.000 0.241 113 D C 1.225 177.379 176.300 -0.243 0.000 1.246 113 D CA 0.643 54.307 54.000 -0.559 0.000 0.808 113 D CB 0.361 40.693 40.800 -0.780 0.000 1.147 113 D HN 0.429 nan 8.370 nan 0.000 0.527 114 G N 1.125 109.849 108.800 -0.127 0.000 2.162 114 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 114 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 114 G C 0.258 175.150 174.900 -0.013 0.000 0.976 114 G CA 0.444 45.515 45.100 -0.048 0.000 0.655 114 G HN 0.476 nan 8.290 nan 0.000 0.533 115 K N 0.193 120.599 120.400 0.010 0.000 3.202 115 K HA 0.339 4.658 4.320 -0.000 0.000 0.206 115 K C 0.297 176.996 176.600 0.165 0.000 1.142 115 K CA -0.330 55.998 56.287 0.068 0.000 0.979 115 K CB 0.845 33.392 32.500 0.078 0.000 0.863 115 K HN 0.001 nan 8.250 nan 0.000 0.479 116 D N 1.966 122.448 120.400 0.136 0.000 2.133 116 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 116 D C 1.946 178.340 176.300 0.157 0.000 0.997 116 D CA 1.633 55.739 54.000 0.177 0.000 0.840 116 D CB 0.022 40.910 40.800 0.146 0.000 0.947 116 D HN 0.436 nan 8.370 nan 0.000 0.452 117 A N 0.896 123.768 122.820 0.086 0.000 1.933 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 117 A C 2.017 179.590 177.584 -0.018 0.000 1.175 117 A CA 1.436 53.496 52.037 0.038 0.000 0.628 117 A CB -0.544 18.467 19.000 0.018 0.000 0.814 117 A HN 0.213 nan 8.150 nan 0.000 0.444 118 E N -1.686 118.472 120.200 -0.071 0.000 2.209 118 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 118 E C 0.450 176.785 176.600 -0.442 0.000 0.993 118 E CA 1.173 57.404 56.400 -0.282 0.000 0.819 118 E CB -0.184 29.256 29.700 -0.433 0.000 0.745 118 E HN 0.867 nan 8.360 nan 0.000 0.477 119 Y N -0.573 119.654 120.300 -0.121 0.000 2.607 119 Y HA 0.099 4.649 4.550 -0.000 0.000 0.266 119 Y C 0.908 176.708 175.900 -0.165 0.000 1.178 119 Y CA -0.061 57.892 58.100 -0.245 0.000 1.226 119 Y CB 1.015 39.211 38.460 -0.440 0.000 1.144 119 Y HN -0.238 nan 8.280 nan 0.000 0.528 120 T N 2.772 117.334 114.554 0.013 0.000 4.578 120 T HA 0.025 4.375 4.350 -0.000 0.000 0.236 120 T C -0.271 174.458 174.700 0.048 0.000 1.038 120 T CA 0.637 62.768 62.100 0.052 0.000 1.067 120 T CB -1.222 67.668 68.868 0.037 0.000 1.390 120 T HN 0.466 nan 8.240 nan 0.000 1.076 121 N N 1.162 119.910 118.700 0.080 0.000 3.741 121 N HA -0.109 4.631 4.740 -0.000 0.000 0.259 121 N C -0.219 175.329 175.510 0.065 0.000 1.060 121 N CA 0.516 53.618 53.050 0.086 0.000 0.673 121 N CB -1.310 37.214 38.487 0.062 0.000 1.261 121 N HN 0.563 nan 8.380 nan 0.000 0.602 122 S N -0.154 115.593 115.700 0.078 0.000 2.646 122 S HA 0.745 5.215 4.470 -0.000 0.000 0.273 122 S C -2.033 172.670 174.600 0.171 0.000 1.168 122 S CA -0.957 57.300 58.200 0.096 0.000 1.013 122 S CB 1.011 64.263 63.200 0.086 0.000 1.098 122 S HN 0.188 nan 8.310 nan 0.000 0.544 123 P HA 0.414 nan 4.420 nan 0.000 0.274 123 P C 0.413 177.844 177.300 0.220 0.000 1.246 123 P CA 0.566 63.750 63.100 0.140 0.000 0.795 123 P CB 0.638 32.390 31.700 0.086 0.000 1.006 124 A N -0.796 122.070 122.820 0.077 0.000 4.152 124 A HA -0.249 4.071 4.320 -0.000 0.000 0.256 124 A C 0.453 177.989 177.584 -0.079 0.000 0.844 124 A CA 1.698 53.711 52.037 -0.040 0.000 1.324 124 A CB -2.946 16.003 19.000 -0.085 0.000 1.032 124 A HN 0.766 nan 8.150 nan 0.000 0.773 125 H N 0.017 119.138 119.070 0.086 0.000 2.760 125 H HA 0.645 5.201 4.556 -0.000 0.000 0.301 125 H C 0.509 175.896 175.328 0.099 0.000 1.498 125 H CA 0.083 56.201 56.048 0.116 0.000 1.525 125 H CB 0.513 30.371 29.762 0.160 0.000 1.771 125 H HN 0.697 nan 8.280 nan 0.000 0.827 126 D N -2.130 118.425 120.400 0.258 0.000 2.867 126 D HA 0.166 4.805 4.640 -0.000 0.000 0.308 126 D C 1.490 177.887 176.300 0.161 0.000 1.202 126 D CA -0.333 53.771 54.000 0.173 0.000 1.035 126 D CB -0.117 40.780 40.800 0.162 0.000 1.427 126 D HN 0.605 nan 8.370 nan 0.000 0.570 127 G N -0.852 108.021 108.800 0.122 0.000 2.507 127 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 127 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 127 G C 1.257 176.227 174.900 0.117 0.000 1.119 127 G CA 2.091 47.251 45.100 0.101 0.000 0.751 127 G HN 0.728 nan 8.290 nan 0.000 0.574 128 T N -2.776 111.870 114.554 0.153 0.000 3.107 128 T HA 0.375 4.725 4.350 -0.000 0.000 0.249 128 T C 2.039 176.842 174.700 0.172 0.000 1.096 128 T CA 0.874 63.068 62.100 0.156 0.000 1.012 128 T CB 0.083 69.062 68.868 0.186 0.000 0.977 128 T HN 1.230 nan 8.240 nan 0.000 0.527 129 G N 2.245 111.168 108.800 0.205 0.000 2.219 129 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.271 129 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.271 129 G C 0.364 175.445 174.900 0.301 0.000 0.991 129 G CA 0.277 45.532 45.100 0.259 0.000 0.685 129 G HN 0.639 nan 8.290 nan 0.000 0.531 130 R N -0.840 119.801 120.500 0.234 0.000 2.640 130 R HA 0.105 4.445 4.340 -0.000 0.000 0.270 130 R C 0.142 176.609 176.300 0.277 0.000 1.024 130 R CA -0.469 55.752 56.100 0.201 0.000 1.085 130 R CB 0.159 30.493 30.300 0.056 0.000 0.963 130 R HN 0.110 nan 8.270 nan 0.000 0.426 131 F N 4.293 124.291 119.950 0.079 0.000 2.556 131 F HA 0.039 4.566 4.527 -0.000 0.000 0.344 131 F C 0.574 176.343 175.800 -0.052 0.000 1.255 131 F CA -0.703 57.283 58.000 -0.022 0.000 1.091 131 F CB -0.007 38.928 39.000 -0.108 0.000 1.325 131 F HN 0.221 nan 8.300 nan 0.000 0.627 132 V N 4.673 124.476 119.914 -0.186 0.000 2.727 132 V HA 0.418 4.538 4.120 -0.000 0.000 0.336 132 V C -2.718 173.226 176.094 -0.250 0.000 1.228 132 V CA -1.525 60.614 62.300 -0.268 0.000 1.270 132 V CB 0.071 31.696 31.823 -0.330 0.000 1.486 132 V HN 0.397 nan 8.190 nan 0.000 0.638 133 P HA 0.128 nan 4.420 nan 0.000 0.271 133 P C -1.268 176.003 177.300 -0.048 0.000 1.233 133 P CA 0.375 63.297 63.100 -0.296 0.000 0.764 133 P CB 0.773 32.213 31.700 -0.432 0.000 0.825 134 Y N 4.106 124.302 120.300 -0.175 0.000 2.587 134 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 134 Y C -0.857 174.991 175.900 -0.087 0.000 0.980 134 Y CA -1.997 56.055 58.100 -0.081 0.000 1.272 134 Y CB 0.238 38.634 38.460 -0.107 0.000 1.094 134 Y HN 0.363 nan 8.280 nan 0.000 0.503 135 W N 7.960 129.223 121.300 -0.061 0.000 2.510 135 W HA 0.195 4.855 4.660 -0.000 0.000 0.388 135 W C 0.087 176.385 176.519 -0.370 0.000 1.092 135 W CA -0.074 57.163 57.345 -0.181 0.000 1.562 135 W CB 0.066 29.484 29.460 -0.071 0.000 1.603 135 W HN 0.636 nan 8.180 nan 0.000 0.396 136 N N 0.886 119.422 118.700 -0.274 0.000 2.328 136 N HA 0.452 5.192 4.740 -0.000 0.000 0.299 136 N C -0.165 175.290 175.510 -0.092 0.000 1.179 136 N CA -1.056 51.785 53.050 -0.349 0.000 0.793 136 N CB 1.658 39.656 38.487 -0.816 0.000 1.366 136 N HN 0.119 nan 8.380 nan 0.000 0.493 137 K N 0.639 121.002 120.400 -0.062 0.000 2.500 137 K HA 0.222 4.542 4.320 -0.000 0.000 0.206 137 K C 0.691 177.285 176.600 -0.010 0.000 1.034 137 K CA -0.100 56.181 56.287 -0.010 0.000 1.179 137 K CB 0.031 32.533 32.500 0.004 0.000 0.884 137 K HN 0.593 nan 8.250 nan 0.000 0.493 138 M N 0.774 120.350 119.600 -0.040 0.000 2.629 138 M HA -0.085 4.395 4.480 -0.000 0.000 0.257 138 M C 0.018 176.319 176.300 0.002 0.000 1.071 138 M CA 1.106 56.402 55.300 -0.007 0.000 1.077 138 M CB 0.139 32.743 32.600 0.007 0.000 1.423 138 M HN 0.108 nan 8.290 nan 0.000 0.508 139 N N -0.300 118.401 118.700 0.002 0.000 2.723 139 N HA 0.219 4.959 4.740 -0.000 0.000 0.290 139 N C 0.692 176.213 175.510 0.020 0.000 1.882 139 N CA 0.502 53.559 53.050 0.010 0.000 0.851 139 N CB 0.837 39.326 38.487 0.004 0.000 1.234 139 N HN 0.368 nan 8.380 nan 0.000 0.491 140 G N 0.441 109.257 108.800 0.027 0.000 3.209 140 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.228 140 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.228 140 G C 0.740 175.657 174.900 0.028 0.000 1.262 140 G CA 1.682 46.801 45.100 0.031 0.000 1.033 140 G HN 0.517 nan 8.290 nan 0.000 0.574 141 T N 0.506 115.076 114.554 0.027 0.000 2.816 141 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 141 T C 0.653 175.384 174.700 0.052 0.000 0.993 141 T CA 0.727 62.849 62.100 0.036 0.000 0.994 141 T CB 0.968 69.858 68.868 0.037 0.000 1.025 141 T HN 1.412 nan 8.240 nan 0.000 0.529 142 A N 2.968 125.840 122.820 0.087 0.000 3.095 142 A HA 0.557 4.877 4.320 -0.000 0.000 0.301 142 A C 0.504 178.311 177.584 0.371 0.000 1.432 142 A CA -0.687 51.452 52.037 0.171 0.000 1.140 142 A CB -0.546 18.510 19.000 0.094 0.000 1.174 142 A HN 0.793 nan 8.150 nan 0.000 0.546 143 S N -0.206 115.611 115.700 0.196 0.000 2.722 143 S HA 0.762 5.232 4.470 -0.000 0.000 0.292 143 S C -0.128 174.263 174.600 -0.349 0.000 1.135 143 S CA -0.746 57.461 58.200 0.012 0.000 1.003 143 S CB 1.628 64.793 63.200 -0.057 0.000 1.067 143 S HN 0.349 nan 8.310 nan 0.000 0.546 144 V N 0.502 119.958 119.914 -0.764 0.000 2.667 144 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 144 V C -0.008 175.818 176.094 -0.447 0.000 1.048 144 V CA -0.093 61.622 62.300 -0.975 0.000 0.928 144 V CB 1.371 32.342 31.823 -1.421 0.000 1.004 144 V HN 1.310 nan 8.190 nan 0.000 0.444 145 A N 6.171 128.814 122.820 -0.296 0.000 2.604 145 A HA 0.859 5.179 4.320 -0.000 0.000 0.295 145 A C -3.116 174.459 177.584 -0.016 0.000 1.067 145 A CA -1.395 50.577 52.037 -0.109 0.000 0.683 145 A CB 2.179 21.156 19.000 -0.039 0.000 1.281 145 A HN 0.545 nan 8.150 nan 0.000 0.407 146 P HA 0.261 nan 4.420 nan 0.000 0.268 146 P C -0.170 177.198 177.300 0.113 0.000 1.204 146 P CA 0.217 63.339 63.100 0.036 0.000 0.768 146 P CB 0.441 32.182 31.700 0.069 0.000 0.842 147 L N 2.703 124.000 121.223 0.123 0.000 2.472 147 L HA 0.127 4.467 4.340 -0.000 0.000 0.273 147 L C 0.929 177.967 176.870 0.279 0.000 1.254 147 L CA 0.284 55.233 54.840 0.181 0.000 0.823 147 L CB -0.257 41.896 42.059 0.156 0.000 1.096 147 L HN 0.305 nan 8.230 nan 0.000 0.521 148 L N 0.150 121.542 121.223 0.282 0.000 2.371 148 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 148 L C -0.375 176.485 176.870 -0.017 0.000 1.006 148 L CA -0.944 53.849 54.840 -0.078 0.000 0.818 148 L CB 1.682 43.453 42.059 -0.480 0.000 1.354 148 L HN 0.661 nan 8.230 nan 0.000 0.415 149 H N 0.722 119.752 119.070 -0.065 0.000 2.690 149 H HA -0.230 4.326 4.556 -0.000 0.000 0.309 149 H C 0.207 175.486 175.328 -0.082 0.000 1.138 149 H CA 1.164 57.162 56.048 -0.083 0.000 1.142 149 H CB -2.041 27.774 29.762 0.088 0.000 1.410 149 H HN 0.708 nan 8.280 nan 0.000 0.409 150 Y N -1.099 119.227 120.300 0.042 0.000 2.490 150 Y HA 0.261 4.811 4.550 -0.000 0.000 0.281 150 Y C 0.928 176.674 175.900 -0.257 0.000 1.174 150 Y CA -0.203 57.752 58.100 -0.243 0.000 1.295 150 Y CB 0.275 38.476 38.460 -0.431 0.000 1.062 150 Y HN -0.045 nan 8.280 nan 0.000 0.522 151 D N -0.178 120.118 120.400 -0.174 0.000 2.427 151 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 151 D C 1.055 177.352 176.300 -0.007 0.000 1.157 151 D CA 0.706 54.689 54.000 -0.027 0.000 0.828 151 D CB 0.354 41.117 40.800 -0.061 0.000 0.974 151 D HN 0.510 nan 8.370 nan 0.000 0.498 152 S N -2.572 113.124 115.700 -0.008 0.000 2.961 152 S HA 0.046 4.516 4.470 -0.000 0.000 0.253 152 S C 0.764 175.359 174.600 -0.008 0.000 1.029 152 S CA -0.397 57.803 58.200 0.001 0.000 1.087 152 S CB 0.301 63.504 63.200 0.004 0.000 0.932 152 S HN -0.011 nan 8.310 nan 0.000 0.418 153 S N 3.167 118.872 115.700 0.009 0.000 2.585 153 S HA 0.295 4.765 4.470 -0.000 0.000 0.273 153 S C 0.207 174.733 174.600 -0.123 0.000 1.339 153 S CA -0.185 58.005 58.200 -0.017 0.000 1.028 153 S CB 0.435 63.731 63.200 0.160 0.000 0.906 153 S HN 0.321 nan 8.310 nan 0.000 0.528 154 D N 1.132 121.454 120.400 -0.130 0.000 2.133 154 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 154 D C 1.665 177.897 176.300 -0.114 0.000 0.997 154 D CA 1.736 55.668 54.000 -0.113 0.000 0.840 154 D CB -0.703 40.044 40.800 -0.088 0.000 0.947 154 D HN 0.880 nan 8.370 nan 0.000 0.452 155 Y N -1.427 118.776 120.300 -0.163 0.000 2.283 155 Y HA -0.280 4.270 4.550 -0.000 0.000 0.285 155 Y C 2.003 177.974 175.900 0.120 0.000 1.176 155 Y CA 1.069 59.149 58.100 -0.033 0.000 1.229 155 Y CB -0.697 37.730 38.460 -0.056 0.000 0.975 155 Y HN 0.122 nan 8.280 nan 0.000 0.537 156 Y N -0.136 119.783 120.300 -0.634 0.000 2.594 156 Y HA 0.085 4.635 4.550 -0.000 0.000 0.283 156 Y C 2.276 178.055 175.900 -0.201 0.000 1.140 156 Y CA 0.376 58.250 58.100 -0.377 0.000 1.261 156 Y CB -0.123 38.050 38.460 -0.477 0.000 1.358 156 Y HN -0.099 nan 8.280 nan 0.000 0.513 157 Q N 0.814 120.591 119.800 -0.039 0.000 2.135 157 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 157 Q C 2.282 178.185 176.000 -0.163 0.000 0.981 157 Q CA 1.565 57.326 55.803 -0.069 0.000 0.856 157 Q CB -0.513 28.206 28.738 -0.032 0.000 0.902 157 Q HN 0.541 nan 8.270 nan 0.000 0.425 158 L N 0.737 121.877 121.223 -0.138 0.000 2.005 158 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 158 L C -0.558 176.206 176.870 -0.176 0.000 1.072 158 L CA 1.322 56.085 54.840 -0.129 0.000 0.744 158 L CB -1.657 40.357 42.059 -0.076 0.000 0.895 158 L HN 0.165 nan 8.230 nan 0.000 0.433 159 P HA -0.201 nan 4.420 nan 0.000 0.218 159 P C 1.312 178.370 177.300 -0.404 0.000 1.149 159 P CA 1.453 64.438 63.100 -0.192 0.000 0.817 159 P CB -0.035 31.598 31.700 -0.112 0.000 0.785 160 K N 0.334 120.341 120.400 -0.654 0.000 1.985 160 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 160 K C 2.164 178.376 176.600 -0.647 0.000 1.047 160 K CA 1.688 57.283 56.287 -1.152 0.000 0.932 160 K CB -0.790 31.164 32.500 -0.910 0.000 0.716 160 K HN -0.079 nan 8.250 nan 0.000 0.439 161 A N 0.507 123.103 122.820 -0.373 0.000 1.892 161 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 161 A C 2.215 179.681 177.584 -0.197 0.000 1.188 161 A CA 2.756 54.654 52.037 -0.232 0.000 0.631 161 A CB -1.242 17.668 19.000 -0.149 0.000 0.822 161 A HN 0.699 nan 8.150 nan 0.000 0.447 162 T N -3.931 110.514 114.554 -0.182 0.000 3.057 162 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 162 T C 0.506 175.138 174.700 -0.112 0.000 1.094 162 T CA 0.773 62.802 62.100 -0.119 0.000 1.088 162 T CB -0.309 68.509 68.868 -0.084 0.000 0.934 162 T HN 0.603 nan 8.240 nan 0.000 0.497 163 E N 0.561 120.664 120.200 -0.161 0.000 2.604 163 E HA -0.176 4.174 4.350 -0.000 0.000 0.255 163 E C -0.504 176.076 176.600 -0.034 0.000 1.164 163 E CA 0.430 56.779 56.400 -0.086 0.000 0.737 163 E CB -0.643 29.029 29.700 -0.046 0.000 1.317 163 E HN 0.368 nan 8.360 nan 0.000 0.417 164 K N 0.544 120.918 120.400 -0.044 0.000 2.395 164 K HA 0.326 4.646 4.320 -0.000 0.000 0.245 164 K C -0.082 176.506 176.600 -0.021 0.000 1.017 164 K CA -0.914 55.360 56.287 -0.023 0.000 0.852 164 K CB 0.886 33.372 32.500 -0.023 0.000 1.311 164 K HN -0.119 nan 8.250 nan 0.000 0.452 165 D N 0.041 120.435 120.400 -0.010 0.000 2.325 165 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 165 D C -0.248 176.046 176.300 -0.011 0.000 1.328 165 D CA 0.185 54.182 54.000 -0.004 0.000 0.918 165 D CB 0.464 41.268 40.800 0.006 0.000 1.156 165 D HN 0.042 nan 8.370 nan 0.000 0.485 166 V N 0.453 120.364 119.914 -0.005 0.000 2.882 166 V HA 0.112 4.232 4.120 -0.000 0.000 0.295 166 V C -0.995 175.067 176.094 -0.053 0.000 1.273 166 V CA -0.925 61.364 62.300 -0.020 0.000 0.949 166 V CB 1.937 33.758 31.823 -0.004 0.000 1.071 166 V HN 0.312 nan 8.190 nan 0.000 0.432 167 L N 4.988 126.126 121.223 -0.142 0.000 2.264 167 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 167 L C 0.817 177.627 176.870 -0.100 0.000 1.039 167 L CA 0.516 55.171 54.840 -0.308 0.000 0.829 167 L CB 1.243 42.925 42.059 -0.628 0.000 1.211 167 L HN 1.002 nan 8.230 nan 0.000 0.427 168 T N 1.501 116.066 114.554 0.019 0.000 2.748 168 T HA 0.241 4.591 4.350 -0.000 0.000 0.304 168 T C 0.431 175.292 174.700 0.269 0.000 1.041 168 T CA -0.587 61.588 62.100 0.126 0.000 1.033 168 T CB 0.468 69.405 68.868 0.115 0.000 0.995 168 T HN 0.582 nan 8.240 nan 0.000 0.536 169 E N 1.937 122.281 120.200 0.240 0.000 2.392 169 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 169 E C -2.137 174.677 176.600 0.356 0.000 1.108 169 E CA -2.005 54.551 56.400 0.260 0.000 0.916 169 E CB 0.337 30.135 29.700 0.163 0.000 0.989 169 E HN 0.562 nan 8.360 nan 0.000 0.432 170 P HA 0.060 nan 4.420 nan 0.000 0.271 170 P C -0.969 176.654 177.300 0.537 0.000 1.220 170 P CA 0.225 63.571 63.100 0.409 0.000 0.768 170 P CB 0.018 31.885 31.700 0.279 0.000 0.848 171 Y N 0.883 121.368 120.300 0.309 0.000 2.576 171 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 171 Y C -1.390 174.648 175.900 0.230 0.000 1.018 171 Y CA -2.615 55.650 58.100 0.276 0.000 1.050 171 Y CB 0.620 39.196 38.460 0.193 0.000 1.280 171 Y HN 0.131 nan 8.280 nan 0.000 0.474 172 F N 4.102 123.958 119.950 -0.157 0.000 2.404 172 F HA 0.446 4.973 4.527 -0.000 0.000 0.358 172 F C -1.204 174.489 175.800 -0.178 0.000 1.120 172 F CA -0.997 56.687 58.000 -0.526 0.000 1.144 172 F CB 0.172 38.712 39.000 -0.766 0.000 1.133 172 F HN 0.586 nan 8.300 nan 0.000 0.495 173 Y N 5.390 125.285 120.300 -0.676 0.000 2.373 173 Y HA 0.333 4.883 4.550 -0.000 0.000 0.336 173 Y C -0.268 175.373 175.900 -0.432 0.000 0.979 173 Y CA -0.976 56.899 58.100 -0.375 0.000 1.080 173 Y CB 0.847 39.135 38.460 -0.287 0.000 1.190 173 Y HN 0.599 nan 8.280 nan 0.000 0.446 174 E N 4.451 124.276 120.200 -0.626 0.000 2.222 174 E HA -0.243 4.107 4.350 -0.000 0.000 0.189 174 E C 1.147 177.486 176.600 -0.434 0.000 1.415 174 E CA 1.405 57.533 56.400 -0.453 0.000 0.689 174 E CB -1.456 28.030 29.700 -0.356 0.000 1.107 174 E HN 1.255 nan 8.360 nan 0.000 0.350 175 G N -1.248 107.155 108.800 -0.661 0.000 2.249 175 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 175 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 175 G C 0.434 174.785 174.900 -0.915 0.000 0.979 175 G CA 0.651 45.319 45.100 -0.721 0.000 0.644 175 G HN 0.687 nan 8.290 nan 0.000 0.546 176 V N 0.504 119.938 119.914 -0.801 0.000 2.483 176 V HA 0.729 4.849 4.120 -0.000 0.000 0.295 176 V C -0.084 175.735 176.094 -0.458 0.000 1.035 176 V CA -1.288 60.762 62.300 -0.417 0.000 0.896 176 V CB 1.096 32.860 31.823 -0.099 0.000 0.986 176 V HN 0.193 nan 8.190 nan 0.000 0.447 177 F N 8.175 128.131 119.950 0.010 0.000 2.471 177 F HA 0.471 4.998 4.527 -0.000 0.000 0.365 177 F C 0.666 176.476 175.800 0.017 0.000 1.095 177 F CA 0.173 58.251 58.000 0.129 0.000 1.174 177 F CB 0.829 39.992 39.000 0.271 0.000 1.105 177 F HN 0.551 nan 8.300 nan 0.000 0.535 178 M N 2.579 122.204 119.600 0.041 0.000 2.745 178 M HA 0.881 5.361 4.480 -0.000 0.000 0.290 178 M C -1.940 174.406 176.300 0.077 0.000 1.262 178 M CA -1.035 54.270 55.300 0.010 0.000 0.795 178 M CB 2.329 34.845 32.600 -0.139 0.000 1.758 178 M HN 0.136 nan 8.290 nan 0.000 0.461 179 V N 1.325 121.354 119.914 0.193 0.000 2.668 179 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 179 V C -1.077 175.214 176.094 0.329 0.000 1.071 179 V CA -0.353 62.138 62.300 0.318 0.000 0.894 179 V CB 2.539 34.572 31.823 0.349 0.000 1.008 179 V HN 0.998 nan 8.190 nan 0.000 0.425 180 S N 5.142 121.057 115.700 0.359 0.000 2.451 180 S HA 0.648 5.118 4.470 -0.000 0.000 0.301 180 S C -1.121 173.623 174.600 0.240 0.000 1.116 180 S CA -0.471 57.952 58.200 0.372 0.000 1.093 180 S CB 1.000 64.433 63.200 0.390 0.000 1.017 180 S HN 0.537 nan 8.310 nan 0.000 0.482 181 Y N 1.785 122.195 120.300 0.184 0.000 2.595 181 Y HA 0.419 4.969 4.550 -0.000 0.000 0.347 181 Y C 0.174 176.122 175.900 0.080 0.000 1.025 181 Y CA -0.804 57.355 58.100 0.097 0.000 1.295 181 Y CB -0.189 38.301 38.460 0.050 0.000 1.147 181 Y HN 0.331 nan 8.280 nan 0.000 0.515 182 V N 1.677 121.700 119.914 0.182 0.000 2.850 182 V HA 0.684 4.804 4.120 -0.000 0.000 0.315 182 V C -0.143 175.977 176.094 0.044 0.000 1.064 182 V CA -0.852 61.520 62.300 0.119 0.000 0.979 182 V CB 2.080 34.003 31.823 0.166 0.000 1.039 182 V HN 0.591 nan 8.190 nan 0.000 0.452 183 S N 2.949 118.644 115.700 -0.007 0.000 2.603 183 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 183 S C -3.035 171.542 174.600 -0.038 0.000 1.168 183 S CA -1.052 57.136 58.200 -0.019 0.000 0.963 183 S CB 2.281 65.466 63.200 -0.025 0.000 1.078 183 S HN 0.594 nan 8.310 nan 0.000 0.477 184 P HA 0.305 nan 4.420 nan 0.000 0.276 184 P C -0.633 176.646 177.300 -0.035 0.000 1.230 184 P CA -0.369 62.760 63.100 0.047 0.000 0.776 184 P CB 0.339 32.123 31.700 0.140 0.000 0.888 185 I N 4.330 124.799 120.570 -0.169 0.000 2.337 185 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 185 I C 0.580 176.620 176.117 -0.129 0.000 1.046 185 I CA -0.134 61.052 61.300 -0.191 0.000 1.324 185 I CB 0.221 38.003 38.000 -0.364 0.000 1.409 185 I HN 0.141 nan 8.210 nan 0.000 0.494 186 M N 6.714 126.301 119.600 -0.023 0.000 2.027 186 M HA 0.321 4.801 4.480 -0.000 0.000 0.329 186 M C -0.379 175.942 176.300 0.035 0.000 0.971 186 M CA -0.501 54.813 55.300 0.024 0.000 0.933 186 M CB 0.885 33.517 32.600 0.052 0.000 1.392 186 M HN 0.389 nan 8.290 nan 0.000 0.394 187 K N 3.007 123.431 120.400 0.041 0.000 2.310 187 K HA 0.132 4.452 4.320 -0.000 0.000 0.290 187 K C 0.212 176.844 176.600 0.054 0.000 1.077 187 K CA -0.132 56.191 56.287 0.060 0.000 0.922 187 K CB 0.470 33.020 32.500 0.083 0.000 1.057 187 K HN 0.672 nan 8.250 nan 0.000 0.479 188 E N 2.306 122.534 120.200 0.047 0.000 2.012 188 E HA -0.333 4.017 4.350 -0.000 0.000 0.171 188 E C 0.441 177.067 176.600 0.043 0.000 1.512 188 E CA 0.582 57.007 56.400 0.041 0.000 0.577 188 E CB -1.641 28.080 29.700 0.036 0.000 1.034 188 E HN 1.005 nan 8.360 nan 0.000 0.293 189 G N 1.630 110.457 108.800 0.044 0.000 2.299 189 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.237 189 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.237 189 G C 0.055 174.993 174.900 0.063 0.000 1.027 189 G CA 0.482 45.610 45.100 0.046 0.000 0.619 189 G HN 0.561 nan 8.290 nan 0.000 0.513 190 E N -0.552 119.692 120.200 0.073 0.000 2.244 190 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 190 E C -1.163 175.514 176.600 0.129 0.000 0.914 190 E CA -0.979 55.482 56.400 0.101 0.000 0.794 190 E CB 1.837 31.590 29.700 0.088 0.000 1.210 190 E HN 0.206 nan 8.360 nan 0.000 0.414 191 F N 1.570 121.527 119.950 0.011 0.000 2.413 191 F HA 0.356 4.883 4.527 -0.000 0.000 0.359 191 F C 0.632 176.441 175.800 0.015 0.000 1.122 191 F CA -0.197 57.793 58.000 -0.016 0.000 1.160 191 F CB 0.685 39.655 39.000 -0.050 0.000 1.146 191 F HN 0.522 nan 8.300 nan 0.000 0.514 192 A N 4.243 126.700 122.820 -0.605 0.000 2.095 192 A HA 0.641 4.961 4.320 -0.000 0.000 0.212 192 A C 1.130 178.248 177.584 -0.777 0.000 1.162 192 A CA 0.758 52.549 52.037 -0.411 0.000 0.753 192 A CB -0.716 18.254 19.000 -0.051 0.000 0.840 192 A HN 1.354 nan 8.150 nan 0.000 0.468 193 G N -1.178 106.676 108.800 -1.576 0.000 2.320 193 G HA2 0.317 4.277 3.960 -0.000 0.000 0.274 193 G HA3 0.317 4.277 3.960 -0.000 0.000 0.274 193 G C -0.738 173.675 174.900 -0.812 0.000 1.324 193 G CA -0.352 44.038 45.100 -1.184 0.000 0.957 193 G HN 0.992 nan 8.290 nan 0.000 0.481 194 I N -1.928 118.361 120.570 -0.468 0.000 3.067 194 I HA 0.963 5.133 4.170 -0.000 0.000 0.312 194 I C 0.329 176.268 176.117 -0.297 0.000 1.073 194 I CA -1.050 60.094 61.300 -0.259 0.000 1.016 194 I CB 2.228 40.199 38.000 -0.049 0.000 1.227 194 I HN 1.186 nan 8.210 nan 0.000 0.456 195 G N 0.474 109.125 108.800 -0.247 0.000 2.542 195 G HA2 0.752 4.711 3.960 -0.000 0.000 0.311 195 G HA3 0.752 4.711 3.960 -0.000 0.000 0.311 195 G C -0.995 173.653 174.900 -0.420 0.000 1.298 195 G CA -0.775 44.132 45.100 -0.322 0.000 0.973 195 G HN 1.110 nan 8.290 nan 0.000 0.487 196 G N -1.222 107.046 108.800 -0.888 0.000 2.695 196 G HA2 0.834 4.794 3.960 -0.000 0.000 0.290 196 G HA3 0.834 4.794 3.960 -0.000 0.000 0.290 196 G C -1.068 173.420 174.900 -0.687 0.000 1.410 196 G CA -0.020 44.516 45.100 -0.939 0.000 0.844 196 G HN 1.636 nan 8.290 nan 0.000 0.478 197 V N -2.167 117.727 119.914 -0.033 0.000 2.962 197 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 197 V C -1.440 174.925 176.094 0.451 0.000 1.099 197 V CA -1.157 61.275 62.300 0.219 0.000 0.971 197 V CB 2.212 34.048 31.823 0.021 0.000 1.028 197 V HN 0.525 nan 8.190 nan 0.000 0.430 198 D N 1.227 121.864 120.400 0.395 0.000 2.252 198 D HA 0.765 5.405 4.640 -0.000 0.000 0.245 198 D C -0.935 175.500 176.300 0.225 0.000 1.009 198 D CA -0.145 54.039 54.000 0.306 0.000 0.870 198 D CB 2.209 43.139 40.800 0.217 0.000 1.251 198 D HN 0.579 nan 8.370 nan 0.000 0.460 199 V N 1.479 121.554 119.914 0.268 0.000 2.577 199 V HA 0.310 4.430 4.120 -0.000 0.000 0.303 199 V C 0.130 176.374 176.094 0.250 0.000 1.042 199 V CA -0.918 61.526 62.300 0.240 0.000 0.872 199 V CB 1.767 33.797 31.823 0.344 0.000 0.998 199 V HN 0.668 nan 8.190 nan 0.000 0.423 200 S N 4.736 120.572 115.700 0.227 0.000 2.580 200 S HA 0.335 4.805 4.470 -0.000 0.000 0.274 200 S C 0.885 175.658 174.600 0.288 0.000 1.329 200 S CA -0.427 57.908 58.200 0.225 0.000 1.036 200 S CB 1.126 64.445 63.200 0.198 0.000 0.919 200 S HN 0.452 nan 8.310 nan 0.000 0.515 201 L N 2.081 123.465 121.223 0.267 0.000 2.046 201 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 201 L C 2.782 179.786 176.870 0.222 0.000 1.077 201 L CA 1.999 56.993 54.840 0.255 0.000 0.747 201 L CB -1.389 40.816 42.059 0.243 0.000 0.896 201 L HN 1.028 nan 8.230 nan 0.000 0.432 202 E N -1.374 118.958 120.200 0.219 0.000 2.147 202 E HA -0.333 4.017 4.350 -0.000 0.000 0.199 202 E C 2.251 178.955 176.600 0.172 0.000 1.005 202 E CA 1.734 58.242 56.400 0.180 0.000 0.810 202 E CB -0.238 29.570 29.700 0.179 0.000 0.736 202 E HN 0.572 nan 8.360 nan 0.000 0.460 203 Y N 0.802 121.179 120.300 0.129 0.000 2.163 203 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 203 Y C 2.198 178.174 175.900 0.128 0.000 1.136 203 Y CA 1.624 59.791 58.100 0.112 0.000 1.147 203 Y CB -0.439 38.090 38.460 0.115 0.000 0.987 203 Y HN -0.123 nan 8.280 nan 0.000 0.509 204 V N 0.787 120.766 119.914 0.109 0.000 2.255 204 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 204 V C 2.259 178.367 176.094 0.023 0.000 1.051 204 V CA 2.337 64.696 62.300 0.098 0.000 1.018 204 V CB -0.933 31.033 31.823 0.238 0.000 0.641 204 V HN 0.455 nan 8.190 nan 0.000 0.445 205 D N -0.072 120.363 120.400 0.057 0.000 2.116 205 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 205 D C 2.239 178.544 176.300 0.008 0.000 0.998 205 D CA 1.671 55.706 54.000 0.058 0.000 0.836 205 D CB -0.300 40.549 40.800 0.081 0.000 0.951 205 D HN 0.418 nan 8.370 nan 0.000 0.449 206 E N -0.125 120.045 120.200 -0.050 0.000 2.114 206 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 206 E C 2.153 178.676 176.600 -0.129 0.000 1.008 206 E CA 1.368 57.710 56.400 -0.097 0.000 0.810 206 E CB -0.066 29.551 29.700 -0.138 0.000 0.739 206 E HN 0.296 nan 8.360 nan 0.000 0.456 207 V N -0.049 119.744 119.914 -0.202 0.000 2.725 207 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 207 V C 2.517 178.709 176.094 0.164 0.000 1.058 207 V CA 0.995 63.250 62.300 -0.074 0.000 1.080 207 V CB 0.017 31.753 31.823 -0.145 0.000 0.713 207 V HN 0.059 nan 8.190 nan 0.000 0.465 208 V N -0.089 119.933 119.914 0.180 0.000 2.407 208 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 208 V C 2.469 178.624 176.094 0.102 0.000 1.041 208 V CA 2.004 64.409 62.300 0.175 0.000 1.040 208 V CB -0.664 31.173 31.823 0.023 0.000 0.671 208 V HN 0.532 nan 8.190 nan 0.000 0.455 209 S N -0.454 115.289 115.700 0.070 0.000 2.469 209 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 209 S C 1.965 176.597 174.600 0.054 0.000 0.998 209 S CA 0.772 59.005 58.200 0.055 0.000 0.957 209 S CB -0.284 62.938 63.200 0.036 0.000 0.764 209 S HN 0.460 nan 8.310 nan 0.000 0.514 210 K N 1.288 121.725 120.400 0.062 0.000 2.127 210 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 210 K C 0.656 177.300 176.600 0.074 0.000 1.047 210 K CA 0.741 57.066 56.287 0.065 0.000 0.927 210 K CB -0.744 31.800 32.500 0.074 0.000 0.716 210 K HN 0.278 nan 8.250 nan 0.000 0.450 211 V N 1.802 121.765 119.914 0.082 0.000 2.655 211 V HA 0.037 4.157 4.120 -0.000 0.000 0.300 211 V C 0.352 176.472 176.094 0.044 0.000 1.044 211 V CA -0.052 62.276 62.300 0.046 0.000 1.095 211 V CB 0.731 32.517 31.823 -0.062 0.000 0.952 211 V HN 0.184 nan 8.190 nan 0.000 0.485 212 R N 1.886 122.418 120.500 0.054 0.000 2.686 212 R HA 0.709 5.049 4.340 -0.000 0.000 0.283 212 R C -0.818 175.518 176.300 0.060 0.000 0.978 212 R CA -0.191 55.952 56.100 0.071 0.000 0.897 212 R CB 2.257 32.599 30.300 0.070 0.000 1.192 212 R HN 0.827 nan 8.270 nan 0.000 0.457 213 T N 2.913 117.515 114.554 0.080 0.000 2.993 213 T HA 0.530 4.880 4.350 -0.000 0.000 0.312 213 T C -0.711 174.076 174.700 0.145 0.000 1.115 213 T CA -0.153 61.967 62.100 0.032 0.000 1.027 213 T CB 0.197 69.069 68.868 0.007 0.000 1.116 213 T HN 0.552 nan 8.240 nan 0.000 0.464 214 F N 1.320 121.294 119.950 0.040 0.000 2.192 214 F HA -0.362 4.165 4.527 -0.000 0.000 0.317 214 F C 1.631 177.455 175.800 0.040 0.000 1.454 214 F CA 1.379 59.401 58.000 0.036 0.000 0.932 214 F CB -0.862 38.160 39.000 0.038 0.000 4.108 214 F HN 0.574 nan 8.300 nan 0.000 0.138 215 D N -0.773 119.808 120.400 0.302 0.000 2.429 215 D HA 0.055 4.694 4.640 -0.000 0.000 0.242 215 D C 1.754 178.131 176.300 0.128 0.000 1.076 215 D CA 2.131 56.226 54.000 0.159 0.000 0.955 215 D CB -0.578 40.288 40.800 0.110 0.000 1.076 215 D HN 0.545 nan 8.370 nan 0.000 0.448 216 T N -1.223 113.405 114.554 0.123 0.000 3.214 216 T HA 0.388 4.738 4.350 -0.000 0.000 0.264 216 T C 0.854 175.659 174.700 0.175 0.000 1.012 216 T CA -0.567 61.593 62.100 0.101 0.000 0.901 216 T CB 0.078 68.976 68.868 0.050 0.000 1.070 216 T HN 0.058 nan 8.240 nan 0.000 0.561 217 G N 1.679 110.621 108.800 0.237 0.000 2.343 217 G HA2 0.455 4.415 3.960 -0.000 0.000 0.254 217 G HA3 0.455 4.415 3.960 -0.000 0.000 0.254 217 G C -0.544 174.539 174.900 0.306 0.000 1.277 217 G CA -0.476 44.807 45.100 0.306 0.000 0.909 217 G HN 0.597 nan 8.290 nan 0.000 0.502 218 Y N 0.421 120.751 120.300 0.051 0.000 2.914 218 Y HA 0.882 5.432 4.550 -0.000 0.000 0.315 218 Y C -0.131 175.746 175.900 -0.038 0.000 1.345 218 Y CA -2.135 55.961 58.100 -0.007 0.000 1.121 218 Y CB 1.083 39.518 38.460 -0.041 0.000 1.363 218 Y HN 0.906 nan 8.280 nan 0.000 0.566 219 A N 0.671 123.304 122.820 -0.311 0.000 2.574 219 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 219 A C -1.888 175.515 177.584 -0.301 0.000 1.062 219 A CA -0.459 51.278 52.037 -0.500 0.000 0.686 219 A CB 1.119 19.809 19.000 -0.517 0.000 1.285 219 A HN 1.332 nan 8.150 nan 0.000 0.403 220 F N -0.341 119.230 119.950 -0.632 0.000 2.654 220 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 220 F C -0.892 174.648 175.800 -0.434 0.000 1.108 220 F CA -1.147 56.624 58.000 -0.381 0.000 0.957 220 F CB 1.393 40.306 39.000 -0.144 0.000 1.309 220 F HN 0.519 nan 8.300 nan 0.000 0.446 221 M N 2.830 122.279 119.600 -0.251 0.000 2.444 221 M HA 0.703 5.183 4.480 -0.000 0.000 0.319 221 M C -1.290 174.921 176.300 -0.149 0.000 1.183 221 M CA -1.192 53.957 55.300 -0.251 0.000 1.032 221 M CB 2.081 34.633 32.600 -0.079 0.000 1.569 221 M HN 0.631 nan 8.290 nan 0.000 0.468 222 V N 1.051 120.838 119.914 -0.210 0.000 2.932 222 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 222 V C -0.129 175.697 176.094 -0.447 0.000 1.147 222 V CA -0.454 61.708 62.300 -0.231 0.000 0.951 222 V CB 2.640 34.323 31.823 -0.234 0.000 1.031 222 V HN 1.089 nan 8.190 nan 0.000 0.426 223 S N 4.150 119.478 115.700 -0.619 0.000 2.633 223 S HA 0.108 4.578 4.470 -0.000 0.000 0.257 223 S C 1.243 175.445 174.600 -0.663 0.000 1.265 223 S CA 0.611 58.044 58.200 -1.278 0.000 0.980 223 S CB 0.333 63.068 63.200 -0.776 0.000 1.017 223 S HN 0.902 nan 8.310 nan 0.000 0.577 224 N N 0.487 118.941 118.700 -0.410 0.000 2.244 224 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 224 N C 1.256 176.749 175.510 -0.028 0.000 1.016 224 N CA 1.552 54.606 53.050 0.006 0.000 0.866 224 N CB -0.334 38.285 38.487 0.220 0.000 0.980 224 N HN 0.759 nan 8.380 nan 0.000 0.430 225 S N -1.105 114.568 115.700 -0.044 0.000 2.622 225 S HA 0.350 4.820 4.470 -0.000 0.000 0.236 225 S C 1.083 175.678 174.600 -0.008 0.000 0.956 225 S CA 0.152 58.356 58.200 0.007 0.000 0.971 225 S CB 0.056 63.278 63.200 0.037 0.000 0.782 225 S HN 0.437 nan 8.310 nan 0.000 0.468 226 G N 0.580 109.316 108.800 -0.105 0.000 2.147 226 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 226 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 226 G C 0.055 174.890 174.900 -0.107 0.000 1.005 226 G CA 0.015 45.031 45.100 -0.140 0.000 0.713 226 G HN 0.626 nan 8.290 nan 0.000 0.515 227 V N 0.802 120.656 119.914 -0.101 0.000 2.843 227 V HA 0.302 4.422 4.120 -0.000 0.000 0.305 227 V C 1.396 177.443 176.094 -0.078 0.000 1.065 227 V CA -0.064 62.194 62.300 -0.070 0.000 1.116 227 V CB 1.303 33.101 31.823 -0.043 0.000 0.968 227 V HN 0.323 nan 8.190 nan 0.000 0.487 228 I N 4.711 125.254 120.570 -0.045 0.000 2.396 228 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 228 I C 0.942 177.076 176.117 0.028 0.000 1.056 228 I CA 0.294 61.614 61.300 0.032 0.000 1.365 228 I CB 0.684 38.703 38.000 0.033 0.000 1.407 228 I HN 0.557 nan 8.210 nan 0.000 0.509 229 L N 4.886 126.157 121.223 0.079 0.000 2.463 229 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 229 L C 0.755 177.693 176.870 0.112 0.000 1.088 229 L CA 0.315 55.194 54.840 0.065 0.000 0.849 229 L CB -0.046 42.050 42.059 0.061 0.000 1.012 229 L HN 0.761 nan 8.230 nan 0.000 0.468 230 S N -1.796 114.009 115.700 0.174 0.000 2.615 230 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 230 S C -1.204 173.580 174.600 0.305 0.000 1.161 230 S CA -0.650 57.663 58.200 0.188 0.000 0.817 230 S CB 2.784 66.068 63.200 0.140 0.000 1.131 230 S HN 0.193 nan 8.310 nan 0.000 0.467 231 H N -0.030 119.121 119.070 0.134 0.000 3.120 231 H HA 0.259 4.815 4.556 -0.000 0.000 0.314 231 H C -3.031 172.342 175.328 0.076 0.000 1.151 231 H CA -0.851 55.285 56.048 0.147 0.000 1.404 231 H CB 2.066 31.905 29.762 0.129 0.000 2.031 231 H HN 0.440 nan 8.280 nan 0.000 0.513 232 P HA -0.088 nan 4.420 nan 0.000 0.217 232 P C 1.168 178.411 177.300 -0.096 0.000 1.151 232 P CA 2.289 65.311 63.100 -0.129 0.000 0.828 232 P CB 0.442 32.017 31.700 -0.208 0.000 0.788 233 T N -4.520 110.010 114.554 -0.040 0.000 3.348 233 T HA 0.064 4.414 4.350 -0.000 0.000 0.233 233 T C 0.834 175.414 174.700 -0.200 0.000 0.960 233 T CA 0.040 62.060 62.100 -0.133 0.000 1.343 233 T CB -1.398 67.319 68.868 -0.252 0.000 1.068 233 T HN -0.067 nan 8.240 nan 0.000 0.410 234 H N 2.622 121.495 119.070 -0.329 0.000 3.629 234 H HA 0.263 4.819 4.556 -0.000 0.000 0.245 234 H C 1.044 176.065 175.328 -0.512 0.000 1.599 234 H CA -0.370 55.205 56.048 -0.788 0.000 1.557 234 H CB 0.255 28.775 29.762 -2.071 0.000 1.823 234 H HN 0.204 nan 8.280 nan 0.000 0.614 235 K N 1.309 121.618 120.400 -0.152 0.000 2.360 235 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 235 K C 0.825 177.422 176.600 -0.004 0.000 1.046 235 K CA 0.629 56.899 56.287 -0.029 0.000 0.945 235 K CB 0.187 32.683 32.500 -0.007 0.000 0.750 235 K HN 0.692 nan 8.250 nan 0.000 0.464 236 D N -0.196 120.179 120.400 -0.041 0.000 2.178 236 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 236 D C 1.666 178.056 176.300 0.151 0.000 0.974 236 D CA 0.638 54.668 54.000 0.050 0.000 0.841 236 D CB -0.133 40.701 40.800 0.057 0.000 0.953 236 D HN 0.219 nan 8.370 nan 0.000 0.478 237 W N 1.803 123.058 121.300 -0.075 0.000 2.335 237 W HA 0.017 4.677 4.660 -0.000 0.000 0.311 237 W C 1.205 177.626 176.519 -0.163 0.000 1.213 237 W CA -0.386 56.880 57.345 -0.131 0.000 1.274 237 W CB -1.176 28.171 29.460 -0.189 0.000 1.148 237 W HN -0.093 nan 8.180 nan 0.000 0.498 238 I N 1.274 121.905 120.570 0.102 0.000 3.015 238 I HA -0.097 4.073 4.170 -0.000 0.000 0.309 238 I C 1.673 177.537 176.117 -0.420 0.000 1.229 238 I CA 1.864 63.126 61.300 -0.064 0.000 1.430 238 I CB -0.415 37.577 38.000 -0.014 0.000 1.347 238 I HN 0.430 nan 8.210 nan 0.000 0.544 239 G N 4.868 113.343 108.800 -0.540 0.000 2.267 239 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 239 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 239 G C 1.148 175.584 174.900 -0.773 0.000 0.998 239 G CA 0.302 44.684 45.100 -1.197 0.000 0.620 239 G HN 0.572 nan 8.290 nan 0.000 0.529 240 K N -0.562 119.610 120.400 -0.379 0.000 2.399 240 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 240 K C 0.828 177.390 176.600 -0.063 0.000 1.117 240 K CA 0.475 56.704 56.287 -0.097 0.000 0.965 240 K CB 0.402 32.890 32.500 -0.021 0.000 0.983 240 K HN 0.240 nan 8.250 nan 0.000 0.531 241 K N 2.014 122.354 120.400 -0.100 0.000 2.166 241 K HA 0.234 4.553 4.320 -0.000 0.000 0.245 241 K C -0.079 176.456 176.600 -0.109 0.000 0.967 241 K CA -0.512 55.687 56.287 -0.148 0.000 0.863 241 K CB 1.402 33.695 32.500 -0.345 0.000 1.107 241 K HN 0.088 nan 8.250 nan 0.000 0.436 242 D N -1.072 119.276 120.400 -0.086 0.000 2.758 242 D HA 0.237 4.877 4.640 -0.000 0.000 0.262 242 D C 0.932 177.175 176.300 -0.094 0.000 1.113 242 D CA -0.730 53.239 54.000 -0.051 0.000 1.114 242 D CB 0.296 41.131 40.800 0.058 0.000 1.363 242 D HN 0.224 nan 8.370 nan 0.000 0.617 243 L N -1.150 119.977 121.223 -0.161 0.000 2.291 243 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 243 L C 1.451 178.158 176.870 -0.271 0.000 1.120 243 L CA 0.741 55.416 54.840 -0.276 0.000 0.799 243 L CB -0.439 41.367 42.059 -0.421 0.000 0.925 243 L HN 0.386 nan 8.230 nan 0.000 0.446 244 Y N -0.175 120.076 120.300 -0.082 0.000 2.616 244 Y HA -0.132 4.418 4.550 -0.000 0.000 0.296 244 Y C 1.921 177.774 175.900 -0.078 0.000 1.154 244 Y CA 0.330 58.388 58.100 -0.070 0.000 1.325 244 Y CB -0.172 38.248 38.460 -0.066 0.000 1.007 244 Y HN 0.247 nan 8.280 nan 0.000 0.542 245 D N -0.937 119.468 120.400 0.008 0.000 2.527 245 D HA -0.085 4.555 4.640 -0.000 0.000 0.249 245 D C 1.740 177.962 176.300 -0.131 0.000 1.029 245 D CA 0.438 54.386 54.000 -0.086 0.000 0.951 245 D CB -1.000 39.701 40.800 -0.165 0.000 1.093 245 D HN 0.162 nan 8.370 nan 0.000 0.464 246 F N 1.257 120.976 119.950 -0.384 0.000 2.229 246 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 246 F C 1.861 177.527 175.800 -0.222 0.000 1.020 246 F CA 1.753 59.531 58.000 -0.369 0.000 1.362 246 F CB 0.064 38.868 39.000 -0.325 0.000 1.107 246 F HN 0.268 nan 8.300 nan 0.000 0.532 247 G N -1.332 107.454 108.800 -0.024 0.000 3.700 247 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.211 247 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.211 247 G C 0.697 175.584 174.900 -0.023 0.000 1.777 247 G CA -0.245 44.827 45.100 -0.047 0.000 1.460 247 G HN 0.779 nan 8.290 nan 0.000 0.615 248 G N 0.313 109.105 108.800 -0.013 0.000 2.664 248 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 248 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 248 G C 0.667 175.556 174.900 -0.018 0.000 1.225 248 G CA 0.905 45.999 45.100 -0.010 0.000 0.849 248 G HN 0.845 nan 8.290 nan 0.000 0.581 249 E N -0.012 120.181 120.200 -0.012 0.000 2.502 249 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 249 E C 1.187 177.771 176.600 -0.027 0.000 1.062 249 E CA 0.395 56.787 56.400 -0.012 0.000 0.867 249 E CB 0.132 29.832 29.700 0.001 0.000 0.888 249 E HN 0.509 nan 8.360 nan 0.000 0.510 250 E N 0.568 120.751 120.200 -0.029 0.000 2.285 250 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 250 E C 2.051 178.599 176.600 -0.087 0.000 0.997 250 E CA 0.283 56.662 56.400 -0.036 0.000 0.845 250 E CB -0.098 29.595 29.700 -0.012 0.000 0.782 250 E HN 0.400 nan 8.360 nan 0.000 0.491 251 L N 0.562 121.720 121.223 -0.108 0.000 2.217 251 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 251 L C 2.149 178.827 176.870 -0.319 0.000 1.107 251 L CA 1.001 55.720 54.840 -0.202 0.000 0.783 251 L CB -0.235 41.728 42.059 -0.161 0.000 0.919 251 L HN 0.130 nan 8.230 nan 0.000 0.442 252 E N 0.444 120.510 120.200 -0.223 0.000 2.047 252 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 252 E C 2.106 178.622 176.600 -0.140 0.000 0.987 252 E CA 1.272 57.557 56.400 -0.192 0.000 0.799 252 E CB 0.108 29.828 29.700 0.034 0.000 0.752 252 E HN 0.414 nan 8.360 nan 0.000 0.449 253 K N 0.433 120.777 120.400 -0.093 0.000 2.148 253 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 253 K C 2.087 178.613 176.600 -0.124 0.000 1.050 253 K CA 0.992 57.238 56.287 -0.068 0.000 0.942 253 K CB -0.048 32.432 32.500 -0.033 0.000 0.724 253 K HN 0.047 nan 8.250 nan 0.000 0.446 254 A N 1.281 123.972 122.820 -0.215 0.000 1.873 254 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 254 A C 2.263 179.607 177.584 -0.399 0.000 1.186 254 A CA 1.670 53.476 52.037 -0.385 0.000 0.616 254 A CB -0.740 17.943 19.000 -0.529 0.000 0.823 254 A HN 0.169 nan 8.150 nan 0.000 0.442 255 S N -0.435 115.033 115.700 -0.386 0.000 2.381 255 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 255 S C 2.107 176.620 174.600 -0.145 0.000 1.052 255 S CA 1.869 59.871 58.200 -0.330 0.000 1.068 255 S CB -0.374 62.512 63.200 -0.523 0.000 0.918 255 S HN 0.608 nan 8.310 nan 0.000 0.448 256 R N 0.443 120.894 120.500 -0.082 0.000 2.092 256 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 256 R C 1.816 178.107 176.300 -0.015 0.000 1.119 256 R CA 1.334 57.426 56.100 -0.012 0.000 0.970 256 R CB -0.459 29.847 30.300 0.010 0.000 0.864 256 R HN 0.340 nan 8.270 nan 0.000 0.440 257 D N 0.993 121.370 120.400 -0.038 0.000 2.123 257 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 257 D C 1.789 178.116 176.300 0.045 0.000 0.992 257 D CA 1.169 55.187 54.000 0.029 0.000 0.833 257 D CB -0.035 40.823 40.800 0.095 0.000 0.954 257 D HN 0.358 nan 8.370 nan 0.000 0.455 258 I N -1.875 118.674 120.570 -0.036 0.000 3.228 258 I HA 0.054 4.224 4.170 -0.000 0.000 0.279 258 I C 1.842 177.970 176.117 0.017 0.000 1.221 258 I CA 0.524 61.823 61.300 -0.001 0.000 1.458 258 I CB 0.036 37.985 38.000 -0.084 0.000 1.105 258 I HN -0.166 nan 8.210 nan 0.000 0.445 259 K N 1.543 121.945 120.400 0.005 0.000 2.147 259 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 259 K C 1.173 177.800 176.600 0.045 0.000 1.049 259 K CA 1.507 57.814 56.287 0.033 0.000 0.936 259 K CB 0.033 32.553 32.500 0.033 0.000 0.722 259 K HN 0.399 nan 8.250 nan 0.000 0.446 260 N N -0.177 118.548 118.700 0.042 0.000 2.322 260 N HA 0.044 4.784 4.740 -0.000 0.000 0.194 260 N C 0.311 175.854 175.510 0.056 0.000 1.126 260 N CA 0.896 53.973 53.050 0.045 0.000 0.845 260 N CB 1.023 39.534 38.487 0.039 0.000 0.976 260 N HN 0.362 nan 8.380 nan 0.000 0.475 261 G N 1.220 110.063 108.800 0.071 0.000 2.221 261 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 261 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 261 G C -0.088 174.865 174.900 0.088 0.000 1.041 261 G CA 0.010 45.161 45.100 0.085 0.000 0.807 261 G HN 0.350 nan 8.290 nan 0.000 0.502 262 I N 0.705 121.337 120.570 0.103 0.000 2.392 262 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 262 I C 1.257 177.475 176.117 0.168 0.000 0.985 262 I CA -0.407 60.955 61.300 0.104 0.000 1.221 262 I CB 1.585 39.640 38.000 0.092 0.000 1.366 262 I HN 0.141 nan 8.210 nan 0.000 0.467 263 G N 2.960 111.789 108.800 0.048 0.000 2.562 263 G HA2 0.725 4.685 3.960 -0.000 0.000 0.275 263 G HA3 0.725 4.685 3.960 -0.000 0.000 0.275 263 G C -0.224 174.401 174.900 -0.458 0.000 1.196 263 G CA -0.123 44.884 45.100 -0.155 0.000 0.908 263 G HN 0.969 nan 8.290 nan 0.000 0.524 264 G N -1.135 106.925 108.800 -1.234 0.000 2.320 264 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 264 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 264 G C -1.742 172.560 174.900 -0.996 0.000 1.306 264 G CA -0.291 44.232 45.100 -0.962 0.000 0.836 264 G HN 1.628 nan 8.290 nan 0.000 0.517 265 H N -1.682 117.204 119.070 -0.306 0.000 3.026 265 H HA 0.742 5.298 4.556 -0.000 0.000 0.352 265 H C -0.698 174.575 175.328 -0.093 0.000 1.090 265 H CA -0.798 55.090 56.048 -0.266 0.000 1.268 265 H CB 0.855 30.193 29.762 -0.707 0.000 1.816 265 H HN 0.984 nan 8.280 nan 0.000 0.518 266 L N -0.777 120.531 121.223 0.142 0.000 2.283 266 L HA 0.799 5.139 4.340 -0.000 0.000 0.259 266 L C -0.576 176.320 176.870 0.042 0.000 1.027 266 L CA -1.193 53.713 54.840 0.109 0.000 0.828 266 L CB 2.455 44.565 42.059 0.085 0.000 1.380 266 L HN 0.590 nan 8.230 nan 0.000 0.425 267 E N 0.035 120.262 120.200 0.045 0.000 2.191 267 E HA 0.616 4.966 4.350 -0.000 0.000 0.278 267 E C -1.025 175.600 176.600 0.041 0.000 0.972 267 E CA -0.558 55.861 56.400 0.032 0.000 0.804 267 E CB 2.161 31.881 29.700 0.033 0.000 1.110 267 E HN 0.693 nan 8.360 nan 0.000 0.394 268 T N 0.411 114.999 114.554 0.056 0.000 2.792 268 T HA 0.575 4.925 4.350 -0.000 0.000 0.303 268 T C -1.721 173.026 174.700 0.078 0.000 1.310 268 T CA -0.499 61.642 62.100 0.067 0.000 1.007 268 T CB 1.353 70.275 68.868 0.091 0.000 1.335 268 T HN 0.438 nan 8.240 nan 0.000 0.504 269 A N 2.497 125.351 122.820 0.057 0.000 2.252 269 A HA 0.528 4.848 4.320 -0.000 0.000 0.309 269 A C 0.075 177.674 177.584 0.027 0.000 1.285 269 A CA -0.427 51.632 52.037 0.037 0.000 0.900 269 A CB 0.076 19.080 19.000 0.006 0.000 1.157 269 A HN 0.817 nan 8.150 nan 0.000 0.536 270 D N 3.826 124.259 120.400 0.055 0.000 2.629 270 D HA -0.016 4.624 4.640 -0.000 0.000 0.228 270 D C -1.422 174.818 176.300 -0.100 0.000 1.127 270 D CA -0.701 53.315 54.000 0.028 0.000 0.855 270 D CB 0.898 41.747 40.800 0.081 0.000 1.180 270 D HN 0.253 nan 8.370 nan 0.000 0.484 271 P HA -0.024 nan 4.420 nan 0.000 0.207 271 P C 1.258 178.507 177.300 -0.086 0.000 1.212 271 P CA 0.667 63.627 63.100 -0.233 0.000 0.914 271 P CB -0.380 31.062 31.700 -0.430 0.000 0.750 272 T N -0.110 114.429 114.554 -0.025 0.000 1.657 272 T HA -0.325 4.025 4.350 -0.000 0.000 0.101 272 T C 1.563 176.272 174.700 0.016 0.000 1.940 272 T CA 3.136 65.264 62.100 0.047 0.000 0.846 272 T CB -1.775 67.147 68.868 0.091 0.000 0.814 272 T HN 0.506 nan 8.240 nan 0.000 0.385 273 T N -0.721 113.843 114.554 0.016 0.000 5.474 273 T HA 0.274 4.624 4.350 -0.000 0.000 0.228 273 T C 1.477 176.175 174.700 -0.002 0.000 0.839 273 T CA 2.096 64.200 62.100 0.006 0.000 1.834 273 T CB -0.584 68.290 68.868 0.010 0.000 1.181 273 T HN 0.952 nan 8.240 nan 0.000 0.263 274 G N -0.078 108.724 108.800 0.004 0.000 4.452 274 G HA2 0.183 4.142 3.960 -0.000 0.000 0.157 274 G HA3 0.183 4.142 3.960 -0.000 0.000 0.157 274 G C -0.236 174.669 174.900 0.008 0.000 0.823 274 G CA 0.172 45.270 45.100 -0.002 0.000 0.808 274 G HN 0.878 nan 8.290 nan 0.000 0.443 275 K N 1.967 122.376 120.400 0.016 0.000 2.286 275 K HA 0.475 4.795 4.320 -0.000 0.000 0.256 275 K C 0.437 177.057 176.600 0.034 0.000 0.999 275 K CA 0.072 56.371 56.287 0.021 0.000 0.908 275 K CB -0.610 31.902 32.500 0.019 0.000 0.981 275 K HN 0.237 nan 8.250 nan 0.000 0.500 276 T N -1.969 112.604 114.554 0.031 0.000 2.889 276 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 276 T C 0.234 174.965 174.700 0.052 0.000 0.995 276 T CA -0.838 61.286 62.100 0.041 0.000 1.092 276 T CB 0.647 69.533 68.868 0.030 0.000 0.954 276 T HN 0.554 nan 8.240 nan 0.000 0.506 277 V N 0.007 119.964 119.914 0.073 0.000 3.074 277 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 277 V C -0.399 175.723 176.094 0.047 0.000 1.117 277 V CA -1.492 60.857 62.300 0.081 0.000 1.014 277 V CB 1.684 33.599 31.823 0.152 0.000 1.057 277 V HN 0.953 nan 8.190 nan 0.000 0.438 278 I N 2.860 123.440 120.570 0.016 0.000 2.337 278 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 278 I C -0.423 175.646 176.117 -0.080 0.000 1.041 278 I CA -0.287 60.954 61.300 -0.099 0.000 1.199 278 I CB 1.131 39.010 38.000 -0.202 0.000 1.370 278 I HN 0.430 nan 8.210 nan 0.000 0.470 279 L N 6.749 127.938 121.223 -0.057 0.000 2.325 279 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 279 L C -0.599 176.256 176.870 -0.026 0.000 1.089 279 L CA 0.007 54.853 54.840 0.010 0.000 0.836 279 L CB 0.071 42.160 42.059 0.050 0.000 1.184 279 L HN 0.447 nan 8.230 nan 0.000 0.444 280 F N 4.322 124.294 119.950 0.037 0.000 2.350 280 F HA 0.269 4.796 4.527 -0.000 0.000 0.365 280 F C 0.171 175.969 175.800 -0.004 0.000 1.122 280 F CA -0.636 57.376 58.000 0.021 0.000 1.139 280 F CB 0.514 39.510 39.000 -0.008 0.000 1.220 280 F HN 0.309 nan 8.300 nan 0.000 0.499 281 Y N 0.853 121.204 120.300 0.085 0.000 2.352 281 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 281 Y C -0.597 175.343 175.900 0.066 0.000 0.992 281 Y CA -1.131 56.962 58.100 -0.011 0.000 1.100 281 Y CB 0.976 39.366 38.460 -0.116 0.000 1.192 281 Y HN 0.315 nan 8.280 nan 0.000 0.458 282 E N 4.967 125.265 120.200 0.163 0.000 2.238 282 E HA 0.368 4.718 4.350 -0.000 0.000 0.267 282 E C -2.875 173.830 176.600 0.175 0.000 0.887 282 E CA -2.534 53.945 56.400 0.130 0.000 0.769 282 E CB 2.216 31.992 29.700 0.126 0.000 1.187 282 E HN 0.475 nan 8.360 nan 0.000 0.416 283 P HA 0.079 nan 4.420 nan 0.000 0.271 283 P C -0.158 177.226 177.300 0.140 0.000 1.216 283 P CA -0.276 62.912 63.100 0.146 0.000 0.776 283 P CB 0.760 32.529 31.700 0.115 0.000 0.881 284 V N 4.235 124.248 119.914 0.167 0.000 2.364 284 V HA 0.033 4.153 4.120 -0.000 0.000 0.272 284 V C 2.050 178.206 176.094 0.104 0.000 1.036 284 V CA 0.029 62.419 62.300 0.152 0.000 0.880 284 V CB 0.477 32.423 31.823 0.205 0.000 0.991 284 V HN 0.717 nan 8.190 nan 0.000 0.460 285 E N 3.495 123.739 120.200 0.075 0.000 2.114 285 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 285 E C 1.083 177.698 176.600 0.025 0.000 1.008 285 E CA 1.661 58.090 56.400 0.049 0.000 0.810 285 E CB 0.116 29.839 29.700 0.038 0.000 0.739 285 E HN 0.790 nan 8.360 nan 0.000 0.456 286 T N -2.216 112.343 114.554 0.009 0.000 2.723 286 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 286 T C 0.782 175.387 174.700 -0.158 0.000 0.925 286 T CA 0.034 62.111 62.100 -0.038 0.000 1.030 286 T CB 1.083 69.953 68.868 0.003 0.000 0.905 286 T HN 0.341 nan 8.240 nan 0.000 0.502 287 G N 3.128 111.843 108.800 -0.142 0.000 2.194 287 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.236 287 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.236 287 G C 0.087 174.992 174.900 0.009 0.000 0.987 287 G CA -0.138 44.825 45.100 -0.229 0.000 0.635 287 G HN 0.937 nan 8.290 nan 0.000 0.520 288 D N -0.377 120.060 120.400 0.061 0.000 2.740 288 D HA -0.150 4.490 4.640 -0.000 0.000 0.231 288 D C 0.599 177.105 176.300 0.342 0.000 1.194 288 D CA 1.308 55.404 54.000 0.160 0.000 0.673 288 D CB -1.247 39.624 40.800 0.118 0.000 0.995 288 D HN 0.598 nan 8.370 nan 0.000 0.411 289 F N -0.358 119.615 119.950 0.039 0.000 2.321 289 F HA 0.578 5.105 4.527 -0.000 0.000 0.318 289 F C 1.112 176.935 175.800 0.039 0.000 1.129 289 F CA -0.948 57.072 58.000 0.033 0.000 1.074 289 F CB 0.946 39.974 39.000 0.048 0.000 1.432 289 F HN 0.070 nan 8.300 nan 0.000 0.502 290 A N 1.208 124.130 122.820 0.169 0.000 2.398 290 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 290 A C -1.781 175.812 177.584 0.014 0.000 1.041 290 A CA -0.404 51.681 52.037 0.080 0.000 0.711 290 A CB 0.844 19.832 19.000 -0.019 0.000 1.240 290 A HN 0.562 nan 8.150 nan 0.000 0.420 291 F N 3.273 123.163 119.950 -0.100 0.000 2.404 291 F HA 0.604 5.131 4.527 -0.000 0.000 0.345 291 F C -0.485 175.161 175.800 -0.256 0.000 1.110 291 F CA -0.268 57.597 58.000 -0.225 0.000 1.130 291 F CB 1.392 40.304 39.000 -0.145 0.000 1.129 291 F HN 0.329 nan 8.300 nan 0.000 0.500 292 V N 7.946 127.202 119.914 -1.097 0.000 2.409 292 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 292 V C -0.352 175.171 176.094 -0.952 0.000 1.020 292 V CA -0.903 60.858 62.300 -0.898 0.000 0.848 292 V CB 1.530 32.607 31.823 -1.244 0.000 0.990 292 V HN 0.684 nan 8.190 nan 0.000 0.430 293 L N 5.662 126.620 121.223 -0.440 0.000 2.255 293 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 293 L C -0.593 176.230 176.870 -0.078 0.000 1.046 293 L CA -0.425 54.265 54.840 -0.249 0.000 0.816 293 L CB 1.578 43.646 42.059 0.015 0.000 1.197 293 L HN 0.460 nan 8.230 nan 0.000 0.427 294 V N 5.920 125.709 119.914 -0.208 0.000 2.385 294 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 294 V C 0.046 176.203 176.094 0.106 0.000 1.043 294 V CA -0.453 61.789 62.300 -0.095 0.000 0.906 294 V CB 1.539 33.117 31.823 -0.409 0.000 0.995 294 V HN 0.419 nan 8.190 nan 0.000 0.467 295 V N 7.562 127.591 119.914 0.191 0.000 2.376 295 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 295 V C -2.481 173.673 176.094 0.099 0.000 1.015 295 V CA -2.136 60.295 62.300 0.219 0.000 0.834 295 V CB 1.894 33.910 31.823 0.321 0.000 1.001 295 V HN 0.688 nan 8.190 nan 0.000 0.428 296 P HA 0.070 nan 4.420 nan 0.000 0.262 296 P C 0.640 177.906 177.300 -0.056 0.000 1.199 296 P CA 0.012 63.129 63.100 0.028 0.000 0.763 296 P CB 0.774 32.492 31.700 0.030 0.000 0.790 297 K N 5.543 125.930 120.400 -0.023 0.000 2.074 297 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 297 K C 1.536 178.100 176.600 -0.061 0.000 1.048 297 K CA 2.130 58.397 56.287 -0.034 0.000 0.926 297 K CB -0.475 32.026 32.500 0.002 0.000 0.713 297 K HN 0.524 nan 8.250 nan 0.000 0.444 298 E N 0.174 120.344 120.200 -0.050 0.000 2.065 298 E HA -0.288 4.062 4.350 -0.000 0.000 0.201 298 E C 1.897 178.430 176.600 -0.111 0.000 1.016 298 E CA 1.845 58.211 56.400 -0.057 0.000 0.818 298 E CB -0.492 29.187 29.700 -0.035 0.000 0.749 298 E HN 0.489 nan 8.360 nan 0.000 0.453 299 E N -0.141 119.948 120.200 -0.185 0.000 2.204 299 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 299 E C 2.077 178.353 176.600 -0.540 0.000 0.989 299 E CA 0.649 56.855 56.400 -0.324 0.000 0.824 299 E CB -0.016 29.464 29.700 -0.366 0.000 0.756 299 E HN 0.234 nan 8.360 nan 0.000 0.477 300 M N 0.381 119.688 119.600 -0.489 0.000 2.067 300 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 300 M C 2.211 178.438 176.300 -0.122 0.000 1.069 300 M CA 1.465 56.543 55.300 -0.369 0.000 1.117 300 M CB -0.658 31.853 32.600 -0.149 0.000 1.334 300 M HN 0.177 nan 8.290 nan 0.000 0.407 301 L N -0.346 120.836 121.223 -0.068 0.000 2.013 301 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 301 L C 2.627 179.489 176.870 -0.014 0.000 1.073 301 L CA 1.503 56.334 54.840 -0.014 0.000 0.753 301 L CB -1.280 40.771 42.059 -0.012 0.000 0.890 301 L HN 0.291 nan 8.230 nan 0.000 0.432 302 A N 0.471 123.265 122.820 -0.043 0.000 1.948 302 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 302 A C 2.406 180.006 177.584 0.027 0.000 1.177 302 A CA 2.096 54.126 52.037 -0.012 0.000 0.636 302 A CB -1.268 17.718 19.000 -0.022 0.000 0.815 302 A HN 0.494 nan 8.150 nan 0.000 0.449 303 G N -0.947 107.872 108.800 0.032 0.000 2.408 303 G HA2 0.012 3.972 3.960 -0.000 0.000 0.215 303 G HA3 0.012 3.972 3.960 -0.000 0.000 0.215 303 G C 1.464 176.432 174.900 0.114 0.000 1.156 303 G CA 1.034 46.213 45.100 0.132 0.000 0.793 303 G HN 0.337 nan 8.290 nan 0.000 0.535 304 V N 1.867 121.838 119.914 0.095 0.000 2.343 304 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 304 V C 3.335 179.464 176.094 0.059 0.000 1.051 304 V CA 1.897 64.248 62.300 0.085 0.000 1.036 304 V CB -1.043 30.829 31.823 0.082 0.000 0.654 304 V HN 0.450 nan 8.190 nan 0.000 0.451 305 A N -0.046 122.802 122.820 0.047 0.000 1.917 305 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 305 A C 2.076 179.684 177.584 0.040 0.000 1.182 305 A CA 2.296 54.354 52.037 0.036 0.000 0.633 305 A CB -0.719 18.298 19.000 0.028 0.000 0.819 305 A HN 0.536 nan 8.150 nan 0.000 0.448 306 D N 0.090 120.521 120.400 0.051 0.000 2.104 306 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 306 D C 1.721 178.049 176.300 0.046 0.000 0.994 306 D CA 0.935 54.966 54.000 0.051 0.000 0.830 306 D CB -0.358 40.482 40.800 0.067 0.000 0.959 306 D HN 0.442 nan 8.370 nan 0.000 0.452 307 L N 0.811 122.065 121.223 0.052 0.000 2.661 307 L HA -0.134 4.206 4.340 -0.000 0.000 0.236 307 L C 1.143 178.033 176.870 0.034 0.000 1.176 307 L CA 0.736 55.603 54.840 0.045 0.000 0.836 307 L CB -0.479 41.612 42.059 0.053 0.000 0.960 307 L HN -0.012 nan 8.230 nan 0.000 0.455 308 R N 0.000 120.518 120.500 0.031 0.000 2.786 308 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 308 R CA 0.000 56.114 56.100 0.024 0.000 0.921 308 R CB 0.000 30.313 30.300 0.022 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535