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 2uuy_1_A DATA FIRST_RESID 21 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.094 176.117 -0.039 0.000 1.063 21 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 21 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 22 V N 4.224 124.129 119.914 -0.015 0.000 2.427 22 V HA 0.704 4.827 4.120 0.005 0.000 0.286 22 V C 1.131 177.215 176.094 -0.016 0.000 1.034 22 V CA 0.594 62.882 62.300 -0.020 0.000 0.893 22 V CB 1.365 33.183 31.823 -0.008 0.000 0.982 22 V HN 1.138 nan 8.190 nan 0.000 0.452 23 G N 3.493 112.278 108.800 -0.025 0.000 2.143 23 G HA2 -0.146 3.817 3.960 0.005 0.000 0.248 23 G HA3 -0.146 3.817 3.960 0.005 0.000 0.248 23 G C 0.455 175.353 174.900 -0.003 0.000 0.991 23 G CA 0.287 45.370 45.100 -0.027 0.000 0.689 23 G HN 1.296 nan 8.290 nan 0.000 0.522 24 G N -0.762 108.034 108.800 -0.007 0.000 2.890 24 G HA2 0.927 4.890 3.960 0.005 0.000 0.189 24 G HA3 0.927 4.890 3.960 0.005 0.000 0.189 24 G C -0.347 174.581 174.900 0.046 0.000 1.342 24 G CA -0.289 44.814 45.100 0.005 0.000 1.026 24 G HN 1.364 nan 8.290 nan 0.000 0.579 25 Y N -3.395 116.881 120.300 -0.040 0.000 2.728 25 Y HA 0.689 5.243 4.550 0.005 0.000 0.330 25 Y C -0.360 175.510 175.900 -0.051 0.000 1.234 25 Y CA -1.312 56.764 58.100 -0.039 0.000 1.070 25 Y CB 0.595 39.035 38.460 -0.032 0.000 1.300 25 Y HN 0.412 nan 8.280 nan 0.000 0.467 26 T N 1.489 116.086 114.554 0.072 0.000 2.737 26 T HA 0.142 4.495 4.350 0.005 0.000 0.296 26 T C 0.713 175.435 174.700 0.036 0.000 0.922 26 T CA -0.314 61.781 62.100 -0.009 0.000 1.079 26 T CB 0.350 69.242 68.868 0.040 0.000 0.892 26 T HN 0.868 nan 8.240 nan 0.000 0.514 27 c N 2.731 121.254 118.600 -0.128 0.000 2.413 27 c HA 0.323 4.896 4.570 0.005 0.000 0.276 27 c C 1.697 175.800 174.090 0.022 0.000 1.236 27 c CA 0.494 56.785 56.329 -0.064 0.000 1.735 27 c CB -1.595 40.806 42.510 -0.181 0.000 2.031 27 c HN 1.232 nan 8.230 nan 0.000 0.474 28 G N -0.725 108.069 108.800 -0.009 0.000 2.906 28 G HA2 0.410 4.373 3.960 0.005 0.000 0.686 28 G HA3 0.410 4.373 3.960 0.005 0.000 0.686 28 G C -0.501 174.389 174.900 -0.017 0.000 1.170 28 G CA -0.482 44.620 45.100 0.004 0.000 0.775 28 G HN 1.040 nan 8.290 nan 0.000 0.630 29 A N 1.490 124.309 122.820 -0.002 0.000 2.545 29 A HA 0.536 4.860 4.320 0.005 0.000 0.253 29 A C 1.387 178.964 177.584 -0.011 0.000 1.074 29 A CA 1.228 53.266 52.037 0.002 0.000 0.760 29 A CB -0.579 18.430 19.000 0.015 0.000 1.005 29 A HN 2.171 nan 8.150 nan 0.000 0.506 30 N N 0.263 118.950 118.700 -0.022 0.000 2.753 30 N HA -0.245 4.498 4.740 0.005 0.000 0.251 30 N C 0.847 176.324 175.510 -0.055 0.000 1.097 30 N CA 1.339 54.367 53.050 -0.037 0.000 0.786 30 N CB -1.604 36.873 38.487 -0.016 0.000 1.137 30 N HN 0.971 nan 8.380 nan 0.000 0.566 31 T N -3.865 110.650 114.554 -0.065 0.000 3.085 31 T HA 0.145 4.498 4.350 0.005 0.000 0.263 31 T C 0.619 175.252 174.700 -0.111 0.000 1.127 31 T CA 0.621 62.686 62.100 -0.057 0.000 1.103 31 T CB 0.323 69.173 68.868 -0.029 0.000 0.921 31 T HN 0.069 nan 8.240 nan 0.000 0.510 32 V N 3.556 123.335 119.914 -0.226 0.000 2.233 32 V HA 0.307 4.430 4.120 0.005 0.000 0.261 32 V C -1.696 174.058 176.094 -0.565 0.000 1.076 32 V CA -1.606 60.393 62.300 -0.502 0.000 1.001 32 V CB 0.966 32.467 31.823 -0.536 0.000 1.206 32 V HN 0.226 nan 8.190 nan 0.000 0.468 33 P HA -0.084 nan 4.420 nan 0.000 0.237 33 P C 0.953 178.207 177.300 -0.078 0.000 1.178 33 P CA 0.822 63.840 63.100 -0.137 0.000 0.766 33 P CB 0.049 31.741 31.700 -0.013 0.000 0.876 34 Y N -1.329 118.981 120.300 0.017 0.000 2.511 34 Y HA 0.355 4.909 4.550 0.007 0.000 0.279 34 Y C 1.151 177.073 175.900 0.037 0.000 1.157 34 Y CA -0.989 57.127 58.100 0.027 0.000 1.300 34 Y CB -1.238 37.238 38.460 0.026 0.000 1.052 34 Y HN -0.158 nan 8.280 nan 0.000 0.529 35 Q N 2.059 121.707 119.800 -0.254 0.000 2.297 35 Q HA 0.408 4.751 4.340 0.005 0.000 0.267 35 Q C -1.143 174.913 176.000 0.093 0.000 1.006 35 Q CA -0.199 55.554 55.803 -0.084 0.000 0.896 35 Q CB 1.180 29.759 28.738 -0.264 0.000 1.186 35 Q HN 0.287 nan 8.270 nan 0.000 0.392 36 V N 3.398 123.413 119.914 0.168 0.000 2.919 36 V HA 0.645 4.768 4.120 0.005 0.000 0.316 36 V C -0.923 175.332 176.094 0.269 0.000 1.077 36 V CA -0.515 61.887 62.300 0.170 0.000 0.977 36 V CB 2.413 34.279 31.823 0.071 0.000 1.039 36 V HN 0.885 nan 8.190 nan 0.000 0.441 37 S N 4.731 120.496 115.700 0.109 0.000 2.451 37 S HA 0.642 5.115 4.470 0.005 0.000 0.301 37 S C -0.890 173.633 174.600 -0.128 0.000 1.116 37 S CA -0.661 57.553 58.200 0.023 0.000 1.093 37 S CB 0.597 63.623 63.200 -0.290 0.000 1.017 37 S HN 0.557 nan 8.310 nan 0.000 0.482 38 L N 5.228 126.252 121.223 -0.332 0.000 2.276 38 L HA 0.517 4.861 4.340 0.005 0.000 0.286 38 L C 0.388 176.905 176.870 -0.587 0.000 1.061 38 L CA -0.646 53.888 54.840 -0.510 0.000 0.807 38 L CB 0.881 42.446 42.059 -0.824 0.000 1.177 38 L HN 0.626 nan 8.230 nan 0.000 0.429 39 N N 1.446 120.044 118.700 -0.170 0.000 2.296 39 N HA 0.229 4.972 4.740 0.005 0.000 0.294 39 N C -1.071 174.470 175.510 0.051 0.000 1.033 39 N CA -0.125 52.894 53.050 -0.052 0.000 0.839 39 N CB 2.272 40.735 38.487 -0.040 0.000 1.395 39 N HN 0.441 nan 8.380 nan 0.000 0.479 40 S N 1.973 117.616 115.700 -0.095 0.000 2.617 40 S HA 0.435 4.908 4.470 0.005 0.000 0.237 40 S C 0.724 175.215 174.600 -0.181 0.000 1.142 40 S CA 0.326 58.403 58.200 -0.206 0.000 1.167 40 S CB -0.843 62.095 63.200 -0.436 0.000 1.068 40 S HN 0.924 nan 8.310 nan 0.000 0.470 41 G N 1.423 110.184 108.800 -0.064 0.000 2.213 41 G HA2 -0.194 3.769 3.960 0.005 0.000 0.236 41 G HA3 -0.194 3.769 3.960 0.005 0.000 0.236 41 G C -0.226 174.789 174.900 0.192 0.000 0.991 41 G CA 0.463 45.604 45.100 0.068 0.000 0.629 41 G HN 1.253 nan 8.290 nan 0.000 0.517 42 Y N -2.391 117.935 120.300 0.043 0.000 2.641 42 Y HA 0.706 5.257 4.550 0.002 0.000 0.333 42 Y C -0.456 175.506 175.900 0.103 0.000 1.174 42 Y CA -1.294 56.835 58.100 0.048 0.000 1.057 42 Y CB 0.250 38.721 38.460 0.019 0.000 1.322 42 Y HN 0.417 nan 8.280 nan 0.000 0.457 43 H N 2.617 121.717 119.070 0.050 0.000 2.848 43 H HA 0.298 4.857 4.556 0.005 0.000 0.317 43 H C -0.122 175.248 175.328 0.069 0.000 1.046 43 H CA 0.259 56.268 56.048 -0.066 0.000 1.470 43 H CB 0.547 30.235 29.762 -0.124 0.000 1.483 43 H HN 0.669 nan 8.280 nan 0.000 0.548 44 F N 1.152 120.692 119.950 -0.683 0.000 2.789 44 F HA 0.441 4.970 4.527 0.003 0.000 0.320 44 F C -0.401 175.188 175.800 -0.351 0.000 1.079 44 F CA -0.647 57.135 58.000 -0.363 0.000 1.205 44 F CB 0.132 38.950 39.000 -0.303 0.000 1.046 44 F HN 0.441 nan 8.300 nan 0.000 0.586 45 c N 0.545 118.437 118.600 -1.180 0.000 3.312 45 c HA 0.752 5.325 4.570 0.005 0.000 0.332 45 c C 0.626 174.452 174.090 -0.439 0.000 1.340 45 c CA -0.582 55.390 56.329 -0.596 0.000 1.265 45 c CB 1.151 43.353 42.510 -0.514 0.000 1.563 45 c HN 0.687 nan 8.230 nan 0.000 0.471 46 G N -0.136 108.637 108.800 -0.045 0.000 2.613 46 G HA2 0.831 4.794 3.960 0.005 0.000 0.303 46 G HA3 0.831 4.794 3.960 0.005 0.000 0.303 46 G C -0.274 174.637 174.900 0.019 0.000 1.312 46 G CA 0.174 45.338 45.100 0.107 0.000 1.036 46 G HN 1.438 nan 8.290 nan 0.000 0.513 47 G N -1.963 106.887 108.800 0.084 0.000 2.559 47 G HA2 0.517 4.480 3.960 0.005 0.000 0.291 47 G HA3 0.517 4.480 3.960 0.005 0.000 0.291 47 G C -1.442 173.537 174.900 0.132 0.000 1.424 47 G CA -0.292 44.856 45.100 0.080 0.000 0.786 47 G HN 0.858 nan 8.290 nan 0.000 0.485 48 S N -0.495 115.291 115.700 0.144 0.000 2.594 48 S HA 0.481 4.954 4.470 0.005 0.000 0.296 48 S C -0.749 173.951 174.600 0.167 0.000 1.124 48 S CA -0.476 57.842 58.200 0.197 0.000 1.011 48 S CB 1.638 64.948 63.200 0.183 0.000 1.016 48 S HN 0.731 nan 8.310 nan 0.000 0.485 49 L N 5.116 126.449 121.223 0.184 0.000 2.361 49 L HA 0.404 4.747 4.340 0.005 0.000 0.278 49 L C 0.633 177.585 176.870 0.136 0.000 1.113 49 L CA 0.348 55.278 54.840 0.149 0.000 0.849 49 L CB 0.079 42.218 42.059 0.134 0.000 1.155 49 L HN 0.815 nan 8.230 nan 0.000 0.452 50 I N 0.970 121.620 120.570 0.132 0.000 4.070 50 I HA 0.430 4.604 4.170 0.005 0.000 0.328 50 I C -0.061 176.114 176.117 0.098 0.000 1.298 50 I CA -0.156 61.202 61.300 0.097 0.000 1.173 50 I CB -0.013 38.035 38.000 0.081 0.000 1.051 50 I HN 0.691 nan 8.210 nan 0.000 0.409 51 N N -0.323 118.459 118.700 0.136 0.000 3.308 51 N HA 0.123 4.866 4.740 0.005 0.000 0.276 51 N C 0.393 175.976 175.510 0.122 0.000 1.533 51 N CA -0.105 53.019 53.050 0.123 0.000 0.878 51 N CB 0.471 39.038 38.487 0.134 0.000 1.566 51 N HN -0.095 nan 8.380 nan 0.000 0.546 52 S N -1.950 113.806 115.700 0.094 0.000 2.507 52 S HA -0.090 4.383 4.470 0.005 0.000 0.235 52 S C 0.683 175.301 174.600 0.030 0.000 0.988 52 S CA 0.835 59.069 58.200 0.056 0.000 0.944 52 S CB -0.362 62.862 63.200 0.040 0.000 0.762 52 S HN 0.539 nan 8.310 nan 0.000 0.526 53 Q N -1.034 118.799 119.800 0.054 0.000 2.280 53 Q HA 0.301 4.644 4.340 0.005 0.000 0.228 53 Q C -1.074 174.725 176.000 -0.334 0.000 0.857 53 Q CA 0.215 55.944 55.803 -0.124 0.000 0.939 53 Q CB 0.608 29.296 28.738 -0.083 0.000 1.114 53 Q HN 0.689 nan 8.270 nan 0.000 0.514 54 W N -0.019 121.282 121.300 0.002 0.000 2.998 54 W HA 0.509 5.173 4.660 0.006 0.000 0.335 54 W C -0.802 175.726 176.519 0.016 0.000 1.110 54 W CA -0.596 56.750 57.345 0.002 0.000 1.230 54 W CB 1.468 30.921 29.460 -0.013 0.000 1.405 54 W HN -0.430 nan 8.180 nan 0.000 0.493 55 V N 3.407 123.484 119.914 0.272 0.000 2.555 55 V HA 0.524 4.648 4.120 0.005 0.000 0.302 55 V C -0.506 175.712 176.094 0.207 0.000 1.038 55 V CA -1.113 61.299 62.300 0.186 0.000 0.887 55 V CB 1.791 33.676 31.823 0.103 0.000 0.991 55 V HN 0.287 nan 8.190 nan 0.000 0.434 56 V N 3.619 123.631 119.914 0.163 0.000 2.439 56 V HA 0.692 4.815 4.120 0.005 0.000 0.282 56 V C 0.253 176.411 176.094 0.106 0.000 1.039 56 V CA 0.309 62.697 62.300 0.146 0.000 0.913 56 V CB 1.575 33.477 31.823 0.133 0.000 0.983 56 V HN 0.987 nan 8.190 nan 0.000 0.460 57 S N 3.028 118.778 115.700 0.083 0.000 2.903 57 S HA 0.871 5.344 4.470 0.005 0.000 0.314 57 S C -0.621 173.963 174.600 -0.027 0.000 1.177 57 S CA 0.047 58.260 58.200 0.022 0.000 0.859 57 S CB 1.720 64.918 63.200 -0.003 0.000 1.265 57 S HN 1.074 nan 8.310 nan 0.000 0.584 58 A N 0.652 123.400 122.820 -0.119 0.000 2.309 58 A HA 0.738 5.061 4.320 0.005 0.000 0.298 58 A C 1.170 178.571 177.584 -0.304 0.000 1.165 58 A CA 0.144 52.042 52.037 -0.231 0.000 0.821 58 A CB 0.422 19.180 19.000 -0.403 0.000 1.102 58 A HN 1.335 nan 8.150 nan 0.000 0.500 59 A N 1.305 123.898 122.820 -0.378 0.000 1.978 59 A HA -0.184 4.139 4.320 0.005 0.000 0.220 59 A C 1.756 179.025 177.584 -0.525 0.000 1.170 59 A CA 1.852 53.547 52.037 -0.570 0.000 0.636 59 A CB -1.028 17.300 19.000 -1.120 0.000 0.810 59 A HN 1.091 nan 8.150 nan 0.000 0.448 60 H N -2.180 116.687 119.070 -0.339 0.000 2.546 60 H HA -0.020 4.539 4.556 0.005 0.000 0.277 60 H C 1.390 176.762 175.328 0.073 0.000 1.004 60 H CA 1.208 57.236 56.048 -0.033 0.000 1.231 60 H CB -0.633 29.193 29.762 0.106 0.000 1.382 60 H HN 0.417 nan 8.280 nan 0.000 0.580 61 c N 0.928 119.382 118.600 -0.242 0.000 2.576 61 c HA 0.056 4.629 4.570 0.005 0.000 0.267 61 c C 0.910 175.088 174.090 0.147 0.000 1.364 61 c CA -0.657 55.692 56.329 0.034 0.000 1.723 61 c CB -2.212 40.278 42.510 -0.034 0.000 1.778 61 c HN 0.540 nan 8.230 nan 0.000 0.572 62 Y N 4.026 124.322 120.300 -0.007 0.000 2.712 62 Y HA 0.260 4.815 4.550 0.007 0.000 0.333 62 Y C 0.600 176.490 175.900 -0.017 0.000 1.225 62 Y CA 0.747 58.851 58.100 0.007 0.000 1.499 62 Y CB 0.079 38.533 38.460 -0.010 0.000 1.288 62 Y HN 0.476 nan 8.280 nan 0.000 0.575 63 K N 2.180 122.057 120.400 -0.872 0.000 2.615 63 K HA 0.526 4.849 4.320 0.005 0.000 0.291 63 K C -1.359 174.777 176.600 -0.774 0.000 1.017 63 K CA -1.011 54.855 56.287 -0.701 0.000 0.882 63 K CB 0.876 33.066 32.500 -0.517 0.000 1.522 63 K HN 0.434 nan 8.250 nan 0.000 0.412 64 S N -0.364 115.072 115.700 -0.439 0.000 2.580 64 S HA 0.490 4.963 4.470 0.005 0.000 0.274 64 S C 0.420 174.876 174.600 -0.240 0.000 1.329 64 S CA 0.798 58.833 58.200 -0.274 0.000 1.036 64 S CB 0.751 63.871 63.200 -0.134 0.000 0.919 64 S HN 1.112 nan 8.310 nan 0.000 0.515 65 G N 2.276 110.977 108.800 -0.165 0.000 2.401 65 G HA2 -0.192 3.771 3.960 0.005 0.000 0.283 65 G HA3 -0.192 3.771 3.960 0.005 0.000 0.283 65 G C -0.336 174.498 174.900 -0.111 0.000 1.117 65 G CA -0.499 44.528 45.100 -0.121 0.000 1.051 65 G HN 0.618 nan 8.290 nan 0.000 0.510 66 I N 0.171 120.695 120.570 -0.077 0.000 2.359 66 I HA 0.388 4.561 4.170 0.005 0.000 0.294 66 I C 0.496 176.611 176.117 -0.003 0.000 0.987 66 I CA -0.555 60.745 61.300 0.000 0.000 1.225 66 I CB 1.822 39.843 38.000 0.035 0.000 1.366 66 I HN 0.332 nan 8.210 nan 0.000 0.466 67 Q N 5.675 125.483 119.800 0.012 0.000 2.322 67 Q HA 0.467 4.810 4.340 0.005 0.000 0.265 67 Q C -1.454 174.543 176.000 -0.005 0.000 0.985 67 Q CA -0.710 55.100 55.803 0.011 0.000 0.849 67 Q CB 2.143 30.902 28.738 0.035 0.000 1.274 67 Q HN 0.494 nan 8.270 nan 0.000 0.449 68 V N 4.875 124.780 119.914 -0.015 0.000 2.498 68 V HA 0.383 4.506 4.120 0.005 0.000 0.279 68 V C -0.080 175.982 176.094 -0.055 0.000 1.048 68 V CA -0.268 62.007 62.300 -0.042 0.000 0.967 68 V CB 1.133 32.932 31.823 -0.039 0.000 0.988 68 V HN 0.727 nan 8.190 nan 0.000 0.473 69 R N 5.048 125.489 120.500 -0.098 0.000 2.320 69 R HA 0.606 4.949 4.340 0.005 0.000 0.319 69 R C -1.371 174.824 176.300 -0.176 0.000 0.969 69 R CA -0.625 55.354 56.100 -0.200 0.000 0.857 69 R CB 1.285 31.453 30.300 -0.220 0.000 1.160 69 R HN 0.510 nan 8.270 nan 0.000 0.491 70 L N 0.480 121.586 121.223 -0.195 0.000 2.352 70 L HA 0.542 4.886 4.340 0.005 0.000 0.269 70 L C 1.399 178.182 176.870 -0.145 0.000 1.034 70 L CA 0.002 54.774 54.840 -0.113 0.000 0.806 70 L CB 1.439 43.449 42.059 -0.081 0.000 1.244 70 L HN 0.837 nan 8.230 nan 0.000 0.447 71 G N -0.499 108.261 108.800 -0.066 0.000 2.153 71 G HA2 -0.208 3.755 3.960 0.005 0.000 0.252 71 G HA3 -0.208 3.755 3.960 0.005 0.000 0.252 71 G C 0.203 175.075 174.900 -0.047 0.000 0.994 71 G CA -0.224 44.839 45.100 -0.061 0.000 0.698 71 G HN 0.503 nan 8.290 nan 0.000 0.521 72 E N -0.307 119.892 120.200 -0.003 0.000 2.343 72 E HA 0.410 4.763 4.350 0.005 0.000 0.269 72 E C 0.753 177.483 176.600 0.217 0.000 1.047 72 E CA -0.019 56.403 56.400 0.036 0.000 0.874 72 E CB 1.650 31.294 29.700 -0.092 0.000 1.033 72 E HN 0.312 nan 8.360 nan 0.000 0.409 73 D N 0.845 121.349 120.400 0.174 0.000 3.136 73 D HA -0.068 4.576 4.640 0.005 0.000 0.254 73 D C 0.001 176.480 176.300 0.298 0.000 1.563 73 D CA -0.069 54.076 54.000 0.242 0.000 1.225 73 D CB 0.225 41.091 40.800 0.110 0.000 1.079 73 D HN 0.222 nan 8.370 nan 0.000 0.314 74 N N 1.162 119.948 118.700 0.143 0.000 2.399 74 N HA 0.050 4.793 4.740 0.005 0.000 0.259 74 N C 1.093 176.595 175.510 -0.013 0.000 1.160 74 N CA -0.014 53.094 53.050 0.096 0.000 0.946 74 N CB 0.392 38.916 38.487 0.062 0.000 1.156 74 N HN 0.430 nan 8.380 nan 0.000 0.489 75 I N 0.533 121.012 120.570 -0.152 0.000 3.291 75 I HA 0.030 4.204 4.170 0.005 0.000 0.279 75 I C 0.259 176.290 176.117 -0.143 0.000 1.294 75 I CA 0.713 61.821 61.300 -0.320 0.000 1.428 75 I CB -0.178 37.373 38.000 -0.748 0.000 1.070 75 I HN 0.295 nan 8.210 nan 0.000 0.478 76 N N 0.066 118.729 118.700 -0.062 0.000 2.205 76 N HA 0.279 5.022 4.740 0.005 0.000 0.201 76 N C -0.694 174.821 175.510 0.009 0.000 1.128 76 N CA -0.109 52.933 53.050 -0.015 0.000 0.867 76 N CB 1.378 39.865 38.487 0.002 0.000 0.996 76 N HN 0.099 nan 8.380 nan 0.000 0.503 77 V N 1.193 121.117 119.914 0.015 0.000 2.686 77 V HA 0.257 4.380 4.120 0.005 0.000 0.306 77 V C -0.191 175.931 176.094 0.046 0.000 1.065 77 V CA -0.962 61.356 62.300 0.030 0.000 0.894 77 V CB 2.431 34.271 31.823 0.029 0.000 1.004 77 V HN -0.244 nan 8.190 nan 0.000 0.424 78 V N 4.245 124.196 119.914 0.063 0.000 2.421 78 V HA 0.154 4.277 4.120 0.005 0.000 0.271 78 V C 1.003 177.134 176.094 0.062 0.000 1.031 78 V CA 0.441 62.796 62.300 0.092 0.000 1.032 78 V CB 0.550 32.438 31.823 0.107 0.000 1.009 78 V HN 1.030 nan 8.190 nan 0.000 0.477 79 E N 3.422 123.653 120.200 0.052 0.000 2.489 79 E HA 0.281 4.634 4.350 0.005 0.000 0.204 79 E C 1.591 178.210 176.600 0.033 0.000 1.006 79 E CA 0.593 57.014 56.400 0.036 0.000 0.936 79 E CB 0.839 30.557 29.700 0.029 0.000 1.002 79 E HN 1.025 nan 8.360 nan 0.000 0.488 80 G N 1.693 110.517 108.800 0.040 0.000 2.201 80 G HA2 -0.247 3.716 3.960 0.005 0.000 0.212 80 G HA3 -0.247 3.716 3.960 0.005 0.000 0.212 80 G C 0.599 175.510 174.900 0.017 0.000 0.994 80 G CA 0.135 45.258 45.100 0.038 0.000 0.644 80 G HN 0.258 nan 8.290 nan 0.000 0.508 81 N N 0.424 119.119 118.700 -0.007 0.000 2.205 81 N HA 0.315 5.058 4.740 0.005 0.000 0.201 81 N C 0.105 175.562 175.510 -0.087 0.000 1.128 81 N CA -0.133 52.898 53.050 -0.030 0.000 0.867 81 N CB 0.468 38.943 38.487 -0.021 0.000 0.996 81 N HN 0.453 nan 8.380 nan 0.000 0.503 82 E N 1.260 121.373 120.200 -0.145 0.000 2.392 82 E HA 0.112 4.465 4.350 0.005 0.000 0.264 82 E C -0.346 176.015 176.600 -0.398 0.000 1.024 82 E CA 0.407 56.573 56.400 -0.389 0.000 0.903 82 E CB 0.590 29.858 29.700 -0.720 0.000 0.963 82 E HN 0.154 nan 8.360 nan 0.000 0.432 83 Q N 1.906 121.435 119.800 -0.451 0.000 2.330 83 Q HA 0.440 4.783 4.340 0.005 0.000 0.269 83 Q C -1.114 174.645 176.000 -0.402 0.000 1.022 83 Q CA -0.535 55.096 55.803 -0.286 0.000 0.796 83 Q CB 1.399 30.066 28.738 -0.119 0.000 1.271 83 Q HN 0.426 nan 8.270 nan 0.000 0.450 84 F N 3.245 123.179 119.950 -0.028 0.000 2.402 84 F HA 0.557 5.085 4.527 0.002 0.000 0.355 84 F C -0.095 175.683 175.800 -0.037 0.000 1.123 84 F CA -0.582 57.397 58.000 -0.036 0.000 1.021 84 F CB 0.901 39.879 39.000 -0.036 0.000 1.160 84 F HN 0.278 nan 8.300 nan 0.000 0.451 85 I N 1.848 122.470 120.570 0.086 0.000 2.569 85 I HA 0.258 4.431 4.170 0.005 0.000 0.290 85 I C -0.424 175.697 176.117 0.008 0.000 1.088 85 I CA -0.678 60.640 61.300 0.030 0.000 1.047 85 I CB 2.246 40.238 38.000 -0.012 0.000 1.237 85 I HN 0.387 nan 8.210 nan 0.000 0.421 86 S N 3.541 119.238 115.700 -0.005 0.000 2.576 86 S HA 0.403 4.876 4.470 0.005 0.000 0.276 86 S C 0.355 174.926 174.600 -0.048 0.000 1.339 86 S CA -0.626 57.562 58.200 -0.021 0.000 1.039 86 S CB 1.187 64.373 63.200 -0.024 0.000 0.902 86 S HN 0.679 nan 8.310 nan 0.000 0.516 87 A N 2.363 125.154 122.820 -0.047 0.000 2.395 87 A HA 0.332 4.655 4.320 0.005 0.000 0.286 87 A C 1.300 178.843 177.584 -0.068 0.000 1.193 87 A CA -0.340 51.657 52.037 -0.065 0.000 0.852 87 A CB -0.164 18.812 19.000 -0.040 0.000 1.118 87 A HN 0.896 nan 8.150 nan 0.000 0.524 88 S N 2.321 117.960 115.700 -0.103 0.000 2.446 88 S HA 0.101 4.574 4.470 0.005 0.000 0.225 88 S C 0.616 175.178 174.600 -0.063 0.000 1.016 88 S CA 0.591 58.739 58.200 -0.086 0.000 0.943 88 S CB -0.035 63.099 63.200 -0.111 0.000 0.786 88 S HN 0.671 nan 8.310 nan 0.000 0.508 89 K N 1.274 121.626 120.400 -0.080 0.000 2.498 89 K HA 0.516 4.839 4.320 0.005 0.000 0.254 89 K C -1.605 175.027 176.600 0.054 0.000 0.933 89 K CA -0.477 55.810 56.287 -0.001 0.000 0.806 89 K CB 2.318 34.818 32.500 0.000 0.000 1.301 89 K HN 0.229 nan 8.250 nan 0.000 0.432 90 S N 1.972 117.765 115.700 0.154 0.000 2.745 90 S HA 0.506 4.979 4.470 0.005 0.000 0.283 90 S C -0.404 174.375 174.600 0.298 0.000 1.170 90 S CA -0.774 57.569 58.200 0.240 0.000 1.119 90 S CB 0.034 63.389 63.200 0.259 0.000 1.035 90 S HN 0.496 nan 8.310 nan 0.000 0.483 91 I N 3.610 124.340 120.570 0.268 0.000 2.437 91 I HA 0.293 4.466 4.170 0.005 0.000 0.279 91 I C 0.274 176.549 176.117 0.263 0.000 1.028 91 I CA -1.140 60.301 61.300 0.235 0.000 1.142 91 I CB 1.617 39.765 38.000 0.246 0.000 1.266 91 I HN 0.621 nan 8.210 nan 0.000 0.461 92 V N 2.718 122.713 119.914 0.136 0.000 2.924 92 V HA 0.218 4.341 4.120 0.005 0.000 0.305 92 V C 0.674 176.857 176.094 0.149 0.000 1.073 92 V CA -0.355 61.992 62.300 0.079 0.000 1.098 92 V CB 0.765 32.545 31.823 -0.071 0.000 1.000 92 V HN 0.644 nan 8.190 nan 0.000 0.484 93 H N 4.995 123.993 119.070 -0.119 0.000 3.034 93 H HA 0.147 4.706 4.556 0.005 0.000 0.324 93 H C -1.885 173.403 175.328 -0.068 0.000 1.015 93 H CA -0.947 54.895 56.048 -0.343 0.000 1.429 93 H CB 1.667 31.011 29.762 -0.696 0.000 1.429 93 H HN 0.552 nan 8.280 nan 0.000 0.585 94 P HA -0.067 nan 4.420 nan 0.000 0.222 94 P C 0.703 178.092 177.300 0.149 0.000 1.147 94 P CA 1.068 64.202 63.100 0.057 0.000 0.790 94 P CB 0.439 32.148 31.700 0.016 0.000 0.780 95 S N -2.516 113.393 115.700 0.347 0.000 2.572 95 S HA 0.085 4.558 4.470 0.005 0.000 0.228 95 S C 0.226 174.892 174.600 0.110 0.000 0.963 95 S CA -0.565 57.756 58.200 0.201 0.000 0.939 95 S CB -0.831 62.475 63.200 0.177 0.000 0.804 95 S HN 0.129 nan 8.310 nan 0.000 0.480 96 Y N 3.983 124.298 120.300 0.025 0.000 2.811 96 Y HA 0.125 4.678 4.550 0.006 0.000 0.334 96 Y C 0.137 176.013 175.900 -0.040 0.000 1.247 96 Y CA -0.308 57.761 58.100 -0.053 0.000 1.526 96 Y CB 0.185 38.624 38.460 -0.034 0.000 1.284 96 Y HN 0.065 nan 8.280 nan 0.000 0.586 97 N N 3.645 121.978 118.700 -0.612 0.000 2.476 97 N HA 0.082 4.825 4.740 0.005 0.000 0.257 97 N C 0.158 175.133 175.510 -0.892 0.000 0.970 97 N CA 0.235 52.929 53.050 -0.592 0.000 0.938 97 N CB 1.368 39.680 38.487 -0.292 0.000 1.144 97 N HN 0.758 nan 8.380 nan 0.000 0.500 98 S N 2.653 117.848 115.700 -0.841 0.000 2.515 98 S HA -0.083 4.390 4.470 0.005 0.000 0.231 98 S C 1.321 175.746 174.600 -0.292 0.000 0.987 98 S CA 0.617 58.472 58.200 -0.576 0.000 0.936 98 S CB -0.018 63.033 63.200 -0.249 0.000 0.766 98 S HN 0.646 nan 8.310 nan 0.000 0.528 99 N N 1.877 120.410 118.700 -0.280 0.000 2.305 99 N HA -0.048 4.695 4.740 0.005 0.000 0.179 99 N C 1.743 177.092 175.510 -0.269 0.000 1.019 99 N CA 1.767 54.684 53.050 -0.222 0.000 0.869 99 N CB -0.230 38.153 38.487 -0.173 0.000 1.000 99 N HN 0.586 nan 8.380 nan 0.000 0.431 100 T N -2.063 112.326 114.554 -0.276 0.000 3.044 100 T HA 0.191 4.544 4.350 0.005 0.000 0.250 100 T C 0.946 175.443 174.700 -0.340 0.000 1.081 100 T CA 0.103 62.028 62.100 -0.293 0.000 1.040 100 T CB -0.237 68.515 68.868 -0.193 0.000 0.962 100 T HN 0.217 nan 8.240 nan 0.000 0.506 101 L N 0.068 121.128 121.223 -0.271 0.000 4.232 101 L HA -0.181 4.162 4.340 0.005 0.000 0.415 101 L C 0.212 177.099 176.870 0.028 0.000 1.168 101 L CA 0.122 54.911 54.840 -0.086 0.000 0.966 101 L CB -2.505 39.441 42.059 -0.188 0.000 2.052 101 L HN 0.372 nan 8.230 nan 0.000 0.887 102 N N 2.019 120.696 118.700 -0.039 0.000 2.492 102 N HA 0.089 4.833 4.740 0.005 0.000 0.260 102 N C 0.779 176.312 175.510 0.038 0.000 1.215 102 N CA 0.649 53.706 53.050 0.013 0.000 0.923 102 N CB 0.288 38.756 38.487 -0.033 0.000 1.092 102 N HN 0.251 nan 8.380 nan 0.000 0.448 103 N N 0.785 119.495 118.700 0.016 0.000 2.738 103 N HA -0.228 4.515 4.740 0.005 0.000 0.249 103 N C -1.267 174.170 175.510 -0.122 0.000 1.047 103 N CA 0.482 53.428 53.050 -0.174 0.000 0.707 103 N CB -1.121 37.110 38.487 -0.427 0.000 0.937 103 N HN 0.629 nan 8.380 nan 0.000 0.545 104 D N 1.254 121.643 120.400 -0.018 0.000 2.551 104 D HA 0.426 5.070 4.640 0.005 0.000 0.223 104 D C -0.009 176.182 176.300 -0.181 0.000 1.144 104 D CA 0.043 54.035 54.000 -0.012 0.000 1.025 104 D CB -0.199 40.709 40.800 0.179 0.000 1.085 104 D HN 0.492 nan 8.370 nan 0.000 0.506 105 I N 1.975 122.364 120.570 -0.301 0.000 2.752 105 I HA 0.424 4.597 4.170 0.005 0.000 0.295 105 I C -1.781 174.258 176.117 -0.130 0.000 1.219 105 I CA -0.896 60.252 61.300 -0.255 0.000 1.030 105 I CB 1.808 39.527 38.000 -0.468 0.000 1.259 105 I HN 0.129 nan 8.210 nan 0.000 0.423 106 M N 7.612 127.238 119.600 0.042 0.000 2.433 106 M HA 0.549 5.033 4.480 0.005 0.000 0.290 106 M C -2.270 174.193 176.300 0.272 0.000 1.173 106 M CA -0.618 54.789 55.300 0.179 0.000 0.905 106 M CB 2.304 34.955 32.600 0.084 0.000 1.692 106 M HN 0.525 nan 8.290 nan 0.000 0.462 107 L N 5.000 126.430 121.223 0.346 0.000 2.322 107 L HA 0.601 4.944 4.340 0.005 0.000 0.281 107 L C -1.127 175.973 176.870 0.384 0.000 1.014 107 L CA -0.591 54.454 54.840 0.341 0.000 0.815 107 L CB 1.976 44.157 42.059 0.202 0.000 1.247 107 L HN 0.683 nan 8.230 nan 0.000 0.421 108 I N 3.750 124.517 120.570 0.329 0.000 2.362 108 I HA 0.302 4.475 4.170 0.005 0.000 0.289 108 I C -0.098 175.977 176.117 -0.071 0.000 0.994 108 I CA -0.516 60.869 61.300 0.141 0.000 1.158 108 I CB 1.758 39.801 38.000 0.072 0.000 1.315 108 I HN 0.495 nan 8.210 nan 0.000 0.451 109 K N 6.927 127.056 120.400 -0.452 0.000 2.172 109 K HA 0.534 4.857 4.320 0.005 0.000 0.276 109 K C -0.905 175.399 176.600 -0.494 0.000 1.013 109 K CA -0.574 55.101 56.287 -1.020 0.000 0.913 109 K CB 0.961 32.699 32.500 -1.271 0.000 1.055 109 K HN 0.539 nan 8.250 nan 0.000 0.461 110 L N 4.734 125.684 121.223 -0.455 0.000 2.349 110 L HA 0.165 4.508 4.340 0.005 0.000 0.275 110 L C 1.557 178.298 176.870 -0.215 0.000 1.115 110 L CA -0.171 54.522 54.840 -0.246 0.000 0.820 110 L CB 1.123 43.075 42.059 -0.178 0.000 1.135 110 L HN 0.799 nan 8.230 nan 0.000 0.445 111 K N 1.550 121.868 120.400 -0.138 0.000 2.097 111 K HA -0.096 4.228 4.320 0.005 0.000 0.206 111 K C 0.550 177.099 176.600 -0.086 0.000 1.049 111 K CA 1.152 57.377 56.287 -0.104 0.000 0.933 111 K CB 0.268 32.728 32.500 -0.067 0.000 0.717 111 K HN 0.762 nan 8.250 nan 0.000 0.442 112 S N -1.013 114.643 115.700 -0.074 0.000 2.599 112 S HA 0.678 5.152 4.470 0.005 0.000 0.294 112 S C -0.702 173.863 174.600 -0.060 0.000 1.094 112 S CA -0.964 57.203 58.200 -0.055 0.000 0.931 112 S CB 1.904 65.086 63.200 -0.030 0.000 1.093 112 S HN 0.234 nan 8.310 nan 0.000 0.488 113 A N 1.304 124.097 122.820 -0.045 0.000 2.462 113 A HA 0.652 4.975 4.320 0.005 0.000 0.243 113 A C 0.813 178.384 177.584 -0.022 0.000 1.076 113 A CA -0.083 51.933 52.037 -0.035 0.000 0.773 113 A CB -0.657 18.333 19.000 -0.016 0.000 1.010 113 A HN 1.649 nan 8.150 nan 0.000 0.493 114 A N 2.095 124.903 122.820 -0.019 0.000 2.483 114 A HA 0.448 4.771 4.320 0.005 0.000 0.238 114 A C 0.827 178.411 177.584 -0.000 0.000 1.070 114 A CA 0.541 52.572 52.037 -0.010 0.000 0.770 114 A CB 0.022 19.020 19.000 -0.004 0.000 1.008 114 A HN 1.395 nan 8.150 nan 0.000 0.497 115 S N 2.125 117.825 115.700 -0.001 0.000 2.399 115 S HA 0.451 4.924 4.470 0.005 0.000 0.301 115 S C -0.187 174.417 174.600 0.007 0.000 1.093 115 S CA -0.580 57.623 58.200 0.004 0.000 1.077 115 S CB -0.815 62.387 63.200 0.003 0.000 0.980 115 S HN 0.490 nan 8.310 nan 0.000 0.494 116 L N 5.644 126.875 121.223 0.014 0.000 2.380 116 L HA 0.424 4.767 4.340 0.005 0.000 0.273 116 L C 0.398 177.279 176.870 0.017 0.000 1.138 116 L CA -0.452 54.399 54.840 0.020 0.000 0.832 116 L CB 0.272 42.348 42.059 0.028 0.000 1.124 116 L HN 0.796 nan 8.230 nan 0.000 0.454 117 N N -0.752 117.958 118.700 0.017 0.000 3.439 117 N HA 0.149 4.892 4.740 0.005 0.000 0.313 117 N C 0.254 175.774 175.510 0.018 0.000 1.598 117 N CA -0.221 52.837 53.050 0.015 0.000 0.830 117 N CB 0.408 38.900 38.487 0.009 0.000 1.849 117 N HN 0.292 nan 8.380 nan 0.000 0.598 118 S N -1.024 114.685 115.700 0.014 0.000 2.453 118 S HA 0.008 4.481 4.470 0.005 0.000 0.231 118 S C 1.274 175.882 174.600 0.013 0.000 1.005 118 S CA 0.635 58.844 58.200 0.016 0.000 0.949 118 S CB -0.327 62.882 63.200 0.013 0.000 0.774 118 S HN 0.547 nan 8.310 nan 0.000 0.510 119 R N 0.028 120.532 120.500 0.006 0.000 2.290 119 R HA 0.376 4.719 4.340 0.005 0.000 0.197 119 R C -0.666 175.630 176.300 -0.007 0.000 0.913 119 R CA 0.187 56.285 56.100 -0.004 0.000 1.040 119 R CB 0.751 31.046 30.300 -0.008 0.000 0.992 119 R HN 0.263 nan 8.270 nan 0.000 0.500 120 V N 0.942 120.859 119.914 0.005 0.000 2.398 120 V HA 0.680 4.803 4.120 0.005 0.000 0.282 120 V C -0.899 175.217 176.094 0.036 0.000 1.014 120 V CA -0.798 61.509 62.300 0.011 0.000 0.838 120 V CB 1.335 33.156 31.823 -0.004 0.000 1.018 120 V HN 0.167 nan 8.190 nan 0.000 0.432 121 A N 3.194 126.053 122.820 0.065 0.000 2.515 121 A HA 0.874 5.198 4.320 0.005 0.000 0.298 121 A C -0.183 177.482 177.584 0.135 0.000 1.059 121 A CA -0.527 51.563 52.037 0.089 0.000 0.698 121 A CB 1.906 20.961 19.000 0.091 0.000 1.289 121 A HN 0.567 nan 8.150 nan 0.000 0.404 122 S N 0.101 115.865 115.700 0.107 0.000 2.603 122 S HA 0.469 4.942 4.470 0.005 0.000 0.268 122 S C -0.096 174.551 174.600 0.078 0.000 1.317 122 S CA -0.052 58.209 58.200 0.102 0.000 1.012 122 S CB 0.790 64.030 63.200 0.067 0.000 0.926 122 S HN 0.761 nan 8.310 nan 0.000 0.539 123 I N 1.535 122.108 120.570 0.005 0.000 2.412 123 I HA 0.358 4.531 4.170 0.005 0.000 0.296 123 I C 0.252 176.309 176.117 -0.101 0.000 0.987 123 I CA -0.121 61.077 61.300 -0.169 0.000 1.180 123 I CB 1.661 39.321 38.000 -0.567 0.000 1.340 123 I HN 0.564 nan 8.210 nan 0.000 0.455 124 S N 6.598 122.242 115.700 -0.095 0.000 2.549 124 S HA 0.335 4.808 4.470 0.005 0.000 0.286 124 S C 0.023 174.590 174.600 -0.055 0.000 1.314 124 S CA -0.410 57.756 58.200 -0.056 0.000 1.062 124 S CB 0.012 63.182 63.200 -0.049 0.000 0.865 124 S HN 0.548 nan 8.310 nan 0.000 0.498 125 L N 6.127 127.334 121.223 -0.026 0.000 2.453 125 L HA 0.379 4.722 4.340 0.005 0.000 0.261 125 L C -1.721 175.142 176.870 -0.011 0.000 1.179 125 L CA -1.974 52.861 54.840 -0.008 0.000 0.813 125 L CB 0.370 42.434 42.059 0.009 0.000 1.110 125 L HN 0.544 nan 8.230 nan 0.000 0.466 126 P HA 0.082 nan 4.420 nan 0.000 0.274 126 P C 0.000 177.297 177.300 -0.005 0.000 1.231 126 P CA -0.303 62.791 63.100 -0.010 0.000 0.790 126 P CB 0.911 32.607 31.700 -0.006 0.000 0.951 127 T N -2.596 111.950 114.554 -0.013 0.000 3.001 127 T HA 0.245 4.598 4.350 0.005 0.000 0.251 127 T C 0.559 175.250 174.700 -0.015 0.000 1.040 127 T CA 0.078 62.171 62.100 -0.011 0.000 0.985 127 T CB -0.070 68.791 68.868 -0.013 0.000 1.011 127 T HN 0.344 nan 8.240 nan 0.000 0.509 128 S N -0.360 115.326 115.700 -0.023 0.000 2.607 128 S HA 0.578 5.051 4.470 0.005 0.000 0.273 128 S C -0.499 174.075 174.600 -0.043 0.000 1.148 128 S CA -0.859 57.322 58.200 -0.030 0.000 0.833 128 S CB 1.296 64.476 63.200 -0.032 0.000 1.130 128 S HN 0.484 nan 8.310 nan 0.000 0.470 129 c N 2.228 120.796 118.600 -0.053 0.000 2.656 129 c HA 0.738 5.311 4.570 0.005 0.000 0.391 129 c C 1.232 175.257 174.090 -0.108 0.000 1.300 129 c CA -0.496 55.783 56.329 -0.082 0.000 2.302 129 c CB -0.395 42.068 42.510 -0.079 0.000 2.655 129 c HN 0.925 nan 8.230 nan 0.000 0.656 130 A N 2.113 124.833 122.820 -0.166 0.000 2.286 130 A HA 0.660 4.983 4.320 0.005 0.000 0.286 130 A C 0.308 177.787 177.584 -0.176 0.000 1.097 130 A CA -0.176 51.756 52.037 -0.174 0.000 0.821 130 A CB 0.336 19.202 19.000 -0.224 0.000 1.076 130 A HN 1.106 nan 8.150 nan 0.000 0.490 131 S N 0.431 116.052 115.700 -0.132 0.000 2.651 131 S HA 0.706 5.179 4.470 0.005 0.000 0.291 131 S C 0.278 174.814 174.600 -0.106 0.000 1.141 131 S CA -0.153 57.984 58.200 -0.104 0.000 1.027 131 S CB 1.263 64.421 63.200 -0.070 0.000 1.043 131 S HN 1.898 nan 8.310 nan 0.000 0.530 132 A N 0.593 123.366 122.820 -0.079 0.000 2.565 132 A HA 0.494 4.818 4.320 0.005 0.000 0.237 132 A C 1.519 179.071 177.584 -0.054 0.000 1.053 132 A CA 0.313 52.315 52.037 -0.059 0.000 0.755 132 A CB -1.431 17.549 19.000 -0.034 0.000 0.980 132 A HN 2.466 nan 8.150 nan 0.000 0.506 133 G N 1.595 110.363 108.800 -0.053 0.000 2.217 133 G HA2 -0.210 3.753 3.960 0.005 0.000 0.246 133 G HA3 -0.210 3.753 3.960 0.005 0.000 0.246 133 G C 0.466 175.336 174.900 -0.051 0.000 0.990 133 G CA 0.391 45.463 45.100 -0.047 0.000 0.627 133 G HN 1.304 nan 8.290 nan 0.000 0.522 134 T N 1.691 116.207 114.554 -0.064 0.000 2.853 134 T HA 0.378 4.731 4.350 0.005 0.000 0.298 134 T C 0.389 175.055 174.700 -0.056 0.000 0.978 134 T CA 0.499 62.562 62.100 -0.063 0.000 1.152 134 T CB 1.412 70.229 68.868 -0.086 0.000 0.914 134 T HN 0.494 nan 8.240 nan 0.000 0.539 135 Q N 2.437 122.215 119.800 -0.035 0.000 2.295 135 Q HA 0.321 4.664 4.340 0.005 0.000 0.259 135 Q C -0.860 175.131 176.000 -0.016 0.000 0.976 135 Q CA -0.485 55.306 55.803 -0.020 0.000 0.923 135 Q CB 0.278 29.020 28.738 0.007 0.000 1.185 135 Q HN 0.762 nan 8.270 nan 0.000 0.410 136 c N 3.122 121.712 118.600 -0.018 0.000 2.505 136 c HA 0.637 5.211 4.570 0.005 0.000 0.358 136 c C -0.702 173.395 174.090 0.013 0.000 1.226 136 c CA -0.928 55.392 56.329 -0.015 0.000 1.900 136 c CB 1.104 43.588 42.510 -0.042 0.000 2.306 136 c HN 0.836 nan 8.230 nan 0.000 0.512 137 L N 2.132 123.370 121.223 0.024 0.000 2.305 137 L HA 0.692 5.036 4.340 0.005 0.000 0.284 137 L C -0.804 176.078 176.870 0.021 0.000 1.013 137 L CA 0.056 54.923 54.840 0.044 0.000 0.819 137 L CB 0.403 42.509 42.059 0.078 0.000 1.227 137 L HN 0.553 nan 8.230 nan 0.000 0.417 138 I N 4.143 124.709 120.570 -0.007 0.000 2.441 138 I HA 0.627 4.800 4.170 0.005 0.000 0.295 138 I C -0.317 175.766 176.117 -0.057 0.000 0.994 138 I CA -0.402 60.886 61.300 -0.019 0.000 1.144 138 I CB 1.969 39.955 38.000 -0.023 0.000 1.314 138 I HN 0.722 nan 8.210 nan 0.000 0.445 139 S N 3.344 119.005 115.700 -0.065 0.000 2.588 139 S HA 1.006 5.479 4.470 0.005 0.000 0.275 139 S C -0.535 173.954 174.600 -0.186 0.000 1.130 139 S CA -0.698 57.393 58.200 -0.182 0.000 0.855 139 S CB 2.560 65.613 63.200 -0.246 0.000 1.116 139 S HN 1.127 nan 8.310 nan 0.000 0.472 140 G N -0.149 108.452 108.800 -0.331 0.000 2.313 140 G HA2 0.384 4.347 3.960 0.005 0.000 0.296 140 G HA3 0.384 4.347 3.960 0.005 0.000 0.296 140 G C -1.437 173.232 174.900 -0.384 0.000 1.356 140 G CA -0.787 44.138 45.100 -0.293 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.552 141 W N 1.255 122.511 121.300 -0.074 0.000 3.067 141 W HA 0.404 5.070 4.660 0.009 0.000 0.417 141 W C 1.041 177.583 176.519 0.039 0.000 1.029 141 W CA -0.127 57.128 57.345 -0.149 0.000 1.992 141 W CB 0.803 29.965 29.460 -0.496 0.000 1.122 141 W HN 0.798 nan 8.180 nan 0.000 0.681 142 G N 1.146 110.114 108.800 0.281 0.000 2.621 142 G HA2 -0.059 3.904 3.960 0.005 0.000 0.271 142 G HA3 -0.059 3.904 3.960 0.005 0.000 0.271 142 G C 0.053 175.019 174.900 0.110 0.000 1.236 142 G CA -0.417 44.884 45.100 0.335 0.000 0.958 142 G HN -0.070 nan 8.290 nan 0.000 0.512 143 N N -0.726 117.909 118.700 -0.108 0.000 2.412 143 N HA -0.009 4.734 4.740 0.005 0.000 0.254 143 N C 1.535 176.911 175.510 -0.224 0.000 1.232 143 N CA 0.754 53.486 53.050 -0.530 0.000 0.880 143 N CB 1.005 39.213 38.487 -0.465 0.000 1.076 143 N HN 0.485 nan 8.380 nan 0.000 0.458 144 T N -0.569 113.850 114.554 -0.226 0.000 3.069 144 T HA 0.226 4.579 4.350 0.005 0.000 0.252 144 T C 0.334 174.978 174.700 -0.094 0.000 1.053 144 T CA 0.214 62.244 62.100 -0.117 0.000 0.964 144 T CB 0.135 68.951 68.868 -0.085 0.000 1.005 144 T HN 0.327 nan 8.240 nan 0.000 0.532 145 K N 1.517 121.846 120.400 -0.118 0.000 2.221 145 K HA 0.449 4.772 4.320 0.005 0.000 0.258 145 K C 0.696 177.265 176.600 -0.051 0.000 0.944 145 K CA -0.286 55.958 56.287 -0.072 0.000 0.823 145 K CB 1.838 34.297 32.500 -0.068 0.000 1.113 145 K HN 0.156 nan 8.250 nan 0.000 0.431 146 S N -0.094 115.592 115.700 -0.024 0.000 2.528 146 S HA 0.046 4.520 4.470 0.005 0.000 0.219 146 S C 0.370 174.972 174.600 0.004 0.000 0.985 146 S CA -0.115 58.083 58.200 -0.004 0.000 0.914 146 S CB 0.188 63.390 63.200 0.004 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.526 147 S N 0.643 116.341 115.700 -0.002 0.000 2.614 147 S HA 0.730 5.203 4.470 0.005 0.000 0.288 147 S C 0.188 174.788 174.600 0.001 0.000 1.137 147 S CA -0.325 57.878 58.200 0.006 0.000 0.992 147 S CB 1.320 64.524 63.200 0.007 0.000 1.026 147 S HN 1.061 nan 8.310 nan 0.000 0.486 148 G N 2.107 110.913 108.800 0.010 0.000 2.681 148 G HA2 0.023 3.986 3.960 0.005 0.000 0.220 148 G HA3 0.023 3.986 3.960 0.005 0.000 0.220 148 G C -0.380 174.518 174.900 -0.005 0.000 1.353 148 G CA -0.302 44.806 45.100 0.012 0.000 0.872 148 G HN 1.561 nan 8.290 nan 0.000 0.557 149 T N -3.539 111.013 114.554 -0.003 0.000 2.921 149 T HA 0.759 5.112 4.350 0.005 0.000 0.297 149 T C -0.484 174.176 174.700 -0.067 0.000 1.013 149 T CA 0.445 62.517 62.100 -0.047 0.000 0.990 149 T CB 1.989 70.939 68.868 0.136 0.000 1.023 149 T HN 2.136 nan 8.240 nan 0.000 0.447 150 S N 2.306 117.869 115.700 -0.229 0.000 2.737 150 S HA 0.521 4.994 4.470 0.005 0.000 0.269 150 S C -1.811 172.629 174.600 -0.266 0.000 1.150 150 S CA -0.698 57.424 58.200 -0.129 0.000 1.077 150 S CB 0.326 63.479 63.200 -0.078 0.000 1.075 150 S HN 0.646 nan 8.310 nan 0.000 0.476 151 Y N 4.995 125.330 120.300 0.059 0.000 2.328 151 Y HA 0.489 5.041 4.550 0.003 0.000 0.337 151 Y C -1.591 174.352 175.900 0.072 0.000 1.008 151 Y CA -1.591 56.555 58.100 0.077 0.000 1.129 151 Y CB 1.066 39.582 38.460 0.093 0.000 1.185 151 Y HN 0.499 nan 8.280 nan 0.000 0.476 152 P HA 0.141 nan 4.420 nan 0.000 0.276 152 P C -0.387 177.031 177.300 0.197 0.000 1.244 152 P CA -0.272 62.918 63.100 0.150 0.000 0.801 152 P CB 1.769 33.533 31.700 0.106 0.000 1.006 153 D N -0.208 120.281 120.400 0.149 0.000 2.120 153 D HA -0.029 4.614 4.640 0.005 0.000 0.202 153 D C 0.950 177.393 176.300 0.239 0.000 0.972 153 D CA 1.153 55.236 54.000 0.138 0.000 0.837 153 D CB -0.113 40.739 40.800 0.087 0.000 0.989 153 D HN 0.302 nan 8.370 nan 0.000 0.469 154 V N -0.636 119.408 119.914 0.217 0.000 2.966 154 V HA 0.421 4.544 4.120 0.005 0.000 0.317 154 V C 0.042 176.193 176.094 0.095 0.000 1.070 154 V CA -1.257 61.179 62.300 0.226 0.000 1.008 154 V CB 1.640 33.520 31.823 0.095 0.000 1.070 154 V HN -0.086 nan 8.190 nan 0.000 0.457 155 L N 3.075 124.240 121.223 -0.097 0.000 2.410 155 L HA 0.424 4.767 4.340 0.005 0.000 0.273 155 L C 0.190 176.794 176.870 -0.443 0.000 1.152 155 L CA 0.613 55.041 54.840 -0.687 0.000 0.855 155 L CB -0.060 41.541 42.059 -0.763 0.000 1.129 155 L HN 0.752 nan 8.230 nan 0.000 0.463 156 K N 3.904 124.016 120.400 -0.480 0.000 2.166 156 K HA 0.568 4.891 4.320 0.005 0.000 0.245 156 K C -1.108 175.230 176.600 -0.437 0.000 0.967 156 K CA -0.434 55.626 56.287 -0.379 0.000 0.863 156 K CB 1.732 34.077 32.500 -0.258 0.000 1.107 156 K HN 0.612 nan 8.250 nan 0.000 0.436 157 c N 1.372 119.623 118.600 -0.582 0.000 2.898 157 c HA 0.664 5.237 4.570 0.005 0.000 0.304 157 c C -1.178 172.541 174.090 -0.618 0.000 1.237 157 c CA -0.804 55.150 56.329 -0.624 0.000 1.529 157 c CB 1.560 43.583 42.510 -0.812 0.000 2.021 157 c HN 0.742 nan 8.230 nan 0.000 0.474 158 L N 2.598 123.680 121.223 -0.235 0.000 2.464 158 L HA 0.526 4.869 4.340 0.005 0.000 0.266 158 L C -0.920 176.023 176.870 0.123 0.000 0.965 158 L CA -0.168 54.675 54.840 0.006 0.000 0.833 158 L CB 1.295 43.378 42.059 0.040 0.000 1.296 158 L HN 0.618 nan 8.230 nan 0.000 0.405 159 K N 3.976 124.519 120.400 0.239 0.000 2.227 159 K HA 0.834 5.157 4.320 0.005 0.000 0.280 159 K C -0.870 175.866 176.600 0.228 0.000 1.041 159 K CA -0.318 56.086 56.287 0.194 0.000 0.905 159 K CB 1.454 34.066 32.500 0.187 0.000 1.068 159 K HN 0.697 nan 8.250 nan 0.000 0.470 160 A N 4.392 127.281 122.820 0.114 0.000 2.520 160 A HA 0.557 4.880 4.320 0.005 0.000 0.298 160 A C -2.800 174.725 177.584 -0.098 0.000 1.051 160 A CA -1.525 50.517 52.037 0.008 0.000 0.690 160 A CB 1.500 20.509 19.000 0.013 0.000 1.281 160 A HN 0.440 nan 8.150 nan 0.000 0.402 161 P HA 0.465 nan 4.420 nan 0.000 0.286 161 P C -0.510 176.726 177.300 -0.107 0.000 1.261 161 P CA -0.293 62.722 63.100 -0.142 0.000 0.821 161 P CB 0.898 32.505 31.700 -0.156 0.000 1.013 162 I N 2.718 123.251 120.570 -0.060 0.000 2.533 162 I HA 0.068 4.241 4.170 0.005 0.000 0.284 162 I C 0.893 177.005 176.117 -0.008 0.000 1.109 162 I CA -0.055 61.241 61.300 -0.007 0.000 1.412 162 I CB -0.031 37.904 38.000 -0.109 0.000 1.396 162 I HN 0.124 nan 8.210 nan 0.000 0.543 163 L N 5.437 126.690 121.223 0.049 0.000 2.399 163 L HA 0.326 4.670 4.340 0.005 0.000 0.265 163 L C 0.775 177.670 176.870 0.043 0.000 1.089 163 L CA -0.660 54.197 54.840 0.028 0.000 0.802 163 L CB 1.336 43.416 42.059 0.036 0.000 1.180 163 L HN 0.676 nan 8.230 nan 0.000 0.454 164 S N -1.110 114.605 115.700 0.024 0.000 2.573 164 S HA -0.057 4.416 4.470 0.005 0.000 0.277 164 S C 0.605 175.235 174.600 0.050 0.000 1.346 164 S CA -0.337 57.879 58.200 0.026 0.000 1.034 164 S CB 1.067 64.276 63.200 0.014 0.000 0.879 164 S HN 0.755 nan 8.310 nan 0.000 0.528 165 D N 1.709 122.140 120.400 0.050 0.000 2.149 165 D HA -0.173 4.470 4.640 0.005 0.000 0.198 165 D C 2.165 178.501 176.300 0.060 0.000 0.990 165 D CA 2.033 56.073 54.000 0.067 0.000 0.839 165 D CB -0.308 40.526 40.800 0.056 0.000 0.948 165 D HN 0.691 nan 8.370 nan 0.000 0.460 166 S N -1.230 114.495 115.700 0.042 0.000 2.383 166 S HA -0.104 4.370 4.470 0.005 0.000 0.227 166 S C 2.163 176.785 174.600 0.037 0.000 1.026 166 S CA 1.186 59.408 58.200 0.037 0.000 0.981 166 S CB -0.437 62.778 63.200 0.025 0.000 0.818 166 S HN 0.118 nan 8.310 nan 0.000 0.472 167 S N 0.617 116.337 115.700 0.034 0.000 2.382 167 S HA -0.100 4.374 4.470 0.005 0.000 0.228 167 S C 2.117 176.743 174.600 0.044 0.000 1.027 167 S CA 0.996 59.213 58.200 0.028 0.000 0.991 167 S CB -0.927 62.285 63.200 0.020 0.000 0.823 167 S HN 0.761 nan 8.310 nan 0.000 0.469 168 c N 2.019 120.664 118.600 0.074 0.000 2.429 168 c HA -0.017 4.556 4.570 0.005 0.000 0.277 168 c C 2.419 176.600 174.090 0.151 0.000 1.262 168 c CA 0.923 57.326 56.329 0.123 0.000 1.733 168 c CB -1.034 41.553 42.510 0.128 0.000 2.010 168 c HN 0.528 nan 8.230 nan 0.000 0.483 169 K N 0.373 120.841 120.400 0.114 0.000 2.288 169 K HA -0.040 4.283 4.320 0.005 0.000 0.201 169 K C 2.199 178.846 176.600 0.079 0.000 1.048 169 K CA 1.325 57.680 56.287 0.115 0.000 0.956 169 K CB -0.103 32.450 32.500 0.088 0.000 0.746 169 K HN 0.428 nan 8.250 nan 0.000 0.461 170 S N 0.991 116.717 115.700 0.043 0.000 2.368 170 S HA -0.127 4.346 4.470 0.005 0.000 0.224 170 S C 2.106 176.686 174.600 -0.034 0.000 1.029 170 S CA 1.253 59.458 58.200 0.009 0.000 0.988 170 S CB -0.111 63.089 63.200 0.000 0.000 0.838 170 S HN 0.436 nan 8.310 nan 0.000 0.462 171 A N -0.001 122.773 122.820 -0.077 0.000 1.929 171 A HA 0.067 4.390 4.320 0.005 0.000 0.216 171 A C 0.508 177.857 177.584 -0.391 0.000 1.176 171 A CA 0.966 52.828 52.037 -0.291 0.000 0.628 171 A CB -0.291 18.468 19.000 -0.401 0.000 0.816 171 A HN 0.539 nan 8.150 nan 0.000 0.444 172 Y N 0.093 120.425 120.300 0.054 0.000 2.470 172 Y HA 0.286 4.839 4.550 0.005 0.000 0.352 172 Y C -2.589 173.374 175.900 0.105 0.000 0.967 172 Y CA -3.280 54.885 58.100 0.110 0.000 1.121 172 Y CB 0.462 39.020 38.460 0.164 0.000 1.149 172 Y HN 0.170 nan 8.280 nan 0.000 0.641 173 P HA 0.096 nan 4.420 nan 0.000 0.268 173 P C 1.045 178.418 177.300 0.121 0.000 1.204 173 P CA 1.297 64.468 63.100 0.119 0.000 0.768 173 P CB 1.325 33.067 31.700 0.069 0.000 0.842 174 G N 3.242 112.101 108.800 0.099 0.000 2.184 174 G HA2 -0.295 3.669 3.960 0.005 0.000 0.264 174 G HA3 -0.295 3.669 3.960 0.005 0.000 0.264 174 G C 0.627 175.574 174.900 0.079 0.000 0.975 174 G CA 0.368 45.512 45.100 0.073 0.000 0.642 174 G HN 0.578 nan 8.290 nan 0.000 0.536 175 Q N -0.918 118.966 119.800 0.140 0.000 2.185 175 Q HA 0.381 4.724 4.340 0.005 0.000 0.234 175 Q C 0.381 176.507 176.000 0.210 0.000 0.819 175 Q CA -0.155 55.736 55.803 0.146 0.000 0.961 175 Q CB 1.211 30.094 28.738 0.241 0.000 1.140 175 Q HN 0.475 nan 8.270 nan 0.000 0.492 176 I N 2.479 123.167 120.570 0.196 0.000 2.330 176 I HA 0.194 4.368 4.170 0.005 0.000 0.289 176 I C 0.763 176.956 176.117 0.126 0.000 1.001 176 I CA -0.139 61.273 61.300 0.187 0.000 1.193 176 I CB 0.802 38.903 38.000 0.167 0.000 1.345 176 I HN 0.052 nan 8.210 nan 0.000 0.461 177 T N 1.653 116.279 114.554 0.120 0.000 2.849 177 T HA 0.271 4.624 4.350 0.005 0.000 0.276 177 T C 1.243 175.995 174.700 0.087 0.000 0.971 177 T CA -0.502 61.648 62.100 0.083 0.000 0.949 177 T CB 1.071 69.978 68.868 0.064 0.000 1.093 177 T HN 0.441 nan 8.240 nan 0.000 0.545 178 S N 0.911 116.647 115.700 0.060 0.000 2.469 178 S HA -0.058 4.415 4.470 0.005 0.000 0.238 178 S C 1.353 175.995 174.600 0.071 0.000 0.998 178 S CA 0.597 58.828 58.200 0.051 0.000 0.957 178 S CB -0.457 62.751 63.200 0.014 0.000 0.764 178 S HN 0.692 nan 8.310 nan 0.000 0.514 179 N N 0.693 119.450 118.700 0.097 0.000 2.276 179 N HA 0.285 5.028 4.740 0.005 0.000 0.212 179 N C -0.411 175.232 175.510 0.221 0.000 1.127 179 N CA 0.269 53.416 53.050 0.162 0.000 0.834 179 N CB 0.268 38.875 38.487 0.198 0.000 1.014 179 N HN 0.431 nan 8.380 nan 0.000 0.491 180 M N 0.348 120.066 119.600 0.196 0.000 2.501 180 M HA 0.451 4.935 4.480 0.005 0.000 0.293 180 M C -1.234 175.207 176.300 0.235 0.000 1.192 180 M CA -1.011 54.389 55.300 0.167 0.000 0.886 180 M CB 2.535 35.213 32.600 0.131 0.000 1.710 180 M HN -0.035 nan 8.290 nan 0.000 0.457 181 F N -0.757 119.240 119.950 0.078 0.000 2.613 181 F HA 0.848 5.379 4.527 0.005 0.000 0.314 181 F C -1.359 174.490 175.800 0.083 0.000 1.075 181 F CA -1.166 56.874 58.000 0.067 0.000 0.945 181 F CB 0.884 39.921 39.000 0.062 0.000 1.310 181 F HN 0.471 nan 8.300 nan 0.000 0.467 182 c N 2.448 121.174 118.600 0.210 0.000 2.365 182 c HA 0.943 5.516 4.570 0.005 0.000 0.351 182 c C 0.255 174.512 174.090 0.277 0.000 1.240 182 c CA 0.014 56.425 56.329 0.136 0.000 2.062 182 c CB 0.230 42.804 42.510 0.107 0.000 2.387 182 c HN 1.059 nan 8.230 nan 0.000 0.537 183 A N 2.217 125.189 122.820 0.253 0.000 2.515 183 A HA 0.971 5.295 4.320 0.005 0.000 0.298 183 A C -0.024 177.602 177.584 0.070 0.000 1.059 183 A CA 0.402 52.513 52.037 0.123 0.000 0.698 183 A CB 1.225 20.225 19.000 -0.000 0.000 1.289 183 A HN 2.145 nan 8.150 nan 0.000 0.404 184 G N -0.287 108.427 108.800 -0.143 0.000 2.317 184 G HA2 0.275 4.238 3.960 0.005 0.000 0.196 184 G HA3 0.275 4.238 3.960 0.005 0.000 0.196 184 G C -1.307 173.231 174.900 -0.603 0.000 1.255 184 G CA -0.101 44.844 45.100 -0.259 0.000 1.243 184 G HN 1.400 nan 8.290 nan 0.000 0.535 185 Y N -0.458 119.874 120.300 0.053 0.000 2.492 185 Y HA 0.670 5.223 4.550 0.005 0.000 0.346 185 Y C 1.080 176.994 175.900 0.024 0.000 0.997 185 Y CA -0.857 57.263 58.100 0.034 0.000 1.025 185 Y CB 1.986 40.465 38.460 0.030 0.000 1.263 185 Y HN 0.404 nan 8.280 nan 0.000 0.454 186 L N 1.325 122.631 121.223 0.139 0.000 2.513 186 L HA 0.058 4.401 4.340 0.005 0.000 0.222 186 L C 1.746 178.658 176.870 0.069 0.000 1.096 186 L CA 0.482 55.364 54.840 0.070 0.000 0.857 186 L CB 0.167 42.245 42.059 0.033 0.000 1.026 186 L HN 0.702 nan 8.230 nan 0.000 0.469 187 E N 1.014 121.273 120.200 0.098 0.000 2.463 187 E HA 0.195 4.548 4.350 0.005 0.000 0.193 187 E C 0.624 177.251 176.600 0.044 0.000 1.041 187 E CA 0.572 57.007 56.400 0.059 0.000 0.879 187 E CB 0.423 30.156 29.700 0.055 0.000 0.997 187 E HN 0.207 nan 8.360 nan 0.000 0.478 188 G N -0.399 108.438 108.800 0.062 0.000 2.712 188 G HA2 0.098 4.061 3.960 0.005 0.000 0.686 188 G HA3 0.098 4.061 3.960 0.005 0.000 0.686 188 G C 0.649 175.552 174.900 0.004 0.000 1.321 188 G CA 0.040 45.162 45.100 0.037 0.000 0.813 188 G HN 0.981 nan 8.290 nan 0.000 0.599 189 G N -0.643 108.157 108.800 -0.000 0.000 2.213 189 G HA2 -0.094 3.869 3.960 0.005 0.000 0.236 189 G HA3 -0.094 3.869 3.960 0.005 0.000 0.236 189 G C 0.170 175.041 174.900 -0.049 0.000 0.991 189 G CA 1.248 46.329 45.100 -0.032 0.000 0.629 189 G HN 1.457 nan 8.290 nan 0.000 0.517 190 K N 0.448 120.831 120.400 -0.027 0.000 2.601 190 K HA 0.616 4.939 4.320 0.005 0.000 0.249 190 K C -1.611 175.076 176.600 0.145 0.000 0.966 190 K CA -0.792 55.486 56.287 -0.013 0.000 0.827 190 K CB 2.320 34.661 32.500 -0.266 0.000 1.178 190 K HN 0.128 nan 8.250 nan 0.000 0.437 191 D N 0.389 120.858 120.400 0.116 0.000 2.764 191 D HA 0.129 4.772 4.640 0.005 0.000 0.293 191 D C -0.994 175.372 176.300 0.110 0.000 1.287 191 D CA -0.330 53.757 54.000 0.144 0.000 0.768 191 D CB 1.696 42.562 40.800 0.109 0.000 1.288 191 D HN 0.400 nan 8.370 nan 0.000 0.426 192 S N -0.417 115.366 115.700 0.139 0.000 2.632 192 S HA 0.707 5.180 4.470 0.005 0.000 0.267 192 S C 0.161 174.805 174.600 0.075 0.000 1.276 192 S CA -0.419 57.849 58.200 0.113 0.000 0.998 192 S CB 1.372 64.678 63.200 0.177 0.000 0.953 192 S HN 0.662 nan 8.310 nan 0.000 0.547 193 c N 0.204 118.854 118.600 0.083 0.000 3.316 193 c HA 0.528 5.101 4.570 0.005 0.000 0.360 193 c C -1.267 172.907 174.090 0.141 0.000 1.560 193 c CA -0.528 55.851 56.329 0.083 0.000 1.229 193 c CB 0.996 43.532 42.510 0.044 0.000 1.823 193 c HN 1.013 nan 8.230 nan 0.000 0.440 194 Q N 0.731 120.631 119.800 0.166 0.000 2.283 194 Q HA 0.411 4.754 4.340 0.005 0.000 0.301 194 Q C 1.003 177.229 176.000 0.377 0.000 1.063 194 Q CA 2.161 58.115 55.803 0.252 0.000 0.952 194 Q CB 0.159 29.058 28.738 0.268 0.000 1.166 194 Q HN 1.523 nan 8.270 nan 0.000 0.381 195 G N 2.605 111.621 108.800 0.359 0.000 2.213 195 G HA2 -0.236 3.727 3.960 0.005 0.000 0.236 195 G HA3 -0.236 3.727 3.960 0.005 0.000 0.236 195 G C 0.495 175.647 174.900 0.420 0.000 0.991 195 G CA 0.173 45.534 45.100 0.436 0.000 0.629 195 G HN 0.628 nan 8.290 nan 0.000 0.517 196 D N 0.842 121.416 120.400 0.290 0.000 2.346 196 D HA 0.197 4.840 4.640 0.005 0.000 0.206 196 D C 1.425 177.839 176.300 0.189 0.000 1.001 196 D CA 0.677 54.812 54.000 0.225 0.000 0.871 196 D CB 0.088 40.984 40.800 0.160 0.000 0.943 196 D HN 0.335 nan 8.370 nan 0.000 0.518 197 S N -0.558 115.258 115.700 0.194 0.000 2.573 197 S HA 0.246 4.719 4.470 0.005 0.000 0.297 197 S C 1.548 176.189 174.600 0.069 0.000 1.280 197 S CA 1.019 59.325 58.200 0.177 0.000 1.061 197 S CB 0.730 64.118 63.200 0.314 0.000 0.812 197 S HN 0.500 nan 8.310 nan 0.000 0.500 198 G N 2.265 111.090 108.800 0.041 0.000 2.253 198 G HA2 -0.199 3.764 3.960 0.005 0.000 0.251 198 G HA3 -0.199 3.764 3.960 0.005 0.000 0.251 198 G C 0.455 175.394 174.900 0.066 0.000 0.998 198 G CA 0.102 45.203 45.100 0.002 0.000 0.621 198 G HN 1.130 nan 8.290 nan 0.000 0.524 199 G N 0.786 109.649 108.800 0.105 0.000 2.621 199 G HA2 0.627 4.590 3.960 0.005 0.000 0.271 199 G HA3 0.627 4.590 3.960 0.005 0.000 0.271 199 G C -2.140 172.845 174.900 0.141 0.000 1.236 199 G CA -0.334 44.840 45.100 0.124 0.000 0.958 199 G HN 0.349 nan 8.290 nan 0.000 0.512 200 P HA 0.334 nan 4.420 nan 0.000 0.282 200 P C -0.829 176.536 177.300 0.108 0.000 1.249 200 P CA -0.400 62.797 63.100 0.161 0.000 0.806 200 P CB 1.887 33.769 31.700 0.304 0.000 0.984 201 V N 3.678 123.634 119.914 0.071 0.000 2.376 201 V HA 0.236 4.360 4.120 0.005 0.000 0.287 201 V C 0.224 176.330 176.094 0.021 0.000 1.015 201 V CA -0.657 61.644 62.300 0.002 0.000 0.834 201 V CB 1.785 33.561 31.823 -0.077 0.000 1.001 201 V HN 0.268 nan 8.190 nan 0.000 0.428 202 V N 4.207 124.127 119.914 0.010 0.000 2.417 202 V HA 0.496 4.620 4.120 0.005 0.000 0.291 202 V C -0.313 175.766 176.094 -0.026 0.000 1.024 202 V CA -0.278 62.002 62.300 -0.034 0.000 0.861 202 V CB 1.755 33.542 31.823 -0.060 0.000 0.985 202 V HN 0.993 nan 8.190 nan 0.000 0.436 203 c N 2.744 121.315 118.600 -0.049 0.000 2.397 203 c HA 0.494 5.067 4.570 0.005 0.000 0.325 203 c C 0.858 174.917 174.090 -0.051 0.000 1.201 203 c CA -0.871 55.428 56.329 -0.050 0.000 1.377 203 c CB 0.544 43.006 42.510 -0.079 0.000 2.038 203 c HN 0.976 nan 8.230 nan 0.000 0.457 204 S N 1.719 117.398 115.700 -0.036 0.000 3.477 204 S HA -0.102 4.371 4.470 0.005 0.000 0.371 204 S C 1.290 175.868 174.600 -0.037 0.000 0.965 204 S CA 1.696 59.877 58.200 -0.031 0.000 1.239 204 S CB -1.270 61.910 63.200 -0.034 0.000 0.918 204 S HN 2.360 nan 8.310 nan 0.000 0.498 205 G N -0.315 108.461 108.800 -0.040 0.000 2.155 205 G HA2 -0.307 3.656 3.960 0.005 0.000 0.257 205 G HA3 -0.307 3.656 3.960 0.005 0.000 0.257 205 G C -0.209 174.637 174.900 -0.091 0.000 0.983 205 G CA 0.740 45.806 45.100 -0.056 0.000 0.676 205 G HN 0.571 nan 8.290 nan 0.000 0.528 206 K N -0.459 119.885 120.400 -0.093 0.000 2.316 206 K HA 0.578 4.901 4.320 0.005 0.000 0.251 206 K C -0.448 176.090 176.600 -0.104 0.000 0.934 206 K CA -1.374 54.858 56.287 -0.091 0.000 0.802 206 K CB 2.225 34.688 32.500 -0.061 0.000 1.171 206 K HN 0.219 nan 8.250 nan 0.000 0.426 207 L N 3.772 124.933 121.223 -0.103 0.000 2.454 207 L HA 0.045 4.389 4.340 0.005 0.000 0.284 207 L C 0.923 177.800 176.870 0.012 0.000 1.139 207 L CA 0.772 55.573 54.840 -0.064 0.000 0.911 207 L CB 0.133 42.159 42.059 -0.056 0.000 1.262 207 L HN 0.433 nan 8.230 nan 0.000 0.453 208 Q N 3.406 123.224 119.800 0.029 0.000 2.391 208 Q HA 0.373 4.716 4.340 0.005 0.000 0.211 208 Q C 0.585 176.740 176.000 0.257 0.000 0.908 208 Q CA 0.642 56.481 55.803 0.059 0.000 0.920 208 Q CB 1.068 29.762 28.738 -0.075 0.000 1.056 208 Q HN 0.762 nan 8.270 nan 0.000 0.523 209 G N 0.161 109.133 108.800 0.287 0.000 2.672 209 G HA2 0.670 4.633 3.960 0.005 0.000 0.292 209 G HA3 0.670 4.633 3.960 0.005 0.000 0.292 209 G C -1.306 173.724 174.900 0.216 0.000 1.375 209 G CA -0.594 44.729 45.100 0.372 0.000 0.890 209 G HN 0.017 nan 8.290 nan 0.000 0.476 210 I N 0.824 121.521 120.570 0.213 0.000 2.436 210 I HA 0.252 4.425 4.170 0.005 0.000 0.289 210 I C 0.039 176.297 176.117 0.236 0.000 1.010 210 I CA -1.064 60.342 61.300 0.177 0.000 1.098 210 I CB 2.272 40.336 38.000 0.107 0.000 1.266 210 I HN 0.122 nan 8.210 nan 0.000 0.434 211 V N 5.155 125.226 119.914 0.262 0.000 2.509 211 V HA -0.038 4.086 4.120 0.005 0.000 0.297 211 V C 0.831 176.975 176.094 0.083 0.000 1.014 211 V CA 0.816 63.232 62.300 0.192 0.000 1.127 211 V CB 0.746 32.691 31.823 0.204 0.000 0.925 211 V HN 0.991 nan 8.190 nan 0.000 0.480 212 S N 4.948 120.594 115.700 -0.089 0.000 3.334 212 S HA 0.372 4.845 4.470 0.005 0.000 0.224 212 S C -0.115 174.569 174.600 0.139 0.000 0.959 212 S CA 0.051 58.331 58.200 0.134 0.000 0.815 212 S CB 0.592 63.868 63.200 0.128 0.000 0.861 212 S HN 0.886 nan 8.310 nan 0.000 0.596 213 W N 0.098 121.228 121.300 -0.284 0.000 2.959 213 W HA 0.636 5.299 4.660 0.005 0.000 0.358 213 W C -0.554 175.787 176.519 -0.297 0.000 1.228 213 W CA -0.485 56.702 57.345 -0.264 0.000 1.183 213 W CB 0.360 29.666 29.460 -0.257 0.000 1.467 213 W HN 0.647 nan 8.180 nan 0.000 0.578 214 G N -0.079 108.746 108.800 0.042 0.000 2.451 214 G HA2 0.375 4.338 3.960 0.005 0.000 0.292 214 G HA3 0.375 4.338 3.960 0.005 0.000 0.292 214 G C -1.870 173.169 174.900 0.232 0.000 1.427 214 G CA -0.845 44.190 45.100 -0.108 0.000 0.792 214 G HN 0.451 nan 8.290 nan 0.000 0.498 215 S N 1.068 116.967 115.700 0.332 0.000 2.494 215 S HA 0.518 4.992 4.470 0.005 0.000 0.312 215 S C 1.145 175.841 174.600 0.160 0.000 1.121 215 S CA 0.853 59.224 58.200 0.285 0.000 1.068 215 S CB -0.050 63.340 63.200 0.317 0.000 1.141 215 S HN 2.151 nan 8.310 nan 0.000 0.527 216 G N 2.630 111.505 108.800 0.125 0.000 2.575 216 G HA2 -0.263 3.701 3.960 0.005 0.000 0.267 216 G HA3 -0.263 3.701 3.960 0.005 0.000 0.267 216 G C -0.245 174.700 174.900 0.075 0.000 1.264 216 G CA -0.025 45.127 45.100 0.087 0.000 0.935 216 G HN 0.844 nan 8.290 nan 0.000 0.568 217 c N -0.471 118.164 118.600 0.059 0.000 2.535 217 c HA 0.856 5.429 4.570 0.005 0.000 0.319 217 c C 1.130 175.247 174.090 0.046 0.000 1.171 217 c CA 0.705 57.064 56.329 0.050 0.000 1.394 217 c CB 0.499 43.033 42.510 0.040 0.000 1.990 217 c HN 2.692 nan 8.230 nan 0.000 0.466 218 A N 1.931 124.785 122.820 0.056 0.000 2.860 218 A HA -0.168 4.155 4.320 0.005 0.000 0.267 218 A C 0.187 177.797 177.584 0.044 0.000 1.421 218 A CA 0.924 52.994 52.037 0.054 0.000 0.831 218 A CB -1.575 17.445 19.000 0.033 0.000 1.041 218 A HN 0.849 nan 8.150 nan 0.000 0.623 219 Q N 0.313 120.141 119.800 0.046 0.000 2.259 219 Q HA 0.373 4.716 4.340 0.005 0.000 0.246 219 Q C 0.323 176.338 176.000 0.026 0.000 0.920 219 Q CA -0.208 55.615 55.803 0.033 0.000 0.895 219 Q CB 0.724 29.482 28.738 0.034 0.000 1.220 219 Q HN 0.602 nan 8.270 nan 0.000 0.439 220 K N 2.387 122.796 120.400 0.015 0.000 2.489 220 K HA -0.048 4.276 4.320 0.005 0.000 0.278 220 K C 0.171 176.760 176.600 -0.018 0.000 1.000 220 K CA 0.104 56.395 56.287 0.008 0.000 1.012 220 K CB 0.264 32.766 32.500 0.004 0.000 0.903 220 K HN 0.561 nan 8.250 nan 0.000 0.485 221 N N 1.203 119.886 118.700 -0.027 0.000 2.863 221 N HA -0.155 4.589 4.740 0.005 0.000 0.245 221 N C -1.017 174.397 175.510 -0.159 0.000 1.001 221 N CA 1.171 54.176 53.050 -0.075 0.000 0.901 221 N CB -0.506 37.933 38.487 -0.080 0.000 1.124 221 N HN 0.529 nan 8.380 nan 0.000 0.582 222 K N -0.041 120.293 120.400 -0.109 0.000 2.827 222 K HA 0.318 4.641 4.320 0.005 0.000 0.186 222 K C -2.478 174.146 176.600 0.040 0.000 1.093 222 K CA -1.101 55.097 56.287 -0.148 0.000 0.993 222 K CB 2.281 34.746 32.500 -0.059 0.000 1.199 222 K HN 0.106 nan 8.250 nan 0.000 0.598 223 P HA 0.068 nan 4.420 nan 0.000 0.274 223 P C 0.463 177.805 177.300 0.071 0.000 1.256 223 P CA -0.150 63.009 63.100 0.098 0.000 0.795 223 P CB 0.799 32.547 31.700 0.080 0.000 1.038 224 G N -0.166 108.643 108.800 0.016 0.000 2.491 224 G HA2 0.387 4.351 3.960 0.005 0.000 0.242 224 G HA3 0.387 4.351 3.960 0.005 0.000 0.242 224 G C -0.504 174.083 174.900 -0.523 0.000 1.266 224 G CA -0.330 44.616 45.100 -0.257 0.000 0.844 224 G HN 0.344 nan 8.290 nan 0.000 0.571 225 V N 1.676 120.941 119.914 -1.083 0.000 2.513 225 V HA 0.524 4.648 4.120 0.005 0.000 0.299 225 V C -0.965 174.343 176.094 -1.310 0.000 1.035 225 V CA -0.666 60.925 62.300 -1.183 0.000 0.889 225 V CB 1.184 31.905 31.823 -1.838 0.000 0.988 225 V HN 0.643 nan 8.190 nan 0.000 0.440 226 Y N 0.417 120.315 120.300 -0.671 0.000 2.477 226 Y HA 0.481 5.034 4.550 0.005 0.000 0.347 226 Y C 0.667 176.315 175.900 -0.420 0.000 0.981 226 Y CA -0.838 56.889 58.100 -0.622 0.000 1.033 226 Y CB 2.024 39.829 38.460 -1.092 0.000 1.245 226 Y HN 0.566 nan 8.280 nan 0.000 0.455 227 T N 2.680 117.232 114.554 -0.004 0.000 2.916 227 T HA 0.067 4.421 4.350 0.005 0.000 0.303 227 T C 0.011 174.884 174.700 0.288 0.000 1.025 227 T CA -0.446 61.730 62.100 0.127 0.000 1.142 227 T CB 0.237 69.157 68.868 0.086 0.000 0.947 227 T HN 0.390 nan 8.240 nan 0.000 0.544 228 K N 3.700 124.344 120.400 0.407 0.000 2.206 228 K HA 0.247 4.570 4.320 0.005 0.000 0.268 228 K C 0.964 177.812 176.600 0.413 0.000 1.111 228 K CA -0.338 56.248 56.287 0.498 0.000 0.955 228 K CB -0.030 32.712 32.500 0.403 0.000 1.406 228 K HN 0.383 nan 8.250 nan 0.000 0.427 229 V N 3.171 123.307 119.914 0.369 0.000 2.490 229 V HA -0.332 3.791 4.120 0.005 0.000 0.250 229 V C 2.285 178.541 176.094 0.270 0.000 1.061 229 V CA 1.852 64.359 62.300 0.344 0.000 1.064 229 V CB -0.920 31.039 31.823 0.226 0.000 0.670 229 V HN 0.994 nan 8.190 nan 0.000 0.461 230 c N 0.352 119.041 118.600 0.149 0.000 2.419 230 c HA -0.077 4.496 4.570 0.005 0.000 0.283 230 c C 2.223 176.324 174.090 0.018 0.000 1.373 230 c CA 0.567 56.934 56.329 0.065 0.000 1.781 230 c CB -1.680 40.835 42.510 0.008 0.000 1.886 230 c HN 0.575 nan 8.230 nan 0.000 0.520 231 N N 0.022 118.695 118.700 -0.046 0.000 2.494 231 N HA 0.032 4.776 4.740 0.005 0.000 0.182 231 N C 0.579 175.834 175.510 -0.425 0.000 1.076 231 N CA 0.951 53.831 53.050 -0.283 0.000 0.908 231 N CB -0.367 37.829 38.487 -0.485 0.000 0.967 231 N HN 0.755 nan 8.380 nan 0.000 0.449 232 Y N -0.723 119.650 120.300 0.122 0.000 2.584 232 Y HA 0.157 4.710 4.550 0.006 0.000 0.254 232 Y C 1.799 177.835 175.900 0.226 0.000 1.177 232 Y CA -0.477 57.751 58.100 0.213 0.000 1.216 232 Y CB -0.013 38.597 38.460 0.250 0.000 1.172 232 Y HN -0.136 nan 8.280 nan 0.000 0.529 233 V N -3.249 116.790 119.914 0.208 0.000 2.427 233 V HA -0.214 3.909 4.120 0.005 0.000 0.248 233 V C 2.262 178.423 176.094 0.111 0.000 1.051 233 V CA 2.120 64.505 62.300 0.142 0.000 1.048 233 V CB -0.823 31.044 31.823 0.073 0.000 0.666 233 V HN 0.353 nan 8.190 nan 0.000 0.456 234 S N -0.466 115.304 115.700 0.116 0.000 2.356 234 S HA -0.258 4.215 4.470 0.005 0.000 0.223 234 S C 1.589 176.259 174.600 0.116 0.000 1.032 234 S CA 1.853 60.107 58.200 0.089 0.000 1.005 234 S CB -0.680 62.572 63.200 0.086 0.000 0.867 234 S HN 0.880 nan 8.310 nan 0.000 0.449 235 W N 1.792 123.133 121.300 0.069 0.000 2.358 235 W HA -0.028 4.635 4.660 0.005 0.000 0.303 235 W C 1.736 178.256 176.519 0.001 0.000 1.208 235 W CA 1.384 58.771 57.345 0.070 0.000 1.274 235 W CB -0.514 29.081 29.460 0.225 0.000 1.138 235 W HN 0.306 nan 8.180 nan 0.000 0.515 236 I N 0.776 121.350 120.570 0.007 0.000 2.179 236 I HA -0.346 3.827 4.170 0.005 0.000 0.242 236 I C 2.462 178.336 176.117 -0.406 0.000 1.088 236 I CA 1.762 62.887 61.300 -0.292 0.000 1.357 236 I CB -0.651 37.337 38.000 -0.021 0.000 1.051 236 I HN -0.089 nan 8.210 nan 0.000 0.409 237 K N 0.312 120.576 120.400 -0.227 0.000 2.063 237 K HA -0.225 4.098 4.320 0.005 0.000 0.208 237 K C 2.209 178.645 176.600 -0.274 0.000 1.048 237 K CA 1.494 57.647 56.287 -0.223 0.000 0.928 237 K CB -0.151 32.280 32.500 -0.115 0.000 0.713 237 K HN 0.397 nan 8.250 nan 0.000 0.442 238 Q N -0.243 119.399 119.800 -0.263 0.000 2.046 238 Q HA -0.120 4.223 4.340 0.005 0.000 0.200 238 Q C 2.144 177.929 176.000 -0.359 0.000 0.975 238 Q CA 1.786 57.441 55.803 -0.247 0.000 0.836 238 Q CB -0.139 28.496 28.738 -0.173 0.000 0.896 238 Q HN 0.313 nan 8.270 nan 0.000 0.428 239 T N 1.538 115.734 114.554 -0.597 0.000 2.684 239 T HA -0.148 4.205 4.350 0.005 0.000 0.267 239 T C 1.906 176.214 174.700 -0.652 0.000 1.036 239 T CA 1.149 62.837 62.100 -0.688 0.000 1.148 239 T CB -0.242 67.936 68.868 -1.151 0.000 0.863 239 T HN 0.196 nan 8.240 nan 0.000 0.436 240 I N 1.287 121.356 120.570 -0.835 0.000 2.226 240 I HA -0.174 3.999 4.170 0.005 0.000 0.245 240 I C 2.883 178.788 176.117 -0.355 0.000 1.100 240 I CA 1.097 61.838 61.300 -0.932 0.000 1.374 240 I CB -0.435 36.990 38.000 -0.957 0.000 1.057 240 I HN 0.199 nan 8.210 nan 0.000 0.413 241 A N -0.357 122.302 122.820 -0.268 0.000 1.969 241 A HA -0.130 4.193 4.320 0.005 0.000 0.218 241 A C 2.254 179.792 177.584 -0.076 0.000 1.169 241 A CA 1.883 53.843 52.037 -0.129 0.000 0.635 241 A CB -0.372 18.557 19.000 -0.119 0.000 0.810 241 A HN 0.401 nan 8.150 nan 0.000 0.445 242 S N -0.214 115.425 115.700 -0.102 0.000 2.557 242 S HA 0.204 4.677 4.470 0.005 0.000 0.223 242 S C 0.320 174.924 174.600 0.007 0.000 0.969 242 S CA -0.533 57.638 58.200 -0.048 0.000 0.927 242 S CB -0.055 63.102 63.200 -0.071 0.000 0.806 242 S HN 0.592 nan 8.310 nan 0.000 0.489 243 N N 0.000 118.741 118.700 0.068 0.000 1.763 243 N HA 0.000 4.743 4.740 0.005 0.000 0.220 243 N CA 0.000 53.161 53.050 0.185 0.000 0.885 243 N CB 0.000 38.650 38.487 0.272 0.000 1.341 243 N HN 0.000 nan 8.380 nan 0.000 0.667