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_G 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 0.000 175.519 175.510 0.016 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 0.011 0.000 1.341 14 L N 2.675 123.908 121.223 0.016 0.000 2.417 14 L HA 0.395 4.709 4.340 -0.044 0.000 0.268 14 L C 0.157 177.043 176.870 0.027 0.000 1.158 14 L CA -0.552 54.296 54.840 0.013 0.000 0.819 14 L CB 0.653 42.715 42.059 0.004 0.000 1.112 14 L HN 0.225 nan 8.230 nan 0.000 0.458 15 L N 2.101 123.337 121.223 0.020 0.000 2.417 15 L HA 0.144 4.458 4.340 -0.044 0.000 0.268 15 L C -0.160 176.739 176.870 0.047 0.000 1.158 15 L CA -0.304 54.562 54.840 0.042 0.000 0.819 15 L CB 0.200 42.273 42.059 0.024 0.000 1.112 15 L HN 0.417 nan 8.230 nan 0.000 0.458 16 Y N 2.265 122.562 120.300 -0.005 0.000 2.610 16 Y HA 0.180 4.703 4.550 -0.044 0.000 0.332 16 Y C 0.321 176.216 175.900 -0.007 0.000 1.201 16 Y CA 0.467 58.563 58.100 -0.006 0.000 1.465 16 Y CB 0.774 39.231 38.460 -0.005 0.000 1.283 16 Y HN 0.574 nan 8.280 nan 0.000 0.563 17 T N 5.591 119.530 114.554 -1.025 0.000 2.894 17 T HA 0.349 4.673 4.350 -0.044 0.000 0.309 17 T C 0.432 174.548 174.700 -0.973 0.000 1.208 17 T CA -0.845 60.751 62.100 -0.840 0.000 1.016 17 T CB 1.261 69.925 68.868 -0.340 0.000 1.192 17 T HN 0.804 nan 8.240 nan 0.000 0.491 18 R N 1.516 121.686 120.500 -0.550 0.000 2.285 18 R HA 0.070 4.384 4.340 -0.044 0.000 0.213 18 R C 0.967 177.168 176.300 -0.166 0.000 1.068 18 R CA 0.124 56.077 56.100 -0.244 0.000 1.004 18 R CB -0.103 30.156 30.300 -0.069 0.000 0.873 18 R HN 0.457 nan 8.270 nan 0.000 0.467 19 N N 2.437 121.027 118.700 -0.183 0.000 2.411 19 N HA -0.104 4.610 4.740 -0.044 0.000 0.265 19 N C -0.210 175.234 175.510 -0.111 0.000 1.266 19 N CA 0.453 53.430 53.050 -0.123 0.000 0.889 19 N CB 0.799 39.215 38.487 -0.118 0.000 1.069 19 N HN 0.169 nan 8.380 nan 0.000 0.476 20 D N 2.778 123.135 120.400 -0.071 0.000 2.358 20 D HA 0.002 4.616 4.640 -0.044 0.000 0.224 20 D C 0.130 176.406 176.300 -0.041 0.000 1.123 20 D CA -0.322 53.648 54.000 -0.050 0.000 0.833 20 D CB -0.298 40.485 40.800 -0.029 0.000 0.946 20 D HN 0.096 nan 8.370 nan 0.000 0.505 21 V N 1.903 121.788 119.914 -0.049 0.000 2.720 21 V HA -0.037 4.057 4.120 -0.044 0.000 0.307 21 V C 1.256 177.331 176.094 -0.033 0.000 1.071 21 V CA 0.094 62.369 62.300 -0.041 0.000 1.199 21 V CB 0.378 32.172 31.823 -0.048 0.000 0.900 21 V HN 0.498 nan 8.190 nan 0.000 0.494 22 S N 3.182 118.868 115.700 -0.023 0.000 2.558 22 S HA -0.012 4.432 4.470 -0.044 0.000 0.288 22 S C 1.116 175.707 174.600 -0.015 0.000 1.318 22 S CA 0.429 58.620 58.200 -0.015 0.000 1.056 22 S CB 0.514 63.708 63.200 -0.011 0.000 0.853 22 S HN 0.865 nan 8.310 nan 0.000 0.505 23 E N 2.314 122.509 120.200 -0.009 0.000 2.097 23 E HA -0.218 4.106 4.350 -0.044 0.000 0.196 23 E C 2.080 178.677 176.600 -0.005 0.000 1.000 23 E CA 1.803 58.199 56.400 -0.006 0.000 0.804 23 E CB -0.323 29.379 29.700 0.003 0.000 0.740 23 E HN 0.952 nan 8.360 nan 0.000 0.454 24 S N 0.184 115.882 115.700 -0.003 0.000 2.406 24 S HA -0.137 4.307 4.470 -0.044 0.000 0.228 24 S C 1.534 176.132 174.600 -0.004 0.000 1.020 24 S CA 1.148 59.347 58.200 -0.002 0.000 0.965 24 S CB -0.100 63.100 63.200 -0.000 0.000 0.798 24 S HN 0.208 nan 8.310 nan 0.000 0.488 25 D N 1.940 122.335 120.400 -0.008 0.000 2.144 25 D HA 0.008 4.622 4.640 -0.044 0.000 0.200 25 D C 1.967 178.259 176.300 -0.015 0.000 0.978 25 D CA 1.035 55.029 54.000 -0.010 0.000 0.833 25 D CB -0.204 40.587 40.800 -0.016 0.000 0.961 25 D HN 0.505 nan 8.370 nan 0.000 0.470 26 K N 0.786 121.174 120.400 -0.020 0.000 2.032 26 K HA -0.116 4.178 4.320 -0.044 0.000 0.209 26 K C 2.135 178.726 176.600 -0.015 0.000 1.048 26 K CA 1.000 57.272 56.287 -0.025 0.000 0.927 26 K CB 0.039 32.521 32.500 -0.030 0.000 0.712 26 K HN 0.049 nan 8.250 nan 0.000 0.441 27 K N 0.435 120.831 120.400 -0.007 0.000 2.026 27 K HA -0.129 4.164 4.320 -0.044 0.000 0.208 27 K C 2.260 178.863 176.600 0.005 0.000 1.048 27 K CA 1.357 57.643 56.287 -0.001 0.000 0.929 27 K CB -0.187 32.314 32.500 0.002 0.000 0.713 27 K HN 0.143 nan 8.250 nan 0.000 0.439 28 A N 0.835 123.658 122.820 0.006 0.000 1.902 28 A HA -0.153 4.141 4.320 -0.044 0.000 0.217 28 A C 2.206 179.805 177.584 0.024 0.000 1.181 28 A CA 2.059 54.105 52.037 0.014 0.000 0.623 28 A CB -0.885 18.123 19.000 0.013 0.000 0.818 28 A HN 0.276 nan 8.150 nan 0.000 0.443 29 T N -0.440 114.122 114.554 0.014 0.000 2.777 29 T HA -0.083 4.240 4.350 -0.044 0.000 0.266 29 T C 1.873 176.585 174.700 0.020 0.000 1.040 29 T CA 1.378 63.488 62.100 0.016 0.000 1.141 29 T CB -0.413 68.441 68.868 -0.023 0.000 0.868 29 T HN 0.141 nan 8.240 nan 0.000 0.444 30 V N 1.675 121.592 119.914 0.005 0.000 2.332 30 V HA -0.206 3.887 4.120 -0.044 0.000 0.248 30 V C 2.628 178.737 176.094 0.025 0.000 1.055 30 V CA 2.114 64.418 62.300 0.006 0.000 1.038 30 V CB -0.622 31.199 31.823 -0.003 0.000 0.651 30 V HN 0.464 nan 8.190 nan 0.000 0.450 31 E N 0.220 120.436 120.200 0.027 0.000 2.051 31 E HA -0.239 4.085 4.350 -0.044 0.000 0.192 31 E C 1.960 178.587 176.600 0.045 0.000 0.991 31 E CA 1.527 57.944 56.400 0.029 0.000 0.799 31 E CB -0.462 29.251 29.700 0.022 0.000 0.748 31 E HN 0.373 nan 8.360 nan 0.000 0.449 32 L N 0.172 121.439 121.223 0.073 0.000 2.046 32 L HA -0.062 4.252 4.340 -0.044 0.000 0.208 32 L C 2.214 179.194 176.870 0.183 0.000 1.077 32 L CA 1.608 56.516 54.840 0.112 0.000 0.747 32 L CB -0.616 41.555 42.059 0.186 0.000 0.896 32 L HN 0.300 nan 8.230 nan 0.000 0.432 33 L N -0.635 120.715 121.223 0.211 0.000 2.046 33 L HA -0.216 4.098 4.340 -0.044 0.000 0.208 33 L C 2.319 179.242 176.870 0.089 0.000 1.077 33 L CA 1.187 56.145 54.840 0.197 0.000 0.747 33 L CB -0.682 41.411 42.059 0.057 0.000 0.896 33 L HN 0.346 nan 8.230 nan 0.000 0.432 34 N N 0.023 118.754 118.700 0.052 0.000 2.223 34 N HA -0.144 4.569 4.740 -0.044 0.000 0.185 34 N C 1.904 177.432 175.510 0.031 0.000 1.016 34 N CA 1.022 54.091 53.050 0.031 0.000 0.863 34 N CB -0.143 38.358 38.487 0.023 0.000 0.983 34 N HN 0.291 nan 8.380 nan 0.000 0.429 35 R N 0.563 121.080 120.500 0.027 0.000 2.091 35 R HA -0.073 4.241 4.340 -0.044 0.000 0.238 35 R C 1.974 178.286 176.300 0.021 0.000 1.136 35 R CA 1.053 57.161 56.100 0.014 0.000 0.959 35 R CB -0.036 30.260 30.300 -0.007 0.000 0.856 35 R HN 0.289 nan 8.270 nan 0.000 0.437 36 Q N 0.095 119.898 119.800 0.006 0.000 2.083 36 Q HA -0.071 4.243 4.340 -0.044 0.000 0.198 36 Q C 2.349 178.376 176.000 0.046 0.000 0.969 36 Q CA 1.082 56.889 55.803 0.006 0.000 0.838 36 Q CB -0.398 28.264 28.738 -0.127 0.000 0.900 36 Q HN 0.184 nan 8.270 nan 0.000 0.436 37 V N 1.517 121.431 119.914 -0.001 0.000 2.287 37 V HA -0.271 3.822 4.120 -0.044 0.000 0.248 37 V C 2.372 178.521 176.094 0.091 0.000 1.053 37 V CA 1.585 63.897 62.300 0.021 0.000 1.027 37 V CB -0.605 31.223 31.823 0.008 0.000 0.646 37 V HN 0.256 nan 8.190 nan 0.000 0.447 38 I N 0.453 121.066 120.570 0.072 0.000 2.163 38 I HA -0.345 3.798 4.170 -0.044 0.000 0.243 38 I C 2.783 178.951 176.117 0.085 0.000 1.085 38 I CA 2.264 63.604 61.300 0.067 0.000 1.347 38 I CB -0.435 37.592 38.000 0.044 0.000 1.044 38 I HN 0.516 nan 8.210 nan 0.000 0.408 39 Q N -0.132 119.734 119.800 0.110 0.000 2.245 39 Q HA -0.129 4.185 4.340 -0.044 0.000 0.201 39 Q C 2.070 178.118 176.000 0.080 0.000 0.955 39 Q CA 1.207 57.056 55.803 0.076 0.000 0.870 39 Q CB -0.441 28.323 28.738 0.044 0.000 0.945 39 Q HN 0.311 nan 8.270 nan 0.000 0.461 40 F N 1.539 121.458 119.950 -0.052 0.000 2.146 40 F HA -0.019 4.482 4.527 -0.043 0.000 0.298 40 F C 2.055 177.832 175.800 -0.040 0.000 1.096 40 F CA 0.714 58.683 58.000 -0.052 0.000 1.275 40 F CB -0.154 38.840 39.000 -0.010 0.000 1.008 40 F HN 0.011 nan 8.300 nan 0.000 0.480 41 I N -0.368 120.301 120.570 0.164 0.000 2.179 41 I HA -0.293 3.851 4.170 -0.044 0.000 0.242 41 I C 2.234 178.367 176.117 0.027 0.000 1.088 41 I CA 1.673 63.023 61.300 0.083 0.000 1.357 41 I CB -0.424 37.619 38.000 0.071 0.000 1.051 41 I HN 0.035 nan 8.210 nan 0.000 0.409 42 D N 0.915 121.326 120.400 0.018 0.000 2.117 42 D HA -0.202 4.411 4.640 -0.044 0.000 0.197 42 D C 2.026 178.289 176.300 -0.060 0.000 0.987 42 D CA 1.162 55.157 54.000 -0.009 0.000 0.829 42 D CB -0.039 40.762 40.800 0.002 0.000 0.961 42 D HN 0.118 nan 8.370 nan 0.000 0.460 43 L N 0.102 121.254 121.223 -0.119 0.000 2.083 43 L HA -0.086 4.228 4.340 -0.044 0.000 0.209 43 L C 2.274 179.038 176.870 -0.176 0.000 1.083 43 L CA 1.400 56.105 54.840 -0.225 0.000 0.752 43 L CB -0.521 41.262 42.059 -0.459 0.000 0.899 43 L HN -0.082 nan 8.230 nan 0.000 0.433 44 S N -0.550 115.083 115.700 -0.111 0.000 2.368 44 S HA -0.145 4.298 4.470 -0.044 0.000 0.225 44 S C 1.905 176.437 174.600 -0.113 0.000 1.030 44 S CA 1.546 59.700 58.200 -0.078 0.000 0.999 44 S CB -0.400 62.791 63.200 -0.015 0.000 0.844 44 S HN 0.425 nan 8.310 nan 0.000 0.459 45 L N 0.785 121.955 121.223 -0.088 0.000 2.056 45 L HA -0.065 4.249 4.340 -0.044 0.000 0.207 45 L C 2.244 179.005 176.870 -0.181 0.000 1.078 45 L CA 1.163 55.947 54.840 -0.094 0.000 0.749 45 L CB -0.612 41.434 42.059 -0.021 0.000 0.901 45 L HN 0.290 nan 8.230 nan 0.000 0.433 46 I N -0.386 120.069 120.570 -0.190 0.000 2.286 46 I HA -0.275 3.869 4.170 -0.044 0.000 0.248 46 I C 2.505 178.381 176.117 -0.401 0.000 1.115 46 I CA 1.435 62.528 61.300 -0.345 0.000 1.392 46 I CB -0.394 37.457 38.000 -0.249 0.000 1.065 46 I HN 0.261 nan 8.210 nan 0.000 0.418 47 T N 0.437 114.852 114.554 -0.232 0.000 2.746 47 T HA -0.150 4.174 4.350 -0.044 0.000 0.267 47 T C 2.002 176.478 174.700 -0.374 0.000 1.039 47 T CA 1.048 63.041 62.100 -0.178 0.000 1.142 47 T CB -0.066 68.784 68.868 -0.030 0.000 0.866 47 T HN 0.151 nan 8.240 nan 0.000 0.444 48 K N 0.948 121.037 120.400 -0.518 0.000 2.057 48 K HA -0.051 4.242 4.320 -0.044 0.000 0.206 48 K C 2.453 178.367 176.600 -1.143 0.000 1.050 48 K CA 1.147 56.849 56.287 -0.975 0.000 0.935 48 K CB -0.492 31.366 32.500 -1.069 0.000 0.715 48 K HN 0.281 nan 8.250 nan 0.000 0.439 49 Q N 0.862 120.271 119.800 -0.652 0.000 2.077 49 Q HA -0.150 4.164 4.340 -0.044 0.000 0.206 49 Q C 1.799 177.702 176.000 -0.161 0.000 0.989 49 Q CA 2.318 57.983 55.803 -0.229 0.000 0.853 49 Q CB -0.359 28.278 28.738 -0.168 0.000 0.907 49 Q HN 0.285 nan 8.270 nan 0.000 0.418 50 A N -0.864 121.766 122.820 -0.317 0.000 1.873 50 A HA -0.185 4.108 4.320 -0.044 0.000 0.215 50 A C 1.993 179.394 177.584 -0.306 0.000 1.186 50 A CA 1.665 53.518 52.037 -0.308 0.000 0.616 50 A CB -1.131 17.780 19.000 -0.148 0.000 0.823 50 A HN 0.736 nan 8.150 nan 0.000 0.442 51 H N -1.638 117.202 119.070 -0.383 0.000 2.357 51 H HA -0.232 4.301 4.556 -0.038 0.000 0.296 51 H C 1.779 177.145 175.328 0.062 0.000 1.108 51 H CA 2.583 58.450 56.048 -0.301 0.000 1.273 51 H CB -0.198 29.214 29.762 -0.584 0.000 1.367 51 H HN 0.621 nan 8.280 nan 0.000 0.498 52 W N 0.373 121.721 121.300 0.079 0.000 2.418 52 W HA 0.040 4.678 4.660 -0.038 0.000 0.292 52 W C 1.260 177.828 176.519 0.082 0.000 1.213 52 W CA 0.561 57.956 57.345 0.083 0.000 1.283 52 W CB -0.491 29.037 29.460 0.112 0.000 1.119 52 W HN 0.349 nan 8.180 nan 0.000 0.542 53 N N 0.083 118.937 118.700 0.256 0.000 2.214 53 N HA 0.067 4.781 4.740 -0.044 0.000 0.214 53 N C 0.396 176.045 175.510 0.231 0.000 1.132 53 N CA 0.138 53.345 53.050 0.260 0.000 0.856 53 N CB 0.188 38.844 38.487 0.281 0.000 1.020 53 N HN 0.188 nan 8.380 nan 0.000 0.509 54 M N 0.528 120.173 119.600 0.075 0.000 2.342 54 M HA 0.494 4.948 4.480 -0.044 0.000 0.332 54 M C -0.160 176.303 176.300 0.272 0.000 1.166 54 M CA -0.467 54.940 55.300 0.178 0.000 1.086 54 M CB 1.508 34.139 32.600 0.051 0.000 1.541 54 M HN -0.107 nan 8.290 nan 0.000 0.462 55 R N 1.006 121.646 120.500 0.233 0.000 2.692 55 R HA 0.935 5.249 4.340 -0.044 0.000 0.269 55 R C -0.613 175.746 176.300 0.099 0.000 1.030 55 R CA -0.527 55.593 56.100 0.034 0.000 0.882 55 R CB 1.219 31.446 30.300 -0.122 0.000 1.250 55 R HN 1.226 nan 8.270 nan 0.000 0.465 56 G N 0.249 109.078 108.800 0.047 0.000 2.318 56 G HA2 0.315 4.248 3.960 -0.044 0.000 0.367 56 G HA3 0.315 4.248 3.960 -0.044 0.000 0.367 56 G C -0.944 174.011 174.900 0.090 0.000 1.260 56 G CA -0.471 44.665 45.100 0.060 0.000 1.055 56 G HN 0.989 nan 8.290 nan 0.000 0.484 57 A N -0.165 122.694 122.820 0.065 0.000 2.567 57 A HA 0.465 4.758 4.320 -0.044 0.000 0.240 57 A C 1.338 178.964 177.584 0.069 0.000 1.053 57 A CA 1.871 53.941 52.037 0.055 0.000 0.755 57 A CB -0.274 18.746 19.000 0.033 0.000 0.978 57 A HN 2.593 nan 8.150 nan 0.000 0.507 58 N N 0.136 118.870 118.700 0.057 0.000 2.782 58 N HA -0.240 4.474 4.740 -0.044 0.000 0.251 58 N C 0.056 175.587 175.510 0.035 0.000 1.101 58 N CA 1.488 54.552 53.050 0.023 0.000 0.764 58 N CB -1.961 36.518 38.487 -0.013 0.000 1.122 58 N HN 0.821 nan 8.380 nan 0.000 0.561 59 F N 0.646 120.573 119.950 -0.038 0.000 2.069 59 F HA -0.082 4.428 4.527 -0.028 0.000 0.298 59 F C 2.047 177.819 175.800 -0.047 0.000 1.113 59 F CA 2.006 59.978 58.000 -0.046 0.000 1.214 59 F CB -0.576 38.384 39.000 -0.068 0.000 0.978 59 F HN 0.217 nan 8.300 nan 0.000 0.474 60 I N 0.866 121.296 120.570 -0.232 0.000 2.252 60 I HA -0.092 4.052 4.170 -0.044 0.000 0.245 60 I C 2.385 178.318 176.117 -0.307 0.000 1.102 60 I CA 1.707 62.770 61.300 -0.395 0.000 1.385 60 I CB -1.120 36.852 38.000 -0.047 0.000 1.064 60 I HN 0.213 nan 8.210 nan 0.000 0.414 61 A N -0.508 122.190 122.820 -0.203 0.000 1.930 61 A HA -0.111 4.183 4.320 -0.044 0.000 0.217 61 A C 2.354 179.788 177.584 -0.250 0.000 1.175 61 A CA 1.939 53.860 52.037 -0.194 0.000 0.627 61 A CB -1.125 17.779 19.000 -0.159 0.000 0.815 61 A HN 0.312 nan 8.150 nan 0.000 0.443 62 V N -0.561 119.198 119.914 -0.257 0.000 2.307 62 V HA -0.257 3.836 4.120 -0.044 0.000 0.245 62 V C 2.436 178.347 176.094 -0.305 0.000 1.045 62 V CA 2.399 64.538 62.300 -0.268 0.000 1.024 62 V CB -1.027 30.687 31.823 -0.182 0.000 0.651 62 V HN 0.855 nan 8.190 nan 0.000 0.449 63 H N 0.832 119.590 119.070 -0.520 0.000 2.319 63 H HA -0.221 4.313 4.556 -0.037 0.000 0.297 63 H C 2.272 177.464 175.328 -0.226 0.000 1.097 63 H CA 2.504 58.252 56.048 -0.500 0.000 1.285 63 H CB -0.015 29.117 29.762 -1.051 0.000 1.368 63 H HN 0.531 nan 8.280 nan 0.000 0.495 64 E N -0.271 119.790 120.200 -0.232 0.000 2.106 64 E HA -0.177 4.147 4.350 -0.044 0.000 0.192 64 E C 2.375 178.779 176.600 -0.326 0.000 0.984 64 E CA 0.978 57.245 56.400 -0.222 0.000 0.806 64 E CB -0.127 29.488 29.700 -0.140 0.000 0.750 64 E HN 0.564 nan 8.360 nan 0.000 0.458 65 M N 0.836 120.195 119.600 -0.402 0.000 2.108 65 M HA -0.190 4.264 4.480 -0.044 0.000 0.261 65 M C 1.978 177.707 176.300 -0.952 0.000 1.066 65 M CA 1.469 56.404 55.300 -0.608 0.000 1.107 65 M CB 0.005 32.240 32.600 -0.607 0.000 1.356 65 M HN 0.117 nan 8.290 nan 0.000 0.406 66 L N -0.130 120.627 121.223 -0.777 0.000 2.131 66 L HA -0.230 4.084 4.340 -0.044 0.000 0.210 66 L C 1.857 178.396 176.870 -0.552 0.000 1.092 66 L CA 0.967 55.380 54.840 -0.711 0.000 0.759 66 L CB -0.926 40.884 42.059 -0.414 0.000 0.903 66 L HN 0.290 nan 8.230 nan 0.000 0.435 67 D N 0.189 120.270 120.400 -0.531 0.000 2.144 67 D HA -0.118 4.496 4.640 -0.044 0.000 0.200 67 D C 2.151 178.278 176.300 -0.289 0.000 0.978 67 D CA 1.384 55.107 54.000 -0.461 0.000 0.833 67 D CB -0.216 40.336 40.800 -0.414 0.000 0.961 67 D HN 0.291 nan 8.370 nan 0.000 0.470 68 G N 0.023 108.648 108.800 -0.290 0.000 2.418 68 G HA2 -0.246 3.688 3.960 -0.044 0.000 0.217 68 G HA3 -0.246 3.688 3.960 -0.044 0.000 0.217 68 G C 1.341 176.191 174.900 -0.082 0.000 1.158 68 G CA 0.303 45.309 45.100 -0.157 0.000 0.771 68 G HN 0.153 nan 8.290 nan 0.000 0.545 69 F N 1.232 120.923 119.950 -0.430 0.000 2.134 69 F HA 0.029 4.531 4.527 -0.041 0.000 0.299 69 F C 2.628 178.312 175.800 -0.193 0.000 1.097 69 F CA 1.000 58.647 58.000 -0.589 0.000 1.264 69 F CB -1.051 37.629 39.000 -0.535 0.000 1.001 69 F HN 0.123 nan 8.300 nan 0.000 0.479 70 R N 0.643 121.151 120.500 0.014 0.000 2.083 70 R HA -0.149 4.164 4.340 -0.044 0.000 0.237 70 R C 2.018 178.332 176.300 0.022 0.000 1.137 70 R CA 2.393 58.483 56.100 -0.017 0.000 0.951 70 R CB -1.305 28.902 30.300 -0.154 0.000 0.851 70 R HN 0.194 nan 8.270 nan 0.000 0.434 71 T N 0.372 114.926 114.554 0.000 0.000 2.720 71 T HA -0.146 4.178 4.350 -0.044 0.000 0.268 71 T C 1.784 176.532 174.700 0.081 0.000 1.037 71 T CA 1.715 63.830 62.100 0.024 0.000 1.144 71 T CB -0.577 68.293 68.868 0.003 0.000 0.864 71 T HN 0.480 nan 8.240 nan 0.000 0.444 72 A N 1.005 123.924 122.820 0.164 0.000 1.930 72 A HA 0.065 4.359 4.320 -0.044 0.000 0.217 72 A C 2.313 180.100 177.584 0.338 0.000 1.175 72 A CA 1.038 53.233 52.037 0.263 0.000 0.627 72 A CB -0.768 18.572 19.000 0.567 0.000 0.815 72 A HN 0.472 nan 8.150 nan 0.000 0.443 73 L N -0.722 120.715 121.223 0.358 0.000 2.046 73 L HA -0.180 4.134 4.340 -0.044 0.000 0.208 73 L C 2.790 179.852 176.870 0.320 0.000 1.077 73 L CA 1.834 56.905 54.840 0.386 0.000 0.747 73 L CB -1.018 41.156 42.059 0.192 0.000 0.896 73 L HN 0.333 nan 8.230 nan 0.000 0.432 74 T N -0.948 113.709 114.554 0.171 0.000 2.746 74 T HA -0.175 4.149 4.350 -0.044 0.000 0.267 74 T C 1.441 176.185 174.700 0.072 0.000 1.039 74 T CA 1.490 63.654 62.100 0.107 0.000 1.142 74 T CB -0.251 68.650 68.868 0.055 0.000 0.866 74 T HN 0.315 nan 8.240 nan 0.000 0.444 75 D N 0.475 120.893 120.400 0.030 0.000 2.092 75 D HA -0.102 4.512 4.640 -0.044 0.000 0.193 75 D C 2.137 178.391 176.300 -0.077 0.000 0.994 75 D CA 1.109 55.069 54.000 -0.066 0.000 0.828 75 D CB -0.425 40.277 40.800 -0.163 0.000 0.963 75 D HN 0.451 nan 8.370 nan 0.000 0.450 76 H N 0.215 119.336 119.070 0.085 0.000 2.357 76 H HA -0.055 4.475 4.556 -0.044 0.000 0.301 76 H C 2.365 177.637 175.328 -0.094 0.000 1.082 76 H CA 1.070 57.125 56.048 0.012 0.000 1.342 76 H CB -0.326 29.493 29.762 0.095 0.000 1.389 76 H HN 0.199 nan 8.280 nan 0.000 0.511 77 L N 0.171 121.445 121.223 0.085 0.000 2.141 77 L HA -0.024 4.290 4.340 -0.044 0.000 0.209 77 L C 1.906 178.766 176.870 -0.015 0.000 1.094 77 L CA 2.059 56.882 54.840 -0.028 0.000 0.763 77 L CB -0.668 41.440 42.059 0.080 0.000 0.908 77 L HN -0.049 nan 8.230 nan 0.000 0.437 78 D N 0.060 120.465 120.400 0.007 0.000 2.117 78 D HA -0.191 4.423 4.640 -0.044 0.000 0.197 78 D C 1.932 178.216 176.300 -0.027 0.000 0.987 78 D CA 1.925 55.920 54.000 -0.008 0.000 0.829 78 D CB -0.017 40.779 40.800 -0.006 0.000 0.961 78 D HN 0.439 nan 8.370 nan 0.000 0.460 79 T N -0.204 114.331 114.554 -0.032 0.000 2.746 79 T HA -0.142 4.182 4.350 -0.044 0.000 0.267 79 T C 2.002 176.659 174.700 -0.072 0.000 1.039 79 T CA 1.140 63.213 62.100 -0.046 0.000 1.142 79 T CB -0.192 68.658 68.868 -0.031 0.000 0.866 79 T HN 0.215 nan 8.240 nan 0.000 0.444 80 M N 0.826 120.376 119.600 -0.083 0.000 2.099 80 M HA -0.000 4.454 4.480 -0.044 0.000 0.262 80 M C 2.891 179.146 176.300 -0.075 0.000 1.067 80 M CA 1.465 56.701 55.300 -0.107 0.000 1.124 80 M CB -0.497 32.034 32.600 -0.115 0.000 1.353 80 M HN 0.304 nan 8.290 nan 0.000 0.410 81 A N 0.540 123.329 122.820 -0.052 0.000 1.908 81 A HA -0.199 4.095 4.320 -0.044 0.000 0.218 81 A C 1.913 179.475 177.584 -0.037 0.000 1.181 81 A CA 1.894 53.912 52.037 -0.032 0.000 0.627 81 A CB -0.748 18.242 19.000 -0.017 0.000 0.818 81 A HN 0.553 nan 8.150 nan 0.000 0.445 82 E N -1.212 118.963 120.200 -0.042 0.000 2.208 82 E HA -0.171 4.152 4.350 -0.044 0.000 0.193 82 E C 2.229 178.795 176.600 -0.057 0.000 0.988 82 E CA 0.924 57.298 56.400 -0.043 0.000 0.828 82 E CB -0.084 29.593 29.700 -0.039 0.000 0.763 82 E HN 0.464 nan 8.360 nan 0.000 0.478 83 R N 1.396 121.851 120.500 -0.076 0.000 2.081 83 R HA -0.086 4.227 4.340 -0.044 0.000 0.235 83 R C 2.005 178.257 176.300 -0.081 0.000 1.131 83 R CA 1.617 57.660 56.100 -0.095 0.000 0.960 83 R CB -0.654 29.559 30.300 -0.145 0.000 0.856 83 R HN 0.136 nan 8.270 nan 0.000 0.436 84 A N -0.362 122.418 122.820 -0.066 0.000 1.908 84 A HA -0.103 4.191 4.320 -0.044 0.000 0.218 84 A C 2.293 179.853 177.584 -0.040 0.000 1.181 84 A CA 1.830 53.839 52.037 -0.046 0.000 0.627 84 A CB -0.644 18.340 19.000 -0.027 0.000 0.818 84 A HN 0.192 nan 8.150 nan 0.000 0.445 85 V N -0.314 119.577 119.914 -0.038 0.000 2.453 85 V HA -0.274 3.820 4.120 -0.044 0.000 0.247 85 V C 2.543 178.610 176.094 -0.044 0.000 1.048 85 V CA 2.047 64.327 62.300 -0.033 0.000 1.049 85 V CB -0.917 30.891 31.823 -0.026 0.000 0.672 85 V HN 0.635 nan 8.190 nan 0.000 0.457 86 Q N -0.133 119.636 119.800 -0.052 0.000 2.135 86 Q HA -0.148 4.165 4.340 -0.044 0.000 0.204 86 Q C 1.936 177.893 176.000 -0.072 0.000 0.981 86 Q CA 1.446 57.211 55.803 -0.062 0.000 0.856 86 Q CB -0.223 28.476 28.738 -0.066 0.000 0.902 86 Q HN 0.535 nan 8.270 nan 0.000 0.425 87 L N -0.909 120.274 121.223 -0.066 0.000 2.627 87 L HA 0.139 4.452 4.340 -0.044 0.000 0.233 87 L C 1.014 177.849 176.870 -0.059 0.000 1.144 87 L CA 0.373 55.173 54.840 -0.066 0.000 0.892 87 L CB -0.054 41.969 42.059 -0.059 0.000 1.039 87 L HN 0.456 nan 8.230 nan 0.000 0.442 88 G N -0.420 108.347 108.800 -0.055 0.000 2.157 88 G HA2 -0.210 3.724 3.960 -0.044 0.000 0.239 88 G HA3 -0.210 3.724 3.960 -0.044 0.000 0.239 88 G C 0.500 175.387 174.900 -0.022 0.000 0.982 88 G CA -0.189 44.886 45.100 -0.041 0.000 0.650 88 G HN 0.510 nan 8.290 nan 0.000 0.527 89 G N -1.229 107.558 108.800 -0.022 0.000 2.535 89 G HA2 0.639 4.573 3.960 -0.044 0.000 0.303 89 G HA3 0.639 4.573 3.960 -0.044 0.000 0.303 89 G C -0.241 174.654 174.900 -0.008 0.000 1.237 89 G CA -0.031 45.062 45.100 -0.012 0.000 0.986 89 G HN 0.898 nan 8.290 nan 0.000 0.494 90 V N 0.739 120.651 119.914 -0.002 0.000 2.370 90 V HA 0.561 4.655 4.120 -0.044 0.000 0.283 90 V C 0.733 176.828 176.094 0.001 0.000 1.023 90 V CA -0.741 61.559 62.300 0.000 0.000 0.857 90 V CB 0.926 32.751 31.823 0.005 0.000 0.985 90 V HN 0.995 nan 8.190 nan 0.000 0.443 91 A N 6.599 129.418 122.820 -0.001 0.000 2.409 91 A HA 0.682 4.976 4.320 -0.044 0.000 0.262 91 A C -0.422 177.167 177.584 0.008 0.000 1.113 91 A CA -0.188 51.850 52.037 0.001 0.000 0.790 91 A CB 0.053 19.051 19.000 -0.003 0.000 1.046 91 A HN 0.817 nan 8.150 nan 0.000 0.496 92 L N 2.951 124.181 121.223 0.012 0.000 2.294 92 L HA 0.603 4.917 4.340 -0.044 0.000 0.283 92 L C 0.939 177.821 176.870 0.021 0.000 1.015 92 L CA -0.095 54.755 54.840 0.016 0.000 0.831 92 L CB 1.830 43.899 42.059 0.017 0.000 1.217 92 L HN 0.894 nan 8.230 nan 0.000 0.420 93 G N 0.614 109.428 108.800 0.023 0.000 4.596 93 G HA2 0.073 4.007 3.960 -0.044 0.000 0.276 93 G HA3 0.073 4.007 3.960 -0.044 0.000 0.276 93 G C 0.265 175.183 174.900 0.029 0.000 1.013 93 G CA 0.035 45.152 45.100 0.028 0.000 0.778 93 G HN 0.508 nan 8.290 nan 0.000 0.389 94 T N -2.493 112.077 114.554 0.026 0.000 2.882 94 T HA 0.360 4.683 4.350 -0.044 0.000 0.287 94 T C 1.590 176.307 174.700 0.029 0.000 1.014 94 T CA 0.526 62.642 62.100 0.026 0.000 1.049 94 T CB 1.593 70.475 68.868 0.023 0.000 1.001 94 T HN -0.138 nan 8.240 nan 0.000 0.525 95 T N 1.625 116.197 114.554 0.030 0.000 2.759 95 T HA -0.163 4.161 4.350 -0.044 0.000 0.269 95 T C 2.038 176.756 174.700 0.030 0.000 1.042 95 T CA 1.805 63.925 62.100 0.033 0.000 1.140 95 T CB -0.376 68.513 68.868 0.035 0.000 0.864 95 T HN 0.659 nan 8.240 nan 0.000 0.455 96 Q N 0.414 120.230 119.800 0.026 0.000 2.084 96 Q HA -0.012 4.301 4.340 -0.044 0.000 0.202 96 Q C 2.509 178.523 176.000 0.023 0.000 0.978 96 Q CA 0.931 56.748 55.803 0.024 0.000 0.844 96 Q CB -0.699 28.051 28.738 0.021 0.000 0.898 96 Q HN 0.356 nan 8.270 nan 0.000 0.426 97 V N 0.421 120.349 119.914 0.023 0.000 2.307 97 V HA -0.216 3.878 4.120 -0.044 0.000 0.245 97 V C 1.972 178.081 176.094 0.025 0.000 1.045 97 V CA 1.246 63.560 62.300 0.023 0.000 1.024 97 V CB -0.504 31.332 31.823 0.022 0.000 0.651 97 V HN 0.344 nan 8.190 nan 0.000 0.449 98 I N 0.963 121.550 120.570 0.029 0.000 2.179 98 I HA -0.231 3.913 4.170 -0.044 0.000 0.242 98 I C 2.378 178.513 176.117 0.030 0.000 1.088 98 I CA 2.003 63.322 61.300 0.031 0.000 1.357 98 I CB -1.744 36.277 38.000 0.034 0.000 1.051 98 I HN 0.425 nan 8.210 nan 0.000 0.409 99 N N 0.951 119.669 118.700 0.030 0.000 2.120 99 N HA -0.153 4.561 4.740 -0.044 0.000 0.188 99 N C 1.906 177.432 175.510 0.026 0.000 1.024 99 N CA 1.757 54.825 53.050 0.030 0.000 0.852 99 N CB -0.021 38.484 38.487 0.031 0.000 1.003 99 N HN 0.137 nan 8.380 nan 0.000 0.424 100 S N -0.674 115.040 115.700 0.023 0.000 2.406 100 S HA 0.073 4.516 4.470 -0.044 0.000 0.228 100 S C 1.340 175.951 174.600 0.018 0.000 1.020 100 S CA 0.803 59.015 58.200 0.020 0.000 0.965 100 S CB 0.060 63.271 63.200 0.018 0.000 0.798 100 S HN 0.318 nan 8.310 nan 0.000 0.488 101 K N 0.455 120.867 120.400 0.020 0.000 2.380 101 K HA 0.189 4.483 4.320 -0.044 0.000 0.198 101 K C 0.674 177.285 176.600 0.018 0.000 1.070 101 K CA 0.088 56.386 56.287 0.018 0.000 1.040 101 K CB -0.048 32.463 32.500 0.018 0.000 0.903 101 K HN 0.197 nan 8.250 nan 0.000 0.549 102 T N 3.934 118.500 114.554 0.021 0.000 2.928 102 T HA 0.061 4.385 4.350 -0.044 0.000 0.305 102 T C -1.550 173.159 174.700 0.016 0.000 1.035 102 T CA -0.977 61.135 62.100 0.020 0.000 1.145 102 T CB 0.805 69.687 68.868 0.024 0.000 0.963 102 T HN 0.010 nan 8.240 nan 0.000 0.545 103 P HA 0.184 nan 4.420 nan 0.000 0.245 103 P C 0.006 177.311 177.300 0.010 0.000 1.206 103 P CA 0.163 63.267 63.100 0.007 0.000 0.781 103 P CB 0.189 31.888 31.700 -0.001 0.000 0.994 104 L N 0.779 122.010 121.223 0.014 0.000 2.305 104 L HA 0.291 4.604 4.340 -0.044 0.000 0.281 104 L C 0.975 177.869 176.870 0.041 0.000 1.085 104 L CA -0.837 54.017 54.840 0.025 0.000 0.813 104 L CB 0.746 42.818 42.059 0.021 0.000 1.157 104 L HN -0.120 nan 8.230 nan 0.000 0.436 105 K N 2.279 122.705 120.400 0.044 0.000 2.489 105 K HA 0.006 4.300 4.320 -0.044 0.000 0.278 105 K C 0.324 176.965 176.600 0.069 0.000 1.000 105 K CA -0.114 56.198 56.287 0.042 0.000 1.012 105 K CB 0.715 33.230 32.500 0.026 0.000 0.903 105 K HN 0.585 nan 8.250 nan 0.000 0.485 106 S N 3.361 119.097 115.700 0.059 0.000 2.593 106 S HA -0.146 4.298 4.470 -0.044 0.000 0.300 106 S C -0.672 173.990 174.600 0.103 0.000 1.267 106 S CA -0.158 58.092 58.200 0.084 0.000 1.065 106 S CB -0.034 63.200 63.200 0.057 0.000 0.807 106 S HN 0.452 nan 8.310 nan 0.000 0.499 107 Y N 7.145 127.464 120.300 0.032 0.000 2.359 107 Y HA 0.369 4.891 4.550 -0.046 0.000 0.330 107 Y C -1.662 174.256 175.900 0.030 0.000 1.143 107 Y CA -1.901 56.221 58.100 0.037 0.000 1.318 107 Y CB 0.591 39.086 38.460 0.058 0.000 1.234 107 Y HN 0.531 nan 8.280 nan 0.000 0.522 108 P HA 0.048 nan 4.420 nan 0.000 0.271 108 P C -0.131 177.133 177.300 -0.060 0.000 1.216 108 P CA 0.225 63.191 63.100 -0.224 0.000 0.771 108 P CB 1.178 32.672 31.700 -0.344 0.000 0.864 109 L N 1.553 122.779 121.223 0.006 0.000 2.585 109 L HA 0.061 4.375 4.340 -0.044 0.000 0.226 109 L C 1.310 178.177 176.870 -0.003 0.000 1.113 109 L CA 0.456 55.335 54.840 0.065 0.000 0.876 109 L CB -0.329 41.781 42.059 0.085 0.000 1.072 109 L HN 0.373 nan 8.230 nan 0.000 0.468 110 D N 0.678 121.039 120.400 -0.064 0.000 2.398 110 D HA 0.066 4.679 4.640 -0.044 0.000 0.210 110 D C 0.643 176.844 176.300 -0.164 0.000 1.094 110 D CA -0.188 53.771 54.000 -0.068 0.000 0.839 110 D CB -0.058 40.730 40.800 -0.020 0.000 0.963 110 D HN 0.371 nan 8.370 nan 0.000 0.506 111 I N -2.705 117.691 120.570 -0.289 0.000 2.566 111 I HA 0.516 4.659 4.170 -0.044 0.000 0.303 111 I C 0.104 175.934 176.117 -0.478 0.000 0.983 111 I CA -0.737 60.356 61.300 -0.345 0.000 1.235 111 I CB 1.475 39.204 38.000 -0.451 0.000 1.386 111 I HN -0.289 nan 8.210 nan 0.000 0.494 112 H N 1.563 120.653 119.070 0.032 0.000 2.602 112 H HA 0.270 4.803 4.556 -0.038 0.000 0.222 112 H C -0.048 175.425 175.328 0.242 0.000 0.886 112 H CA -0.350 55.825 56.048 0.212 0.000 1.008 112 H CB 0.242 30.078 29.762 0.123 0.000 1.380 112 H HN 0.618 nan 8.280 nan 0.000 0.417 113 N N 1.314 120.148 118.700 0.224 0.000 2.412 113 N HA -0.040 4.674 4.740 -0.044 0.000 0.254 113 N C 0.910 176.566 175.510 0.243 0.000 1.232 113 N CA -0.078 53.081 53.050 0.183 0.000 0.880 113 N CB 1.767 40.311 38.487 0.095 0.000 1.076 113 N HN -0.038 nan 8.380 nan 0.000 0.458 114 V N 1.746 121.794 119.914 0.224 0.000 2.324 114 V HA -0.295 3.798 4.120 -0.044 0.000 0.250 114 V C 2.231 178.420 176.094 0.158 0.000 1.060 114 V CA 1.654 64.080 62.300 0.211 0.000 1.042 114 V CB -0.441 31.474 31.823 0.153 0.000 0.650 114 V HN 0.709 nan 8.190 nan 0.000 0.450 115 Q N -0.523 119.339 119.800 0.102 0.000 2.124 115 Q HA -0.205 4.109 4.340 -0.044 0.000 0.202 115 Q C 2.060 178.095 176.000 0.059 0.000 0.977 115 Q CA 1.641 57.484 55.803 0.067 0.000 0.850 115 Q CB -0.530 28.234 28.738 0.044 0.000 0.901 115 Q HN 0.661 nan 8.270 nan 0.000 0.429 116 D N -0.232 120.192 120.400 0.040 0.000 2.097 116 D HA -0.125 4.489 4.640 -0.044 0.000 0.195 116 D C 1.885 178.164 176.300 -0.034 0.000 0.989 116 D CA 1.117 55.096 54.000 -0.034 0.000 0.827 116 D CB -0.381 40.354 40.800 -0.108 0.000 0.966 116 D HN 0.435 nan 8.370 nan 0.000 0.456 117 H N 0.132 119.249 119.070 0.077 0.000 2.352 117 H HA -0.008 4.521 4.556 -0.045 0.000 0.299 117 H C 2.250 177.657 175.328 0.131 0.000 1.097 117 H CA 0.797 56.934 56.048 0.148 0.000 1.311 117 H CB -0.101 29.761 29.762 0.167 0.000 1.377 117 H HN 0.050 nan 8.280 nan 0.000 0.504 118 L N 0.317 121.656 121.223 0.193 0.000 2.046 118 L HA -0.215 4.098 4.340 -0.044 0.000 0.208 118 L C 2.195 179.123 176.870 0.096 0.000 1.077 118 L CA 1.460 56.367 54.840 0.112 0.000 0.747 118 L CB -0.251 41.846 42.059 0.064 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.432 119 K N -0.553 119.893 120.400 0.076 0.000 2.057 119 K HA -0.133 4.161 4.320 -0.044 0.000 0.206 119 K C 2.102 178.744 176.600 0.070 0.000 1.050 119 K CA 0.967 57.288 56.287 0.056 0.000 0.935 119 K CB -0.020 32.495 32.500 0.024 0.000 0.715 119 K HN 0.192 nan 8.250 nan 0.000 0.439 120 E N 1.004 121.247 120.200 0.071 0.000 2.106 120 E HA -0.139 4.185 4.350 -0.044 0.000 0.192 120 E C 2.125 178.882 176.600 0.261 0.000 0.984 120 E CA 0.938 57.388 56.400 0.083 0.000 0.806 120 E CB -0.156 29.476 29.700 -0.114 0.000 0.750 120 E HN 0.295 nan 8.360 nan 0.000 0.458 121 L N 0.566 121.980 121.223 0.319 0.000 2.046 121 L HA -0.154 4.160 4.340 -0.044 0.000 0.208 121 L C 2.571 179.594 176.870 0.255 0.000 1.077 121 L CA 1.195 56.225 54.840 0.317 0.000 0.747 121 L CB -0.536 41.633 42.059 0.184 0.000 0.896 121 L HN 0.059 nan 8.230 nan 0.000 0.432 122 A N -0.117 122.792 122.820 0.148 0.000 1.902 122 A HA -0.240 4.054 4.320 -0.044 0.000 0.217 122 A C 1.917 179.589 177.584 0.147 0.000 1.181 122 A CA 2.017 54.128 52.037 0.122 0.000 0.623 122 A CB -0.563 18.486 19.000 0.082 0.000 0.818 122 A HN 0.352 nan 8.150 nan 0.000 0.443 123 D N -0.502 119.973 120.400 0.125 0.000 2.123 123 D HA -0.139 4.475 4.640 -0.044 0.000 0.196 123 D C 2.204 178.569 176.300 0.109 0.000 0.992 123 D CA 1.385 55.443 54.000 0.097 0.000 0.833 123 D CB -0.283 40.558 40.800 0.069 0.000 0.954 123 D HN 0.472 nan 8.370 nan 0.000 0.455 124 R N -0.942 119.652 120.500 0.157 0.000 2.093 124 R HA -0.030 4.283 4.340 -0.044 0.000 0.224 124 R C 2.299 178.636 176.300 0.062 0.000 1.101 124 R CA 0.458 56.626 56.100 0.114 0.000 0.979 124 R CB -0.264 30.127 30.300 0.151 0.000 0.877 124 R HN 0.229 nan 8.270 nan 0.000 0.441 125 Y N 0.719 121.016 120.300 -0.004 0.000 2.207 125 Y HA -0.205 4.318 4.550 -0.045 0.000 0.287 125 Y C 2.441 178.308 175.900 -0.055 0.000 1.156 125 Y CA 1.418 59.488 58.100 -0.049 0.000 1.182 125 Y CB -0.379 38.066 38.460 -0.024 0.000 0.979 125 Y HN 0.122 nan 8.280 nan 0.000 0.521 126 A N -0.822 122.073 122.820 0.124 0.000 1.930 126 A HA -0.116 4.178 4.320 -0.044 0.000 0.217 126 A C 2.405 179.993 177.584 0.006 0.000 1.175 126 A CA 1.660 53.731 52.037 0.057 0.000 0.627 126 A CB -1.126 17.911 19.000 0.061 0.000 0.815 126 A HN 0.233 nan 8.150 nan 0.000 0.443 127 V N -0.297 119.616 119.914 -0.001 0.000 2.287 127 V HA -0.248 3.846 4.120 -0.044 0.000 0.248 127 V C 2.582 178.640 176.094 -0.060 0.000 1.053 127 V CA 2.140 64.425 62.300 -0.024 0.000 1.027 127 V CB -0.809 31.004 31.823 -0.017 0.000 0.646 127 V HN 0.380 nan 8.190 nan 0.000 0.447 128 V N 0.154 120.000 119.914 -0.112 0.000 2.307 128 V HA -0.221 3.872 4.120 -0.044 0.000 0.245 128 V C 2.698 178.709 176.094 -0.138 0.000 1.045 128 V CA 1.940 64.137 62.300 -0.171 0.000 1.024 128 V CB -1.172 30.424 31.823 -0.378 0.000 0.651 128 V HN 0.550 nan 8.190 nan 0.000 0.449 129 A N 0.633 123.377 122.820 -0.128 0.000 1.883 129 A HA -0.245 4.049 4.320 -0.044 0.000 0.217 129 A C 2.062 179.605 177.584 -0.068 0.000 1.186 129 A CA 2.188 54.169 52.037 -0.093 0.000 0.624 129 A CB -0.724 18.244 19.000 -0.054 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N -0.158 118.511 118.700 -0.052 0.000 2.244 130 N HA -0.130 4.583 4.740 -0.044 0.000 0.183 130 N C 1.394 176.868 175.510 -0.060 0.000 1.016 130 N CA 1.632 54.654 53.050 -0.046 0.000 0.866 130 N CB -0.431 38.038 38.487 -0.030 0.000 0.980 130 N HN 0.670 nan 8.380 nan 0.000 0.430 131 D N 0.100 120.460 120.400 -0.067 0.000 2.137 131 D HA -0.044 4.570 4.640 -0.044 0.000 0.202 131 D C 1.843 178.064 176.300 -0.132 0.000 0.970 131 D CA 0.317 54.267 54.000 -0.084 0.000 0.837 131 D CB 0.065 40.823 40.800 -0.070 0.000 0.981 131 D HN -0.075 nan 8.370 nan 0.000 0.475 132 V N 0.261 120.103 119.914 -0.120 0.000 2.626 132 V HA -0.117 3.977 4.120 -0.044 0.000 0.252 132 V C 2.353 178.337 176.094 -0.184 0.000 1.067 132 V CA 1.562 63.743 62.300 -0.199 0.000 1.081 132 V CB -0.415 31.386 31.823 -0.037 0.000 0.686 132 V HN 0.164 nan 8.190 nan 0.000 0.468 133 R N -0.216 120.218 120.500 -0.110 0.000 2.081 133 R HA -0.169 4.145 4.340 -0.044 0.000 0.235 133 R C 2.367 178.619 176.300 -0.081 0.000 1.131 133 R CA 1.887 57.938 56.100 -0.081 0.000 0.960 133 R CB -0.148 30.114 30.300 -0.063 0.000 0.856 133 R HN 0.481 nan 8.270 nan 0.000 0.436 134 K N -0.418 119.926 120.400 -0.093 0.000 2.155 134 K HA -0.024 4.270 4.320 -0.044 0.000 0.203 134 K C 1.969 178.508 176.600 -0.102 0.000 1.052 134 K CA 1.037 57.276 56.287 -0.080 0.000 0.948 134 K CB -0.013 32.445 32.500 -0.070 0.000 0.728 134 K HN 0.172 nan 8.250 nan 0.000 0.448 135 A N 1.550 124.249 122.820 -0.203 0.000 1.978 135 A HA -0.160 4.133 4.320 -0.044 0.000 0.220 135 A C 2.039 179.574 177.584 -0.081 0.000 1.170 135 A CA 1.211 53.063 52.037 -0.309 0.000 0.636 135 A CB -0.650 17.838 19.000 -0.855 0.000 0.810 135 A HN 0.185 nan 8.150 nan 0.000 0.448 136 I N -0.272 120.293 120.570 -0.007 0.000 2.118 136 I HA -0.280 3.864 4.170 -0.044 0.000 0.241 136 I C 2.644 178.821 176.117 0.100 0.000 1.070 136 I CA 1.497 62.885 61.300 0.147 0.000 1.327 136 I CB -0.678 37.366 38.000 0.073 0.000 1.034 136 I HN 0.390 nan 8.210 nan 0.000 0.405 137 G N -0.126 108.696 108.800 0.037 0.000 2.448 137 G HA2 -0.141 3.793 3.960 -0.044 0.000 0.218 137 G HA3 -0.141 3.793 3.960 -0.044 0.000 0.218 137 G C 1.476 176.394 174.900 0.029 0.000 1.135 137 G CA 0.246 45.360 45.100 0.024 0.000 0.784 137 G HN 0.438 nan 8.290 nan 0.000 0.543 138 E N 0.346 120.566 120.200 0.033 0.000 2.285 138 E HA 0.178 4.501 4.350 -0.044 0.000 0.194 138 E C 1.353 177.995 176.600 0.071 0.000 0.997 138 E CA 0.113 56.534 56.400 0.035 0.000 0.845 138 E CB 0.135 29.841 29.700 0.011 0.000 0.782 138 E HN 0.341 nan 8.360 nan 0.000 0.491 139 A N 1.533 124.428 122.820 0.125 0.000 2.350 139 A HA 0.093 4.387 4.320 -0.044 0.000 0.293 139 A C 0.651 178.265 177.584 0.050 0.000 1.231 139 A CA -0.099 52.013 52.037 0.125 0.000 0.883 139 A CB 0.297 19.412 19.000 0.191 0.000 1.133 139 A HN 0.026 nan 8.150 nan 0.000 0.533 140 K N 1.356 121.772 120.400 0.027 0.000 2.296 140 K HA -0.066 4.228 4.320 -0.044 0.000 0.200 140 K C 0.055 176.649 176.600 -0.011 0.000 1.048 140 K CA 0.783 57.074 56.287 0.006 0.000 0.966 140 K CB 0.098 32.601 32.500 0.004 0.000 0.754 140 K HN 0.845 nan 8.250 nan 0.000 0.466 141 D N 0.824 121.209 120.400 -0.024 0.000 2.339 141 D HA -0.005 4.609 4.640 -0.044 0.000 0.256 141 D C 0.301 176.564 176.300 -0.062 0.000 1.214 141 D CA 0.090 54.061 54.000 -0.048 0.000 0.877 141 D CB 1.102 41.861 40.800 -0.068 0.000 1.111 141 D HN -0.010 nan 8.370 nan 0.000 0.478 142 E N 2.024 122.193 120.200 -0.052 0.000 2.110 142 E HA -0.148 4.176 4.350 -0.044 0.000 0.193 142 E C 1.113 177.668 176.600 -0.076 0.000 0.988 142 E CA 1.046 57.415 56.400 -0.051 0.000 0.804 142 E CB 0.110 29.788 29.700 -0.038 0.000 0.745 142 E HN 0.529 nan 8.360 nan 0.000 0.458 143 D N -0.173 120.173 120.400 -0.089 0.000 2.117 143 D HA -0.118 4.496 4.640 -0.044 0.000 0.197 143 D C 1.861 178.056 176.300 -0.174 0.000 0.987 143 D CA 1.498 55.432 54.000 -0.109 0.000 0.829 143 D CB -0.455 40.284 40.800 -0.101 0.000 0.961 143 D HN 0.150 nan 8.370 nan 0.000 0.460 144 T N 0.523 114.941 114.554 -0.226 0.000 2.777 144 T HA -0.069 4.255 4.350 -0.044 0.000 0.266 144 T C 2.018 176.423 174.700 -0.492 0.000 1.040 144 T CA 1.351 63.194 62.100 -0.429 0.000 1.141 144 T CB -0.273 68.348 68.868 -0.412 0.000 0.868 144 T HN 0.186 nan 8.240 nan 0.000 0.444 145 A N 1.576 124.271 122.820 -0.208 0.000 1.940 145 A HA -0.174 4.120 4.320 -0.044 0.000 0.219 145 A C 2.071 179.632 177.584 -0.039 0.000 1.176 145 A CA 2.129 54.141 52.037 -0.042 0.000 0.631 145 A CB -0.827 18.178 19.000 0.008 0.000 0.814 145 A HN 0.535 nan 8.150 nan 0.000 0.446 146 D N -0.334 120.017 120.400 -0.082 0.000 2.117 146 D HA -0.110 4.504 4.640 -0.044 0.000 0.198 146 D C 1.722 177.984 176.300 -0.064 0.000 0.982 146 D CA 1.315 55.281 54.000 -0.056 0.000 0.828 146 D CB -0.204 40.561 40.800 -0.058 0.000 0.967 146 D HN 0.483 nan 8.370 nan 0.000 0.464 147 I N -0.254 120.227 120.570 -0.148 0.000 2.163 147 I HA -0.269 3.874 4.170 -0.044 0.000 0.243 147 I C 1.754 177.840 176.117 -0.050 0.000 1.085 147 I CA 0.708 61.921 61.300 -0.146 0.000 1.347 147 I CB -0.293 37.537 38.000 -0.285 0.000 1.044 147 I HN 0.060 nan 8.210 nan 0.000 0.408 148 F N 0.874 120.771 119.950 -0.089 0.000 2.171 148 F HA -0.171 4.329 4.527 -0.044 0.000 0.300 148 F C 2.738 178.476 175.800 -0.103 0.000 1.090 148 F CA 1.298 59.233 58.000 -0.108 0.000 1.293 148 F CB -1.707 37.243 39.000 -0.084 0.000 1.013 148 F HN 0.038 nan 8.300 nan 0.000 0.486 149 T N -0.039 114.579 114.554 0.107 0.000 2.737 149 T HA -0.133 4.191 4.350 -0.044 0.000 0.265 149 T C 2.343 177.030 174.700 -0.021 0.000 1.038 149 T CA 1.357 63.474 62.100 0.027 0.000 1.144 149 T CB -0.652 68.225 68.868 0.014 0.000 0.866 149 T HN 0.253 nan 8.240 nan 0.000 0.434 150 A N 1.459 124.273 122.820 -0.011 0.000 1.902 150 A HA 0.130 4.424 4.320 -0.044 0.000 0.217 150 A C 2.622 180.105 177.584 -0.170 0.000 1.181 150 A CA 1.874 53.910 52.037 -0.002 0.000 0.623 150 A CB -1.069 17.993 19.000 0.102 0.000 0.818 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.905 121.731 122.820 -0.307 0.000 1.898 151 A HA -0.073 4.221 4.320 -0.044 0.000 0.216 151 A C 2.492 179.893 177.584 -0.304 0.000 1.181 151 A CA 2.097 53.744 52.037 -0.649 0.000 0.620 151 A CB -0.962 17.846 19.000 -0.320 0.000 0.819 151 A HN 0.595 nan 8.150 nan 0.000 0.442 152 S N -0.643 114.972 115.700 -0.142 0.000 2.382 152 S HA -0.185 4.259 4.470 -0.044 0.000 0.228 152 S C 2.180 176.675 174.600 -0.174 0.000 1.027 152 S CA 1.444 59.572 58.200 -0.119 0.000 0.991 152 S CB -0.359 62.800 63.200 -0.069 0.000 0.823 152 S HN 0.593 nan 8.310 nan 0.000 0.469 153 R N 0.497 120.895 120.500 -0.170 0.000 2.091 153 R HA -0.070 4.244 4.340 -0.044 0.000 0.238 153 R C 1.988 178.109 176.300 -0.298 0.000 1.136 153 R CA 1.736 57.729 56.100 -0.178 0.000 0.959 153 R CB -0.393 29.837 30.300 -0.117 0.000 0.856 153 R HN 0.422 nan 8.270 nan 0.000 0.437 154 D N 0.244 120.401 120.400 -0.404 0.000 2.117 154 D HA -0.108 4.506 4.640 -0.044 0.000 0.198 154 D C 1.898 177.535 176.300 -1.105 0.000 0.982 154 D CA 0.763 54.272 54.000 -0.818 0.000 0.828 154 D CB -0.020 40.397 40.800 -0.639 0.000 0.967 154 D HN 0.040 nan 8.370 nan 0.000 0.464 155 L N 1.036 121.900 121.223 -0.597 0.000 2.046 155 L HA -0.167 4.147 4.340 -0.044 0.000 0.208 155 L C 1.688 178.414 176.870 -0.240 0.000 1.077 155 L CA 1.603 56.220 54.840 -0.372 0.000 0.747 155 L CB -0.818 41.096 42.059 -0.242 0.000 0.896 155 L HN 0.003 nan 8.230 nan 0.000 0.432 156 D N -0.513 119.755 120.400 -0.220 0.000 2.144 156 D HA -0.175 4.439 4.640 -0.044 0.000 0.200 156 D C 2.167 178.426 176.300 -0.067 0.000 0.978 156 D CA 0.869 54.803 54.000 -0.109 0.000 0.833 156 D CB 0.080 40.817 40.800 -0.104 0.000 0.961 156 D HN 0.227 nan 8.370 nan 0.000 0.470 157 K N -0.206 120.077 120.400 -0.195 0.000 2.026 157 K HA -0.133 4.160 4.320 -0.044 0.000 0.208 157 K C 1.840 178.352 176.600 -0.146 0.000 1.048 157 K CA 0.943 57.153 56.287 -0.129 0.000 0.929 157 K CB -0.096 32.231 32.500 -0.289 0.000 0.713 157 K HN -0.021 nan 8.250 nan 0.000 0.439 158 F N 1.230 120.941 119.950 -0.399 0.000 2.146 158 F HA -0.124 4.379 4.527 -0.041 0.000 0.298 158 F C 2.185 177.765 175.800 -0.366 0.000 1.096 158 F CA 0.408 57.976 58.000 -0.720 0.000 1.275 158 F CB -1.200 37.144 39.000 -1.093 0.000 1.008 158 F HN 0.070 nan 8.300 nan 0.000 0.480 159 L N -0.294 120.956 121.223 0.046 0.000 2.012 159 L HA -0.227 4.086 4.340 -0.044 0.000 0.210 159 L C 2.310 179.280 176.870 0.167 0.000 1.073 159 L CA 1.873 56.769 54.840 0.092 0.000 0.748 159 L CB -1.206 40.924 42.059 0.119 0.000 0.891 159 L HN 0.325 nan 8.230 nan 0.000 0.431 160 W N -0.428 120.891 121.300 0.032 0.000 2.358 160 W HA -0.249 4.386 4.660 -0.041 0.000 0.303 160 W C 2.180 178.854 176.519 0.258 0.000 1.208 160 W CA 1.487 58.892 57.345 0.099 0.000 1.274 160 W CB -0.713 28.781 29.460 0.057 0.000 1.138 160 W HN 0.165 nan 8.180 nan 0.000 0.515 161 F N 0.733 120.517 119.950 -0.278 0.000 2.126 161 F HA -0.189 4.312 4.527 -0.044 0.000 0.299 161 F C 2.353 178.050 175.800 -0.171 0.000 1.096 161 F CA 1.400 59.175 58.000 -0.375 0.000 1.255 161 F CB -1.428 37.561 39.000 -0.017 0.000 0.997 161 F HN -0.086 nan 8.300 nan 0.000 0.479 162 I N -0.183 120.473 120.570 0.144 0.000 2.142 162 I HA -0.279 3.865 4.170 -0.044 0.000 0.240 162 I C 2.279 178.408 176.117 0.021 0.000 1.078 162 I CA 1.413 62.743 61.300 0.050 0.000 1.343 162 I CB -0.517 37.467 38.000 -0.027 0.000 1.046 162 I HN 0.106 nan 8.210 nan 0.000 0.405 163 E N 0.397 120.627 120.200 0.050 0.000 2.118 163 E HA -0.179 4.144 4.350 -0.044 0.000 0.195 163 E C 2.199 178.823 176.600 0.040 0.000 0.992 163 E CA 1.457 57.896 56.400 0.066 0.000 0.804 163 E CB -0.083 29.689 29.700 0.120 0.000 0.741 163 E HN 0.367 nan 8.360 nan 0.000 0.458 164 S N 0.830 116.521 115.700 -0.014 0.000 2.515 164 S HA -0.005 4.438 4.470 -0.044 0.000 0.231 164 S C 1.307 175.863 174.600 -0.072 0.000 0.987 164 S CA 0.313 58.483 58.200 -0.051 0.000 0.936 164 S CB -0.004 63.072 63.200 -0.206 0.000 0.766 164 S HN 0.258 nan 8.310 nan 0.000 0.528 165 N N 0.843 119.498 118.700 -0.075 0.000 2.336 165 N HA 0.203 4.917 4.740 -0.044 0.000 0.189 165 N C -0.017 175.478 175.510 -0.024 0.000 1.113 165 N CA 0.187 53.196 53.050 -0.068 0.000 0.858 165 N CB 0.315 38.748 38.487 -0.089 0.000 0.970 165 N HN 0.395 nan 8.380 nan 0.000 0.471 166 I N 1.893 122.462 120.570 -0.002 0.000 2.416 166 I HA 0.019 4.162 4.170 -0.044 0.000 0.288 166 I C 0.913 177.039 176.117 0.015 0.000 1.051 166 I CA -0.098 61.211 61.300 0.015 0.000 1.375 166 I CB 0.810 38.827 38.000 0.028 0.000 1.407 166 I HN -0.093 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.324 4.350 -0.044 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