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 3ak9_1_I DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 2.682 123.915 121.223 0.017 0.000 2.461 14 L HA 0.331 4.655 4.340 -0.026 0.000 0.272 14 L C 0.314 177.201 176.870 0.028 0.000 1.197 14 L CA -0.383 54.466 54.840 0.014 0.000 0.836 14 L CB 0.474 42.536 42.059 0.006 0.000 1.105 14 L HN 0.236 nan 8.230 nan 0.000 0.477 15 L N 2.117 123.353 121.223 0.021 0.000 2.417 15 L HA 0.155 4.480 4.340 -0.026 0.000 0.268 15 L C -0.159 176.742 176.870 0.051 0.000 1.158 15 L CA -0.417 54.450 54.840 0.044 0.000 0.819 15 L CB 0.245 42.321 42.059 0.027 0.000 1.112 15 L HN 0.413 nan 8.230 nan 0.000 0.458 16 Y N 1.912 122.209 120.300 -0.006 0.000 2.620 16 Y HA 0.156 4.690 4.550 -0.025 0.000 0.330 16 Y C 0.312 176.207 175.900 -0.008 0.000 1.186 16 Y CA 0.493 58.589 58.100 -0.006 0.000 1.467 16 Y CB 0.717 39.174 38.460 -0.005 0.000 1.262 16 Y HN 0.558 nan 8.280 nan 0.000 0.550 17 T N 5.806 119.729 114.554 -1.053 0.000 2.932 17 T HA 0.349 4.683 4.350 -0.026 0.000 0.318 17 T C 0.430 174.552 174.700 -0.964 0.000 1.265 17 T CA -0.831 60.756 62.100 -0.855 0.000 1.036 17 T CB 1.175 69.835 68.868 -0.347 0.000 1.209 17 T HN 0.800 nan 8.240 nan 0.000 0.484 18 R N 1.604 121.767 120.500 -0.562 0.000 2.285 18 R HA 0.069 4.393 4.340 -0.026 0.000 0.213 18 R C 0.968 177.169 176.300 -0.165 0.000 1.068 18 R CA 0.090 56.040 56.100 -0.249 0.000 1.004 18 R CB -0.106 30.150 30.300 -0.074 0.000 0.873 18 R HN 0.462 nan 8.270 nan 0.000 0.467 19 N N 2.541 121.133 118.700 -0.179 0.000 2.411 19 N HA -0.108 4.617 4.740 -0.026 0.000 0.265 19 N C -0.212 175.233 175.510 -0.108 0.000 1.266 19 N CA 0.469 53.447 53.050 -0.120 0.000 0.889 19 N CB 0.799 39.215 38.487 -0.117 0.000 1.069 19 N HN 0.164 nan 8.380 nan 0.000 0.476 20 D N 2.657 123.015 120.400 -0.070 0.000 2.358 20 D HA 0.009 4.634 4.640 -0.026 0.000 0.224 20 D C 0.155 176.430 176.300 -0.042 0.000 1.123 20 D CA -0.338 53.633 54.000 -0.050 0.000 0.833 20 D CB -0.322 40.460 40.800 -0.030 0.000 0.946 20 D HN 0.101 nan 8.370 nan 0.000 0.505 21 V N 1.833 121.717 119.914 -0.050 0.000 2.814 21 V HA -0.002 4.102 4.120 -0.026 0.000 0.307 21 V C 1.282 177.356 176.094 -0.034 0.000 1.089 21 V CA 0.078 62.353 62.300 -0.042 0.000 1.212 21 V CB 0.433 32.226 31.823 -0.049 0.000 0.912 21 V HN 0.493 nan 8.190 nan 0.000 0.497 22 S N 3.306 118.991 115.700 -0.024 0.000 2.573 22 S HA 0.040 4.494 4.470 -0.026 0.000 0.277 22 S C 1.132 175.723 174.600 -0.016 0.000 1.346 22 S CA 0.343 58.533 58.200 -0.016 0.000 1.034 22 S CB 0.706 63.900 63.200 -0.011 0.000 0.879 22 S HN 0.873 nan 8.310 nan 0.000 0.528 23 E N 1.385 121.580 120.200 -0.008 0.000 2.097 23 E HA -0.208 4.127 4.350 -0.026 0.000 0.196 23 E C 2.023 178.620 176.600 -0.005 0.000 1.000 23 E CA 1.532 57.929 56.400 -0.005 0.000 0.804 23 E CB -0.421 29.281 29.700 0.004 0.000 0.740 23 E HN 0.772 nan 8.360 nan 0.000 0.454 24 S N 0.224 115.922 115.700 -0.003 0.000 2.368 24 S HA -0.171 4.283 4.470 -0.026 0.000 0.225 24 S C 1.537 176.134 174.600 -0.005 0.000 1.030 24 S CA 1.677 59.876 58.200 -0.002 0.000 0.999 24 S CB -0.314 62.885 63.200 -0.001 0.000 0.844 24 S HN 0.303 nan 8.310 nan 0.000 0.459 25 D N 0.963 121.358 120.400 -0.009 0.000 2.117 25 D HA -0.033 4.591 4.640 -0.026 0.000 0.198 25 D C 2.089 178.379 176.300 -0.017 0.000 0.982 25 D CA 0.998 54.991 54.000 -0.012 0.000 0.828 25 D CB -0.243 40.546 40.800 -0.018 0.000 0.967 25 D HN 0.469 nan 8.370 nan 0.000 0.464 26 K N 0.652 121.039 120.400 -0.021 0.000 2.032 26 K HA -0.137 4.168 4.320 -0.026 0.000 0.209 26 K C 2.109 178.699 176.600 -0.016 0.000 1.048 26 K CA 1.136 57.407 56.287 -0.026 0.000 0.927 26 K CB 0.005 32.487 32.500 -0.030 0.000 0.712 26 K HN 0.070 nan 8.250 nan 0.000 0.441 27 K N 0.327 120.722 120.400 -0.008 0.000 2.057 27 K HA -0.094 4.211 4.320 -0.026 0.000 0.206 27 K C 2.246 178.848 176.600 0.004 0.000 1.050 27 K CA 1.203 57.489 56.287 -0.002 0.000 0.935 27 K CB -0.146 32.355 32.500 0.001 0.000 0.715 27 K HN 0.141 nan 8.250 nan 0.000 0.439 28 A N 0.917 123.740 122.820 0.005 0.000 1.902 28 A HA -0.156 4.148 4.320 -0.026 0.000 0.217 28 A C 2.201 179.798 177.584 0.021 0.000 1.181 28 A CA 2.051 54.095 52.037 0.013 0.000 0.623 28 A CB -0.905 18.102 19.000 0.011 0.000 0.818 28 A HN 0.256 nan 8.150 nan 0.000 0.443 29 T N -0.476 114.084 114.554 0.010 0.000 2.812 29 T HA -0.080 4.254 4.350 -0.026 0.000 0.264 29 T C 1.877 176.587 174.700 0.016 0.000 1.042 29 T CA 1.359 63.465 62.100 0.009 0.000 1.140 29 T CB -0.414 68.436 68.868 -0.031 0.000 0.870 29 T HN 0.136 nan 8.240 nan 0.000 0.445 30 V N 1.548 121.463 119.914 0.002 0.000 2.332 30 V HA -0.227 3.878 4.120 -0.026 0.000 0.248 30 V C 2.546 178.655 176.094 0.026 0.000 1.055 30 V CA 2.008 64.311 62.300 0.005 0.000 1.038 30 V CB -0.571 31.250 31.823 -0.003 0.000 0.651 30 V HN 0.553 nan 8.190 nan 0.000 0.450 31 E N -0.124 120.093 120.200 0.028 0.000 2.077 31 E HA -0.217 4.117 4.350 -0.026 0.000 0.193 31 E C 2.222 178.853 176.600 0.052 0.000 0.989 31 E CA 1.403 57.822 56.400 0.032 0.000 0.800 31 E CB -0.138 29.576 29.700 0.023 0.000 0.746 31 E HN 0.578 nan 8.360 nan 0.000 0.452 32 L N 0.375 121.648 121.223 0.083 0.000 2.046 32 L HA -0.205 4.120 4.340 -0.026 0.000 0.208 32 L C 2.586 179.583 176.870 0.212 0.000 1.077 32 L CA 0.852 55.774 54.840 0.135 0.000 0.747 32 L CB -0.377 41.822 42.059 0.233 0.000 0.896 32 L HN 0.244 nan 8.230 nan 0.000 0.432 33 L N -0.395 120.964 121.223 0.226 0.000 2.046 33 L HA -0.206 4.118 4.340 -0.026 0.000 0.208 33 L C 2.404 179.334 176.870 0.099 0.000 1.077 33 L CA 1.069 56.035 54.840 0.209 0.000 0.747 33 L CB -0.587 41.508 42.059 0.060 0.000 0.896 33 L HN 0.330 nan 8.230 nan 0.000 0.432 34 N N 0.047 118.782 118.700 0.058 0.000 2.223 34 N HA -0.143 4.581 4.740 -0.026 0.000 0.185 34 N C 1.932 177.461 175.510 0.033 0.000 1.016 34 N CA 1.035 54.106 53.050 0.035 0.000 0.863 34 N CB -0.130 38.373 38.487 0.025 0.000 0.983 34 N HN 0.288 nan 8.380 nan 0.000 0.429 35 R N 0.529 121.047 120.500 0.030 0.000 2.081 35 R HA -0.051 4.273 4.340 -0.026 0.000 0.235 35 R C 2.007 178.319 176.300 0.019 0.000 1.131 35 R CA 1.033 57.142 56.100 0.015 0.000 0.960 35 R CB 0.016 30.312 30.300 -0.006 0.000 0.856 35 R HN 0.255 nan 8.270 nan 0.000 0.436 36 Q N 0.048 119.848 119.800 0.000 0.000 2.083 36 Q HA -0.078 4.246 4.340 -0.026 0.000 0.198 36 Q C 2.331 178.357 176.000 0.043 0.000 0.969 36 Q CA 1.113 56.914 55.803 -0.004 0.000 0.838 36 Q CB -0.413 28.231 28.738 -0.156 0.000 0.900 36 Q HN 0.188 nan 8.270 nan 0.000 0.436 37 V N 1.550 121.464 119.914 0.001 0.000 2.282 37 V HA -0.284 3.820 4.120 -0.026 0.000 0.249 37 V C 2.385 178.533 176.094 0.090 0.000 1.057 37 V CA 1.703 64.017 62.300 0.023 0.000 1.032 37 V CB -0.635 31.195 31.823 0.012 0.000 0.645 37 V HN 0.255 nan 8.190 nan 0.000 0.447 38 I N 0.384 120.996 120.570 0.071 0.000 2.127 38 I HA -0.358 3.796 4.170 -0.026 0.000 0.241 38 I C 2.805 178.972 176.117 0.083 0.000 1.075 38 I CA 2.347 63.686 61.300 0.065 0.000 1.334 38 I CB -0.482 37.544 38.000 0.044 0.000 1.040 38 I HN 0.521 nan 8.210 nan 0.000 0.405 39 Q N 0.013 119.877 119.800 0.106 0.000 2.230 39 Q HA -0.153 4.171 4.340 -0.026 0.000 0.202 39 Q C 2.092 178.140 176.000 0.080 0.000 0.963 39 Q CA 1.346 57.193 55.803 0.073 0.000 0.866 39 Q CB -0.463 28.298 28.738 0.038 0.000 0.931 39 Q HN 0.326 nan 8.270 nan 0.000 0.452 40 F N 1.482 121.399 119.950 -0.055 0.000 2.146 40 F HA -0.021 4.491 4.527 -0.026 0.000 0.298 40 F C 2.066 177.842 175.800 -0.040 0.000 1.096 40 F CA 0.735 58.702 58.000 -0.054 0.000 1.275 40 F CB -0.172 38.821 39.000 -0.012 0.000 1.008 40 F HN 0.010 nan 8.300 nan 0.000 0.480 41 I N -0.313 120.356 120.570 0.165 0.000 2.179 41 I HA -0.302 3.853 4.170 -0.026 0.000 0.242 41 I C 2.242 178.376 176.117 0.028 0.000 1.088 41 I CA 1.707 63.057 61.300 0.082 0.000 1.357 41 I CB -0.437 37.605 38.000 0.069 0.000 1.051 41 I HN 0.042 nan 8.210 nan 0.000 0.409 42 D N 0.894 121.305 120.400 0.018 0.000 2.117 42 D HA -0.197 4.427 4.640 -0.026 0.000 0.197 42 D C 2.022 178.286 176.300 -0.060 0.000 0.987 42 D CA 1.153 55.147 54.000 -0.009 0.000 0.829 42 D CB -0.046 40.754 40.800 0.001 0.000 0.961 42 D HN 0.110 nan 8.370 nan 0.000 0.460 43 L N 0.367 121.519 121.223 -0.118 0.000 2.131 43 L HA -0.118 4.206 4.340 -0.026 0.000 0.210 43 L C 2.375 179.139 176.870 -0.175 0.000 1.092 43 L CA 1.921 56.628 54.840 -0.222 0.000 0.759 43 L CB -0.799 40.986 42.059 -0.456 0.000 0.903 43 L HN 0.146 nan 8.230 nan 0.000 0.435 44 S N -1.192 114.442 115.700 -0.109 0.000 2.383 44 S HA -0.180 4.274 4.470 -0.026 0.000 0.227 44 S C 2.017 176.550 174.600 -0.110 0.000 1.026 44 S CA 1.366 59.520 58.200 -0.076 0.000 0.981 44 S CB -0.831 62.362 63.200 -0.013 0.000 0.818 44 S HN 0.480 nan 8.310 nan 0.000 0.472 45 L N 0.541 121.712 121.223 -0.087 0.000 2.056 45 L HA 0.030 4.354 4.340 -0.026 0.000 0.207 45 L C 2.665 179.428 176.870 -0.179 0.000 1.078 45 L CA 1.253 56.036 54.840 -0.095 0.000 0.749 45 L CB -0.622 41.424 42.059 -0.023 0.000 0.901 45 L HN 0.300 nan 8.230 nan 0.000 0.433 46 I N -0.362 120.095 120.570 -0.188 0.000 2.264 46 I HA -0.286 3.869 4.170 -0.026 0.000 0.248 46 I C 2.503 178.386 176.117 -0.390 0.000 1.111 46 I CA 1.476 62.572 61.300 -0.339 0.000 1.382 46 I CB -0.383 37.474 38.000 -0.238 0.000 1.060 46 I HN 0.260 nan 8.210 nan 0.000 0.418 47 T N 0.369 114.789 114.554 -0.223 0.000 2.746 47 T HA -0.138 4.197 4.350 -0.026 0.000 0.267 47 T C 1.975 176.455 174.700 -0.366 0.000 1.039 47 T CA 1.026 63.025 62.100 -0.168 0.000 1.142 47 T CB -0.050 68.801 68.868 -0.027 0.000 0.866 47 T HN 0.122 nan 8.240 nan 0.000 0.444 48 K N 1.137 121.231 120.400 -0.511 0.000 2.057 48 K HA -0.033 4.272 4.320 -0.026 0.000 0.206 48 K C 2.396 178.319 176.600 -1.127 0.000 1.050 48 K CA 1.144 56.852 56.287 -0.966 0.000 0.935 48 K CB -0.629 31.217 32.500 -1.090 0.000 0.715 48 K HN 0.297 nan 8.250 nan 0.000 0.439 49 Q N 0.874 120.295 119.800 -0.632 0.000 2.077 49 Q HA -0.127 4.197 4.340 -0.026 0.000 0.206 49 Q C 1.829 177.737 176.000 -0.153 0.000 0.989 49 Q CA 2.274 57.944 55.803 -0.222 0.000 0.853 49 Q CB -0.382 28.249 28.738 -0.178 0.000 0.907 49 Q HN 0.278 nan 8.270 nan 0.000 0.418 50 A N -0.864 121.775 122.820 -0.302 0.000 1.897 50 A HA -0.183 4.122 4.320 -0.026 0.000 0.215 50 A C 1.989 179.397 177.584 -0.293 0.000 1.181 50 A CA 1.652 53.520 52.037 -0.283 0.000 0.620 50 A CB -1.112 17.819 19.000 -0.114 0.000 0.821 50 A HN 0.731 nan 8.150 nan 0.000 0.443 51 H N -1.582 117.268 119.070 -0.368 0.000 2.321 51 H HA -0.233 4.307 4.556 -0.027 0.000 0.295 51 H C 1.776 177.148 175.328 0.073 0.000 1.102 51 H CA 2.602 58.480 56.048 -0.285 0.000 1.266 51 H CB -0.212 29.210 29.762 -0.567 0.000 1.363 51 H HN 0.617 nan 8.280 nan 0.000 0.492 52 W N 0.375 121.711 121.300 0.060 0.000 2.418 52 W HA 0.037 4.685 4.660 -0.021 0.000 0.292 52 W C 1.223 177.769 176.519 0.044 0.000 1.213 52 W CA 0.586 57.965 57.345 0.056 0.000 1.283 52 W CB -0.476 29.040 29.460 0.093 0.000 1.119 52 W HN 0.355 nan 8.180 nan 0.000 0.542 53 N N 0.046 118.875 118.700 0.216 0.000 2.214 53 N HA 0.072 4.796 4.740 -0.026 0.000 0.214 53 N C 0.341 175.928 175.510 0.129 0.000 1.132 53 N CA 0.133 53.299 53.050 0.194 0.000 0.856 53 N CB 0.214 38.867 38.487 0.277 0.000 1.020 53 N HN 0.183 nan 8.380 nan 0.000 0.509 54 M N 0.500 120.107 119.600 0.012 0.000 2.342 54 M HA 0.507 4.972 4.480 -0.026 0.000 0.332 54 M C -0.203 176.228 176.300 0.218 0.000 1.166 54 M CA -0.502 54.875 55.300 0.128 0.000 1.086 54 M CB 1.577 34.205 32.600 0.046 0.000 1.541 54 M HN -0.114 nan 8.290 nan 0.000 0.462 55 R N 1.055 121.668 120.500 0.187 0.000 2.663 55 R HA 0.945 5.269 4.340 -0.026 0.000 0.267 55 R C -0.654 175.698 176.300 0.085 0.000 1.038 55 R CA -0.565 55.541 56.100 0.010 0.000 0.886 55 R CB 1.367 31.585 30.300 -0.136 0.000 1.249 55 R HN 1.205 nan 8.270 nan 0.000 0.463 56 G N 0.285 109.113 108.800 0.047 0.000 2.316 56 G HA2 0.327 4.272 3.960 -0.026 0.000 0.349 56 G HA3 0.327 4.272 3.960 -0.026 0.000 0.349 56 G C -1.066 173.887 174.900 0.089 0.000 1.274 56 G CA -0.508 44.627 45.100 0.060 0.000 1.018 56 G HN 0.932 nan 8.290 nan 0.000 0.486 57 A N -0.169 122.689 122.820 0.063 0.000 2.567 57 A HA 0.466 4.770 4.320 -0.026 0.000 0.240 57 A C 1.334 178.958 177.584 0.066 0.000 1.053 57 A CA 1.844 53.913 52.037 0.053 0.000 0.755 57 A CB -0.255 18.764 19.000 0.031 0.000 0.978 57 A HN 2.575 nan 8.150 nan 0.000 0.507 58 N N 0.095 118.827 118.700 0.054 0.000 2.782 58 N HA -0.240 4.484 4.740 -0.026 0.000 0.251 58 N C 0.066 175.596 175.510 0.034 0.000 1.101 58 N CA 1.507 54.570 53.050 0.021 0.000 0.764 58 N CB -1.979 36.499 38.487 -0.016 0.000 1.122 58 N HN 0.822 nan 8.380 nan 0.000 0.561 59 F N 0.677 120.604 119.950 -0.039 0.000 2.046 59 F HA -0.090 4.423 4.527 -0.024 0.000 0.297 59 F C 2.067 177.842 175.800 -0.043 0.000 1.123 59 F CA 2.025 59.997 58.000 -0.046 0.000 1.199 59 F CB -0.608 38.351 39.000 -0.068 0.000 0.972 59 F HN 0.202 nan 8.300 nan 0.000 0.474 60 I N 0.964 121.394 120.570 -0.234 0.000 2.202 60 I HA -0.120 4.034 4.170 -0.026 0.000 0.242 60 I C 2.406 178.339 176.117 -0.306 0.000 1.091 60 I CA 1.759 62.826 61.300 -0.388 0.000 1.368 60 I CB -1.172 36.806 38.000 -0.035 0.000 1.058 60 I HN 0.229 nan 8.210 nan 0.000 0.410 61 A N -0.526 122.174 122.820 -0.200 0.000 1.930 61 A HA -0.117 4.187 4.320 -0.026 0.000 0.217 61 A C 2.360 179.792 177.584 -0.253 0.000 1.175 61 A CA 1.961 53.882 52.037 -0.194 0.000 0.627 61 A CB -1.144 17.761 19.000 -0.159 0.000 0.815 61 A HN 0.320 nan 8.150 nan 0.000 0.443 62 V N -0.556 119.202 119.914 -0.260 0.000 2.358 62 V HA -0.258 3.846 4.120 -0.026 0.000 0.246 62 V C 2.432 178.340 176.094 -0.310 0.000 1.047 62 V CA 2.399 64.535 62.300 -0.272 0.000 1.035 62 V CB -1.026 30.685 31.823 -0.186 0.000 0.658 62 V HN 0.856 nan 8.190 nan 0.000 0.452 63 H N 0.881 119.639 119.070 -0.521 0.000 2.289 63 H HA -0.222 4.318 4.556 -0.026 0.000 0.296 63 H C 2.270 177.460 175.328 -0.230 0.000 1.091 63 H CA 2.519 58.264 56.048 -0.505 0.000 1.274 63 H CB -0.027 29.096 29.762 -1.065 0.000 1.364 63 H HN 0.530 nan 8.280 nan 0.000 0.490 64 E N -0.283 119.762 120.200 -0.257 0.000 2.106 64 E HA -0.174 4.161 4.350 -0.026 0.000 0.192 64 E C 2.379 178.777 176.600 -0.336 0.000 0.984 64 E CA 0.963 57.218 56.400 -0.242 0.000 0.806 64 E CB -0.129 29.482 29.700 -0.149 0.000 0.750 64 E HN 0.565 nan 8.360 nan 0.000 0.458 65 M N 0.816 120.171 119.600 -0.409 0.000 2.108 65 M HA -0.191 4.274 4.480 -0.026 0.000 0.261 65 M C 1.949 177.672 176.300 -0.962 0.000 1.066 65 M CA 1.481 56.418 55.300 -0.605 0.000 1.107 65 M CB 0.015 32.251 32.600 -0.607 0.000 1.356 65 M HN 0.114 nan 8.290 nan 0.000 0.406 66 L N -0.180 120.573 121.223 -0.784 0.000 2.141 66 L HA -0.216 4.109 4.340 -0.026 0.000 0.209 66 L C 1.876 178.412 176.870 -0.556 0.000 1.094 66 L CA 0.875 55.283 54.840 -0.719 0.000 0.763 66 L CB -0.916 40.891 42.059 -0.421 0.000 0.908 66 L HN 0.279 nan 8.230 nan 0.000 0.437 67 D N 0.278 120.350 120.400 -0.546 0.000 2.144 67 D HA -0.127 4.497 4.640 -0.026 0.000 0.199 67 D C 2.152 178.276 176.300 -0.292 0.000 0.984 67 D CA 1.437 55.153 54.000 -0.474 0.000 0.834 67 D CB -0.225 40.320 40.800 -0.424 0.000 0.955 67 D HN 0.303 nan 8.370 nan 0.000 0.465 68 G N 0.034 108.661 108.800 -0.288 0.000 2.418 68 G HA2 -0.242 3.702 3.960 -0.026 0.000 0.217 68 G HA3 -0.242 3.702 3.960 -0.026 0.000 0.217 68 G C 1.352 176.213 174.900 -0.065 0.000 1.158 68 G CA 0.277 45.291 45.100 -0.144 0.000 0.771 68 G HN 0.152 nan 8.290 nan 0.000 0.545 69 F N 1.243 120.932 119.950 -0.434 0.000 2.134 69 F HA 0.027 4.547 4.527 -0.012 0.000 0.299 69 F C 2.627 178.309 175.800 -0.197 0.000 1.097 69 F CA 1.001 58.636 58.000 -0.608 0.000 1.264 69 F CB -1.037 37.621 39.000 -0.569 0.000 1.001 69 F HN 0.124 nan 8.300 nan 0.000 0.479 70 R N 0.643 121.151 120.500 0.013 0.000 2.083 70 R HA -0.148 4.176 4.340 -0.026 0.000 0.237 70 R C 2.022 178.333 176.300 0.018 0.000 1.137 70 R CA 2.384 58.471 56.100 -0.021 0.000 0.951 70 R CB -1.298 28.907 30.300 -0.158 0.000 0.851 70 R HN 0.189 nan 8.270 nan 0.000 0.434 71 T N 0.354 114.906 114.554 -0.003 0.000 2.720 71 T HA -0.139 4.195 4.350 -0.026 0.000 0.268 71 T C 1.777 176.522 174.700 0.075 0.000 1.037 71 T CA 1.691 63.803 62.100 0.020 0.000 1.144 71 T CB -0.560 68.308 68.868 0.000 0.000 0.864 71 T HN 0.478 nan 8.240 nan 0.000 0.444 72 A N 1.000 123.913 122.820 0.156 0.000 1.898 72 A HA 0.076 4.380 4.320 -0.026 0.000 0.216 72 A C 2.311 180.086 177.584 0.319 0.000 1.181 72 A CA 1.009 53.194 52.037 0.246 0.000 0.620 72 A CB -0.754 18.570 19.000 0.540 0.000 0.819 72 A HN 0.468 nan 8.150 nan 0.000 0.442 73 L N -0.669 120.765 121.223 0.353 0.000 2.017 73 L HA -0.181 4.144 4.340 -0.026 0.000 0.208 73 L C 2.789 179.841 176.870 0.304 0.000 1.073 73 L CA 1.842 56.914 54.840 0.386 0.000 0.745 73 L CB -1.062 41.118 42.059 0.201 0.000 0.894 73 L HN 0.335 nan 8.230 nan 0.000 0.432 74 T N -1.154 113.497 114.554 0.161 0.000 2.720 74 T HA -0.238 4.096 4.350 -0.026 0.000 0.268 74 T C 1.482 176.220 174.700 0.062 0.000 1.037 74 T CA 1.778 63.937 62.100 0.098 0.000 1.144 74 T CB -0.297 68.601 68.868 0.050 0.000 0.864 74 T HN 0.376 nan 8.240 nan 0.000 0.444 75 D N 0.571 120.982 120.400 0.017 0.000 2.084 75 D HA -0.164 4.460 4.640 -0.026 0.000 0.194 75 D C 2.068 178.311 176.300 -0.095 0.000 0.990 75 D CA 1.243 55.196 54.000 -0.079 0.000 0.826 75 D CB -0.136 40.561 40.800 -0.173 0.000 0.971 75 D HN 0.428 nan 8.370 nan 0.000 0.453 76 H N -0.434 118.684 119.070 0.081 0.000 2.353 76 H HA -0.051 4.493 4.556 -0.020 0.000 0.300 76 H C 2.312 177.581 175.328 -0.098 0.000 1.090 76 H CA 1.536 57.590 56.048 0.010 0.000 1.327 76 H CB -0.476 29.337 29.762 0.085 0.000 1.383 76 H HN 0.326 nan 8.280 nan 0.000 0.508 77 L N 0.026 121.295 121.223 0.077 0.000 2.156 77 L HA -0.000 4.324 4.340 -0.026 0.000 0.208 77 L C 1.911 178.772 176.870 -0.016 0.000 1.095 77 L CA 2.015 56.837 54.840 -0.030 0.000 0.770 77 L CB -0.657 41.448 42.059 0.076 0.000 0.914 77 L HN -0.051 nan 8.230 nan 0.000 0.439 78 D N 0.097 120.499 120.400 0.004 0.000 2.117 78 D HA -0.194 4.430 4.640 -0.026 0.000 0.197 78 D C 1.913 178.197 176.300 -0.027 0.000 0.987 78 D CA 1.932 55.927 54.000 -0.009 0.000 0.829 78 D CB 0.009 40.804 40.800 -0.007 0.000 0.961 78 D HN 0.436 nan 8.370 nan 0.000 0.460 79 T N -0.185 114.350 114.554 -0.032 0.000 2.746 79 T HA -0.149 4.186 4.350 -0.026 0.000 0.267 79 T C 2.000 176.661 174.700 -0.065 0.000 1.039 79 T CA 1.145 63.219 62.100 -0.043 0.000 1.142 79 T CB -0.198 68.652 68.868 -0.029 0.000 0.866 79 T HN 0.216 nan 8.240 nan 0.000 0.444 80 M N 0.821 120.377 119.600 -0.074 0.000 2.099 80 M HA -0.011 4.454 4.480 -0.026 0.000 0.262 80 M C 2.886 179.147 176.300 -0.065 0.000 1.067 80 M CA 1.494 56.739 55.300 -0.091 0.000 1.124 80 M CB -0.495 32.049 32.600 -0.094 0.000 1.353 80 M HN 0.310 nan 8.290 nan 0.000 0.410 81 A N 0.526 123.319 122.820 -0.046 0.000 1.883 81 A HA -0.200 4.104 4.320 -0.026 0.000 0.217 81 A C 1.907 179.470 177.584 -0.034 0.000 1.186 81 A CA 1.904 53.924 52.037 -0.029 0.000 0.624 81 A CB -0.762 18.229 19.000 -0.015 0.000 0.822 81 A HN 0.552 nan 8.150 nan 0.000 0.444 82 E N -1.182 118.994 120.200 -0.039 0.000 2.150 82 E HA -0.182 4.152 4.350 -0.026 0.000 0.193 82 E C 2.231 178.798 176.600 -0.055 0.000 0.985 82 E CA 0.964 57.339 56.400 -0.041 0.000 0.814 82 E CB -0.092 29.585 29.700 -0.037 0.000 0.752 82 E HN 0.455 nan 8.360 nan 0.000 0.466 83 R N 1.358 121.814 120.500 -0.073 0.000 2.081 83 R HA -0.091 4.234 4.340 -0.026 0.000 0.235 83 R C 2.001 178.254 176.300 -0.079 0.000 1.131 83 R CA 1.619 57.663 56.100 -0.093 0.000 0.960 83 R CB -0.666 29.549 30.300 -0.142 0.000 0.856 83 R HN 0.144 nan 8.270 nan 0.000 0.436 84 A N -0.364 122.417 122.820 -0.063 0.000 1.902 84 A HA -0.104 4.201 4.320 -0.026 0.000 0.217 84 A C 2.282 179.842 177.584 -0.039 0.000 1.181 84 A CA 1.837 53.847 52.037 -0.044 0.000 0.623 84 A CB -0.661 18.324 19.000 -0.025 0.000 0.818 84 A HN 0.187 nan 8.150 nan 0.000 0.443 85 V N -0.280 119.612 119.914 -0.037 0.000 2.548 85 V HA -0.279 3.825 4.120 -0.026 0.000 0.249 85 V C 2.524 178.592 176.094 -0.043 0.000 1.055 85 V CA 2.049 64.329 62.300 -0.032 0.000 1.065 85 V CB -0.951 30.857 31.823 -0.025 0.000 0.681 85 V HN 0.629 nan 8.190 nan 0.000 0.462 86 Q N -0.168 119.600 119.800 -0.052 0.000 2.181 86 Q HA -0.119 4.206 4.340 -0.026 0.000 0.205 86 Q C 1.992 177.949 176.000 -0.073 0.000 0.980 86 Q CA 1.378 57.144 55.803 -0.063 0.000 0.862 86 Q CB -0.197 28.502 28.738 -0.066 0.000 0.905 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 L N -1.137 120.046 121.223 -0.067 0.000 2.599 87 L HA 0.136 4.461 4.340 -0.026 0.000 0.230 87 L C 1.069 177.903 176.870 -0.060 0.000 1.141 87 L CA 0.425 55.225 54.840 -0.067 0.000 0.877 87 L CB 0.036 42.059 42.059 -0.060 0.000 1.009 87 L HN 0.447 nan 8.230 nan 0.000 0.447 88 G N -0.437 108.330 108.800 -0.054 0.000 2.159 88 G HA2 -0.201 3.744 3.960 -0.026 0.000 0.227 88 G HA3 -0.201 3.744 3.960 -0.026 0.000 0.227 88 G C 0.492 175.379 174.900 -0.021 0.000 0.986 88 G CA -0.234 44.842 45.100 -0.041 0.000 0.651 88 G HN 0.499 nan 8.290 nan 0.000 0.523 89 G N -1.178 107.609 108.800 -0.021 0.000 2.557 89 G HA2 0.636 4.580 3.960 -0.026 0.000 0.292 89 G HA3 0.636 4.580 3.960 -0.026 0.000 0.292 89 G C -0.242 174.653 174.900 -0.008 0.000 1.237 89 G CA -0.016 45.078 45.100 -0.011 0.000 0.978 89 G HN 0.911 nan 8.290 nan 0.000 0.498 90 V N 0.708 120.621 119.914 -0.002 0.000 2.370 90 V HA 0.565 4.670 4.120 -0.026 0.000 0.283 90 V C 0.705 176.800 176.094 0.002 0.000 1.023 90 V CA -0.767 61.534 62.300 0.001 0.000 0.857 90 V CB 0.920 32.746 31.823 0.005 0.000 0.985 90 V HN 0.995 nan 8.190 nan 0.000 0.443 91 A N 6.588 129.408 122.820 0.000 0.000 2.409 91 A HA 0.684 4.988 4.320 -0.026 0.000 0.262 91 A C -0.416 177.174 177.584 0.009 0.000 1.113 91 A CA -0.172 51.867 52.037 0.003 0.000 0.790 91 A CB 0.028 19.027 19.000 -0.002 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 2.979 124.210 121.223 0.013 0.000 2.294 92 L HA 0.604 4.929 4.340 -0.026 0.000 0.283 92 L C 0.953 177.836 176.870 0.022 0.000 1.015 92 L CA -0.076 54.774 54.840 0.017 0.000 0.831 92 L CB 1.817 43.886 42.059 0.018 0.000 1.217 92 L HN 0.883 nan 8.230 nan 0.000 0.420 93 G N 0.612 109.426 108.800 0.023 0.000 4.596 93 G HA2 0.084 4.028 3.960 -0.026 0.000 0.276 93 G HA3 0.084 4.028 3.960 -0.026 0.000 0.276 93 G C 0.260 175.177 174.900 0.029 0.000 1.013 93 G CA 0.043 45.160 45.100 0.028 0.000 0.778 93 G HN 0.508 nan 8.290 nan 0.000 0.389 94 T N -2.631 111.938 114.554 0.026 0.000 2.882 94 T HA 0.361 4.695 4.350 -0.026 0.000 0.287 94 T C 1.593 176.310 174.700 0.029 0.000 1.014 94 T CA 0.505 62.621 62.100 0.026 0.000 1.049 94 T CB 1.553 70.435 68.868 0.023 0.000 1.001 94 T HN -0.141 nan 8.240 nan 0.000 0.525 95 T N 1.474 116.046 114.554 0.030 0.000 2.737 95 T HA -0.161 4.174 4.350 -0.026 0.000 0.269 95 T C 2.019 176.737 174.700 0.030 0.000 1.040 95 T CA 1.802 63.921 62.100 0.033 0.000 1.142 95 T CB -0.361 68.528 68.868 0.035 0.000 0.861 95 T HN 0.650 nan 8.240 nan 0.000 0.456 96 Q N 0.320 120.135 119.800 0.026 0.000 2.119 96 Q HA 0.015 4.340 4.340 -0.026 0.000 0.201 96 Q C 2.515 178.529 176.000 0.023 0.000 0.972 96 Q CA 0.829 56.646 55.803 0.024 0.000 0.847 96 Q CB -0.590 28.160 28.738 0.021 0.000 0.903 96 Q HN 0.358 nan 8.270 nan 0.000 0.433 97 V N 0.493 120.420 119.914 0.023 0.000 2.307 97 V HA -0.219 3.886 4.120 -0.026 0.000 0.245 97 V C 1.970 178.079 176.094 0.025 0.000 1.045 97 V CA 1.238 63.552 62.300 0.023 0.000 1.024 97 V CB -0.523 31.313 31.823 0.022 0.000 0.651 97 V HN 0.343 nan 8.190 nan 0.000 0.449 98 I N 1.020 121.607 120.570 0.028 0.000 2.163 98 I HA -0.243 3.911 4.170 -0.026 0.000 0.243 98 I C 2.371 178.506 176.117 0.029 0.000 1.085 98 I CA 2.143 63.462 61.300 0.031 0.000 1.347 98 I CB -1.737 36.283 38.000 0.034 0.000 1.044 98 I HN 0.441 nan 8.210 nan 0.000 0.408 99 N N 0.626 119.344 118.700 0.030 0.000 2.166 99 N HA -0.195 4.529 4.740 -0.026 0.000 0.186 99 N C 2.036 177.561 175.510 0.026 0.000 1.019 99 N CA 1.743 54.811 53.050 0.030 0.000 0.856 99 N CB -0.046 38.459 38.487 0.031 0.000 0.993 99 N HN 0.239 nan 8.380 nan 0.000 0.426 100 S N -1.007 114.707 115.700 0.023 0.000 2.414 100 S HA 0.059 4.513 4.470 -0.026 0.000 0.227 100 S C 1.400 176.011 174.600 0.019 0.000 1.022 100 S CA 0.747 58.959 58.200 0.020 0.000 0.958 100 S CB -0.051 63.160 63.200 0.018 0.000 0.797 100 S HN 0.206 nan 8.310 nan 0.000 0.493 101 K N 0.843 121.255 120.400 0.020 0.000 2.380 101 K HA 0.199 4.504 4.320 -0.026 0.000 0.198 101 K C 0.663 177.274 176.600 0.018 0.000 1.070 101 K CA 0.082 56.379 56.287 0.018 0.000 1.040 101 K CB -0.222 32.289 32.500 0.018 0.000 0.903 101 K HN 0.331 nan 8.250 nan 0.000 0.549 102 T N 3.809 118.375 114.554 0.021 0.000 2.928 102 T HA 0.061 4.395 4.350 -0.026 0.000 0.305 102 T C -1.601 173.108 174.700 0.015 0.000 1.035 102 T CA -0.992 61.120 62.100 0.020 0.000 1.145 102 T CB 0.804 69.686 68.868 0.023 0.000 0.963 102 T HN 0.004 nan 8.240 nan 0.000 0.545 103 P HA 0.193 nan 4.420 nan 0.000 0.249 103 P C -0.039 177.267 177.300 0.008 0.000 1.229 103 P CA 0.185 63.288 63.100 0.005 0.000 0.788 103 P CB 0.170 31.868 31.700 -0.003 0.000 1.072 104 L N 0.684 121.915 121.223 0.013 0.000 2.292 104 L HA 0.304 4.629 4.340 -0.026 0.000 0.284 104 L C 0.959 177.853 176.870 0.040 0.000 1.065 104 L CA -0.890 53.965 54.840 0.023 0.000 0.806 104 L CB 0.884 42.955 42.059 0.020 0.000 1.175 104 L HN -0.132 nan 8.230 nan 0.000 0.431 105 K N 2.259 122.685 120.400 0.043 0.000 2.489 105 K HA 0.004 4.308 4.320 -0.026 0.000 0.278 105 K C 0.327 176.968 176.600 0.069 0.000 1.000 105 K CA -0.097 56.215 56.287 0.042 0.000 1.012 105 K CB 0.725 33.241 32.500 0.027 0.000 0.903 105 K HN 0.593 nan 8.250 nan 0.000 0.485 106 S N 3.527 119.263 115.700 0.060 0.000 2.563 106 S HA -0.134 4.321 4.470 -0.026 0.000 0.294 106 S C -0.642 174.023 174.600 0.108 0.000 1.279 106 S CA -0.210 58.041 58.200 0.086 0.000 1.069 106 S CB -0.006 63.229 63.200 0.059 0.000 0.828 106 S HN 0.455 nan 8.310 nan 0.000 0.497 107 Y N 7.013 127.332 120.300 0.032 0.000 2.359 107 Y HA 0.383 4.915 4.550 -0.030 0.000 0.330 107 Y C -1.704 174.214 175.900 0.030 0.000 1.143 107 Y CA -1.904 56.219 58.100 0.038 0.000 1.318 107 Y CB 0.587 39.083 38.460 0.059 0.000 1.234 107 Y HN 0.545 nan 8.280 nan 0.000 0.522 108 P HA 0.051 nan 4.420 nan 0.000 0.271 108 P C -0.122 177.148 177.300 -0.049 0.000 1.216 108 P CA 0.240 63.210 63.100 -0.217 0.000 0.776 108 P CB 1.107 32.601 31.700 -0.345 0.000 0.881 109 L N 1.503 122.733 121.223 0.012 0.000 2.607 109 L HA 0.089 4.414 4.340 -0.026 0.000 0.228 109 L C 0.868 177.741 176.870 0.006 0.000 1.123 109 L CA 0.449 55.335 54.840 0.077 0.000 0.890 109 L CB -0.248 41.865 42.059 0.091 0.000 1.103 109 L HN 0.382 nan 8.230 nan 0.000 0.468 110 D N 0.435 120.780 120.400 -0.092 0.000 2.571 110 D HA 0.141 4.765 4.640 -0.026 0.000 0.239 110 D C 0.293 176.353 176.300 -0.401 0.000 1.267 110 D CA -0.254 53.654 54.000 -0.154 0.000 0.823 110 D CB -0.233 40.546 40.800 -0.035 0.000 1.056 110 D HN 0.313 nan 8.370 nan 0.000 0.494 111 I N -2.845 117.431 120.570 -0.491 0.000 2.607 111 I HA 0.602 4.757 4.170 -0.026 0.000 0.305 111 I C -0.044 175.692 176.117 -0.634 0.000 0.995 111 I CA -0.855 60.107 61.300 -0.563 0.000 1.148 111 I CB 1.687 39.381 38.000 -0.509 0.000 1.323 111 I HN -0.255 nan 8.210 nan 0.000 0.461 112 H N 1.309 120.408 119.070 0.049 0.000 2.602 112 H HA 0.280 4.820 4.556 -0.025 0.000 0.222 112 H C -0.103 175.372 175.328 0.245 0.000 0.886 112 H CA -0.429 55.746 56.048 0.212 0.000 1.008 112 H CB 0.021 29.847 29.762 0.106 0.000 1.380 112 H HN 0.571 nan 8.280 nan 0.000 0.417 113 N N 1.623 120.466 118.700 0.238 0.000 2.458 113 N HA -0.014 4.710 4.740 -0.026 0.000 0.258 113 N C 0.866 176.523 175.510 0.244 0.000 1.219 113 N CA -0.101 53.062 53.050 0.188 0.000 0.902 113 N CB 1.876 40.425 38.487 0.102 0.000 1.076 113 N HN -0.046 nan 8.380 nan 0.000 0.455 114 V N 1.798 121.842 119.914 0.217 0.000 2.317 114 V HA -0.301 3.803 4.120 -0.026 0.000 0.251 114 V C 2.231 178.418 176.094 0.154 0.000 1.065 114 V CA 1.658 64.079 62.300 0.201 0.000 1.049 114 V CB -0.437 31.473 31.823 0.144 0.000 0.651 114 V HN 0.711 nan 8.190 nan 0.000 0.450 115 Q N -0.615 119.245 119.800 0.102 0.000 2.124 115 Q HA -0.199 4.125 4.340 -0.026 0.000 0.202 115 Q C 2.077 178.112 176.000 0.058 0.000 0.977 115 Q CA 1.593 57.436 55.803 0.067 0.000 0.850 115 Q CB -0.545 28.219 28.738 0.044 0.000 0.901 115 Q HN 0.647 nan 8.270 nan 0.000 0.429 116 D N -0.256 120.166 120.400 0.037 0.000 2.117 116 D HA -0.123 4.502 4.640 -0.026 0.000 0.197 116 D C 1.871 178.144 176.300 -0.046 0.000 0.987 116 D CA 1.093 55.068 54.000 -0.042 0.000 0.829 116 D CB -0.252 40.474 40.800 -0.124 0.000 0.961 116 D HN 0.429 nan 8.370 nan 0.000 0.460 117 H N -0.011 119.102 119.070 0.072 0.000 2.353 117 H HA 0.031 4.570 4.556 -0.028 0.000 0.300 117 H C 2.238 177.643 175.328 0.127 0.000 1.090 117 H CA 0.724 56.859 56.048 0.144 0.000 1.327 117 H CB -0.044 29.818 29.762 0.166 0.000 1.383 117 H HN 0.045 nan 8.280 nan 0.000 0.508 118 L N 0.344 121.681 121.223 0.191 0.000 2.046 118 L HA -0.209 4.115 4.340 -0.026 0.000 0.208 118 L C 2.163 179.089 176.870 0.093 0.000 1.077 118 L CA 1.427 56.333 54.840 0.109 0.000 0.747 118 L CB -0.242 41.854 42.059 0.062 0.000 0.896 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 K N -0.543 119.901 120.400 0.072 0.000 2.097 119 K HA -0.134 4.171 4.320 -0.026 0.000 0.205 119 K C 2.092 178.730 176.600 0.064 0.000 1.050 119 K CA 0.943 57.261 56.287 0.051 0.000 0.938 119 K CB -0.009 32.503 32.500 0.021 0.000 0.718 119 K HN 0.209 nan 8.250 nan 0.000 0.442 120 E N 0.996 121.235 120.200 0.064 0.000 2.072 120 E HA -0.132 4.202 4.350 -0.026 0.000 0.191 120 E C 2.125 178.877 176.600 0.253 0.000 0.985 120 E CA 0.907 57.352 56.400 0.074 0.000 0.801 120 E CB -0.138 29.486 29.700 -0.126 0.000 0.750 120 E HN 0.297 nan 8.360 nan 0.000 0.452 121 L N 0.587 121.998 121.223 0.314 0.000 2.046 121 L HA -0.152 4.173 4.340 -0.026 0.000 0.208 121 L C 2.568 179.587 176.870 0.248 0.000 1.077 121 L CA 1.129 56.157 54.840 0.315 0.000 0.747 121 L CB -0.528 41.640 42.059 0.181 0.000 0.896 121 L HN 0.061 nan 8.230 nan 0.000 0.432 122 A N -0.095 122.811 122.820 0.143 0.000 1.908 122 A HA -0.248 4.056 4.320 -0.026 0.000 0.218 122 A C 1.921 179.592 177.584 0.145 0.000 1.181 122 A CA 2.055 54.164 52.037 0.120 0.000 0.627 122 A CB -0.559 18.490 19.000 0.082 0.000 0.818 122 A HN 0.355 nan 8.150 nan 0.000 0.445 123 D N -0.554 119.920 120.400 0.124 0.000 2.123 123 D HA -0.135 4.489 4.640 -0.026 0.000 0.196 123 D C 2.220 178.586 176.300 0.110 0.000 0.992 123 D CA 1.376 55.434 54.000 0.096 0.000 0.833 123 D CB -0.280 40.561 40.800 0.069 0.000 0.954 123 D HN 0.476 nan 8.370 nan 0.000 0.455 124 R N -0.908 119.688 120.500 0.160 0.000 2.093 124 R HA -0.033 4.292 4.340 -0.026 0.000 0.224 124 R C 2.334 178.676 176.300 0.071 0.000 1.101 124 R CA 0.466 56.637 56.100 0.118 0.000 0.979 124 R CB -0.283 30.110 30.300 0.155 0.000 0.877 124 R HN 0.222 nan 8.270 nan 0.000 0.441 125 Y N 0.754 121.053 120.300 -0.001 0.000 2.207 125 Y HA -0.214 4.312 4.550 -0.040 0.000 0.287 125 Y C 2.444 178.312 175.900 -0.054 0.000 1.156 125 Y CA 1.450 59.523 58.100 -0.045 0.000 1.182 125 Y CB -0.385 38.067 38.460 -0.013 0.000 0.979 125 Y HN 0.127 nan 8.280 nan 0.000 0.521 126 A N -0.845 122.051 122.820 0.127 0.000 1.930 126 A HA -0.114 4.190 4.320 -0.026 0.000 0.217 126 A C 2.404 179.991 177.584 0.005 0.000 1.175 126 A CA 1.650 53.722 52.037 0.057 0.000 0.627 126 A CB -1.119 17.918 19.000 0.061 0.000 0.815 126 A HN 0.236 nan 8.150 nan 0.000 0.443 127 V N -0.327 119.586 119.914 -0.001 0.000 2.287 127 V HA -0.244 3.861 4.120 -0.026 0.000 0.248 127 V C 2.577 178.632 176.094 -0.065 0.000 1.053 127 V CA 2.136 64.420 62.300 -0.027 0.000 1.027 127 V CB -0.788 31.024 31.823 -0.019 0.000 0.646 127 V HN 0.379 nan 8.190 nan 0.000 0.447 128 V N 0.139 119.982 119.914 -0.119 0.000 2.307 128 V HA -0.207 3.898 4.120 -0.026 0.000 0.245 128 V C 2.699 178.700 176.094 -0.155 0.000 1.045 128 V CA 1.891 64.080 62.300 -0.185 0.000 1.024 128 V CB -1.149 30.436 31.823 -0.397 0.000 0.651 128 V HN 0.547 nan 8.190 nan 0.000 0.449 129 A N 0.614 123.350 122.820 -0.139 0.000 1.883 129 A HA -0.247 4.058 4.320 -0.026 0.000 0.217 129 A C 2.060 179.600 177.584 -0.074 0.000 1.186 129 A CA 2.190 54.166 52.037 -0.102 0.000 0.624 129 A CB -0.710 18.254 19.000 -0.059 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N -0.155 118.511 118.700 -0.056 0.000 2.244 130 N HA -0.130 4.594 4.740 -0.026 0.000 0.183 130 N C 1.419 176.892 175.510 -0.062 0.000 1.016 130 N CA 1.644 54.665 53.050 -0.048 0.000 0.866 130 N CB -0.437 38.032 38.487 -0.031 0.000 0.980 130 N HN 0.682 nan 8.380 nan 0.000 0.430 131 D N 0.083 120.441 120.400 -0.070 0.000 2.103 131 D HA -0.048 4.576 4.640 -0.026 0.000 0.199 131 D C 1.849 178.069 176.300 -0.133 0.000 0.978 131 D CA 0.354 54.302 54.000 -0.087 0.000 0.829 131 D CB 0.049 40.804 40.800 -0.075 0.000 0.981 131 D HN -0.069 nan 8.370 nan 0.000 0.464 132 V N 0.287 120.125 119.914 -0.126 0.000 2.626 132 V HA -0.123 3.982 4.120 -0.026 0.000 0.252 132 V C 2.356 178.342 176.094 -0.179 0.000 1.067 132 V CA 1.600 63.777 62.300 -0.205 0.000 1.081 132 V CB -0.433 31.362 31.823 -0.046 0.000 0.686 132 V HN 0.172 nan 8.190 nan 0.000 0.468 133 R N -0.192 120.243 120.500 -0.108 0.000 2.081 133 R HA -0.170 4.155 4.340 -0.026 0.000 0.235 133 R C 2.372 178.628 176.300 -0.073 0.000 1.131 133 R CA 1.916 57.970 56.100 -0.077 0.000 0.960 133 R CB -0.156 30.106 30.300 -0.063 0.000 0.856 133 R HN 0.489 nan 8.270 nan 0.000 0.436 134 K N -0.375 119.975 120.400 -0.085 0.000 2.155 134 K HA -0.023 4.281 4.320 -0.026 0.000 0.203 134 K C 1.998 178.547 176.600 -0.085 0.000 1.052 134 K CA 1.020 57.265 56.287 -0.070 0.000 0.948 134 K CB -0.034 32.429 32.500 -0.063 0.000 0.728 134 K HN 0.173 nan 8.250 nan 0.000 0.448 135 A N 1.657 124.371 122.820 -0.176 0.000 1.978 135 A HA -0.177 4.128 4.320 -0.026 0.000 0.220 135 A C 2.057 179.636 177.584 -0.009 0.000 1.170 135 A CA 1.281 53.164 52.037 -0.257 0.000 0.636 135 A CB -0.680 17.845 19.000 -0.793 0.000 0.810 135 A HN 0.190 nan 8.150 nan 0.000 0.448 136 I N -0.325 120.268 120.570 0.038 0.000 2.118 136 I HA -0.276 3.878 4.170 -0.026 0.000 0.241 136 I C 2.650 178.834 176.117 0.111 0.000 1.070 136 I CA 1.486 62.885 61.300 0.165 0.000 1.327 136 I CB -0.674 37.375 38.000 0.081 0.000 1.034 136 I HN 0.393 nan 8.210 nan 0.000 0.405 137 G N -0.015 108.813 108.800 0.048 0.000 2.484 137 G HA2 -0.136 3.809 3.960 -0.026 0.000 0.218 137 G HA3 -0.136 3.809 3.960 -0.026 0.000 0.218 137 G C 1.470 176.392 174.900 0.037 0.000 1.130 137 G CA 0.261 45.379 45.100 0.031 0.000 0.784 137 G HN 0.297 nan 8.290 nan 0.000 0.543 138 E N 0.838 121.066 120.200 0.046 0.000 2.285 138 E HA 0.099 4.433 4.350 -0.026 0.000 0.194 138 E C 1.488 178.134 176.600 0.077 0.000 0.997 138 E CA 0.386 56.814 56.400 0.047 0.000 0.845 138 E CB -0.166 29.551 29.700 0.029 0.000 0.782 138 E HN 0.304 nan 8.360 nan 0.000 0.491 139 A N 1.868 124.764 122.820 0.127 0.000 2.376 139 A HA 0.161 4.466 4.320 -0.026 0.000 0.298 139 A C 1.102 178.709 177.584 0.038 0.000 1.271 139 A CA -0.238 51.864 52.037 0.108 0.000 0.926 139 A CB 0.312 19.402 19.000 0.150 0.000 1.141 139 A HN -0.158 nan 8.150 nan 0.000 0.539 140 K N 1.570 121.981 120.400 0.018 0.000 2.217 140 K HA -0.068 4.237 4.320 -0.026 0.000 0.202 140 K C 0.244 176.833 176.600 -0.019 0.000 1.051 140 K CA 0.919 57.206 56.287 0.000 0.000 0.952 140 K CB -0.092 32.407 32.500 -0.001 0.000 0.736 140 K HN 0.819 nan 8.250 nan 0.000 0.453 141 D N 0.287 120.667 120.400 -0.033 0.000 2.346 141 D HA -0.009 4.615 4.640 -0.026 0.000 0.260 141 D C 0.310 176.566 176.300 -0.074 0.000 1.252 141 D CA 0.254 54.219 54.000 -0.058 0.000 0.895 141 D CB 0.853 41.605 40.800 -0.080 0.000 1.097 141 D HN 0.075 nan 8.370 nan 0.000 0.489 142 E N 2.089 122.253 120.200 -0.061 0.000 2.110 142 E HA -0.159 4.175 4.350 -0.026 0.000 0.193 142 E C 1.136 177.685 176.600 -0.086 0.000 0.988 142 E CA 1.108 57.473 56.400 -0.059 0.000 0.804 142 E CB 0.125 29.799 29.700 -0.043 0.000 0.745 142 E HN 0.538 nan 8.360 nan 0.000 0.458 143 D N -0.222 120.119 120.400 -0.098 0.000 2.117 143 D HA -0.119 4.505 4.640 -0.026 0.000 0.197 143 D C 1.879 178.067 176.300 -0.187 0.000 0.987 143 D CA 1.445 55.375 54.000 -0.117 0.000 0.829 143 D CB -0.459 40.278 40.800 -0.106 0.000 0.961 143 D HN 0.138 nan 8.370 nan 0.000 0.460 144 T N 0.496 114.903 114.554 -0.245 0.000 2.777 144 T HA -0.067 4.267 4.350 -0.026 0.000 0.266 144 T C 2.012 176.389 174.700 -0.537 0.000 1.040 144 T CA 1.346 63.167 62.100 -0.464 0.000 1.141 144 T CB -0.273 68.325 68.868 -0.450 0.000 0.868 144 T HN 0.186 nan 8.240 nan 0.000 0.444 145 A N 1.527 124.202 122.820 -0.242 0.000 1.940 145 A HA -0.178 4.126 4.320 -0.026 0.000 0.219 145 A C 2.070 179.621 177.584 -0.054 0.000 1.176 145 A CA 2.159 54.154 52.037 -0.071 0.000 0.631 145 A CB -0.805 18.189 19.000 -0.009 0.000 0.814 145 A HN 0.537 nan 8.150 nan 0.000 0.446 146 D N -0.397 119.947 120.400 -0.093 0.000 2.117 146 D HA -0.091 4.533 4.640 -0.026 0.000 0.198 146 D C 1.725 177.988 176.300 -0.063 0.000 0.982 146 D CA 1.236 55.200 54.000 -0.060 0.000 0.828 146 D CB -0.198 40.566 40.800 -0.060 0.000 0.967 146 D HN 0.478 nan 8.370 nan 0.000 0.464 147 I N -0.216 120.268 120.570 -0.143 0.000 2.163 147 I HA -0.258 3.896 4.170 -0.026 0.000 0.243 147 I C 1.714 177.815 176.117 -0.026 0.000 1.085 147 I CA 0.658 61.882 61.300 -0.127 0.000 1.347 147 I CB -0.281 37.566 38.000 -0.256 0.000 1.044 147 I HN 0.056 nan 8.210 nan 0.000 0.408 148 F N 0.874 120.770 119.950 -0.089 0.000 2.216 148 F HA -0.164 4.349 4.527 -0.024 0.000 0.300 148 F C 2.728 178.466 175.800 -0.102 0.000 1.085 148 F CA 1.238 59.173 58.000 -0.108 0.000 1.326 148 F CB -1.708 37.243 39.000 -0.083 0.000 1.027 148 F HN 0.039 nan 8.300 nan 0.000 0.497 149 T N -0.070 114.547 114.554 0.104 0.000 2.777 149 T HA -0.109 4.225 4.350 -0.026 0.000 0.266 149 T C 2.343 177.030 174.700 -0.021 0.000 1.040 149 T CA 1.317 63.432 62.100 0.026 0.000 1.141 149 T CB -0.602 68.273 68.868 0.012 0.000 0.868 149 T HN 0.244 nan 8.240 nan 0.000 0.444 150 A N 1.508 124.322 122.820 -0.010 0.000 1.902 150 A HA 0.134 4.439 4.320 -0.026 0.000 0.217 150 A C 2.634 180.111 177.584 -0.179 0.000 1.181 150 A CA 1.870 53.905 52.037 -0.004 0.000 0.623 150 A CB -1.110 17.953 19.000 0.105 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 A N -0.858 121.766 122.820 -0.326 0.000 1.902 151 A HA -0.102 4.202 4.320 -0.026 0.000 0.217 151 A C 2.500 179.898 177.584 -0.310 0.000 1.181 151 A CA 2.195 53.828 52.037 -0.673 0.000 0.623 151 A CB -0.968 17.838 19.000 -0.324 0.000 0.818 151 A HN 0.590 nan 8.150 nan 0.000 0.443 152 S N -0.684 114.928 115.700 -0.146 0.000 2.368 152 S HA -0.179 4.275 4.470 -0.026 0.000 0.225 152 S C 2.180 176.672 174.600 -0.180 0.000 1.030 152 S CA 1.397 59.523 58.200 -0.123 0.000 0.999 152 S CB -0.354 62.803 63.200 -0.071 0.000 0.844 152 S HN 0.599 nan 8.310 nan 0.000 0.459 153 R N 0.550 120.947 120.500 -0.172 0.000 2.091 153 R HA -0.082 4.242 4.340 -0.026 0.000 0.238 153 R C 1.985 178.101 176.300 -0.306 0.000 1.136 153 R CA 1.752 57.741 56.100 -0.184 0.000 0.959 153 R CB -0.414 29.813 30.300 -0.122 0.000 0.856 153 R HN 0.423 nan 8.270 nan 0.000 0.437 154 D N 0.244 120.397 120.400 -0.410 0.000 2.097 154 D HA -0.104 4.520 4.640 -0.026 0.000 0.197 154 D C 1.907 177.526 176.300 -1.135 0.000 0.984 154 D CA 0.771 54.278 54.000 -0.822 0.000 0.826 154 D CB -0.044 40.380 40.800 -0.626 0.000 0.973 154 D HN 0.032 nan 8.370 nan 0.000 0.460 155 L N 1.036 121.888 121.223 -0.618 0.000 2.083 155 L HA -0.171 4.154 4.340 -0.026 0.000 0.209 155 L C 1.678 178.399 176.870 -0.248 0.000 1.083 155 L CA 1.610 56.218 54.840 -0.386 0.000 0.752 155 L CB -0.805 41.101 42.059 -0.255 0.000 0.899 155 L HN 0.010 nan 8.230 nan 0.000 0.433 156 D N -0.540 119.723 120.400 -0.228 0.000 2.144 156 D HA -0.172 4.453 4.640 -0.026 0.000 0.200 156 D C 2.165 178.418 176.300 -0.079 0.000 0.978 156 D CA 0.848 54.779 54.000 -0.116 0.000 0.833 156 D CB 0.080 40.814 40.800 -0.110 0.000 0.961 156 D HN 0.221 nan 8.370 nan 0.000 0.470 157 K N -0.160 120.113 120.400 -0.211 0.000 2.026 157 K HA -0.136 4.168 4.320 -0.026 0.000 0.208 157 K C 1.839 178.342 176.600 -0.162 0.000 1.048 157 K CA 0.956 57.157 56.287 -0.143 0.000 0.929 157 K CB -0.106 32.202 32.500 -0.321 0.000 0.713 157 K HN -0.015 nan 8.250 nan 0.000 0.439 158 F N 1.204 120.909 119.950 -0.408 0.000 2.186 158 F HA -0.132 4.382 4.527 -0.022 0.000 0.299 158 F C 2.171 177.772 175.800 -0.332 0.000 1.090 158 F CA 0.435 58.013 58.000 -0.704 0.000 1.307 158 F CB -1.171 37.155 39.000 -1.123 0.000 1.019 158 F HN 0.081 nan 8.300 nan 0.000 0.489 159 L N -0.394 120.868 121.223 0.064 0.000 2.042 159 L HA -0.204 4.120 4.340 -0.026 0.000 0.210 159 L C 2.283 179.261 176.870 0.180 0.000 1.076 159 L CA 1.745 56.648 54.840 0.104 0.000 0.749 159 L CB -1.192 40.941 42.059 0.124 0.000 0.893 159 L HN 0.312 nan 8.230 nan 0.000 0.432 160 W N -0.377 120.945 121.300 0.036 0.000 2.338 160 W HA -0.253 4.394 4.660 -0.021 0.000 0.304 160 W C 2.154 178.833 176.519 0.267 0.000 1.212 160 W CA 1.535 58.943 57.345 0.105 0.000 1.264 160 W CB -0.690 28.806 29.460 0.061 0.000 1.142 160 W HN 0.163 nan 8.180 nan 0.000 0.512 161 F N 0.685 120.489 119.950 -0.243 0.000 2.134 161 F HA -0.171 4.344 4.527 -0.020 0.000 0.299 161 F C 2.345 178.052 175.800 -0.155 0.000 1.097 161 F CA 1.363 59.153 58.000 -0.349 0.000 1.264 161 F CB -1.427 37.571 39.000 -0.002 0.000 1.001 161 F HN -0.096 nan 8.300 nan 0.000 0.479 162 I N -0.127 120.538 120.570 0.159 0.000 2.142 162 I HA -0.284 3.871 4.170 -0.026 0.000 0.240 162 I C 2.278 178.411 176.117 0.027 0.000 1.078 162 I CA 1.440 62.773 61.300 0.054 0.000 1.343 162 I CB -0.533 37.453 38.000 -0.024 0.000 1.046 162 I HN 0.106 nan 8.210 nan 0.000 0.405 163 E N 0.391 120.626 120.200 0.058 0.000 2.118 163 E HA -0.183 4.151 4.350 -0.026 0.000 0.195 163 E C 2.210 178.837 176.600 0.045 0.000 0.992 163 E CA 1.479 57.922 56.400 0.071 0.000 0.804 163 E CB -0.091 29.684 29.700 0.125 0.000 0.741 163 E HN 0.370 nan 8.360 nan 0.000 0.458 164 S N 0.801 116.498 115.700 -0.005 0.000 2.515 164 S HA -0.006 4.448 4.470 -0.026 0.000 0.231 164 S C 1.308 175.864 174.600 -0.072 0.000 0.987 164 S CA 0.326 58.497 58.200 -0.048 0.000 0.936 164 S CB -0.004 63.075 63.200 -0.202 0.000 0.766 164 S HN 0.261 nan 8.310 nan 0.000 0.528 165 N N 0.843 119.498 118.700 -0.074 0.000 2.353 165 N HA 0.201 4.925 4.740 -0.026 0.000 0.185 165 N C 0.006 175.501 175.510 -0.024 0.000 1.098 165 N CA 0.193 53.202 53.050 -0.068 0.000 0.872 165 N CB 0.328 38.760 38.487 -0.091 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.467 166 I N 1.966 122.535 120.570 -0.002 0.000 2.441 166 I HA 0.021 4.176 4.170 -0.026 0.000 0.287 166 I C 0.920 177.046 176.117 0.015 0.000 1.049 166 I CA -0.109 61.200 61.300 0.015 0.000 1.381 166 I CB 0.789 38.806 38.000 0.028 0.000 1.409 166 I HN -0.095 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 167 E CA 0.000 56.409 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440