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 2bcf_1_A DATA FIRST_RESID 29 DATA SEQUENCE VQPAGSVPIP DGPAQTWIVA DLDSGQVLAG RDQNVAHPPA STIKVLLALV DATA SEQUENCE ALDELDLNST VVADVADTQA ECNCVGVKPG RSYTVRQLLD GLLLVSGNDA DATA SEQUENCE ANTLAHXLGG QDVTVAKXNA KAATLGATST HATTPSGLDG PGGSGASTAH DATA SEQUENCE DLVVIFRAAX ANPVFAQIIA EPSAXFPSDX XEQLIVNQDE LLQRYPGAIG DATA SEQUENCE GKTGYTNAAR KTFVGAAARG GRRLVIAXXY GLVKEGGPTY WDQAATLFDW DATA SEQUENCE GFALNPQASV GSL 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.082 176.094 -0.020 0.000 1.182 29 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 29 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 30 Q N 0.898 120.720 119.800 0.038 0.000 2.462 30 Q HA 0.718 5.058 4.340 0.000 0.000 0.285 30 Q C -3.248 172.854 176.000 0.170 0.000 1.035 30 Q CA -2.012 53.872 55.803 0.135 0.000 0.799 30 Q CB 1.785 30.590 28.738 0.111 0.000 1.452 30 Q HN 0.205 nan 8.270 nan 0.000 0.404 31 P HA 0.068 nan 4.420 nan 0.000 0.264 31 P C -0.748 176.635 177.300 0.139 0.000 1.193 31 P CA 0.276 63.473 63.100 0.162 0.000 0.763 31 P CB 0.480 32.275 31.700 0.159 0.000 0.810 32 A N 3.576 126.452 122.820 0.092 0.000 2.580 32 A HA 0.345 4.665 4.320 0.000 0.000 0.244 32 A C 1.638 179.268 177.584 0.077 0.000 1.045 32 A CA 0.943 53.025 52.037 0.075 0.000 0.761 32 A CB -1.356 17.676 19.000 0.053 0.000 0.962 32 A HN 0.916 nan 8.150 nan 0.000 0.512 33 G N 1.632 110.481 108.800 0.081 0.000 2.217 33 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 33 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 33 G C 0.662 175.617 174.900 0.091 0.000 0.990 33 G CA 0.806 45.948 45.100 0.071 0.000 0.627 33 G HN 2.170 nan 8.290 nan 0.000 0.522 34 S N 0.017 115.801 115.700 0.140 0.000 2.600 34 S HA 0.671 5.142 4.470 0.000 0.000 0.265 34 S C 0.809 175.562 174.600 0.256 0.000 1.325 34 S CA -0.043 58.275 58.200 0.195 0.000 1.002 34 S CB 1.877 65.300 63.200 0.371 0.000 0.921 34 S HN 1.853 nan 8.310 nan 0.000 0.554 35 V N -2.442 117.658 119.914 0.310 0.000 2.904 35 V HA 0.546 4.666 4.120 0.000 0.000 0.305 35 V C -2.786 173.548 176.094 0.399 0.000 1.067 35 V CA -2.647 59.831 62.300 0.296 0.000 1.044 35 V CB -0.418 31.534 31.823 0.216 0.000 1.050 35 V HN 0.723 nan 8.190 nan 0.000 0.475 36 P HA 0.146 nan 4.420 nan 0.000 0.261 36 P C -0.419 176.897 177.300 0.027 0.000 1.173 36 P CA 0.637 63.792 63.100 0.092 0.000 0.760 36 P CB 0.016 31.756 31.700 0.068 0.000 0.783 37 I N 6.051 126.506 120.570 -0.191 0.000 2.325 37 I HA 0.218 4.388 4.170 0.000 0.000 0.291 37 I C -1.709 174.281 176.117 -0.212 0.000 1.019 37 I CA -2.250 58.817 61.300 -0.390 0.000 1.302 37 I CB 0.711 38.259 38.000 -0.752 0.000 1.401 37 I HN 0.200 nan 8.210 nan 0.000 0.485 38 P HA 0.075 nan 4.420 nan 0.000 0.268 38 P C -0.650 176.548 177.300 -0.170 0.000 1.205 38 P CA -0.209 62.823 63.100 -0.113 0.000 0.771 38 P CB 0.515 32.170 31.700 -0.074 0.000 0.858 39 D N 0.501 120.842 120.400 -0.098 0.000 2.304 39 D HA 0.482 5.122 4.640 0.000 0.000 0.247 39 D C 0.424 176.664 176.300 -0.101 0.000 1.089 39 D CA 0.454 54.409 54.000 -0.074 0.000 0.910 39 D CB 1.315 42.109 40.800 -0.010 0.000 1.199 39 D HN 0.479 nan 8.370 nan 0.000 0.426 40 G N 0.856 109.596 108.800 -0.102 0.000 2.788 40 G HA2 0.360 4.320 3.960 0.000 0.000 0.293 40 G HA3 0.360 4.320 3.960 0.000 0.000 0.293 40 G C -2.135 172.741 174.900 -0.041 0.000 1.392 40 G CA -0.722 44.313 45.100 -0.109 0.000 0.810 40 G HN 0.196 nan 8.290 nan 0.000 0.508 41 P HA 0.065 nan 4.420 nan 0.000 0.217 41 P C 1.067 178.435 177.300 0.113 0.000 1.151 41 P CA 1.142 64.280 63.100 0.063 0.000 0.828 41 P CB 0.072 31.844 31.700 0.120 0.000 0.788 42 A N 1.135 123.997 122.820 0.070 0.000 2.546 42 A HA -0.013 4.307 4.320 0.000 0.000 0.243 42 A C 1.480 179.181 177.584 0.196 0.000 1.063 42 A CA 0.148 52.261 52.037 0.127 0.000 0.757 42 A CB 0.134 19.087 19.000 -0.078 0.000 0.991 42 A HN 0.061 nan 8.150 nan 0.000 0.503 43 Q N 0.636 120.540 119.800 0.173 0.000 2.269 43 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 43 Q C 0.935 176.992 176.000 0.094 0.000 0.946 43 Q CA 1.634 57.525 55.803 0.146 0.000 0.877 43 Q CB -0.163 28.680 28.738 0.175 0.000 0.963 43 Q HN 0.975 nan 8.270 nan 0.000 0.472 44 T N -2.054 112.562 114.554 0.103 0.000 2.906 44 T HA 0.638 4.988 4.350 0.000 0.000 0.295 44 T C -0.754 173.986 174.700 0.067 0.000 1.061 44 T CA -0.910 61.168 62.100 -0.038 0.000 1.000 44 T CB 2.197 71.085 68.868 0.033 0.000 1.103 44 T HN 0.325 nan 8.240 nan 0.000 0.486 45 W N 1.107 122.379 121.300 -0.048 0.000 2.937 45 W HA 0.763 5.423 4.660 0.000 0.000 0.360 45 W C -2.582 173.886 176.519 -0.084 0.000 1.215 45 W CA -1.425 55.866 57.345 -0.090 0.000 1.183 45 W CB 0.809 30.173 29.460 -0.160 0.000 1.458 45 W HN 0.932 nan 8.180 nan 0.000 0.574 46 I N 1.609 122.388 120.570 0.349 0.000 2.787 46 I HA 0.437 4.608 4.170 0.000 0.000 0.294 46 I C -1.663 174.569 176.117 0.191 0.000 1.365 46 I CA -0.810 60.616 61.300 0.211 0.000 1.029 46 I CB 2.305 40.350 38.000 0.074 0.000 1.313 46 I HN 0.257 nan 8.210 nan 0.000 0.431 47 V N 6.380 126.404 119.914 0.183 0.000 2.407 47 V HA 0.855 4.975 4.120 0.000 0.000 0.291 47 V C -0.008 176.153 176.094 0.112 0.000 1.018 47 V CA -0.297 62.066 62.300 0.105 0.000 0.842 47 V CB 1.155 33.064 31.823 0.144 0.000 0.996 47 V HN 0.774 nan 8.190 nan 0.000 0.426 48 A N 3.098 125.965 122.820 0.078 0.000 2.479 48 A HA 0.717 5.037 4.320 0.000 0.000 0.296 48 A C -0.872 176.761 177.584 0.082 0.000 1.121 48 A CA -0.626 51.459 52.037 0.079 0.000 0.743 48 A CB 1.549 20.582 19.000 0.054 0.000 1.323 48 A HN 0.704 nan 8.150 nan 0.000 0.415 49 D N 1.024 121.472 120.400 0.079 0.000 2.317 49 D HA 0.167 4.807 4.640 0.000 0.000 0.252 49 D C 0.801 177.157 176.300 0.092 0.000 1.174 49 D CA -0.303 53.749 54.000 0.086 0.000 0.866 49 D CB 1.270 42.117 40.800 0.078 0.000 1.127 49 D HN 0.384 nan 8.370 nan 0.000 0.467 50 L N 4.614 125.908 121.223 0.118 0.000 2.141 50 L HA -0.095 4.245 4.340 0.000 0.000 0.209 50 L C 1.425 178.351 176.870 0.094 0.000 1.094 50 L CA 1.676 56.591 54.840 0.125 0.000 0.763 50 L CB 0.034 42.194 42.059 0.169 0.000 0.908 50 L HN 0.411 nan 8.230 nan 0.000 0.437 51 D N -1.578 118.875 120.400 0.089 0.000 2.201 51 D HA -0.050 4.590 4.640 0.000 0.000 0.209 51 D C 2.154 178.487 176.300 0.056 0.000 0.961 51 D CA 1.383 55.424 54.000 0.069 0.000 0.861 51 D CB 0.176 41.019 40.800 0.071 0.000 0.997 51 D HN 0.494 nan 8.370 nan 0.000 0.486 52 S N -0.377 115.358 115.700 0.059 0.000 2.528 52 S HA 0.191 4.661 4.470 0.000 0.000 0.219 52 S C 1.845 176.473 174.600 0.046 0.000 0.985 52 S CA 0.965 59.195 58.200 0.050 0.000 0.914 52 S CB 0.347 63.577 63.200 0.051 0.000 0.776 52 S HN 0.277 nan 8.310 nan 0.000 0.526 53 G N 0.882 109.712 108.800 0.048 0.000 2.175 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 53 G C 0.003 174.932 174.900 0.047 0.000 0.979 53 G CA 0.456 45.581 45.100 0.041 0.000 0.663 53 G HN 0.566 nan 8.290 nan 0.000 0.533 54 Q N -0.142 119.691 119.800 0.055 0.000 2.352 54 Q HA 0.439 4.780 4.340 0.000 0.000 0.260 54 Q C 0.598 176.641 176.000 0.072 0.000 0.976 54 Q CA -0.173 55.667 55.803 0.061 0.000 0.881 54 Q CB 1.618 30.392 28.738 0.061 0.000 1.235 54 Q HN 0.250 nan 8.270 nan 0.000 0.419 55 V N 4.435 124.397 119.914 0.079 0.000 2.461 55 V HA 0.016 4.136 4.120 0.000 0.000 0.275 55 V C 1.175 177.341 176.094 0.120 0.000 1.047 55 V CA -0.071 62.285 62.300 0.094 0.000 0.955 55 V CB 0.877 32.754 31.823 0.089 0.000 0.988 55 V HN 0.656 nan 8.190 nan 0.000 0.471 56 L N 4.183 125.504 121.223 0.163 0.000 2.249 56 L HA 0.554 4.895 4.340 0.000 0.000 0.207 56 L C 0.870 177.932 176.870 0.320 0.000 1.090 56 L CA 1.417 56.407 54.840 0.251 0.000 0.802 56 L CB -0.160 42.085 42.059 0.311 0.000 0.947 56 L HN 0.873 nan 8.230 nan 0.000 0.453 57 A N -2.070 120.884 122.820 0.224 0.000 2.569 57 A HA 0.694 5.014 4.320 0.000 0.000 0.292 57 A C -0.762 176.877 177.584 0.091 0.000 1.032 57 A CA 0.012 52.125 52.037 0.127 0.000 0.669 57 A CB 0.231 19.222 19.000 -0.016 0.000 1.290 57 A HN 0.063 nan 8.150 nan 0.000 0.422 58 G N -0.185 108.536 108.800 -0.132 0.000 2.632 58 G HA2 0.615 4.576 3.960 0.000 0.000 0.292 58 G HA3 0.615 4.576 3.960 0.000 0.000 0.292 58 G C -1.401 172.951 174.900 -0.915 0.000 1.465 58 G CA -0.523 44.295 45.100 -0.471 0.000 0.824 58 G HN 0.976 nan 8.290 nan 0.000 0.509 59 R N 1.206 120.825 120.500 -1.470 0.000 2.337 59 R HA 0.464 4.804 4.340 0.000 0.000 0.319 59 R C -0.647 175.279 176.300 -0.624 0.000 0.954 59 R CA -0.352 55.098 56.100 -1.083 0.000 0.840 59 R CB 0.490 29.916 30.300 -1.457 0.000 1.164 59 R HN 0.469 nan 8.270 nan 0.000 0.472 60 D N 3.049 123.233 120.400 -0.362 0.000 2.837 60 D HA -0.205 4.436 4.640 0.000 0.000 0.230 60 D C 1.209 177.404 176.300 -0.174 0.000 1.152 60 D CA 1.416 55.287 54.000 -0.215 0.000 0.736 60 D CB -0.316 40.393 40.800 -0.152 0.000 1.084 60 D HN 0.839 nan 8.370 nan 0.000 0.429 61 Q N -0.355 119.331 119.800 -0.190 0.000 2.368 61 Q HA -0.173 4.167 4.340 0.000 0.000 0.210 61 Q C 0.731 176.711 176.000 -0.032 0.000 0.982 61 Q CA 1.435 57.181 55.803 -0.095 0.000 0.884 61 Q CB -0.484 28.216 28.738 -0.062 0.000 0.933 61 Q HN 0.522 nan 8.270 nan 0.000 0.460 62 N N 0.088 118.740 118.700 -0.079 0.000 2.230 62 N HA 0.162 4.902 4.740 0.000 0.000 0.202 62 N C -0.734 174.712 175.510 -0.106 0.000 1.119 62 N CA -0.299 52.697 53.050 -0.090 0.000 0.851 62 N CB 1.122 39.533 38.487 -0.127 0.000 0.990 62 N HN -0.068 nan 8.380 nan 0.000 0.497 63 V N 1.819 121.663 119.914 -0.117 0.000 2.555 63 V HA 0.308 4.429 4.120 0.000 0.000 0.286 63 V C 0.551 176.490 176.094 -0.258 0.000 1.044 63 V CA -0.774 61.410 62.300 -0.193 0.000 1.026 63 V CB 0.869 32.569 31.823 -0.205 0.000 0.981 63 V HN 0.172 nan 8.190 nan 0.000 0.480 64 A N 5.755 128.385 122.820 -0.317 0.000 2.401 64 A HA 0.583 4.903 4.320 0.000 0.000 0.259 64 A C -0.049 177.223 177.584 -0.519 0.000 1.103 64 A CA -0.065 51.805 52.037 -0.277 0.000 0.789 64 A CB 0.025 18.913 19.000 -0.186 0.000 1.035 64 A HN 0.945 nan 8.150 nan 0.000 0.491 65 H N 0.647 119.661 119.070 -0.093 0.000 2.990 65 H HA 0.399 4.956 4.556 0.000 0.000 0.343 65 H C -2.830 172.478 175.328 -0.033 0.000 1.270 65 H CA -1.669 54.303 56.048 -0.127 0.000 1.118 65 H CB 1.531 31.194 29.762 -0.164 0.000 1.861 65 H HN 0.357 nan 8.280 nan 0.000 0.544 66 P HA 0.073 nan 4.420 nan 0.000 0.275 66 P C -1.897 175.460 177.300 0.095 0.000 1.227 66 P CA -1.111 62.043 63.100 0.091 0.000 0.781 66 P CB 1.043 32.786 31.700 0.073 0.000 0.906 67 P HA 0.009 nan 4.420 nan 0.000 0.234 67 P C 0.428 177.757 177.300 0.048 0.000 1.175 67 P CA 0.702 63.840 63.100 0.062 0.000 0.801 67 P CB 0.021 31.749 31.700 0.046 0.000 0.891 68 A N 0.750 123.583 122.820 0.022 0.000 5.920 68 A HA -0.260 4.060 4.320 0.000 0.000 0.295 68 A C 1.761 179.365 177.584 0.033 0.000 1.933 68 A CA 1.650 53.692 52.037 0.007 0.000 0.728 68 A CB -2.346 16.646 19.000 -0.014 0.000 1.235 68 A HN 0.207 nan 8.150 nan 0.000 0.386 69 S N 0.174 115.902 115.700 0.048 0.000 2.537 69 S HA -0.054 4.416 4.470 0.000 0.000 0.240 69 S C 1.918 176.565 174.600 0.077 0.000 0.981 69 S CA 1.967 60.204 58.200 0.062 0.000 0.948 69 S CB -0.865 62.380 63.200 0.076 0.000 0.759 69 S HN 1.601 nan 8.310 nan 0.000 0.531 70 T N 0.337 114.936 114.554 0.074 0.000 2.881 70 T HA -0.054 4.296 4.350 0.000 0.000 0.270 70 T C 1.567 176.313 174.700 0.077 0.000 1.068 70 T CA 0.648 62.793 62.100 0.075 0.000 1.131 70 T CB -0.502 68.396 68.868 0.049 0.000 0.871 70 T HN 0.271 nan 8.240 nan 0.000 0.479 71 I N 1.553 122.155 120.570 0.055 0.000 2.530 71 I HA -0.052 4.119 4.170 0.000 0.000 0.257 71 I C 2.219 178.364 176.117 0.047 0.000 1.179 71 I CA 0.883 62.206 61.300 0.038 0.000 1.440 71 I CB -0.413 37.596 38.000 0.015 0.000 1.087 71 I HN 0.238 nan 8.210 nan 0.000 0.440 72 K N -0.675 119.767 120.400 0.070 0.000 2.209 72 K HA -0.101 4.219 4.320 0.000 0.000 0.204 72 K C 2.018 178.684 176.600 0.111 0.000 1.048 72 K CA 1.248 57.584 56.287 0.081 0.000 0.940 72 K CB -0.134 32.421 32.500 0.091 0.000 0.729 72 K HN 0.248 nan 8.250 nan 0.000 0.451 73 V N 1.534 121.529 119.914 0.135 0.000 2.343 73 V HA -0.237 3.883 4.120 0.000 0.000 0.247 73 V C 2.120 178.210 176.094 -0.008 0.000 1.051 73 V CA 1.384 63.758 62.300 0.124 0.000 1.036 73 V CB -0.390 31.529 31.823 0.159 0.000 0.654 73 V HN 0.275 nan 8.190 nan 0.000 0.451 74 L N -0.015 121.208 121.223 0.000 0.000 2.056 74 L HA -0.083 4.257 4.340 0.000 0.000 0.207 74 L C 2.178 179.038 176.870 -0.017 0.000 1.078 74 L CA 1.807 56.630 54.840 -0.029 0.000 0.749 74 L CB -0.823 41.227 42.059 -0.015 0.000 0.901 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 L N 0.409 121.638 121.223 0.010 0.000 2.012 75 L HA -0.135 4.205 4.340 0.000 0.000 0.210 75 L C 2.512 179.399 176.870 0.029 0.000 1.073 75 L CA 2.269 57.121 54.840 0.019 0.000 0.748 75 L CB -1.401 40.677 42.059 0.032 0.000 0.891 75 L HN 0.300 nan 8.230 nan 0.000 0.431 76 A N -0.823 122.029 122.820 0.054 0.000 1.933 76 A HA -0.183 4.137 4.320 0.000 0.000 0.218 76 A C 2.194 179.794 177.584 0.026 0.000 1.175 76 A CA 1.850 53.938 52.037 0.085 0.000 0.628 76 A CB -0.907 18.220 19.000 0.210 0.000 0.814 76 A HN 0.449 nan 8.150 nan 0.000 0.444 77 L N -0.304 120.888 121.223 -0.052 0.000 2.013 77 L HA -0.172 4.168 4.340 0.000 0.000 0.212 77 L C 2.632 179.480 176.870 -0.036 0.000 1.073 77 L CA 1.737 56.525 54.840 -0.086 0.000 0.753 77 L CB -0.776 41.213 42.059 -0.117 0.000 0.890 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 V N -0.683 119.220 119.914 -0.020 0.000 2.358 78 V HA -0.273 3.847 4.120 0.000 0.000 0.246 78 V C 2.687 178.785 176.094 0.007 0.000 1.047 78 V CA 1.481 63.777 62.300 -0.006 0.000 1.035 78 V CB -1.243 30.579 31.823 -0.002 0.000 0.658 78 V HN 0.521 nan 8.190 nan 0.000 0.452 79 A N -0.160 122.671 122.820 0.018 0.000 1.908 79 A HA -0.188 4.133 4.320 0.000 0.000 0.218 79 A C 2.213 179.813 177.584 0.027 0.000 1.181 79 A CA 1.972 54.025 52.037 0.028 0.000 0.627 79 A CB -0.562 18.463 19.000 0.043 0.000 0.818 79 A HN 0.513 nan 8.150 nan 0.000 0.445 80 L N -0.927 120.313 121.223 0.027 0.000 2.240 80 L HA -0.107 4.233 4.340 0.000 0.000 0.211 80 L C 1.789 178.666 176.870 0.012 0.000 1.106 80 L CA 0.939 55.795 54.840 0.027 0.000 0.793 80 L CB -0.436 41.644 42.059 0.035 0.000 0.927 80 L HN 0.250 nan 8.230 nan 0.000 0.446 81 D N -0.006 120.395 120.400 0.002 0.000 2.219 81 D HA -0.148 4.493 4.640 0.000 0.000 0.205 81 D C 1.852 178.155 176.300 0.004 0.000 0.970 81 D CA 1.163 55.163 54.000 -0.002 0.000 0.851 81 D CB 0.256 41.051 40.800 -0.008 0.000 0.943 81 D HN 0.366 nan 8.370 nan 0.000 0.488 82 E N -1.230 118.975 120.200 0.008 0.000 2.508 82 E HA 0.212 4.563 4.350 0.000 0.000 0.217 82 E C 0.036 176.643 176.600 0.013 0.000 0.896 82 E CA -0.039 56.367 56.400 0.010 0.000 1.118 82 E CB 1.273 30.980 29.700 0.011 0.000 1.133 82 E HN 0.106 nan 8.360 nan 0.000 0.526 83 L N 1.587 122.819 121.223 0.015 0.000 2.346 83 L HA 0.357 4.697 4.340 0.000 0.000 0.276 83 L C -0.203 176.677 176.870 0.016 0.000 1.006 83 L CA -0.874 53.976 54.840 0.016 0.000 0.817 83 L CB 1.692 43.763 42.059 0.019 0.000 1.272 83 L HN -0.034 nan 8.230 nan 0.000 0.421 84 D N 2.428 122.836 120.400 0.013 0.000 2.351 84 D HA 0.094 4.734 4.640 0.000 0.000 0.251 84 D C 1.090 177.399 176.300 0.015 0.000 1.137 84 D CA -0.164 53.844 54.000 0.013 0.000 0.879 84 D CB 1.654 42.460 40.800 0.009 0.000 1.181 84 D HN 0.513 nan 8.370 nan 0.000 0.448 85 L N 3.767 125.001 121.223 0.018 0.000 2.189 85 L HA -0.217 4.123 4.340 0.000 0.000 0.214 85 L C 1.678 178.559 176.870 0.017 0.000 1.097 85 L CA 0.870 55.723 54.840 0.022 0.000 0.764 85 L CB -0.221 41.852 42.059 0.023 0.000 0.900 85 L HN 0.433 nan 8.230 nan 0.000 0.436 86 N N -0.874 117.832 118.700 0.010 0.000 2.424 86 N HA -0.004 4.736 4.740 0.000 0.000 0.178 86 N C 0.613 176.123 175.510 0.000 0.000 1.060 86 N CA 0.136 53.188 53.050 0.003 0.000 0.901 86 N CB 0.159 38.645 38.487 -0.000 0.000 0.979 86 N HN 0.090 nan 8.380 nan 0.000 0.451 87 S N 0.280 115.982 115.700 0.003 0.000 2.566 87 S HA 0.162 4.632 4.470 0.000 0.000 0.280 87 S C 0.803 175.402 174.600 -0.001 0.000 1.343 87 S CA -0.045 58.154 58.200 -0.001 0.000 1.036 87 S CB 0.760 63.960 63.200 0.000 0.000 0.866 87 S HN 0.412 nan 8.310 nan 0.000 0.526 88 T N -1.318 113.231 114.554 -0.008 0.000 2.926 88 T HA 0.799 5.149 4.350 0.000 0.000 0.289 88 T C -0.574 174.113 174.700 -0.022 0.000 1.054 88 T CA -0.846 61.249 62.100 -0.007 0.000 1.015 88 T CB 1.561 70.417 68.868 -0.020 0.000 1.167 88 T HN 0.524 nan 8.240 nan 0.000 0.526 89 V N 0.324 120.231 119.914 -0.012 0.000 3.048 89 V HA 0.613 4.733 4.120 0.000 0.000 0.303 89 V C -1.419 174.684 176.094 0.015 0.000 1.214 89 V CA -0.807 61.453 62.300 -0.065 0.000 0.984 89 V CB 2.311 34.011 31.823 -0.205 0.000 1.054 89 V HN 0.986 nan 8.190 nan 0.000 0.430 90 V N 5.882 125.804 119.914 0.013 0.000 2.406 90 V HA 0.698 4.818 4.120 0.000 0.000 0.272 90 V C 0.837 177.013 176.094 0.136 0.000 1.043 90 V CA 0.145 62.495 62.300 0.084 0.000 0.915 90 V CB 1.145 33.008 31.823 0.065 0.000 0.988 90 V HN 1.177 nan 8.190 nan 0.000 0.466 91 A N 4.482 127.424 122.820 0.202 0.000 2.407 91 A HA 0.413 4.733 4.320 0.000 0.000 0.248 91 A C 0.050 177.749 177.584 0.191 0.000 1.082 91 A CA -0.376 51.783 52.037 0.204 0.000 0.785 91 A CB 0.106 19.212 19.000 0.176 0.000 1.020 91 A HN 0.802 nan 8.150 nan 0.000 0.489 92 D N 0.707 121.226 120.400 0.198 0.000 2.388 92 D HA 0.317 4.957 4.640 0.000 0.000 0.254 92 D C 1.576 177.924 176.300 0.080 0.000 1.111 92 D CA -0.564 53.503 54.000 0.112 0.000 0.993 92 D CB 1.360 42.185 40.800 0.042 0.000 1.118 92 D HN 0.110 nan 8.370 nan 0.000 0.502 93 V N 1.022 120.967 119.914 0.052 0.000 2.332 93 V HA -0.251 3.870 4.120 0.000 0.000 0.248 93 V C 2.257 178.370 176.094 0.031 0.000 1.055 93 V CA 2.399 64.724 62.300 0.041 0.000 1.038 93 V CB -0.690 31.151 31.823 0.029 0.000 0.651 93 V HN 0.692 nan 8.190 nan 0.000 0.450 94 A N -0.091 122.739 122.820 0.017 0.000 1.933 94 A HA -0.239 4.081 4.320 0.000 0.000 0.218 94 A C 1.952 179.545 177.584 0.016 0.000 1.175 94 A CA 1.828 53.868 52.037 0.005 0.000 0.628 94 A CB -0.610 18.379 19.000 -0.018 0.000 0.814 94 A HN 0.544 nan 8.150 nan 0.000 0.444 95 D N -0.247 120.175 120.400 0.037 0.000 2.190 95 D HA -0.140 4.501 4.640 0.000 0.000 0.200 95 D C 1.982 178.298 176.300 0.028 0.000 0.992 95 D CA 2.024 56.057 54.000 0.055 0.000 0.854 95 D CB -0.516 40.353 40.800 0.116 0.000 0.936 95 D HN 0.652 nan 8.370 nan 0.000 0.462 96 T N -2.925 111.647 114.554 0.030 0.000 3.086 96 T HA 0.117 4.467 4.350 0.000 0.000 0.250 96 T C 0.690 175.400 174.700 0.018 0.000 1.074 96 T CA -0.241 61.873 62.100 0.023 0.000 0.988 96 T CB 0.269 69.163 68.868 0.043 0.000 0.988 96 T HN -0.104 nan 8.240 nan 0.000 0.530 97 Q N 0.847 120.657 119.800 0.015 0.000 2.348 97 Q HA 0.745 5.085 4.340 0.000 0.000 0.265 97 Q C -0.828 175.177 176.000 0.008 0.000 0.998 97 Q CA -0.455 55.355 55.803 0.012 0.000 0.831 97 Q CB 1.772 30.518 28.738 0.013 0.000 1.251 97 Q HN 0.597 nan 8.270 nan 0.000 0.456 98 A N 2.990 125.814 122.820 0.006 0.000 2.586 98 A HA 0.510 4.830 4.320 0.000 0.000 0.290 98 A C -1.353 176.234 177.584 0.006 0.000 1.086 98 A CA -0.878 51.162 52.037 0.005 0.000 0.665 98 A CB 1.213 20.213 19.000 0.000 0.000 1.279 98 A HN 0.653 nan 8.150 nan 0.000 0.423 99 E N -0.055 120.149 120.200 0.007 0.000 2.318 99 E HA 0.388 4.739 4.350 0.000 0.000 0.265 99 E C -0.520 176.087 176.600 0.012 0.000 1.069 99 E CA -0.529 55.878 56.400 0.011 0.000 0.893 99 E CB 0.873 30.581 29.700 0.013 0.000 1.076 99 E HN 0.637 nan 8.360 nan 0.000 0.414 100 C N 3.591 122.901 119.300 0.016 0.000 2.334 100 C HA -0.031 4.429 4.460 0.000 0.000 0.395 100 C C 0.315 175.318 174.990 0.023 0.000 1.507 100 C CA -0.177 58.851 59.018 0.017 0.000 1.494 100 C CB -1.854 25.899 27.740 0.022 0.000 2.509 100 C HN 0.572 nan 8.230 nan 0.000 0.599 101 N N 2.177 120.886 118.700 0.014 0.000 2.380 101 N HA 0.653 5.393 4.740 0.000 0.000 0.290 101 N C -1.424 174.074 175.510 -0.020 0.000 1.236 101 N CA -0.577 52.473 53.050 0.000 0.000 0.780 101 N CB 1.537 40.026 38.487 0.003 0.000 1.438 101 N HN 0.519 nan 8.380 nan 0.000 0.491 102 C N 0.142 119.421 119.300 -0.034 0.000 2.563 102 C HA 0.271 4.732 4.460 0.000 0.000 0.314 102 C C 1.774 176.701 174.990 -0.106 0.000 1.199 102 C CA -0.702 58.279 59.018 -0.061 0.000 1.564 102 C CB 1.673 29.390 27.740 -0.038 0.000 2.173 102 C HN 0.720 nan 8.230 nan 0.000 0.485 103 V N 2.200 121.998 119.914 -0.193 0.000 2.951 103 V HA 0.308 4.429 4.120 0.000 0.000 0.255 103 V C 1.372 177.301 176.094 -0.275 0.000 1.088 103 V CA 2.288 64.379 62.300 -0.348 0.000 1.109 103 V CB -0.090 31.324 31.823 -0.682 0.000 0.724 103 V HN 1.481 nan 8.190 nan 0.000 0.471 104 G N -0.235 108.490 108.800 -0.125 0.000 2.155 104 G HA2 -0.150 3.810 3.960 0.000 0.000 0.135 104 G HA3 -0.150 3.810 3.960 0.000 0.000 0.135 104 G C -0.074 174.934 174.900 0.181 0.000 1.023 104 G CA -0.113 45.008 45.100 0.036 0.000 0.688 104 G HN 0.562 nan 8.290 nan 0.000 0.499 105 V N 1.031 121.005 119.914 0.099 0.000 2.694 105 V HA 0.288 4.409 4.120 0.000 0.000 0.306 105 V C 0.556 176.732 176.094 0.137 0.000 1.054 105 V CA 0.306 62.636 62.300 0.050 0.000 1.161 105 V CB 1.144 32.863 31.823 -0.173 0.000 0.916 105 V HN 0.286 nan 8.190 nan 0.000 0.490 106 K N 4.960 125.518 120.400 0.263 0.000 2.316 106 K HA 0.491 4.811 4.320 0.000 0.000 0.251 106 K C -2.738 173.979 176.600 0.195 0.000 0.934 106 K CA -2.452 53.956 56.287 0.201 0.000 0.802 106 K CB 1.935 34.552 32.500 0.195 0.000 1.171 106 K HN 0.271 nan 8.250 nan 0.000 0.426 107 P HA 0.076 nan 4.420 nan 0.000 0.267 107 P C 0.665 178.031 177.300 0.109 0.000 1.209 107 P CA 0.605 63.773 63.100 0.114 0.000 0.763 107 P CB 0.453 32.200 31.700 0.078 0.000 0.816 108 G N 2.145 111.016 108.800 0.117 0.000 2.217 108 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 108 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 108 G C 0.403 175.342 174.900 0.065 0.000 0.990 108 G CA -0.137 45.012 45.100 0.082 0.000 0.627 108 G HN 0.725 nan 8.290 nan 0.000 0.522 109 R N 0.829 121.391 120.500 0.103 0.000 2.531 109 R HA 0.615 4.955 4.340 0.000 0.000 0.273 109 R C 0.141 176.382 176.300 -0.098 0.000 1.070 109 R CA 0.348 56.430 56.100 -0.030 0.000 1.112 109 R CB 0.778 31.024 30.300 -0.090 0.000 1.049 109 R HN 0.177 nan 8.270 nan 0.000 0.508 110 S N 1.209 116.700 115.700 -0.350 0.000 2.578 110 S HA 0.530 5.001 4.470 0.000 0.000 0.283 110 S C -1.696 172.505 174.600 -0.665 0.000 1.195 110 S CA -0.402 57.620 58.200 -0.296 0.000 1.050 110 S CB 0.493 63.589 63.200 -0.175 0.000 1.012 110 S HN 0.449 nan 8.310 nan 0.000 0.511 111 Y N 0.299 120.543 120.300 -0.092 0.000 2.519 111 Y HA 0.321 4.871 4.550 0.000 0.000 0.336 111 Y C 0.541 176.393 175.900 -0.079 0.000 1.089 111 Y CA -1.031 56.997 58.100 -0.120 0.000 1.025 111 Y CB 1.467 39.869 38.460 -0.097 0.000 1.318 111 Y HN 0.700 nan 8.280 nan 0.000 0.452 112 T N -2.265 112.325 114.554 0.060 0.000 2.874 112 T HA 0.336 4.686 4.350 0.000 0.000 0.281 112 T C 1.000 175.742 174.700 0.071 0.000 0.994 112 T CA -0.634 61.492 62.100 0.042 0.000 1.015 112 T CB 1.211 70.086 68.868 0.011 0.000 1.028 112 T HN 0.411 nan 8.240 nan 0.000 0.523 113 V N 1.270 121.214 119.914 0.050 0.000 2.343 113 V HA -0.137 3.983 4.120 0.000 0.000 0.247 113 V C 2.991 179.127 176.094 0.069 0.000 1.051 113 V CA 2.226 64.559 62.300 0.055 0.000 1.036 113 V CB -1.050 30.796 31.823 0.038 0.000 0.654 113 V HN 0.952 nan 8.190 nan 0.000 0.451 114 R N -0.064 120.471 120.500 0.058 0.000 2.080 114 R HA -0.236 4.104 4.340 0.000 0.000 0.236 114 R C 2.418 178.776 176.300 0.098 0.000 1.137 114 R CA 2.137 58.275 56.100 0.063 0.000 0.943 114 R CB -0.302 30.024 30.300 0.044 0.000 0.846 114 R HN 0.581 nan 8.270 nan 0.000 0.431 115 Q N 0.215 120.078 119.800 0.106 0.000 2.112 115 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 115 Q C 2.267 178.467 176.000 0.334 0.000 0.987 115 Q CA 1.892 57.807 55.803 0.186 0.000 0.858 115 Q CB -0.128 28.642 28.738 0.055 0.000 0.905 115 Q HN 0.419 nan 8.270 nan 0.000 0.420 116 L N 0.053 121.419 121.223 0.238 0.000 2.056 116 L HA -0.183 4.157 4.340 0.000 0.000 0.207 116 L C 2.275 179.226 176.870 0.135 0.000 1.078 116 L CA 0.775 55.739 54.840 0.208 0.000 0.749 116 L CB -0.428 41.699 42.059 0.113 0.000 0.901 116 L HN 0.265 nan 8.230 nan 0.000 0.433 117 L N -0.377 120.913 121.223 0.111 0.000 2.043 117 L HA -0.272 4.069 4.340 0.000 0.000 0.212 117 L C 2.329 179.242 176.870 0.072 0.000 1.075 117 L CA 1.220 56.111 54.840 0.085 0.000 0.752 117 L CB -0.731 41.374 42.059 0.077 0.000 0.891 117 L HN 0.327 nan 8.230 nan 0.000 0.432 118 D N 0.210 120.670 120.400 0.100 0.000 2.087 118 D HA -0.168 4.472 4.640 0.000 0.000 0.192 118 D C 2.097 178.418 176.300 0.036 0.000 0.993 118 D CA 1.761 55.812 54.000 0.085 0.000 0.828 118 D CB -0.571 40.322 40.800 0.155 0.000 0.968 118 D HN 0.360 nan 8.370 nan 0.000 0.448 119 G N 1.044 109.853 108.800 0.013 0.000 2.469 119 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 119 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 119 G C 1.704 176.551 174.900 -0.089 0.000 1.150 119 G CA 0.896 45.883 45.100 -0.188 0.000 0.763 119 G HN 0.243 nan 8.290 nan 0.000 0.561 120 L N 0.006 121.219 121.223 -0.016 0.000 2.017 120 L HA 0.086 4.426 4.340 0.000 0.000 0.208 120 L C 2.669 179.558 176.870 0.032 0.000 1.073 120 L CA 1.513 56.361 54.840 0.013 0.000 0.745 120 L CB -0.171 41.915 42.059 0.046 0.000 0.894 120 L HN 0.219 nan 8.230 nan 0.000 0.432 121 L N -2.012 119.230 121.223 0.033 0.000 2.202 121 L HA -0.058 4.282 4.340 0.000 0.000 0.205 121 L C 2.201 179.092 176.870 0.034 0.000 1.083 121 L CA 0.197 55.060 54.840 0.038 0.000 0.790 121 L CB -0.297 41.752 42.059 -0.016 0.000 0.942 121 L HN 0.248 nan 8.230 nan 0.000 0.452 122 L N -0.526 120.706 121.223 0.014 0.000 2.127 122 L HA -0.033 4.307 4.340 0.000 0.000 0.203 122 L C 1.916 178.802 176.870 0.026 0.000 1.080 122 L CA 1.303 56.155 54.840 0.021 0.000 0.768 122 L CB -0.106 41.958 42.059 0.008 0.000 0.924 122 L HN 0.175 nan 8.230 nan 0.000 0.444 123 V N -6.426 113.486 119.914 -0.003 0.000 3.432 123 V HA 0.363 4.483 4.120 0.000 0.000 0.298 123 V C 0.989 177.082 176.094 -0.002 0.000 1.464 123 V CA 0.251 62.547 62.300 -0.007 0.000 1.046 123 V CB 0.243 32.036 31.823 -0.051 0.000 0.887 123 V HN 0.331 nan 8.190 nan 0.000 0.441 124 S N 0.639 116.344 115.700 0.009 0.000 3.748 124 S HA -0.114 4.357 4.470 0.000 0.000 0.329 124 S C 0.900 175.499 174.600 -0.002 0.000 1.104 124 S CA 0.543 58.759 58.200 0.026 0.000 0.954 124 S CB -1.703 61.529 63.200 0.054 0.000 0.910 124 S HN 2.018 nan 8.310 nan 0.000 0.494 125 G N 1.511 110.286 108.800 -0.041 0.000 2.313 125 G HA2 0.273 4.233 3.960 0.000 0.000 0.250 125 G HA3 0.273 4.233 3.960 0.000 0.000 0.250 125 G C 0.764 175.642 174.900 -0.036 0.000 1.281 125 G CA -0.131 44.929 45.100 -0.066 0.000 0.917 125 G HN 0.546 nan 8.290 nan 0.000 0.501 126 N N 1.858 120.543 118.700 -0.025 0.000 2.376 126 N HA -0.088 4.652 4.740 0.000 0.000 0.177 126 N C 1.814 177.315 175.510 -0.015 0.000 1.024 126 N CA 1.133 54.177 53.050 -0.010 0.000 0.893 126 N CB 0.118 38.605 38.487 -0.001 0.000 0.980 126 N HN 0.741 nan 8.380 nan 0.000 0.439 127 D N 1.350 121.731 120.400 -0.031 0.000 2.097 127 D HA -0.098 4.542 4.640 0.000 0.000 0.195 127 D C 1.762 178.035 176.300 -0.045 0.000 0.989 127 D CA 1.349 55.328 54.000 -0.035 0.000 0.827 127 D CB -0.676 40.096 40.800 -0.046 0.000 0.966 127 D HN 0.112 nan 8.370 nan 0.000 0.456 128 A N 1.437 124.218 122.820 -0.064 0.000 1.892 128 A HA -0.009 4.311 4.320 0.000 0.000 0.218 128 A C 2.533 180.114 177.584 -0.005 0.000 1.188 128 A CA 3.071 55.084 52.037 -0.040 0.000 0.631 128 A CB -1.265 17.708 19.000 -0.045 0.000 0.822 128 A HN 0.418 nan 8.150 nan 0.000 0.447 129 A N 0.160 122.980 122.820 0.001 0.000 1.892 129 A HA -0.291 4.029 4.320 0.000 0.000 0.218 129 A C 1.924 179.522 177.584 0.023 0.000 1.188 129 A CA 1.995 54.042 52.037 0.017 0.000 0.631 129 A CB -1.081 17.928 19.000 0.016 0.000 0.822 129 A HN 0.754 nan 8.150 nan 0.000 0.447 130 N N -1.052 117.659 118.700 0.019 0.000 2.104 130 N HA -0.130 4.611 4.740 0.000 0.000 0.190 130 N C 1.660 177.210 175.510 0.066 0.000 1.024 130 N CA 1.792 54.861 53.050 0.033 0.000 0.853 130 N CB -0.254 38.247 38.487 0.024 0.000 1.008 130 N HN 0.511 nan 8.380 nan 0.000 0.424 131 T N 1.269 115.852 114.554 0.048 0.000 2.857 131 T HA 0.011 4.361 4.350 0.000 0.000 0.266 131 T C 2.012 176.744 174.700 0.054 0.000 1.048 131 T CA 0.560 62.699 62.100 0.064 0.000 1.139 131 T CB -0.179 68.678 68.868 -0.019 0.000 0.874 131 T HN 0.128 nan 8.240 nan 0.000 0.455 132 L N 0.912 122.157 121.223 0.037 0.000 2.079 132 L HA -0.106 4.234 4.340 0.000 0.000 0.210 132 L C 3.003 179.908 176.870 0.059 0.000 1.081 132 L CA 1.234 56.097 54.840 0.038 0.000 0.752 132 L CB -0.611 41.471 42.059 0.038 0.000 0.896 132 L HN 0.248 nan 8.230 nan 0.000 0.433 133 A N -1.408 121.454 122.820 0.069 0.000 1.972 133 A HA -0.194 4.126 4.320 0.000 0.000 0.219 133 A C 1.378 179.032 177.584 0.118 0.000 1.169 133 A CA 0.620 52.699 52.037 0.070 0.000 0.635 133 A CB -0.878 18.152 19.000 0.050 0.000 0.810 133 A HN 0.552 nan 8.150 nan 0.000 0.446 137 G N -0.306 108.538 108.800 0.073 0.000 2.143 137 G HA2 0.268 4.228 3.960 0.000 0.000 0.175 137 G HA3 0.268 4.228 3.960 0.000 0.000 0.175 137 G C 0.528 175.453 174.900 0.043 0.000 1.004 137 G CA -0.127 45.008 45.100 0.058 0.000 0.671 137 G HN 1.157 nan 8.290 nan 0.000 0.512 138 G N -1.409 107.421 108.800 0.049 0.000 2.619 138 G HA2 0.212 4.172 3.960 0.000 0.000 0.686 138 G HA3 0.212 4.172 3.960 0.000 0.000 0.686 138 G C 0.492 175.403 174.900 0.018 0.000 1.256 138 G CA 0.528 45.639 45.100 0.018 0.000 0.826 138 G HN 0.608 nan 8.290 nan 0.000 0.619 139 Q N -0.272 119.532 119.800 0.007 0.000 2.061 139 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 139 Q C 2.077 178.079 176.000 0.003 0.000 0.984 139 Q CA 2.208 58.014 55.803 0.006 0.000 0.846 139 Q CB -0.164 28.574 28.738 -0.000 0.000 0.902 139 Q HN 0.714 nan 8.270 nan 0.000 0.421 140 D N 0.286 120.688 120.400 0.003 0.000 2.097 140 D HA -0.124 4.516 4.640 0.000 0.000 0.197 140 D C 2.086 178.389 176.300 0.006 0.000 0.984 140 D CA 1.565 55.568 54.000 0.004 0.000 0.826 140 D CB -0.245 40.558 40.800 0.005 0.000 0.973 140 D HN 0.275 nan 8.370 nan 0.000 0.460 141 V N -0.793 119.127 119.914 0.009 0.000 2.626 141 V HA -0.129 3.991 4.120 0.000 0.000 0.252 141 V C 2.164 178.264 176.094 0.010 0.000 1.067 141 V CA 1.684 63.991 62.300 0.011 0.000 1.081 141 V CB -1.067 30.765 31.823 0.015 0.000 0.686 141 V HN -0.008 nan 8.190 nan 0.000 0.468 142 T N 0.925 115.486 114.554 0.011 0.000 2.777 142 T HA -0.097 4.253 4.350 0.000 0.000 0.266 142 T C 2.001 176.699 174.700 -0.004 0.000 1.040 142 T CA 1.899 64.004 62.100 0.009 0.000 1.141 142 T CB -0.283 68.595 68.868 0.017 0.000 0.868 142 T HN 0.398 nan 8.240 nan 0.000 0.444 143 V N 1.682 121.589 119.914 -0.012 0.000 2.407 143 V HA -0.163 3.957 4.120 0.000 0.000 0.248 143 V C 2.826 178.902 176.094 -0.029 0.000 1.055 143 V CA 1.680 63.960 62.300 -0.034 0.000 1.049 143 V CB -1.132 30.664 31.823 -0.045 0.000 0.662 143 V HN 0.519 nan 8.190 nan 0.000 0.455 144 A N -0.564 122.252 122.820 -0.008 0.000 1.898 144 A HA -0.106 4.214 4.320 0.000 0.000 0.216 144 A C 1.559 179.145 177.584 0.003 0.000 1.181 144 A CA 0.955 52.995 52.037 0.005 0.000 0.620 144 A CB -0.246 18.762 19.000 0.013 0.000 0.819 144 A HN 0.537 nan 8.150 nan 0.000 0.442 148 A N 1.416 124.243 122.820 0.011 0.000 1.930 148 A HA -0.098 4.222 4.320 0.000 0.000 0.217 148 A C 1.967 179.554 177.584 0.005 0.000 1.175 148 A CA 1.868 53.911 52.037 0.011 0.000 0.627 148 A CB -0.344 18.661 19.000 0.009 0.000 0.815 148 A HN 0.171 nan 8.150 nan 0.000 0.443 149 K N 0.328 120.727 120.400 -0.002 0.000 2.026 149 K HA -0.015 4.305 4.320 0.000 0.000 0.208 149 K C 1.991 178.587 176.600 -0.006 0.000 1.048 149 K CA 1.764 58.045 56.287 -0.008 0.000 0.929 149 K CB -0.569 31.921 32.500 -0.017 0.000 0.713 149 K HN 0.296 nan 8.250 nan 0.000 0.439 150 A N 0.574 123.393 122.820 -0.002 0.000 1.933 150 A HA -0.039 4.281 4.320 0.000 0.000 0.218 150 A C 2.359 179.953 177.584 0.016 0.000 1.175 150 A CA 1.941 53.981 52.037 0.006 0.000 0.628 150 A CB -1.087 17.920 19.000 0.011 0.000 0.814 150 A HN 0.462 nan 8.150 nan 0.000 0.444 151 A N 0.078 122.909 122.820 0.018 0.000 1.859 151 A HA -0.196 4.124 4.320 0.000 0.000 0.217 151 A C 2.479 180.072 177.584 0.015 0.000 1.198 151 A CA 2.949 54.997 52.037 0.019 0.000 0.629 151 A CB -1.698 17.313 19.000 0.018 0.000 0.830 151 A HN 0.913 nan 8.150 nan 0.000 0.446 152 T N -1.706 112.853 114.554 0.009 0.000 2.897 152 T HA -0.044 4.306 4.350 0.000 0.000 0.271 152 T C 1.519 176.223 174.700 0.006 0.000 1.084 152 T CA 1.526 63.630 62.100 0.006 0.000 1.123 152 T CB -0.462 68.406 68.868 0.001 0.000 0.865 152 T HN 0.309 nan 8.240 nan 0.000 0.496 153 L N 0.216 121.443 121.223 0.007 0.000 2.558 153 L HA 0.343 4.683 4.340 0.000 0.000 0.225 153 L C 2.248 179.133 176.870 0.025 0.000 1.128 153 L CA 0.525 55.368 54.840 0.006 0.000 0.868 153 L CB -0.465 41.591 42.059 -0.006 0.000 1.006 153 L HN 0.619 nan 8.230 nan 0.000 0.454 154 G N 0.143 108.965 108.800 0.036 0.000 2.176 154 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 154 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 154 G C 0.554 175.514 174.900 0.100 0.000 0.979 154 G CA 0.082 45.220 45.100 0.062 0.000 0.641 154 G HN 0.431 nan 8.290 nan 0.000 0.530 155 A N 1.387 124.254 122.820 0.079 0.000 3.048 155 A HA 0.590 4.910 4.320 0.000 0.000 0.264 155 A C 1.724 179.348 177.584 0.066 0.000 1.796 155 A CA 1.511 53.606 52.037 0.096 0.000 1.445 155 A CB -0.721 18.316 19.000 0.061 0.000 1.074 155 A HN 1.331 nan 8.150 nan 0.000 0.621 156 T N -2.649 111.936 114.554 0.052 0.000 3.118 156 T HA -0.006 4.344 4.350 0.000 0.000 0.260 156 T C 1.164 175.873 174.700 0.016 0.000 1.139 156 T CA 1.262 63.377 62.100 0.024 0.000 1.085 156 T CB -0.049 68.820 68.868 0.003 0.000 0.934 156 T HN 0.331 nan 8.240 nan 0.000 0.518 157 S N 0.952 116.665 115.700 0.022 0.000 2.572 157 S HA 0.208 4.678 4.470 0.000 0.000 0.228 157 S C 0.347 174.968 174.600 0.035 0.000 0.963 157 S CA -0.425 57.780 58.200 0.009 0.000 0.939 157 S CB 0.232 63.422 63.200 -0.016 0.000 0.804 157 S HN 0.497 nan 8.310 nan 0.000 0.480 158 T N 2.162 116.750 114.554 0.055 0.000 2.795 158 T HA 0.373 4.723 4.350 0.000 0.000 0.282 158 T C -0.837 173.926 174.700 0.105 0.000 0.980 158 T CA -0.249 61.889 62.100 0.063 0.000 1.012 158 T CB 0.843 69.738 68.868 0.045 0.000 0.936 158 T HN 0.336 nan 8.240 nan 0.000 0.457 159 H N 1.594 120.663 119.070 -0.002 0.000 3.172 159 H HA 0.589 5.145 4.556 0.000 0.000 0.322 159 H C -0.583 174.745 175.328 0.001 0.000 1.003 159 H CA -0.450 55.596 56.048 -0.003 0.000 1.466 159 H CB 0.341 30.097 29.762 -0.011 0.000 1.673 159 H HN 0.776 nan 8.280 nan 0.000 0.512 160 A N 2.976 125.520 122.820 -0.461 0.000 2.388 160 A HA 0.395 4.715 4.320 0.000 0.000 0.257 160 A C 1.155 178.455 177.584 -0.473 0.000 1.095 160 A CA 0.245 52.084 52.037 -0.331 0.000 0.791 160 A CB 0.223 19.114 19.000 -0.182 0.000 1.029 160 A HN 0.938 nan 8.150 nan 0.000 0.489 161 T N -2.014 112.404 114.554 -0.226 0.000 2.975 161 T HA 0.331 4.681 4.350 0.000 0.000 0.257 161 T C 0.520 175.182 174.700 -0.064 0.000 1.003 161 T CA 0.773 62.799 62.100 -0.123 0.000 0.932 161 T CB -0.361 68.491 68.868 -0.027 0.000 1.087 161 T HN 1.254 nan 8.240 nan 0.000 0.512 162 T N -1.252 113.266 114.554 -0.060 0.000 2.868 162 T HA 0.566 4.917 4.350 0.000 0.000 0.306 162 T C -2.735 171.948 174.700 -0.029 0.000 1.224 162 T CA -1.435 60.646 62.100 -0.032 0.000 1.012 162 T CB 1.791 70.650 68.868 -0.016 0.000 1.221 162 T HN -0.304 nan 8.240 nan 0.000 0.499 163 P HA -0.008 nan 4.420 nan 0.000 0.221 163 P C 1.582 178.885 177.300 0.005 0.000 1.150 163 P CA 0.987 64.085 63.100 -0.004 0.000 0.800 163 P CB 0.067 31.771 31.700 0.007 0.000 0.787 164 S N -2.193 113.510 115.700 0.005 0.000 2.470 164 S HA 0.276 4.746 4.470 0.000 0.000 0.222 164 S C 1.764 176.372 174.600 0.014 0.000 1.024 164 S CA 0.739 58.947 58.200 0.013 0.000 0.931 164 S CB -0.892 62.314 63.200 0.010 0.000 0.791 164 S HN 0.251 nan 8.310 nan 0.000 0.513 165 G N 0.823 109.625 108.800 0.003 0.000 2.176 165 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 165 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 165 G C -0.026 174.871 174.900 -0.005 0.000 0.986 165 G CA 0.072 45.173 45.100 0.002 0.000 0.643 165 G HN 0.503 nan 8.290 nan 0.000 0.522 166 L N 1.194 122.415 121.223 -0.004 0.000 2.473 166 L HA 0.332 4.672 4.340 0.000 0.000 0.268 166 L C 0.509 177.373 176.870 -0.010 0.000 1.215 166 L CA -0.667 54.168 54.840 -0.008 0.000 0.823 166 L CB 0.231 42.289 42.059 -0.002 0.000 1.099 166 L HN 0.037 nan 8.230 nan 0.000 0.483 167 D N 0.995 121.388 120.400 -0.011 0.000 2.455 167 D HA 0.299 4.939 4.640 0.000 0.000 0.241 167 D C 0.263 176.562 176.300 -0.002 0.000 1.138 167 D CA 0.466 54.462 54.000 -0.006 0.000 0.877 167 D CB 1.238 42.034 40.800 -0.006 0.000 1.187 167 D HN 0.655 nan 8.370 nan 0.000 0.451 168 G N 1.341 110.143 108.800 0.002 0.000 3.183 168 G HA2 0.385 4.345 3.960 0.000 0.000 0.247 168 G HA3 0.385 4.345 3.960 0.000 0.000 0.247 168 G C -1.853 173.054 174.900 0.011 0.000 1.211 168 G CA -0.647 44.455 45.100 0.004 0.000 0.835 168 G HN 0.230 nan 8.290 nan 0.000 0.604 169 P HA 0.030 nan 4.420 nan 0.000 0.215 169 P C 1.646 178.962 177.300 0.026 0.000 1.157 169 P CA 1.731 64.841 63.100 0.017 0.000 0.868 169 P CB -0.061 31.649 31.700 0.017 0.000 0.788 170 G N -1.943 106.883 108.800 0.043 0.000 3.181 170 G HA2 0.417 4.378 3.960 0.000 0.000 0.219 170 G HA3 0.417 4.378 3.960 0.000 0.000 0.219 170 G C 0.722 175.658 174.900 0.061 0.000 1.182 170 G CA 0.383 45.522 45.100 0.066 0.000 0.791 170 G HN 0.633 nan 8.290 nan 0.000 0.537 171 G N -0.242 108.581 108.800 0.038 0.000 2.482 171 G HA2 -0.184 3.777 3.960 0.000 0.000 0.214 171 G HA3 -0.184 3.777 3.960 0.000 0.000 0.214 171 G C 0.896 175.812 174.900 0.028 0.000 1.271 171 G CA 0.129 45.247 45.100 0.031 0.000 0.944 171 G HN 0.371 nan 8.290 nan 0.000 0.568 172 S N 1.294 117.011 115.700 0.027 0.000 2.562 172 S HA 0.415 4.886 4.470 0.000 0.000 0.221 172 S C 1.599 176.215 174.600 0.026 0.000 0.975 172 S CA 1.652 59.864 58.200 0.020 0.000 0.918 172 S CB -0.713 62.499 63.200 0.020 0.000 0.772 172 S HN 2.450 nan 8.310 nan 0.000 0.531 173 G N 1.030 109.861 108.800 0.052 0.000 2.752 173 G HA2 0.161 4.121 3.960 0.000 0.000 0.234 173 G HA3 0.161 4.121 3.960 0.000 0.000 0.234 173 G C -0.417 174.522 174.900 0.065 0.000 1.367 173 G CA -0.557 44.582 45.100 0.065 0.000 0.879 173 G HN 1.110 nan 8.290 nan 0.000 0.563 174 A N -1.459 121.400 122.820 0.065 0.000 2.612 174 A HA 1.082 5.402 4.320 0.000 0.000 0.293 174 A C -0.091 177.521 177.584 0.046 0.000 1.075 174 A CA 0.929 52.997 52.037 0.051 0.000 0.680 174 A CB 1.387 20.413 19.000 0.044 0.000 1.279 174 A HN 2.551 nan 8.150 nan 0.000 0.411 175 S N -1.163 114.561 115.700 0.040 0.000 2.655 175 S HA 0.841 5.312 4.470 0.000 0.000 0.266 175 S C -0.772 173.853 174.600 0.042 0.000 1.149 175 S CA 0.372 58.598 58.200 0.043 0.000 0.818 175 S CB 1.226 64.456 63.200 0.049 0.000 1.130 175 S HN 2.242 nan 8.310 nan 0.000 0.476 176 T N -0.760 113.827 114.554 0.056 0.000 2.901 176 T HA 0.783 5.133 4.350 0.000 0.000 0.293 176 T C 1.272 176.021 174.700 0.083 0.000 1.084 176 T CA -0.077 62.058 62.100 0.058 0.000 1.008 176 T CB 1.079 69.972 68.868 0.040 0.000 1.170 176 T HN 1.171 nan 8.240 nan 0.000 0.509 177 A N 0.806 123.674 122.820 0.080 0.000 1.892 177 A HA -0.207 4.114 4.320 0.000 0.000 0.218 177 A C 2.207 179.833 177.584 0.069 0.000 1.188 177 A CA 2.293 54.372 52.037 0.070 0.000 0.631 177 A CB -1.631 17.404 19.000 0.059 0.000 0.822 177 A HN 1.085 nan 8.150 nan 0.000 0.447 178 H N 0.093 119.160 119.070 -0.004 0.000 2.290 178 H HA -0.169 4.387 4.556 0.000 0.000 0.298 178 H C 1.496 176.830 175.328 0.010 0.000 1.087 178 H CA 2.218 58.265 56.048 -0.001 0.000 1.291 178 H CB -0.325 29.428 29.762 -0.015 0.000 1.369 178 H HN 0.408 nan 8.280 nan 0.000 0.492 179 D N 0.640 121.163 120.400 0.205 0.000 2.144 179 D HA -0.097 4.543 4.640 0.000 0.000 0.199 179 D C 2.709 179.018 176.300 0.015 0.000 0.984 179 D CA 0.731 54.805 54.000 0.123 0.000 0.834 179 D CB -0.327 40.555 40.800 0.136 0.000 0.955 179 D HN 0.362 nan 8.370 nan 0.000 0.465 180 L N -0.057 121.180 121.223 0.023 0.000 2.046 180 L HA -0.145 4.195 4.340 0.000 0.000 0.208 180 L C 2.454 179.333 176.870 0.014 0.000 1.077 180 L CA 0.667 55.517 54.840 0.017 0.000 0.747 180 L CB -0.378 41.688 42.059 0.011 0.000 0.896 180 L HN -0.020 nan 8.230 nan 0.000 0.432 181 V N -0.728 119.170 119.914 -0.027 0.000 2.427 181 V HA -0.208 3.912 4.120 0.000 0.000 0.248 181 V C 2.392 178.473 176.094 -0.022 0.000 1.051 181 V CA 1.141 63.433 62.300 -0.013 0.000 1.048 181 V CB 0.312 32.105 31.823 -0.051 0.000 0.666 181 V HN 0.171 nan 8.190 nan 0.000 0.456 182 V N -0.027 119.811 119.914 -0.125 0.000 2.287 182 V HA -0.290 3.830 4.120 0.000 0.000 0.248 182 V C 2.136 178.206 176.094 -0.040 0.000 1.053 182 V CA 2.448 64.681 62.300 -0.112 0.000 1.027 182 V CB -0.441 31.290 31.823 -0.154 0.000 0.646 182 V HN 0.456 nan 8.190 nan 0.000 0.447 183 I N -1.277 119.282 120.570 -0.018 0.000 2.202 183 I HA -0.249 3.921 4.170 0.000 0.000 0.242 183 I C 2.307 178.387 176.117 -0.062 0.000 1.091 183 I CA 1.837 63.117 61.300 -0.033 0.000 1.368 183 I CB -0.412 37.582 38.000 -0.010 0.000 1.058 183 I HN 0.259 nan 8.210 nan 0.000 0.410 184 F N 1.651 121.522 119.950 -0.131 0.000 2.126 184 F HA -0.245 4.282 4.527 0.000 0.000 0.299 184 F C 2.756 178.492 175.800 -0.107 0.000 1.096 184 F CA 1.701 59.623 58.000 -0.130 0.000 1.255 184 F CB -0.271 38.703 39.000 -0.043 0.000 0.997 184 F HN -0.129 nan 8.300 nan 0.000 0.479 185 R N 0.206 120.763 120.500 0.095 0.000 2.091 185 R HA -0.186 4.154 4.340 0.000 0.000 0.238 185 R C 2.305 178.557 176.300 -0.080 0.000 1.136 185 R CA 1.529 57.646 56.100 0.028 0.000 0.959 185 R CB -0.618 29.704 30.300 0.037 0.000 0.856 185 R HN 0.315 nan 8.270 nan 0.000 0.437 186 A N 0.901 123.651 122.820 -0.116 0.000 1.930 186 A HA 0.124 4.444 4.320 0.000 0.000 0.217 186 A C 1.360 178.792 177.584 -0.255 0.000 1.175 186 A CA 1.059 53.011 52.037 -0.143 0.000 0.627 186 A CB -0.703 18.225 19.000 -0.120 0.000 0.815 186 A HN 0.564 nan 8.150 nan 0.000 0.443 190 N N 1.612 120.302 118.700 -0.016 0.000 2.420 190 N HA 0.343 5.083 4.740 0.000 0.000 0.249 190 N C -1.955 173.599 175.510 0.074 0.000 1.033 190 N CA -1.723 51.341 53.050 0.023 0.000 0.944 190 N CB 1.546 40.042 38.487 0.016 0.000 1.113 190 N HN 0.019 nan 8.380 nan 0.000 0.502 191 P HA -0.136 nan 4.420 nan 0.000 0.218 191 P C 1.438 178.769 177.300 0.053 0.000 1.146 191 P CA 0.675 63.805 63.100 0.049 0.000 0.813 191 P CB 0.448 32.167 31.700 0.032 0.000 0.778 192 V N -0.885 119.066 119.914 0.061 0.000 2.295 192 V HA -0.247 3.874 4.120 0.000 0.000 0.246 192 V C 2.206 178.340 176.094 0.066 0.000 1.049 192 V CA 1.808 64.141 62.300 0.056 0.000 1.024 192 V CB -1.294 30.566 31.823 0.060 0.000 0.648 192 V HN 0.020 nan 8.190 nan 0.000 0.447 193 F N 1.459 121.385 119.950 -0.040 0.000 2.051 193 F HA -0.146 4.381 4.527 0.000 0.000 0.296 193 F C 2.377 178.141 175.800 -0.061 0.000 1.122 193 F CA 1.669 59.631 58.000 -0.063 0.000 1.201 193 F CB -0.685 38.245 39.000 -0.116 0.000 0.978 193 F HN 0.067 nan 8.300 nan 0.000 0.472 194 A N 0.058 122.934 122.820 0.094 0.000 1.927 194 A HA -0.318 4.002 4.320 0.000 0.000 0.220 194 A C 2.127 179.672 177.584 -0.064 0.000 1.185 194 A CA 2.272 54.315 52.037 0.011 0.000 0.639 194 A CB -1.035 18.009 19.000 0.073 0.000 0.820 194 A HN 0.676 nan 8.150 nan 0.000 0.451 195 Q N -0.916 118.857 119.800 -0.045 0.000 2.046 195 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 195 Q C 2.104 178.051 176.000 -0.089 0.000 0.975 195 Q CA 1.481 57.256 55.803 -0.047 0.000 0.836 195 Q CB -0.265 28.462 28.738 -0.019 0.000 0.896 195 Q HN 0.755 nan 8.270 nan 0.000 0.428 196 I N 0.128 120.614 120.570 -0.139 0.000 2.252 196 I HA -0.252 3.919 4.170 0.000 0.000 0.245 196 I C 2.182 178.174 176.117 -0.208 0.000 1.102 196 I CA 0.624 61.833 61.300 -0.152 0.000 1.385 196 I CB -0.088 37.831 38.000 -0.136 0.000 1.064 196 I HN 0.197 nan 8.210 nan 0.000 0.414 197 I N 0.800 121.138 120.570 -0.386 0.000 2.493 197 I HA -0.180 3.991 4.170 0.000 0.000 0.254 197 I C 2.117 178.175 176.117 -0.098 0.000 1.160 197 I CA 1.264 62.361 61.300 -0.338 0.000 1.445 197 I CB -0.274 37.348 38.000 -0.630 0.000 1.086 197 I HN 0.129 nan 8.210 nan 0.000 0.433 198 A N -0.904 121.873 122.820 -0.073 0.000 2.348 198 A HA 0.144 4.464 4.320 0.000 0.000 0.224 198 A C 1.102 178.682 177.584 -0.006 0.000 1.227 198 A CA -0.317 51.717 52.037 -0.004 0.000 0.885 198 A CB -0.506 18.500 19.000 0.009 0.000 0.933 198 A HN 0.410 nan 8.150 nan 0.000 0.506 199 E N 0.898 121.084 120.200 -0.022 0.000 2.366 199 E HA 0.129 4.479 4.350 0.000 0.000 0.266 199 E C -1.726 174.874 176.600 0.000 0.000 1.015 199 E CA -1.740 54.654 56.400 -0.011 0.000 0.906 199 E CB 0.919 30.608 29.700 -0.018 0.000 0.979 199 E HN 0.130 nan 8.360 nan 0.000 0.443 200 P HA -0.070 nan 4.420 nan 0.000 0.219 200 P C -0.485 176.821 177.300 0.009 0.000 1.150 200 P CA 0.704 63.806 63.100 0.004 0.000 0.814 200 P CB 0.333 32.032 31.700 -0.001 0.000 0.787 201 S N -3.253 112.455 115.700 0.013 0.000 2.636 201 S HA 0.779 5.249 4.470 0.000 0.000 0.266 201 S C -1.466 173.153 174.600 0.033 0.000 1.147 201 S CA -0.336 57.878 58.200 0.022 0.000 0.815 201 S CB 1.293 64.505 63.200 0.021 0.000 1.119 201 S HN 0.149 nan 8.310 nan 0.000 0.470 205 P HA 0.323 nan 4.420 nan 0.000 0.267 205 P C -1.101 176.210 177.300 0.017 0.000 1.200 205 P CA 0.346 63.320 63.100 -0.210 0.000 0.772 205 P CB 1.057 32.487 31.700 -0.450 0.000 0.855 206 S N 0.236 115.956 115.700 0.033 0.000 2.636 206 S HA 0.360 4.830 4.470 0.000 0.000 0.266 206 S C -0.989 173.636 174.600 0.042 0.000 1.147 206 S CA -1.005 57.252 58.200 0.095 0.000 0.815 206 S CB 0.552 63.834 63.200 0.136 0.000 1.119 206 S HN 0.242 nan 8.310 nan 0.000 0.470 211 Q N 1.863 121.730 119.800 0.111 0.000 2.347 211 Q HA 0.369 4.709 4.340 0.000 0.000 0.271 211 Q C -1.135 174.935 176.000 0.117 0.000 1.064 211 Q CA -1.058 54.812 55.803 0.111 0.000 0.800 211 Q CB 2.771 31.589 28.738 0.133 0.000 1.304 211 Q HN 0.527 nan 8.270 nan 0.000 0.438 212 L N 4.449 125.719 121.223 0.077 0.000 2.369 212 L HA 0.317 4.657 4.340 0.000 0.000 0.279 212 L C -0.232 176.674 176.870 0.060 0.000 1.108 212 L CA 0.069 54.948 54.840 0.066 0.000 0.852 212 L CB 0.063 42.147 42.059 0.042 0.000 1.169 212 L HN 0.557 nan 8.230 nan 0.000 0.452 213 I N 3.644 124.254 120.570 0.067 0.000 2.385 213 I HA 0.563 4.733 4.170 0.000 0.000 0.294 213 I C -0.898 175.234 176.117 0.024 0.000 0.988 213 I CA -0.789 60.530 61.300 0.031 0.000 1.265 213 I CB 1.668 39.667 38.000 -0.002 0.000 1.388 213 I HN 0.264 nan 8.210 nan 0.000 0.480 214 V N 5.398 125.320 119.914 0.013 0.000 2.384 214 V HA 0.242 4.362 4.120 0.000 0.000 0.287 214 V C 0.305 176.409 176.094 0.016 0.000 1.020 214 V CA -0.651 61.657 62.300 0.014 0.000 0.850 214 V CB 1.355 33.184 31.823 0.010 0.000 0.987 214 V HN 0.820 nan 8.190 nan 0.000 0.436 215 N N 3.912 122.623 118.700 0.019 0.000 2.411 215 N HA 0.006 4.746 4.740 0.000 0.000 0.261 215 N C 0.765 176.299 175.510 0.040 0.000 1.248 215 N CA 0.628 53.697 53.050 0.031 0.000 0.885 215 N CB 1.023 39.526 38.487 0.028 0.000 1.062 215 N HN 0.703 nan 8.380 nan 0.000 0.471 216 Q N 0.863 120.706 119.800 0.071 0.000 2.319 216 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 216 Q C -0.518 175.581 176.000 0.165 0.000 0.896 216 Q CA -0.097 55.765 55.803 0.098 0.000 0.942 216 Q CB 0.333 29.140 28.738 0.115 0.000 1.083 216 Q HN 0.537 nan 8.270 nan 0.000 0.510 217 D N 1.829 122.337 120.400 0.181 0.000 2.385 217 D HA -0.043 4.598 4.640 0.000 0.000 0.260 217 D C 0.397 176.705 176.300 0.012 0.000 1.326 217 D CA 0.329 54.491 54.000 0.269 0.000 1.023 217 D CB 0.469 41.449 40.800 0.300 0.000 1.083 217 D HN 0.126 nan 8.370 nan 0.000 0.517 218 E N 2.041 122.039 120.200 -0.337 0.000 2.265 218 E HA -0.164 4.187 4.350 0.000 0.000 0.196 218 E C 1.711 177.894 176.600 -0.696 0.000 0.996 218 E CA 0.144 56.115 56.400 -0.715 0.000 0.832 218 E CB 0.162 29.143 29.700 -1.199 0.000 0.756 218 E HN 0.412 nan 8.360 nan 0.000 0.491 219 L N 0.911 121.794 121.223 -0.566 0.000 2.129 219 L HA -0.232 4.108 4.340 0.000 0.000 0.212 219 L C 1.990 178.871 176.870 0.020 0.000 1.087 219 L CA 1.444 56.237 54.840 -0.078 0.000 0.757 219 L CB -0.281 41.943 42.059 0.275 0.000 0.896 219 L HN 0.190 nan 8.230 nan 0.000 0.434 220 L N -1.543 119.687 121.223 0.012 0.000 2.012 220 L HA -0.294 4.046 4.340 0.000 0.000 0.210 220 L C 2.455 179.313 176.870 -0.020 0.000 1.073 220 L CA 1.426 56.282 54.840 0.026 0.000 0.748 220 L CB -0.493 41.581 42.059 0.024 0.000 0.891 220 L HN 0.321 nan 8.230 nan 0.000 0.431 221 Q N -0.760 118.992 119.800 -0.080 0.000 2.269 221 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 221 Q C 2.124 178.071 176.000 -0.088 0.000 0.946 221 Q CA 0.853 56.603 55.803 -0.089 0.000 0.877 221 Q CB 0.025 28.698 28.738 -0.110 0.000 0.963 221 Q HN 0.410 nan 8.270 nan 0.000 0.472 222 R N -1.393 119.045 120.500 -0.104 0.000 2.156 222 R HA 0.107 4.447 4.340 0.000 0.000 0.207 222 R C -0.116 176.229 176.300 0.075 0.000 1.040 222 R CA 0.415 56.481 56.100 -0.058 0.000 1.013 222 R CB 0.326 30.542 30.300 -0.140 0.000 0.931 222 R HN 0.097 nan 8.270 nan 0.000 0.465 223 Y N 3.345 123.623 120.300 -0.038 0.000 2.338 223 Y HA 0.345 4.895 4.550 0.000 0.000 0.328 223 Y C -2.504 173.380 175.900 -0.026 0.000 0.965 223 Y CA -3.361 54.740 58.100 0.002 0.000 1.208 223 Y CB 1.330 39.831 38.460 0.068 0.000 1.132 223 Y HN -0.111 nan 8.280 nan 0.000 0.469 224 P HA 0.209 nan 4.420 nan 0.000 0.271 224 P C 0.656 177.759 177.300 -0.328 0.000 1.218 224 P CA 1.250 64.186 63.100 -0.273 0.000 0.780 224 P CB 1.375 32.914 31.700 -0.268 0.000 0.901 225 G N 1.419 110.117 108.800 -0.171 0.000 2.234 225 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 225 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 225 G C 0.489 175.374 174.900 -0.026 0.000 0.987 225 G CA 0.195 45.218 45.100 -0.128 0.000 0.625 225 G HN 0.897 nan 8.290 nan 0.000 0.532 226 A N 0.518 123.369 122.820 0.052 0.000 2.565 226 A HA 0.497 4.817 4.320 0.000 0.000 0.237 226 A C 1.422 179.054 177.584 0.080 0.000 1.053 226 A CA 0.991 53.087 52.037 0.098 0.000 0.755 226 A CB -0.129 18.990 19.000 0.198 0.000 0.980 226 A HN 1.540 nan 8.150 nan 0.000 0.506 227 I N -0.287 120.349 120.570 0.111 0.000 4.147 227 I HA 0.597 4.767 4.170 0.000 0.000 0.329 227 I C 0.521 176.754 176.117 0.193 0.000 1.424 227 I CA 0.193 61.573 61.300 0.133 0.000 1.127 227 I CB -0.102 37.974 38.000 0.127 0.000 1.128 227 I HN 0.980 nan 8.210 nan 0.000 0.417 228 G N 0.182 109.135 108.800 0.255 0.000 2.317 228 G HA2 0.421 4.381 3.960 0.000 0.000 0.445 228 G HA3 0.421 4.381 3.960 0.000 0.000 0.445 228 G C -0.901 174.245 174.900 0.411 0.000 1.486 228 G CA -0.246 45.040 45.100 0.310 0.000 0.991 228 G HN 0.688 nan 8.290 nan 0.000 0.660 229 G N -0.479 108.534 108.800 0.355 0.000 2.579 229 G HA2 0.701 4.661 3.960 0.000 0.000 0.292 229 G HA3 0.701 4.661 3.960 0.000 0.000 0.292 229 G C -1.726 173.243 174.900 0.114 0.000 1.484 229 G CA -0.460 44.668 45.100 0.048 0.000 0.813 229 G HN 0.878 nan 8.290 nan 0.000 0.515 230 K N 0.473 120.773 120.400 -0.166 0.000 2.345 230 K HA 0.758 5.078 4.320 0.000 0.000 0.255 230 K C 0.380 177.023 176.600 0.073 0.000 0.934 230 K CA -0.389 55.938 56.287 0.066 0.000 0.801 230 K CB 1.498 34.096 32.500 0.163 0.000 1.137 230 K HN 0.849 nan 8.250 nan 0.000 0.424 231 T N -0.174 114.545 114.554 0.275 0.000 2.944 231 T HA 0.868 5.219 4.350 0.000 0.000 0.284 231 T C 0.212 175.021 174.700 0.181 0.000 1.010 231 T CA -0.753 61.529 62.100 0.304 0.000 1.025 231 T CB 1.647 70.694 68.868 0.297 0.000 1.079 231 T HN 0.551 nan 8.240 nan 0.000 0.516 232 G N -0.245 108.649 108.800 0.157 0.000 2.704 232 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 232 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 232 G C -2.340 172.638 174.900 0.130 0.000 1.421 232 G CA -0.923 44.249 45.100 0.119 0.000 0.870 232 G HN 0.966 nan 8.290 nan 0.000 0.492 233 Y N 0.632 120.922 120.300 -0.017 0.000 2.436 233 Y HA 0.626 5.176 4.550 0.000 0.000 0.327 233 Y C -0.477 175.407 175.900 -0.027 0.000 1.138 233 Y CA -0.249 57.819 58.100 -0.054 0.000 1.042 233 Y CB 1.910 40.316 38.460 -0.091 0.000 1.302 233 Y HN 1.032 nan 8.280 nan 0.000 0.439 234 T N 1.205 115.138 114.554 -1.035 0.000 2.841 234 T HA 0.242 4.592 4.350 0.000 0.000 0.296 234 T C 0.160 174.247 174.700 -1.022 0.000 1.166 234 T CA -0.567 61.039 62.100 -0.823 0.000 1.007 234 T CB 1.725 70.407 68.868 -0.311 0.000 1.253 234 T HN 0.652 nan 8.240 nan 0.000 0.511 235 N N 0.483 118.892 118.700 -0.485 0.000 2.149 235 N HA -0.077 4.664 4.740 0.000 0.000 0.188 235 N C 1.981 177.379 175.510 -0.187 0.000 1.019 235 N CA 2.076 54.978 53.050 -0.247 0.000 0.857 235 N CB -0.443 38.009 38.487 -0.058 0.000 0.997 235 N HN 0.754 nan 8.380 nan 0.000 0.426 236 A N -0.250 122.485 122.820 -0.143 0.000 1.898 236 A HA 0.280 4.600 4.320 0.000 0.000 0.214 236 A C 2.227 179.832 177.584 0.034 0.000 1.183 236 A CA 1.359 53.380 52.037 -0.027 0.000 0.622 236 A CB -0.892 18.104 19.000 -0.007 0.000 0.824 236 A HN 0.401 nan 8.150 nan 0.000 0.444 237 A N -1.232 121.548 122.820 -0.066 0.000 2.016 237 A HA 0.256 4.576 4.320 0.000 0.000 0.217 237 A C 1.271 178.831 177.584 -0.041 0.000 1.162 237 A CA 0.945 52.993 52.037 0.018 0.000 0.662 237 A CB -0.189 18.789 19.000 -0.038 0.000 0.812 237 A HN 0.561 nan 8.150 nan 0.000 0.450 238 R N -1.796 118.541 120.500 -0.272 0.000 3.923 238 R HA -0.158 4.182 4.340 0.000 0.000 0.435 238 R C -0.591 175.643 176.300 -0.109 0.000 0.241 238 R CA 1.304 57.264 56.100 -0.233 0.000 1.381 238 R CB -1.030 29.072 30.300 -0.331 0.000 1.052 238 R HN 0.430 nan 8.270 nan 0.000 0.540 239 K N 1.800 122.154 120.400 -0.076 0.000 2.249 239 K HA 0.269 4.589 4.320 0.000 0.000 0.280 239 K C -0.089 176.508 176.600 -0.005 0.000 1.033 239 K CA 0.341 56.504 56.287 -0.207 0.000 0.946 239 K CB 1.385 33.325 32.500 -0.934 0.000 1.005 239 K HN 0.557 nan 8.250 nan 0.000 0.469 240 T N -0.527 114.102 114.554 0.125 0.000 2.906 240 T HA 0.703 5.053 4.350 0.000 0.000 0.295 240 T C -1.035 173.908 174.700 0.405 0.000 1.075 240 T CA -0.869 61.415 62.100 0.306 0.000 1.005 240 T CB 1.059 70.031 68.868 0.173 0.000 1.136 240 T HN 0.495 nan 8.240 nan 0.000 0.498 241 F N 1.009 121.061 119.950 0.169 0.000 2.665 241 F HA 0.704 5.231 4.527 0.000 0.000 0.308 241 F C -2.080 173.706 175.800 -0.024 0.000 1.112 241 F CA -0.833 57.210 58.000 0.073 0.000 0.972 241 F CB 1.728 40.761 39.000 0.055 0.000 1.295 241 F HN 0.745 nan 8.300 nan 0.000 0.440 242 V N 4.264 123.532 119.914 -1.076 0.000 2.777 242 V HA 0.981 5.101 4.120 0.000 0.000 0.306 242 V C -0.976 174.175 176.094 -1.573 0.000 1.112 242 V CA 0.466 62.202 62.300 -0.940 0.000 0.917 242 V CB 1.460 32.990 31.823 -0.489 0.000 1.018 242 V HN 1.428 nan 8.190 nan 0.000 0.426 243 G N 3.839 111.966 108.800 -1.122 0.000 2.623 243 G HA2 0.934 4.894 3.960 0.000 0.000 0.290 243 G HA3 0.934 4.894 3.960 0.000 0.000 0.290 243 G C -1.287 173.607 174.900 -0.009 0.000 1.437 243 G CA -0.081 44.587 45.100 -0.721 0.000 0.798 243 G HN 1.602 nan 8.290 nan 0.000 0.488 244 A N -1.090 121.901 122.820 0.284 0.000 2.479 244 A HA 1.106 5.427 4.320 0.000 0.000 0.296 244 A C -0.184 177.459 177.584 0.098 0.000 1.121 244 A CA 0.038 52.302 52.037 0.378 0.000 0.743 244 A CB 1.737 21.001 19.000 0.441 0.000 1.323 244 A HN 2.502 nan 8.150 nan 0.000 0.415 245 A N -0.638 122.126 122.820 -0.093 0.000 2.609 245 A HA 0.958 5.278 4.320 0.000 0.000 0.291 245 A C -0.639 177.070 177.584 0.208 0.000 1.096 245 A CA -0.009 51.932 52.037 -0.160 0.000 0.684 245 A CB 1.105 19.663 19.000 -0.737 0.000 1.282 245 A HN 2.564 nan 8.150 nan 0.000 0.412 246 A N 0.466 123.384 122.820 0.162 0.000 2.414 246 A HA 0.911 5.231 4.320 0.000 0.000 0.306 246 A C -0.478 176.963 177.584 -0.239 0.000 1.054 246 A CA -0.542 51.571 52.037 0.126 0.000 0.724 246 A CB 1.375 20.412 19.000 0.062 0.000 1.267 246 A HN 1.227 nan 8.150 nan 0.000 0.418 247 R N 1.522 121.730 120.500 -0.486 0.000 2.522 247 R HA 0.495 4.835 4.340 0.000 0.000 0.283 247 R C 0.351 176.460 176.300 -0.319 0.000 1.074 247 R CA 0.290 56.013 56.100 -0.628 0.000 0.925 247 R CB 1.374 30.945 30.300 -1.215 0.000 1.205 247 R HN 2.238 nan 8.270 nan 0.000 0.436 248 G N 2.298 110.980 108.800 -0.197 0.000 2.395 248 G HA2 -0.207 3.754 3.960 0.000 0.000 0.300 248 G HA3 -0.207 3.754 3.960 0.000 0.000 0.300 248 G C 0.826 175.701 174.900 -0.042 0.000 0.998 248 G CA 0.896 45.934 45.100 -0.103 0.000 1.046 248 G HN 1.672 nan 8.290 nan 0.000 0.513 249 G N -1.470 107.316 108.800 -0.024 0.000 2.153 249 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 249 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 249 G C 0.312 175.250 174.900 0.062 0.000 0.994 249 G CA 1.248 46.359 45.100 0.018 0.000 0.698 249 G HN 1.338 nan 8.290 nan 0.000 0.521 250 R N -0.366 120.195 120.500 0.101 0.000 2.599 250 R HA 0.740 5.080 4.340 0.000 0.000 0.295 250 R C -0.184 176.319 176.300 0.338 0.000 0.963 250 R CA -0.934 55.297 56.100 0.218 0.000 0.883 250 R CB 0.897 31.375 30.300 0.297 0.000 1.171 250 R HN 0.241 nan 8.270 nan 0.000 0.450 251 R N 4.166 124.839 120.500 0.289 0.000 2.513 251 R HA 0.463 4.803 4.340 0.000 0.000 0.301 251 R C -1.010 175.428 176.300 0.230 0.000 0.968 251 R CA -0.611 55.661 56.100 0.288 0.000 0.872 251 R CB 1.722 32.138 30.300 0.194 0.000 1.177 251 R HN 0.379 nan 8.270 nan 0.000 0.444 252 L N 1.988 123.340 121.223 0.215 0.000 2.333 252 L HA 0.732 5.073 4.340 0.000 0.000 0.269 252 L C -0.721 176.331 176.870 0.303 0.000 1.010 252 L CA -1.294 53.643 54.840 0.162 0.000 0.818 252 L CB 2.125 44.194 42.059 0.016 0.000 1.306 252 L HN 0.274 nan 8.230 nan 0.000 0.430 253 V N 3.442 123.496 119.914 0.234 0.000 2.735 253 V HA 0.675 4.795 4.120 0.000 0.000 0.310 253 V C -0.707 175.432 176.094 0.075 0.000 1.061 253 V CA -0.469 61.963 62.300 0.219 0.000 0.913 253 V CB 2.119 34.061 31.823 0.198 0.000 1.005 253 V HN 0.642 nan 8.190 nan 0.000 0.428 254 I N 3.988 124.540 120.570 -0.030 0.000 2.934 254 I HA 1.053 5.223 4.170 0.000 0.000 0.306 254 I C -0.488 175.557 176.117 -0.120 0.000 1.110 254 I CA -0.680 60.538 61.300 -0.136 0.000 1.019 254 I CB 2.114 39.865 38.000 -0.414 0.000 1.227 254 I HN 0.802 nan 8.210 nan 0.000 0.434 259 G N 1.220 110.038 108.800 0.028 0.000 2.454 259 G HA2 0.672 4.632 3.960 0.000 0.000 0.329 259 G HA3 0.672 4.632 3.960 0.000 0.000 0.329 259 G C -1.509 173.310 174.900 -0.135 0.000 1.177 259 G CA -0.720 44.406 45.100 0.042 0.000 0.951 259 G HN 0.152 nan 8.290 nan 0.000 0.485 260 L N 0.867 122.023 121.223 -0.111 0.000 2.365 260 L HA 0.445 4.785 4.340 0.000 0.000 0.273 260 L C -0.421 176.391 176.870 -0.097 0.000 1.000 260 L CA -1.150 53.610 54.840 -0.134 0.000 0.819 260 L CB 2.428 44.416 42.059 -0.117 0.000 1.284 260 L HN 0.172 nan 8.230 nan 0.000 0.418 261 V N 3.159 122.993 119.914 -0.134 0.000 2.432 261 V HA 0.286 4.406 4.120 0.000 0.000 0.275 261 V C 0.195 176.244 176.094 -0.075 0.000 1.043 261 V CA -0.451 61.794 62.300 -0.091 0.000 0.925 261 V CB 1.381 33.130 31.823 -0.123 0.000 0.985 261 V HN 0.762 nan 8.190 nan 0.000 0.466 262 K N 3.435 123.806 120.400 -0.047 0.000 2.258 262 K HA 0.542 4.863 4.320 0.000 0.000 0.236 262 K C -0.454 176.128 176.600 -0.031 0.000 1.008 262 K CA -0.886 55.376 56.287 -0.041 0.000 0.869 262 K CB 1.360 33.841 32.500 -0.032 0.000 1.171 262 K HN 0.362 nan 8.250 nan 0.000 0.447 263 E N 0.434 120.618 120.200 -0.027 0.000 2.652 263 E HA 0.047 4.397 4.350 0.000 0.000 0.255 263 E C 0.713 177.306 176.600 -0.013 0.000 0.952 263 E CA 1.635 58.023 56.400 -0.019 0.000 0.947 263 E CB 0.076 29.766 29.700 -0.017 0.000 0.912 263 E HN 0.910 nan 8.360 nan 0.000 0.489 264 G N 2.189 110.984 108.800 -0.008 0.000 2.131 264 G HA2 -0.096 3.865 3.960 0.000 0.000 0.223 264 G HA3 -0.096 3.865 3.960 0.000 0.000 0.223 264 G C 0.725 175.623 174.900 -0.003 0.000 0.990 264 G CA 0.197 45.295 45.100 -0.004 0.000 0.671 264 G HN 1.103 nan 8.290 nan 0.000 0.521 265 G N -0.311 108.487 108.800 -0.004 0.000 2.668 265 G HA2 0.062 4.022 3.960 0.000 0.000 0.266 265 G HA3 0.062 4.022 3.960 0.000 0.000 0.266 265 G C -1.289 173.607 174.900 -0.007 0.000 1.328 265 G CA 0.317 45.416 45.100 -0.002 0.000 0.911 265 G HN 1.047 nan 8.290 nan 0.000 0.567 266 P HA 0.382 nan 4.420 nan 0.000 0.275 266 P C 0.779 178.077 177.300 -0.003 0.000 1.228 266 P CA 0.360 63.454 63.100 -0.009 0.000 0.786 266 P CB 0.647 32.326 31.700 -0.034 0.000 0.927 267 T N -0.799 113.760 114.554 0.009 0.000 2.726 267 T HA 0.065 4.416 4.350 0.000 0.000 0.294 267 T C 0.880 175.562 174.700 -0.029 0.000 1.013 267 T CA 0.068 62.161 62.100 -0.013 0.000 0.996 267 T CB -0.017 68.867 68.868 0.028 0.000 1.016 267 T HN 0.176 nan 8.240 nan 0.000 0.529 268 Y N -0.248 119.808 120.300 -0.408 0.000 2.207 268 Y HA -0.012 4.539 4.550 0.000 0.000 0.287 268 Y C 2.213 177.790 175.900 -0.539 0.000 1.156 268 Y CA 0.395 58.170 58.100 -0.543 0.000 1.182 268 Y CB -0.826 37.203 38.460 -0.718 0.000 0.979 268 Y HN 0.718 nan 8.280 nan 0.000 0.521 269 W N 0.272 121.526 121.300 -0.077 0.000 2.358 269 W HA -0.203 4.457 4.660 0.000 0.000 0.303 269 W C 2.107 178.551 176.519 -0.125 0.000 1.208 269 W CA 0.695 57.962 57.345 -0.130 0.000 1.274 269 W CB -0.484 28.939 29.460 -0.061 0.000 1.138 269 W HN -0.044 nan 8.180 nan 0.000 0.515 270 D N 0.119 120.585 120.400 0.110 0.000 2.087 270 D HA -0.265 4.376 4.640 0.000 0.000 0.192 270 D C 1.942 178.184 176.300 -0.096 0.000 0.993 270 D CA 1.800 55.813 54.000 0.021 0.000 0.828 270 D CB -0.972 39.833 40.800 0.009 0.000 0.968 270 D HN 0.295 nan 8.370 nan 0.000 0.448 271 Q N 0.392 120.078 119.800 -0.191 0.000 2.170 271 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 271 Q C 1.959 177.717 176.000 -0.403 0.000 0.976 271 Q CA 1.544 57.154 55.803 -0.322 0.000 0.858 271 Q CB -0.023 28.466 28.738 -0.416 0.000 0.907 271 Q HN 0.213 nan 8.270 nan 0.000 0.433 272 A N 0.585 123.170 122.820 -0.392 0.000 1.898 272 A HA -0.045 4.275 4.320 0.000 0.000 0.216 272 A C 2.274 179.642 177.584 -0.360 0.000 1.181 272 A CA 1.469 53.234 52.037 -0.453 0.000 0.620 272 A CB -0.934 17.829 19.000 -0.394 0.000 0.819 272 A HN 0.546 nan 8.150 nan 0.000 0.442 273 A N -0.428 122.266 122.820 -0.210 0.000 1.930 273 A HA -0.087 4.234 4.320 0.000 0.000 0.217 273 A C 2.449 179.985 177.584 -0.081 0.000 1.175 273 A CA 2.457 54.361 52.037 -0.222 0.000 0.627 273 A CB -1.269 17.746 19.000 0.025 0.000 0.815 273 A HN 0.754 nan 8.150 nan 0.000 0.443 274 T N -1.376 113.111 114.554 -0.110 0.000 2.857 274 T HA -0.039 4.311 4.350 0.000 0.000 0.266 274 T C 1.850 176.483 174.700 -0.113 0.000 1.048 274 T CA 1.341 63.397 62.100 -0.074 0.000 1.139 274 T CB -0.544 68.258 68.868 -0.110 0.000 0.874 274 T HN 0.312 nan 8.240 nan 0.000 0.455 275 L N -0.863 120.173 121.223 -0.312 0.000 2.017 275 L HA 0.051 4.391 4.340 0.000 0.000 0.208 275 L C 2.663 179.441 176.870 -0.154 0.000 1.073 275 L CA 1.434 56.057 54.840 -0.361 0.000 0.745 275 L CB -0.734 40.946 42.059 -0.631 0.000 0.894 275 L HN 0.176 nan 8.230 nan 0.000 0.432 276 F N 0.569 120.432 119.950 -0.146 0.000 2.102 276 F HA -0.217 4.310 4.527 0.000 0.000 0.298 276 F C 2.422 178.283 175.800 0.102 0.000 1.105 276 F CA 1.309 59.237 58.000 -0.121 0.000 1.239 276 F CB -0.681 38.218 39.000 -0.168 0.000 0.991 276 F HN 0.108 nan 8.300 nan 0.000 0.474 277 D N -1.237 119.398 120.400 0.393 0.000 2.144 277 D HA -0.233 4.407 4.640 0.000 0.000 0.199 277 D C 2.004 178.474 176.300 0.283 0.000 0.984 277 D CA 1.033 55.274 54.000 0.401 0.000 0.834 277 D CB -0.636 40.360 40.800 0.326 0.000 0.955 277 D HN 0.424 nan 8.370 nan 0.000 0.465 278 W N 1.638 122.969 121.300 0.051 0.000 2.381 278 W HA -0.065 4.595 4.660 0.000 0.000 0.301 278 W C 2.309 178.840 176.519 0.020 0.000 1.205 278 W CA 2.131 59.484 57.345 0.012 0.000 1.285 278 W CB -0.496 28.926 29.460 -0.062 0.000 1.133 278 W HN -0.033 nan 8.180 nan 0.000 0.521 279 G N -0.282 108.620 108.800 0.171 0.000 2.418 279 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 279 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 279 G C 1.236 176.030 174.900 -0.178 0.000 1.158 279 G CA 0.942 45.999 45.100 -0.073 0.000 0.771 279 G HN 0.257 nan 8.290 nan 0.000 0.545 280 F N 1.456 121.432 119.950 0.043 0.000 2.456 280 F HA 0.273 4.800 4.527 0.000 0.000 0.298 280 F C 2.782 178.541 175.800 -0.068 0.000 1.104 280 F CA 0.196 58.210 58.000 0.023 0.000 1.435 280 F CB -0.151 38.905 39.000 0.094 0.000 1.078 280 F HN 0.241 nan 8.300 nan 0.000 0.546 281 A N -0.290 122.545 122.820 0.024 0.000 2.016 281 A HA 0.046 4.366 4.320 0.000 0.000 0.217 281 A C 1.031 178.482 177.584 -0.223 0.000 1.162 281 A CA 0.052 52.038 52.037 -0.084 0.000 0.662 281 A CB -0.741 18.193 19.000 -0.110 0.000 0.812 281 A HN 0.158 nan 8.150 nan 0.000 0.450 282 L N 1.003 121.972 121.223 -0.424 0.000 2.499 282 L HA 0.086 4.426 4.340 0.000 0.000 0.273 282 L C 0.373 177.117 176.870 -0.209 0.000 1.195 282 L CA -0.225 54.325 54.840 -0.483 0.000 0.882 282 L CB -0.302 41.304 42.059 -0.755 0.000 1.133 282 L HN 0.389 nan 8.230 nan 0.000 0.483 283 N N 6.935 125.546 118.700 -0.148 0.000 2.182 283 N HA -0.089 4.651 4.740 0.000 0.000 0.283 283 N C -1.762 173.722 175.510 -0.044 0.000 1.380 283 N CA -0.725 52.284 53.050 -0.068 0.000 0.874 283 N CB 0.542 39.002 38.487 -0.044 0.000 1.190 283 N HN 0.443 nan 8.380 nan 0.000 0.494 284 P HA -0.182 nan 4.420 nan 0.000 0.217 284 P C 0.521 177.831 177.300 0.016 0.000 1.148 284 P CA 1.481 64.589 63.100 0.012 0.000 0.828 284 P CB 0.179 31.895 31.700 0.026 0.000 0.783 285 Q N -1.153 118.654 119.800 0.011 0.000 2.444 285 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 285 Q C 0.575 176.587 176.000 0.020 0.000 0.948 285 Q CA -0.041 55.773 55.803 0.017 0.000 0.946 285 Q CB 0.015 28.761 28.738 0.014 0.000 1.027 285 Q HN 0.163 nan 8.270 nan 0.000 0.513 286 A N 1.089 123.919 122.820 0.016 0.000 2.317 286 A HA 0.612 4.932 4.320 0.000 0.000 0.327 286 A C -0.167 177.447 177.584 0.049 0.000 1.178 286 A CA -0.420 51.634 52.037 0.028 0.000 0.817 286 A CB 0.948 19.960 19.000 0.020 0.000 1.189 286 A HN 0.175 nan 8.150 nan 0.000 0.489 287 S N -0.017 115.720 115.700 0.062 0.000 2.625 287 S HA 0.593 5.063 4.470 0.000 0.000 0.271 287 S C 0.102 174.751 174.600 0.081 0.000 1.161 287 S CA 0.088 58.337 58.200 0.082 0.000 0.820 287 S CB 1.139 64.382 63.200 0.070 0.000 1.137 287 S HN 1.819 nan 8.310 nan 0.000 0.470 288 V N -2.616 117.351 119.914 0.087 0.000 3.502 288 V HA 0.760 4.880 4.120 0.000 0.000 0.288 288 V C 0.642 176.767 176.094 0.052 0.000 1.461 288 V CA 0.743 63.085 62.300 0.070 0.000 1.029 288 V CB -0.117 31.752 31.823 0.076 0.000 0.843 288 V HN 1.521 nan 8.190 nan 0.000 0.438 289 G N -0.616 108.219 108.800 0.057 0.000 2.451 289 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 289 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 289 G C -1.532 173.404 174.900 0.060 0.000 1.427 289 G CA -0.083 45.048 45.100 0.050 0.000 0.792 289 G HN 0.178 nan 8.290 nan 0.000 0.498 290 S N -0.611 115.125 115.700 0.061 0.000 2.501 290 S HA 0.935 5.405 4.470 0.000 0.000 0.301 290 S C -0.246 174.414 174.600 0.101 0.000 1.096 290 S CA -0.334 57.907 58.200 0.068 0.000 1.063 290 S CB 1.159 64.391 63.200 0.054 0.000 1.042 290 S HN 1.119 nan 8.310 nan 0.000 0.494 291 L N 0.000 121.279 121.223 0.093 0.000 2.949 291 L HA 0.000 4.340 4.340 0.000 0.000 0.249 291 L CA 0.000 54.903 54.840 0.105 0.000 0.813 291 L CB 0.000 42.253 42.059 0.323 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502