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 3ak8_1_E 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 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.014 0.000 0.885 13 N CB 0.000 38.497 38.487 0.016 0.000 1.341 14 L N 1.617 122.850 121.223 0.017 0.000 2.439 14 L HA 0.396 4.678 4.340 -0.098 0.000 0.269 14 L C 0.406 177.293 176.870 0.029 0.000 1.179 14 L CA -0.511 54.338 54.840 0.014 0.000 0.828 14 L CB 0.371 42.434 42.059 0.006 0.000 1.106 14 L HN 0.317 nan 8.230 nan 0.000 0.467 15 L N 2.014 123.251 121.223 0.023 0.000 2.417 15 L HA 0.180 4.462 4.340 -0.098 0.000 0.268 15 L C -0.200 176.701 176.870 0.053 0.000 1.158 15 L CA -0.313 54.554 54.840 0.045 0.000 0.819 15 L CB 0.132 42.208 42.059 0.028 0.000 1.112 15 L HN 0.384 nan 8.230 nan 0.000 0.458 16 Y N 1.800 122.097 120.300 -0.005 0.000 2.511 16 Y HA 0.236 4.771 4.550 -0.025 0.000 0.332 16 Y C 0.312 176.208 175.900 -0.007 0.000 1.177 16 Y CA 0.398 58.495 58.100 -0.006 0.000 1.422 16 Y CB 0.844 39.301 38.460 -0.005 0.000 1.271 16 Y HN 0.588 nan 8.280 nan 0.000 0.550 17 T N 5.576 119.529 114.554 -1.001 0.000 2.894 17 T HA 0.348 4.640 4.350 -0.098 0.000 0.309 17 T C 0.502 174.593 174.700 -1.014 0.000 1.208 17 T CA -0.843 60.770 62.100 -0.812 0.000 1.016 17 T CB 1.247 69.912 68.868 -0.337 0.000 1.192 17 T HN 0.807 nan 8.240 nan 0.000 0.491 18 R N 1.543 121.706 120.500 -0.561 0.000 2.293 18 R HA 0.039 4.320 4.340 -0.098 0.000 0.219 18 R C 0.960 177.157 176.300 -0.171 0.000 1.091 18 R CA 0.203 56.155 56.100 -0.246 0.000 1.004 18 R CB -0.149 30.111 30.300 -0.068 0.000 0.865 18 R HN 0.451 nan 8.270 nan 0.000 0.469 19 N N 2.403 120.989 118.700 -0.190 0.000 2.411 19 N HA -0.103 4.578 4.740 -0.098 0.000 0.265 19 N C -0.244 175.197 175.510 -0.115 0.000 1.266 19 N CA 0.448 53.422 53.050 -0.128 0.000 0.889 19 N CB 0.808 39.223 38.487 -0.121 0.000 1.069 19 N HN 0.166 nan 8.380 nan 0.000 0.476 20 D N 2.569 122.925 120.400 -0.074 0.000 2.388 20 D HA 0.015 4.596 4.640 -0.098 0.000 0.221 20 D C 0.140 176.414 176.300 -0.043 0.000 1.133 20 D CA -0.342 53.626 54.000 -0.053 0.000 0.831 20 D CB -0.347 40.434 40.800 -0.031 0.000 0.962 20 D HN 0.104 nan 8.370 nan 0.000 0.502 21 V N 1.943 121.827 119.914 -0.050 0.000 2.752 21 V HA -0.012 4.050 4.120 -0.098 0.000 0.306 21 V C 1.316 177.389 176.094 -0.035 0.000 1.099 21 V CA 0.150 62.424 62.300 -0.042 0.000 1.240 21 V CB 0.279 32.073 31.823 -0.049 0.000 0.887 21 V HN 0.489 nan 8.190 nan 0.000 0.499 22 S N 2.993 118.678 115.700 -0.024 0.000 2.576 22 S HA 0.034 4.446 4.470 -0.098 0.000 0.272 22 S C 1.109 175.700 174.600 -0.015 0.000 1.352 22 S CA 0.351 58.541 58.200 -0.016 0.000 1.021 22 S CB 0.650 63.844 63.200 -0.011 0.000 0.887 22 S HN 0.862 nan 8.310 nan 0.000 0.542 23 E N 1.133 121.328 120.200 -0.007 0.000 2.085 23 E HA -0.183 4.108 4.350 -0.098 0.000 0.194 23 E C 2.081 178.679 176.600 -0.005 0.000 0.994 23 E CA 1.399 57.796 56.400 -0.004 0.000 0.801 23 E CB -0.405 29.298 29.700 0.005 0.000 0.743 23 E HN 0.751 nan 8.360 nan 0.000 0.453 24 S N 0.240 115.939 115.700 -0.003 0.000 2.356 24 S HA -0.186 4.225 4.470 -0.098 0.000 0.223 24 S C 1.485 176.082 174.600 -0.005 0.000 1.032 24 S CA 1.794 59.993 58.200 -0.002 0.000 1.005 24 S CB -0.371 62.828 63.200 -0.001 0.000 0.867 24 S HN 0.320 nan 8.310 nan 0.000 0.449 25 D N 0.861 121.255 120.400 -0.009 0.000 2.144 25 D HA -0.009 4.573 4.640 -0.098 0.000 0.200 25 D C 2.090 178.380 176.300 -0.017 0.000 0.978 25 D CA 0.942 54.935 54.000 -0.013 0.000 0.833 25 D CB -0.249 40.540 40.800 -0.018 0.000 0.961 25 D HN 0.470 nan 8.370 nan 0.000 0.470 26 K N 0.667 121.055 120.400 -0.021 0.000 2.032 26 K HA -0.112 4.149 4.320 -0.098 0.000 0.209 26 K C 2.066 178.657 176.600 -0.015 0.000 1.048 26 K CA 1.080 57.352 56.287 -0.025 0.000 0.927 26 K CB 0.027 32.509 32.500 -0.030 0.000 0.712 26 K HN 0.068 nan 8.250 nan 0.000 0.441 27 K N 0.311 120.707 120.400 -0.007 0.000 2.057 27 K HA -0.090 4.171 4.320 -0.098 0.000 0.206 27 K C 2.239 178.841 176.600 0.004 0.000 1.050 27 K CA 1.186 57.472 56.287 -0.001 0.000 0.935 27 K CB -0.131 32.370 32.500 0.002 0.000 0.715 27 K HN 0.133 nan 8.250 nan 0.000 0.439 28 A N 0.981 123.803 122.820 0.005 0.000 1.902 28 A HA -0.145 4.116 4.320 -0.098 0.000 0.217 28 A C 2.194 179.791 177.584 0.021 0.000 1.181 28 A CA 1.990 54.034 52.037 0.012 0.000 0.623 28 A CB -0.851 18.155 19.000 0.011 0.000 0.818 28 A HN 0.250 nan 8.150 nan 0.000 0.443 29 T N -0.520 114.039 114.554 0.009 0.000 2.812 29 T HA -0.070 4.221 4.350 -0.098 0.000 0.264 29 T C 1.859 176.569 174.700 0.016 0.000 1.042 29 T CA 1.332 63.437 62.100 0.008 0.000 1.140 29 T CB -0.383 68.466 68.868 -0.031 0.000 0.870 29 T HN 0.132 nan 8.240 nan 0.000 0.445 30 V N 1.813 121.729 119.914 0.004 0.000 2.392 30 V HA -0.161 3.901 4.120 -0.098 0.000 0.249 30 V C 2.743 178.853 176.094 0.027 0.000 1.059 30 V CA 1.612 63.917 62.300 0.008 0.000 1.051 30 V CB -0.504 31.318 31.823 -0.001 0.000 0.658 30 V HN 0.461 nan 8.190 nan 0.000 0.455 31 E N -0.001 120.216 120.200 0.029 0.000 2.051 31 E HA -0.221 4.071 4.350 -0.098 0.000 0.192 31 E C 2.216 178.847 176.600 0.051 0.000 0.991 31 E CA 1.338 57.758 56.400 0.032 0.000 0.799 31 E CB -0.248 29.466 29.700 0.024 0.000 0.748 31 E HN 0.407 nan 8.360 nan 0.000 0.449 32 L N 1.053 122.324 121.223 0.080 0.000 1.990 32 L HA -0.196 4.086 4.340 -0.098 0.000 0.213 32 L C 2.586 179.578 176.870 0.203 0.000 1.072 32 L CA 1.490 56.412 54.840 0.136 0.000 0.755 32 L CB -0.859 41.339 42.059 0.231 0.000 0.889 32 L HN 0.174 nan 8.230 nan 0.000 0.432 33 L N -0.877 120.480 121.223 0.224 0.000 2.046 33 L HA -0.241 4.041 4.340 -0.098 0.000 0.208 33 L C 2.338 179.267 176.870 0.100 0.000 1.077 33 L CA 1.258 56.224 54.840 0.210 0.000 0.747 33 L CB -0.671 41.429 42.059 0.070 0.000 0.896 33 L HN 0.365 nan 8.230 nan 0.000 0.432 34 N N -0.008 118.728 118.700 0.060 0.000 2.188 34 N HA -0.133 4.548 4.740 -0.098 0.000 0.184 34 N C 1.910 177.440 175.510 0.034 0.000 1.018 34 N CA 0.984 54.056 53.050 0.037 0.000 0.858 34 N CB -0.146 38.357 38.487 0.027 0.000 0.989 34 N HN 0.252 nan 8.380 nan 0.000 0.426 35 R N 0.646 121.163 120.500 0.029 0.000 2.113 35 R HA -0.144 4.138 4.340 -0.098 0.000 0.244 35 R C 1.986 178.297 176.300 0.018 0.000 1.142 35 R CA 1.332 57.440 56.100 0.014 0.000 0.953 35 R CB -0.068 30.227 30.300 -0.008 0.000 0.860 35 R HN 0.298 nan 8.270 nan 0.000 0.438 36 Q N -0.066 119.734 119.800 -0.000 0.000 2.083 36 Q HA -0.069 4.213 4.340 -0.098 0.000 0.198 36 Q C 2.336 178.375 176.000 0.066 0.000 0.969 36 Q CA 1.063 56.865 55.803 -0.000 0.000 0.838 36 Q CB -0.375 28.261 28.738 -0.169 0.000 0.900 36 Q HN 0.202 nan 8.270 nan 0.000 0.436 37 V N 1.458 121.382 119.914 0.017 0.000 2.282 37 V HA -0.277 3.785 4.120 -0.098 0.000 0.249 37 V C 2.359 178.514 176.094 0.101 0.000 1.057 37 V CA 1.611 63.935 62.300 0.040 0.000 1.032 37 V CB -0.614 31.222 31.823 0.021 0.000 0.645 37 V HN 0.257 nan 8.190 nan 0.000 0.447 38 I N 0.431 121.048 120.570 0.077 0.000 2.127 38 I HA -0.354 3.757 4.170 -0.098 0.000 0.241 38 I C 2.815 178.981 176.117 0.082 0.000 1.075 38 I CA 2.323 63.663 61.300 0.068 0.000 1.334 38 I CB -0.480 37.547 38.000 0.044 0.000 1.040 38 I HN 0.513 nan 8.210 nan 0.000 0.405 39 Q N 0.075 119.936 119.800 0.102 0.000 2.172 39 Q HA -0.161 4.120 4.340 -0.098 0.000 0.200 39 Q C 2.117 178.151 176.000 0.057 0.000 0.964 39 Q CA 1.380 57.220 55.803 0.062 0.000 0.855 39 Q CB -0.494 28.259 28.738 0.024 0.000 0.918 39 Q HN 0.319 nan 8.270 nan 0.000 0.444 40 F N 1.511 121.427 119.950 -0.057 0.000 2.146 40 F HA -0.041 4.432 4.527 -0.089 0.000 0.298 40 F C 2.092 177.869 175.800 -0.039 0.000 1.096 40 F CA 0.758 58.726 58.000 -0.054 0.000 1.275 40 F CB -0.199 38.793 39.000 -0.012 0.000 1.008 40 F HN 0.015 nan 8.300 nan 0.000 0.480 41 I N -0.342 120.327 120.570 0.165 0.000 2.179 41 I HA -0.299 3.812 4.170 -0.098 0.000 0.242 41 I C 2.237 178.371 176.117 0.027 0.000 1.088 41 I CA 1.702 63.051 61.300 0.083 0.000 1.357 41 I CB -0.419 37.624 38.000 0.071 0.000 1.051 41 I HN 0.050 nan 8.210 nan 0.000 0.409 42 D N 0.913 121.322 120.400 0.015 0.000 2.097 42 D HA -0.204 4.378 4.640 -0.098 0.000 0.195 42 D C 2.028 178.290 176.300 -0.062 0.000 0.989 42 D CA 1.179 55.172 54.000 -0.011 0.000 0.827 42 D CB -0.060 40.739 40.800 -0.001 0.000 0.966 42 D HN 0.103 nan 8.370 nan 0.000 0.456 43 L N 0.378 121.526 121.223 -0.125 0.000 2.131 43 L HA -0.126 4.155 4.340 -0.098 0.000 0.210 43 L C 2.353 179.117 176.870 -0.176 0.000 1.092 43 L CA 1.971 56.675 54.840 -0.227 0.000 0.759 43 L CB -0.788 40.992 42.059 -0.464 0.000 0.903 43 L HN 0.161 nan 8.230 nan 0.000 0.435 44 S N -1.312 114.323 115.700 -0.108 0.000 2.383 44 S HA -0.163 4.249 4.470 -0.098 0.000 0.227 44 S C 2.009 176.543 174.600 -0.109 0.000 1.026 44 S CA 1.265 59.421 58.200 -0.074 0.000 0.981 44 S CB -0.799 62.395 63.200 -0.009 0.000 0.818 44 S HN 0.480 nan 8.310 nan 0.000 0.472 45 L N 0.525 121.698 121.223 -0.085 0.000 2.056 45 L HA 0.030 4.311 4.340 -0.098 0.000 0.207 45 L C 2.650 179.420 176.870 -0.168 0.000 1.078 45 L CA 1.237 56.023 54.840 -0.090 0.000 0.749 45 L CB -0.626 41.423 42.059 -0.018 0.000 0.901 45 L HN 0.297 nan 8.230 nan 0.000 0.433 46 I N -0.339 120.126 120.570 -0.176 0.000 2.208 46 I HA -0.287 3.824 4.170 -0.098 0.000 0.245 46 I C 2.521 178.405 176.117 -0.388 0.000 1.097 46 I CA 1.470 62.580 61.300 -0.317 0.000 1.363 46 I CB -0.392 37.467 38.000 -0.236 0.000 1.051 46 I HN 0.250 nan 8.210 nan 0.000 0.413 47 T N 0.457 114.873 114.554 -0.230 0.000 2.720 47 T HA -0.171 4.121 4.350 -0.098 0.000 0.268 47 T C 1.987 176.466 174.700 -0.368 0.000 1.037 47 T CA 1.140 63.133 62.100 -0.178 0.000 1.144 47 T CB -0.075 68.768 68.868 -0.041 0.000 0.864 47 T HN 0.185 nan 8.240 nan 0.000 0.444 48 K N 0.766 120.854 120.400 -0.520 0.000 2.103 48 K HA -0.016 4.245 4.320 -0.098 0.000 0.204 48 K C 2.451 178.418 176.600 -1.056 0.000 1.052 48 K CA 0.921 56.643 56.287 -0.941 0.000 0.945 48 K CB -0.352 31.479 32.500 -1.114 0.000 0.722 48 K HN 0.270 nan 8.250 nan 0.000 0.443 49 Q N 1.080 120.520 119.800 -0.601 0.000 2.077 49 Q HA -0.138 4.143 4.340 -0.098 0.000 0.206 49 Q C 1.825 177.746 176.000 -0.131 0.000 0.989 49 Q CA 2.292 57.979 55.803 -0.194 0.000 0.853 49 Q CB -0.374 28.281 28.738 -0.138 0.000 0.907 49 Q HN 0.267 nan 8.270 nan 0.000 0.418 50 A N -0.685 121.956 122.820 -0.298 0.000 1.898 50 A HA -0.208 4.054 4.320 -0.098 0.000 0.216 50 A C 2.012 179.410 177.584 -0.310 0.000 1.181 50 A CA 1.803 53.667 52.037 -0.288 0.000 0.620 50 A CB -1.147 17.768 19.000 -0.140 0.000 0.819 50 A HN 0.781 nan 8.150 nan 0.000 0.442 51 H N -2.172 116.677 119.070 -0.369 0.000 2.352 51 H HA -0.196 4.302 4.556 -0.097 0.000 0.299 51 H C 1.784 177.132 175.328 0.034 0.000 1.097 51 H CA 2.074 57.948 56.048 -0.290 0.000 1.311 51 H CB -0.219 29.226 29.762 -0.529 0.000 1.377 51 H HN 0.594 nan 8.280 nan 0.000 0.504 52 W N 0.735 122.066 121.300 0.052 0.000 2.388 52 W HA 0.006 4.608 4.660 -0.098 0.000 0.294 52 W C 0.955 177.516 176.519 0.069 0.000 1.212 52 W CA 0.550 57.934 57.345 0.064 0.000 1.271 52 W CB -0.443 29.087 29.460 0.117 0.000 1.126 52 W HN 0.373 nan 8.180 nan 0.000 0.535 53 N N 0.076 118.928 118.700 0.253 0.000 2.273 53 N HA 0.082 4.763 4.740 -0.098 0.000 0.231 53 N C 0.213 175.850 175.510 0.211 0.000 1.134 53 N CA 0.142 53.345 53.050 0.255 0.000 0.856 53 N CB 0.138 38.807 38.487 0.302 0.000 1.068 53 N HN 0.190 nan 8.380 nan 0.000 0.510 54 M N 0.221 119.876 119.600 0.091 0.000 2.478 54 M HA 0.570 4.992 4.480 -0.098 0.000 0.327 54 M C -0.223 176.217 176.300 0.235 0.000 1.187 54 M CA -0.648 54.750 55.300 0.164 0.000 1.022 54 M CB 2.139 34.765 32.600 0.043 0.000 1.629 54 M HN -0.110 nan 8.290 nan 0.000 0.461 55 R N 0.927 121.547 120.500 0.200 0.000 2.690 55 R HA 0.913 5.194 4.340 -0.098 0.000 0.269 55 R C -0.628 175.717 176.300 0.076 0.000 1.037 55 R CA -0.363 55.738 56.100 0.002 0.000 0.877 55 R CB 1.165 31.370 30.300 -0.158 0.000 1.255 55 R HN 1.284 nan 8.270 nan 0.000 0.467 56 G N 0.334 109.150 108.800 0.026 0.000 2.306 56 G HA2 0.308 4.210 3.960 -0.098 0.000 0.262 56 G HA3 0.308 4.210 3.960 -0.098 0.000 0.262 56 G C -0.997 173.951 174.900 0.080 0.000 1.263 56 G CA -0.413 44.715 45.100 0.046 0.000 1.088 56 G HN 1.012 nan 8.290 nan 0.000 0.489 57 A N -0.195 122.661 122.820 0.060 0.000 2.546 57 A HA 0.508 4.769 4.320 -0.098 0.000 0.243 57 A C 1.267 178.889 177.584 0.064 0.000 1.063 57 A CA 1.747 53.814 52.037 0.051 0.000 0.757 57 A CB -0.209 18.809 19.000 0.030 0.000 0.991 57 A HN 2.546 nan 8.150 nan 0.000 0.503 58 N N 0.191 118.923 118.700 0.054 0.000 2.776 58 N HA -0.237 4.444 4.740 -0.098 0.000 0.250 58 N C 0.042 175.575 175.510 0.039 0.000 1.112 58 N CA 1.450 54.513 53.050 0.022 0.000 0.733 58 N CB -1.996 36.481 38.487 -0.016 0.000 1.097 58 N HN 0.804 nan 8.380 nan 0.000 0.558 59 F N 0.670 120.595 119.950 -0.042 0.000 2.046 59 F HA -0.079 4.390 4.527 -0.097 0.000 0.297 59 F C 2.059 177.829 175.800 -0.049 0.000 1.123 59 F CA 2.010 59.980 58.000 -0.051 0.000 1.199 59 F CB -0.605 38.351 39.000 -0.074 0.000 0.972 59 F HN 0.209 nan 8.300 nan 0.000 0.474 60 I N 0.968 121.393 120.570 -0.243 0.000 2.226 60 I HA -0.121 3.990 4.170 -0.098 0.000 0.245 60 I C 2.377 178.310 176.117 -0.306 0.000 1.100 60 I CA 1.774 62.828 61.300 -0.409 0.000 1.374 60 I CB -1.137 36.819 38.000 -0.073 0.000 1.057 60 I HN 0.227 nan 8.210 nan 0.000 0.413 61 A N -0.599 122.100 122.820 -0.202 0.000 1.930 61 A HA -0.097 4.164 4.320 -0.098 0.000 0.217 61 A C 2.349 179.783 177.584 -0.250 0.000 1.175 61 A CA 1.870 53.789 52.037 -0.196 0.000 0.627 61 A CB -1.070 17.831 19.000 -0.165 0.000 0.815 61 A HN 0.318 nan 8.150 nan 0.000 0.443 62 V N -0.716 119.047 119.914 -0.252 0.000 2.379 62 V HA -0.223 3.839 4.120 -0.098 0.000 0.245 62 V C 2.409 178.328 176.094 -0.293 0.000 1.044 62 V CA 2.292 64.435 62.300 -0.261 0.000 1.036 62 V CB -0.955 30.763 31.823 -0.175 0.000 0.664 62 V HN 0.840 nan 8.190 nan 0.000 0.453 63 H N 0.945 119.721 119.070 -0.489 0.000 2.289 63 H HA -0.213 4.285 4.556 -0.097 0.000 0.296 63 H C 2.274 177.459 175.328 -0.238 0.000 1.091 63 H CA 2.521 58.271 56.048 -0.496 0.000 1.274 63 H CB 0.005 29.144 29.762 -1.039 0.000 1.364 63 H HN 0.527 nan 8.280 nan 0.000 0.490 64 E N -0.240 119.815 120.200 -0.241 0.000 2.072 64 E HA -0.181 4.110 4.350 -0.098 0.000 0.191 64 E C 2.411 178.814 176.600 -0.328 0.000 0.985 64 E CA 0.979 57.238 56.400 -0.234 0.000 0.801 64 E CB -0.146 29.464 29.700 -0.149 0.000 0.750 64 E HN 0.548 nan 8.360 nan 0.000 0.452 65 M N 0.937 120.297 119.600 -0.400 0.000 2.082 65 M HA -0.219 4.202 4.480 -0.098 0.000 0.258 65 M C 2.033 177.761 176.300 -0.954 0.000 1.069 65 M CA 1.582 56.518 55.300 -0.606 0.000 1.102 65 M CB -0.068 32.166 32.600 -0.611 0.000 1.336 65 M HN 0.110 nan 8.290 nan 0.000 0.404 66 L N -0.147 120.607 121.223 -0.782 0.000 2.191 66 L HA -0.231 4.051 4.340 -0.098 0.000 0.212 66 L C 1.886 178.417 176.870 -0.564 0.000 1.103 66 L CA 0.955 55.363 54.840 -0.720 0.000 0.769 66 L CB -0.916 40.892 42.059 -0.418 0.000 0.908 66 L HN 0.310 nan 8.230 nan 0.000 0.438 67 D N 0.173 120.246 120.400 -0.545 0.000 2.144 67 D HA -0.115 4.466 4.640 -0.098 0.000 0.200 67 D C 2.159 178.279 176.300 -0.300 0.000 0.978 67 D CA 1.378 55.085 54.000 -0.489 0.000 0.833 67 D CB -0.155 40.393 40.800 -0.420 0.000 0.961 67 D HN 0.275 nan 8.370 nan 0.000 0.470 68 G N -0.253 108.374 108.800 -0.288 0.000 2.422 68 G HA2 -0.229 3.673 3.960 -0.098 0.000 0.218 68 G HA3 -0.229 3.673 3.960 -0.098 0.000 0.218 68 G C 1.331 176.208 174.900 -0.039 0.000 1.146 68 G CA 0.227 45.244 45.100 -0.138 0.000 0.769 68 G HN 0.159 nan 8.290 nan 0.000 0.547 69 F N 1.250 120.965 119.950 -0.393 0.000 2.146 69 F HA 0.041 4.510 4.527 -0.097 0.000 0.298 69 F C 2.613 178.316 175.800 -0.162 0.000 1.096 69 F CA 0.914 58.597 58.000 -0.528 0.000 1.275 69 F CB -1.009 37.659 39.000 -0.554 0.000 1.008 69 F HN 0.115 nan 8.300 nan 0.000 0.480 70 R N 0.776 121.291 120.500 0.024 0.000 2.096 70 R HA -0.164 4.118 4.340 -0.098 0.000 0.240 70 R C 1.980 178.295 176.300 0.024 0.000 1.139 70 R CA 2.488 58.575 56.100 -0.022 0.000 0.952 70 R CB -1.366 28.832 30.300 -0.169 0.000 0.854 70 R HN 0.213 nan 8.270 nan 0.000 0.436 71 T N 0.414 114.973 114.554 0.008 0.000 2.746 71 T HA -0.097 4.194 4.350 -0.098 0.000 0.267 71 T C 1.815 176.566 174.700 0.085 0.000 1.039 71 T CA 1.642 63.760 62.100 0.030 0.000 1.142 71 T CB -0.596 68.278 68.868 0.009 0.000 0.866 71 T HN 0.461 nan 8.240 nan 0.000 0.444 72 A N 1.225 124.145 122.820 0.166 0.000 1.902 72 A HA 0.027 4.288 4.320 -0.098 0.000 0.217 72 A C 2.323 180.103 177.584 0.327 0.000 1.181 72 A CA 1.146 53.338 52.037 0.259 0.000 0.623 72 A CB -0.843 18.486 19.000 0.547 0.000 0.818 72 A HN 0.470 nan 8.150 nan 0.000 0.443 73 L N -0.049 121.391 121.223 0.362 0.000 2.046 73 L HA -0.187 4.094 4.340 -0.098 0.000 0.208 73 L C 3.037 180.098 176.870 0.318 0.000 1.077 73 L CA 1.936 57.017 54.840 0.402 0.000 0.747 73 L CB -1.062 41.131 42.059 0.222 0.000 0.896 73 L HN 0.663 nan 8.230 nan 0.000 0.432 74 T N -4.178 110.478 114.554 0.170 0.000 2.867 74 T HA -0.157 4.135 4.350 -0.098 0.000 0.268 74 T C 1.484 176.224 174.700 0.067 0.000 1.057 74 T CA 1.137 63.303 62.100 0.109 0.000 1.136 74 T CB -0.331 68.573 68.868 0.061 0.000 0.874 74 T HN 0.206 nan 8.240 nan 0.000 0.466 75 D N 1.045 121.459 120.400 0.024 0.000 2.092 75 D HA -0.123 4.458 4.640 -0.098 0.000 0.193 75 D C 2.215 178.458 176.300 -0.095 0.000 0.994 75 D CA 1.347 55.303 54.000 -0.073 0.000 0.828 75 D CB -0.474 40.222 40.800 -0.172 0.000 0.963 75 D HN 0.509 nan 8.370 nan 0.000 0.450 76 H N 0.378 119.488 119.070 0.067 0.000 2.321 76 H HA -0.073 4.423 4.556 -0.100 0.000 0.300 76 H C 2.411 177.665 175.328 -0.123 0.000 1.087 76 H CA 1.094 57.133 56.048 -0.016 0.000 1.319 76 H CB -0.410 29.372 29.762 0.033 0.000 1.379 76 H HN 0.195 nan 8.280 nan 0.000 0.501 77 L N 0.436 121.688 121.223 0.049 0.000 2.131 77 L HA -0.054 4.227 4.340 -0.098 0.000 0.210 77 L C 1.603 178.462 176.870 -0.019 0.000 1.092 77 L CA 1.754 56.569 54.840 -0.041 0.000 0.759 77 L CB -0.487 41.621 42.059 0.082 0.000 0.903 77 L HN -0.145 nan 8.230 nan 0.000 0.435 78 D N 0.300 120.702 120.400 0.002 0.000 2.117 78 D HA -0.152 4.430 4.640 -0.098 0.000 0.197 78 D C 2.153 178.437 176.300 -0.027 0.000 0.987 78 D CA 1.979 55.974 54.000 -0.009 0.000 0.829 78 D CB -0.375 40.421 40.800 -0.008 0.000 0.961 78 D HN 0.452 nan 8.370 nan 0.000 0.460 79 T N 0.687 115.221 114.554 -0.034 0.000 2.788 79 T HA -0.094 4.197 4.350 -0.098 0.000 0.268 79 T C 2.131 176.792 174.700 -0.064 0.000 1.044 79 T CA 0.877 62.950 62.100 -0.045 0.000 1.139 79 T CB -0.104 68.745 68.868 -0.032 0.000 0.867 79 T HN 0.137 nan 8.240 nan 0.000 0.454 80 M N 0.897 120.454 119.600 -0.071 0.000 2.086 80 M HA -0.044 4.378 4.480 -0.098 0.000 0.261 80 M C 2.843 179.110 176.300 -0.055 0.000 1.067 80 M CA 1.651 56.904 55.300 -0.079 0.000 1.116 80 M CB -0.468 32.083 32.600 -0.082 0.000 1.348 80 M HN 0.302 nan 8.290 nan 0.000 0.407 81 A N 0.241 123.038 122.820 -0.038 0.000 1.883 81 A HA -0.204 4.058 4.320 -0.098 0.000 0.217 81 A C 1.926 179.493 177.584 -0.029 0.000 1.186 81 A CA 1.929 53.952 52.037 -0.023 0.000 0.624 81 A CB -0.787 18.207 19.000 -0.010 0.000 0.822 81 A HN 0.537 nan 8.150 nan 0.000 0.444 82 E N -1.110 119.069 120.200 -0.035 0.000 2.077 82 E HA -0.229 4.062 4.350 -0.098 0.000 0.193 82 E C 2.307 178.877 176.600 -0.050 0.000 0.989 82 E CA 1.293 57.670 56.400 -0.038 0.000 0.800 82 E CB -0.112 29.565 29.700 -0.038 0.000 0.746 82 E HN 0.470 nan 8.360 nan 0.000 0.452 83 R N 1.084 121.544 120.500 -0.067 0.000 2.073 83 R HA -0.100 4.181 4.340 -0.098 0.000 0.234 83 R C 2.019 178.276 176.300 -0.071 0.000 1.134 83 R CA 1.689 57.737 56.100 -0.086 0.000 0.952 83 R CB -0.725 29.497 30.300 -0.130 0.000 0.850 83 R HN 0.148 nan 8.270 nan 0.000 0.433 84 A N -0.256 122.530 122.820 -0.057 0.000 1.908 84 A HA -0.132 4.129 4.320 -0.098 0.000 0.218 84 A C 2.335 179.898 177.584 -0.035 0.000 1.181 84 A CA 1.950 53.963 52.037 -0.039 0.000 0.627 84 A CB -0.810 18.178 19.000 -0.020 0.000 0.818 84 A HN 0.195 nan 8.150 nan 0.000 0.445 85 V N -0.217 119.677 119.914 -0.033 0.000 2.295 85 V HA -0.331 3.730 4.120 -0.098 0.000 0.246 85 V C 2.590 178.660 176.094 -0.040 0.000 1.049 85 V CA 2.258 64.540 62.300 -0.029 0.000 1.024 85 V CB -1.061 30.748 31.823 -0.023 0.000 0.648 85 V HN 0.655 nan 8.190 nan 0.000 0.447 86 Q N -0.232 119.539 119.800 -0.049 0.000 2.197 86 Q HA -0.167 4.115 4.340 -0.098 0.000 0.207 86 Q C 1.943 177.901 176.000 -0.070 0.000 0.984 86 Q CA 1.475 57.243 55.803 -0.059 0.000 0.869 86 Q CB -0.260 28.440 28.738 -0.063 0.000 0.906 86 Q HN 0.558 nan 8.270 nan 0.000 0.426 87 L N -1.136 120.048 121.223 -0.064 0.000 2.612 87 L HA 0.166 4.447 4.340 -0.098 0.000 0.230 87 L C 1.046 177.880 176.870 -0.060 0.000 1.140 87 L CA 0.365 55.165 54.840 -0.066 0.000 0.896 87 L CB 0.066 42.090 42.059 -0.058 0.000 1.065 87 L HN 0.437 nan 8.230 nan 0.000 0.447 88 G N -0.450 108.318 108.800 -0.053 0.000 2.176 88 G HA2 -0.202 3.699 3.960 -0.098 0.000 0.232 88 G HA3 -0.202 3.699 3.960 -0.098 0.000 0.232 88 G C 0.499 175.387 174.900 -0.020 0.000 0.986 88 G CA -0.250 44.826 45.100 -0.040 0.000 0.643 88 G HN 0.499 nan 8.290 nan 0.000 0.522 89 G N -1.153 107.635 108.800 -0.020 0.000 2.557 89 G HA2 0.632 4.533 3.960 -0.098 0.000 0.292 89 G HA3 0.632 4.533 3.960 -0.098 0.000 0.292 89 G C -0.225 174.672 174.900 -0.006 0.000 1.237 89 G CA 0.001 45.095 45.100 -0.010 0.000 0.978 89 G HN 0.917 nan 8.290 nan 0.000 0.498 90 V N 0.700 120.614 119.914 -0.000 0.000 2.370 90 V HA 0.568 4.629 4.120 -0.098 0.000 0.283 90 V C 0.700 176.797 176.094 0.004 0.000 1.023 90 V CA -0.767 61.535 62.300 0.003 0.000 0.857 90 V CB 0.921 32.748 31.823 0.007 0.000 0.985 90 V HN 0.998 nan 8.190 nan 0.000 0.443 91 A N 6.560 129.381 122.820 0.002 0.000 2.409 91 A HA 0.707 4.968 4.320 -0.098 0.000 0.262 91 A C -0.455 177.135 177.584 0.011 0.000 1.113 91 A CA -0.189 51.851 52.037 0.005 0.000 0.790 91 A CB 0.081 19.082 19.000 0.001 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 2.953 124.185 121.223 0.015 0.000 2.316 92 L HA 0.599 4.881 4.340 -0.098 0.000 0.280 92 L C 0.865 177.749 176.870 0.023 0.000 1.006 92 L CA -0.150 54.701 54.840 0.018 0.000 0.836 92 L CB 1.925 43.995 42.059 0.019 0.000 1.221 92 L HN 0.886 nan 8.230 nan 0.000 0.418 93 G N 0.737 109.551 108.800 0.024 0.000 4.658 93 G HA2 0.136 4.037 3.960 -0.098 0.000 0.279 93 G HA3 0.136 4.037 3.960 -0.098 0.000 0.279 93 G C 0.172 175.090 174.900 0.030 0.000 0.997 93 G CA -0.028 45.090 45.100 0.030 0.000 0.765 93 G HN 0.498 nan 8.290 nan 0.000 0.442 94 T N -3.139 111.431 114.554 0.027 0.000 2.918 94 T HA 0.399 4.690 4.350 -0.098 0.000 0.283 94 T C 1.536 176.253 174.700 0.030 0.000 1.001 94 T CA 0.252 62.368 62.100 0.027 0.000 1.041 94 T CB 1.720 70.602 68.868 0.024 0.000 1.028 94 T HN -0.151 nan 8.240 nan 0.000 0.511 95 T N 1.442 116.014 114.554 0.031 0.000 2.737 95 T HA -0.166 4.125 4.350 -0.098 0.000 0.269 95 T C 2.003 176.722 174.700 0.030 0.000 1.040 95 T CA 1.872 63.992 62.100 0.033 0.000 1.142 95 T CB -0.369 68.520 68.868 0.035 0.000 0.861 95 T HN 0.660 nan 8.240 nan 0.000 0.456 96 Q N 0.253 120.069 119.800 0.027 0.000 2.119 96 Q HA 0.018 4.300 4.340 -0.098 0.000 0.201 96 Q C 2.501 178.515 176.000 0.024 0.000 0.972 96 Q CA 0.820 56.637 55.803 0.024 0.000 0.847 96 Q CB -0.567 28.183 28.738 0.021 0.000 0.903 96 Q HN 0.347 nan 8.270 nan 0.000 0.433 97 V N 0.480 120.408 119.914 0.024 0.000 2.307 97 V HA -0.223 3.838 4.120 -0.098 0.000 0.245 97 V C 1.948 178.057 176.094 0.025 0.000 1.045 97 V CA 1.267 63.581 62.300 0.023 0.000 1.024 97 V CB -0.502 31.334 31.823 0.023 0.000 0.651 97 V HN 0.337 nan 8.190 nan 0.000 0.449 98 I N 0.953 121.540 120.570 0.029 0.000 2.179 98 I HA -0.232 3.879 4.170 -0.098 0.000 0.242 98 I C 2.357 178.492 176.117 0.029 0.000 1.088 98 I CA 2.087 63.406 61.300 0.031 0.000 1.357 98 I CB -1.834 36.186 38.000 0.034 0.000 1.051 98 I HN 0.436 nan 8.210 nan 0.000 0.409 99 N N 0.613 119.331 118.700 0.030 0.000 2.120 99 N HA -0.200 4.482 4.740 -0.098 0.000 0.188 99 N C 2.059 177.585 175.510 0.026 0.000 1.024 99 N CA 1.768 54.836 53.050 0.030 0.000 0.852 99 N CB -0.073 38.432 38.487 0.031 0.000 1.003 99 N HN 0.230 nan 8.380 nan 0.000 0.424 100 S N -0.844 114.870 115.700 0.023 0.000 2.383 100 S HA 0.013 4.424 4.470 -0.098 0.000 0.227 100 S C 1.390 176.002 174.600 0.018 0.000 1.026 100 S CA 0.904 59.116 58.200 0.020 0.000 0.981 100 S CB -0.077 63.134 63.200 0.018 0.000 0.818 100 S HN 0.262 nan 8.310 nan 0.000 0.472 101 K N 0.677 121.089 120.400 0.020 0.000 2.373 101 K HA 0.171 4.432 4.320 -0.098 0.000 0.200 101 K C 0.581 177.191 176.600 0.017 0.000 1.054 101 K CA 0.040 56.338 56.287 0.017 0.000 1.065 101 K CB 0.060 32.571 32.500 0.018 0.000 0.886 101 K HN 0.315 nan 8.250 nan 0.000 0.546 102 T N 3.916 118.481 114.554 0.020 0.000 2.934 102 T HA 0.063 4.354 4.350 -0.098 0.000 0.306 102 T C -1.653 173.055 174.700 0.013 0.000 1.042 102 T CA -0.900 61.211 62.100 0.018 0.000 1.145 102 T CB 0.786 69.667 68.868 0.021 0.000 0.982 102 T HN 0.019 nan 8.240 nan 0.000 0.544 103 P HA 0.235 nan 4.420 nan 0.000 0.261 103 P C -0.133 177.170 177.300 0.005 0.000 1.268 103 P CA 0.027 63.129 63.100 0.003 0.000 0.833 103 P CB 0.202 31.899 31.700 -0.005 0.000 1.231 104 L N 0.680 121.908 121.223 0.009 0.000 2.292 104 L HA 0.324 4.605 4.340 -0.098 0.000 0.284 104 L C 0.958 177.850 176.870 0.037 0.000 1.065 104 L CA -0.895 53.956 54.840 0.019 0.000 0.806 104 L CB 0.977 43.044 42.059 0.014 0.000 1.175 104 L HN -0.111 nan 8.230 nan 0.000 0.431 105 K N 2.189 122.613 120.400 0.041 0.000 2.485 105 K HA 0.004 4.265 4.320 -0.098 0.000 0.277 105 K C 0.310 176.950 176.600 0.066 0.000 0.990 105 K CA -0.108 56.203 56.287 0.040 0.000 0.994 105 K CB 0.730 33.244 32.500 0.024 0.000 0.906 105 K HN 0.578 nan 8.250 nan 0.000 0.488 106 S N 3.182 118.915 115.700 0.055 0.000 2.563 106 S HA -0.117 4.294 4.470 -0.098 0.000 0.294 106 S C -0.747 173.910 174.600 0.096 0.000 1.279 106 S CA -0.223 58.024 58.200 0.079 0.000 1.069 106 S CB -0.009 63.224 63.200 0.054 0.000 0.828 106 S HN 0.456 nan 8.310 nan 0.000 0.497 107 Y N 7.054 127.373 120.300 0.032 0.000 2.335 107 Y HA 0.387 4.879 4.550 -0.097 0.000 0.331 107 Y C -1.733 174.186 175.900 0.033 0.000 1.094 107 Y CA -1.944 56.179 58.100 0.039 0.000 1.253 107 Y CB 0.656 39.151 38.460 0.060 0.000 1.203 107 Y HN 0.527 nan 8.280 nan 0.000 0.508 108 P HA 0.074 nan 4.420 nan 0.000 0.271 108 P C -0.144 177.127 177.300 -0.049 0.000 1.216 108 P CA 0.159 63.138 63.100 -0.202 0.000 0.771 108 P CB 1.199 32.706 31.700 -0.321 0.000 0.864 109 L N 1.613 122.846 121.223 0.017 0.000 2.592 109 L HA 0.068 4.350 4.340 -0.098 0.000 0.227 109 L C 0.939 177.808 176.870 -0.002 0.000 1.127 109 L CA 0.495 55.378 54.840 0.073 0.000 0.884 109 L CB -0.389 41.724 42.059 0.090 0.000 1.065 109 L HN 0.365 nan 8.230 nan 0.000 0.457 110 D N 0.316 120.670 120.400 -0.077 0.000 2.501 110 D HA 0.130 4.711 4.640 -0.098 0.000 0.224 110 D C 0.405 176.570 176.300 -0.226 0.000 1.202 110 D CA -0.250 53.691 54.000 -0.097 0.000 0.829 110 D CB -0.177 40.610 40.800 -0.022 0.000 1.023 110 D HN 0.339 nan 8.370 nan 0.000 0.499 111 I N -2.974 117.381 120.570 -0.358 0.000 2.577 111 I HA 0.591 4.703 4.170 -0.098 0.000 0.305 111 I C -0.018 175.769 176.117 -0.549 0.000 0.986 111 I CA -0.818 60.240 61.300 -0.403 0.000 1.189 111 I CB 1.712 39.444 38.000 -0.447 0.000 1.355 111 I HN -0.268 nan 8.210 nan 0.000 0.476 112 H N 1.228 120.323 119.070 0.040 0.000 2.998 112 H HA 0.281 4.779 4.556 -0.097 0.000 0.223 112 H C -0.052 175.422 175.328 0.244 0.000 0.906 112 H CA -0.384 55.798 56.048 0.223 0.000 1.014 112 H CB 0.282 30.117 29.762 0.123 0.000 1.389 112 H HN 0.596 nan 8.280 nan 0.000 0.467 113 N N 1.542 120.374 118.700 0.220 0.000 2.412 113 N HA -0.055 4.626 4.740 -0.098 0.000 0.258 113 N C 0.918 176.571 175.510 0.238 0.000 1.236 113 N CA -0.177 52.977 53.050 0.175 0.000 0.882 113 N CB 1.812 40.351 38.487 0.087 0.000 1.066 113 N HN -0.027 nan 8.380 nan 0.000 0.465 114 V N 2.322 122.366 119.914 0.218 0.000 2.317 114 V HA -0.297 3.765 4.120 -0.098 0.000 0.251 114 V C 2.240 178.430 176.094 0.160 0.000 1.065 114 V CA 1.655 64.081 62.300 0.209 0.000 1.049 114 V CB -0.388 31.524 31.823 0.149 0.000 0.651 114 V HN 0.709 nan 8.190 nan 0.000 0.450 115 Q N -0.663 119.199 119.800 0.103 0.000 2.119 115 Q HA -0.187 4.094 4.340 -0.098 0.000 0.201 115 Q C 2.042 178.077 176.000 0.057 0.000 0.972 115 Q CA 1.507 57.350 55.803 0.067 0.000 0.847 115 Q CB -0.503 28.260 28.738 0.042 0.000 0.903 115 Q HN 0.657 nan 8.270 nan 0.000 0.433 116 D N -0.339 120.082 120.400 0.036 0.000 2.117 116 D HA -0.111 4.470 4.640 -0.098 0.000 0.198 116 D C 1.856 178.127 176.300 -0.049 0.000 0.982 116 D CA 1.018 54.993 54.000 -0.041 0.000 0.828 116 D CB -0.245 40.487 40.800 -0.114 0.000 0.967 116 D HN 0.425 nan 8.370 nan 0.000 0.464 117 H N 0.179 119.295 119.070 0.077 0.000 2.353 117 H HA 0.025 4.522 4.556 -0.098 0.000 0.300 117 H C 2.257 177.664 175.328 0.132 0.000 1.090 117 H CA 0.779 56.916 56.048 0.149 0.000 1.327 117 H CB -0.066 29.796 29.762 0.166 0.000 1.383 117 H HN 0.035 nan 8.280 nan 0.000 0.508 118 L N 0.352 121.692 121.223 0.195 0.000 2.046 118 L HA -0.214 4.067 4.340 -0.098 0.000 0.208 118 L C 2.153 179.081 176.870 0.097 0.000 1.077 118 L CA 1.434 56.343 54.840 0.114 0.000 0.747 118 L CB -0.261 41.837 42.059 0.065 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 K N -0.482 119.964 120.400 0.076 0.000 2.057 119 K HA -0.142 4.120 4.320 -0.098 0.000 0.206 119 K C 2.072 178.714 176.600 0.070 0.000 1.050 119 K CA 1.010 57.331 56.287 0.056 0.000 0.935 119 K CB -0.030 32.484 32.500 0.024 0.000 0.715 119 K HN 0.206 nan 8.250 nan 0.000 0.439 120 E N 0.919 121.162 120.200 0.072 0.000 2.106 120 E HA -0.119 4.172 4.350 -0.098 0.000 0.192 120 E C 2.108 178.864 176.600 0.260 0.000 0.984 120 E CA 0.879 57.329 56.400 0.083 0.000 0.806 120 E CB -0.090 29.547 29.700 -0.106 0.000 0.750 120 E HN 0.304 nan 8.360 nan 0.000 0.458 121 L N 0.552 121.962 121.223 0.313 0.000 2.056 121 L HA -0.120 4.162 4.340 -0.098 0.000 0.207 121 L C 2.576 179.603 176.870 0.260 0.000 1.078 121 L CA 1.094 56.125 54.840 0.318 0.000 0.749 121 L CB -0.536 41.639 42.059 0.193 0.000 0.901 121 L HN 0.046 nan 8.230 nan 0.000 0.433 122 A N 0.006 122.917 122.820 0.152 0.000 1.908 122 A HA -0.253 4.009 4.320 -0.098 0.000 0.218 122 A C 1.935 179.610 177.584 0.152 0.000 1.181 122 A CA 2.102 54.216 52.037 0.129 0.000 0.627 122 A CB -0.580 18.472 19.000 0.087 0.000 0.818 122 A HN 0.361 nan 8.150 nan 0.000 0.445 123 D N -0.530 119.947 120.400 0.128 0.000 2.104 123 D HA -0.139 4.443 4.640 -0.098 0.000 0.194 123 D C 2.216 178.583 176.300 0.111 0.000 0.994 123 D CA 1.423 55.483 54.000 0.099 0.000 0.830 123 D CB -0.316 40.527 40.800 0.071 0.000 0.959 123 D HN 0.470 nan 8.370 nan 0.000 0.452 124 R N -0.791 119.804 120.500 0.158 0.000 2.073 124 R HA -0.067 4.215 4.340 -0.098 0.000 0.229 124 R C 2.362 178.702 176.300 0.066 0.000 1.120 124 R CA 0.618 56.787 56.100 0.114 0.000 0.967 124 R CB -0.322 30.067 30.300 0.148 0.000 0.862 124 R HN 0.233 nan 8.270 nan 0.000 0.436 125 Y N 0.615 120.917 120.300 0.003 0.000 2.224 125 Y HA -0.182 4.310 4.550 -0.096 0.000 0.289 125 Y C 2.425 178.296 175.900 -0.047 0.000 1.146 125 Y CA 1.327 59.405 58.100 -0.037 0.000 1.182 125 Y CB -0.380 38.081 38.460 0.002 0.000 0.983 125 Y HN 0.123 nan 8.280 nan 0.000 0.524 126 A N -0.829 122.069 122.820 0.130 0.000 1.930 126 A HA -0.130 4.131 4.320 -0.098 0.000 0.217 126 A C 2.412 180.000 177.584 0.006 0.000 1.175 126 A CA 1.739 53.812 52.037 0.060 0.000 0.627 126 A CB -1.146 17.893 19.000 0.064 0.000 0.815 126 A HN 0.235 nan 8.150 nan 0.000 0.443 127 V N -0.352 119.560 119.914 -0.002 0.000 2.295 127 V HA -0.240 3.821 4.120 -0.098 0.000 0.246 127 V C 2.586 178.639 176.094 -0.069 0.000 1.049 127 V CA 2.106 64.388 62.300 -0.029 0.000 1.024 127 V CB -0.721 31.089 31.823 -0.023 0.000 0.648 127 V HN 0.385 nan 8.190 nan 0.000 0.447 128 V N 0.126 119.965 119.914 -0.124 0.000 2.307 128 V HA -0.212 3.849 4.120 -0.098 0.000 0.245 128 V C 2.703 178.703 176.094 -0.158 0.000 1.045 128 V CA 1.918 64.100 62.300 -0.196 0.000 1.024 128 V CB -1.171 30.404 31.823 -0.412 0.000 0.651 128 V HN 0.547 nan 8.190 nan 0.000 0.449 129 A N 0.634 123.370 122.820 -0.139 0.000 1.883 129 A HA -0.257 4.005 4.320 -0.098 0.000 0.217 129 A C 2.048 179.590 177.584 -0.070 0.000 1.186 129 A CA 2.254 54.232 52.037 -0.098 0.000 0.624 129 A CB -0.722 18.247 19.000 -0.051 0.000 0.822 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N -0.259 118.409 118.700 -0.053 0.000 2.244 130 N HA -0.118 4.563 4.740 -0.098 0.000 0.183 130 N C 1.411 176.887 175.510 -0.057 0.000 1.016 130 N CA 1.611 54.635 53.050 -0.045 0.000 0.866 130 N CB -0.398 38.072 38.487 -0.028 0.000 0.980 130 N HN 0.706 nan 8.380 nan 0.000 0.430 131 D N 0.092 120.451 120.400 -0.067 0.000 2.120 131 D HA -0.040 4.542 4.640 -0.098 0.000 0.202 131 D C 1.847 178.075 176.300 -0.120 0.000 0.972 131 D CA 0.311 54.263 54.000 -0.080 0.000 0.837 131 D CB 0.038 40.795 40.800 -0.073 0.000 0.989 131 D HN -0.084 nan 8.370 nan 0.000 0.469 132 V N 0.407 120.250 119.914 -0.117 0.000 2.490 132 V HA -0.140 3.921 4.120 -0.098 0.000 0.250 132 V C 2.387 178.389 176.094 -0.155 0.000 1.061 132 V CA 1.723 63.913 62.300 -0.184 0.000 1.064 132 V CB -0.471 31.324 31.823 -0.047 0.000 0.670 132 V HN 0.187 nan 8.190 nan 0.000 0.461 133 R N -0.223 120.221 120.500 -0.094 0.000 2.096 133 R HA -0.162 4.119 4.340 -0.098 0.000 0.235 133 R C 2.329 178.593 176.300 -0.059 0.000 1.127 133 R CA 1.799 57.860 56.100 -0.065 0.000 0.968 133 R CB -0.134 30.132 30.300 -0.056 0.000 0.861 133 R HN 0.504 nan 8.270 nan 0.000 0.440 134 K N -0.407 119.950 120.400 -0.071 0.000 2.155 134 K HA -0.006 4.256 4.320 -0.098 0.000 0.203 134 K C 1.971 178.532 176.600 -0.066 0.000 1.052 134 K CA 0.982 57.234 56.287 -0.057 0.000 0.948 134 K CB 0.009 32.477 32.500 -0.054 0.000 0.728 134 K HN 0.159 nan 8.250 nan 0.000 0.448 135 A N 1.572 124.305 122.820 -0.145 0.000 2.019 135 A HA -0.144 4.118 4.320 -0.098 0.000 0.219 135 A C 2.053 179.662 177.584 0.042 0.000 1.164 135 A CA 1.163 53.080 52.037 -0.201 0.000 0.644 135 A CB -0.617 17.961 19.000 -0.704 0.000 0.805 135 A HN 0.175 nan 8.150 nan 0.000 0.449 136 I N -0.323 120.292 120.570 0.074 0.000 2.163 136 I HA -0.239 3.872 4.170 -0.098 0.000 0.243 136 I C 2.592 178.777 176.117 0.113 0.000 1.085 136 I CA 1.406 62.812 61.300 0.178 0.000 1.347 136 I CB -0.526 37.527 38.000 0.088 0.000 1.044 136 I HN 0.388 nan 8.210 nan 0.000 0.408 137 G N -0.276 108.556 108.800 0.054 0.000 2.572 137 G HA2 -0.113 3.788 3.960 -0.098 0.000 0.216 137 G HA3 -0.113 3.788 3.960 -0.098 0.000 0.216 137 G C 1.490 176.412 174.900 0.037 0.000 1.133 137 G CA 0.160 45.280 45.100 0.033 0.000 0.791 137 G HN 0.249 nan 8.290 nan 0.000 0.538 138 E N 0.751 120.981 120.200 0.051 0.000 2.216 138 E HA 0.089 4.381 4.350 -0.098 0.000 0.192 138 E C 1.532 178.177 176.600 0.076 0.000 0.988 138 E CA 0.308 56.739 56.400 0.051 0.000 0.834 138 E CB -0.024 29.699 29.700 0.037 0.000 0.772 138 E HN 0.294 nan 8.360 nan 0.000 0.479 139 A N 1.992 124.884 122.820 0.119 0.000 2.437 139 A HA 0.090 4.351 4.320 -0.098 0.000 0.303 139 A C 1.278 178.878 177.584 0.028 0.000 1.324 139 A CA -0.113 51.980 52.037 0.094 0.000 0.983 139 A CB 0.130 19.200 19.000 0.116 0.000 1.142 139 A HN -0.013 nan 8.150 nan 0.000 0.541 140 K N 1.957 122.365 120.400 0.013 0.000 2.097 140 K HA -0.157 4.104 4.320 -0.098 0.000 0.206 140 K C 0.208 176.794 176.600 -0.023 0.000 1.049 140 K CA 1.305 57.590 56.287 -0.004 0.000 0.933 140 K CB -0.018 32.480 32.500 -0.004 0.000 0.717 140 K HN 0.802 nan 8.250 nan 0.000 0.442 141 D N 0.798 121.176 120.400 -0.038 0.000 2.382 141 D HA -0.029 4.553 4.640 -0.098 0.000 0.259 141 D C 0.352 176.604 176.300 -0.079 0.000 1.224 141 D CA 0.244 54.207 54.000 -0.062 0.000 0.894 141 D CB 1.070 41.821 40.800 -0.081 0.000 1.127 141 D HN 0.085 nan 8.370 nan 0.000 0.487 142 E N 2.099 122.260 120.200 -0.065 0.000 2.110 142 E HA -0.147 4.144 4.350 -0.098 0.000 0.193 142 E C 1.141 177.688 176.600 -0.090 0.000 0.988 142 E CA 1.056 57.417 56.400 -0.064 0.000 0.804 142 E CB 0.124 29.795 29.700 -0.047 0.000 0.745 142 E HN 0.535 nan 8.360 nan 0.000 0.458 143 D N -0.250 120.089 120.400 -0.101 0.000 2.117 143 D HA -0.117 4.464 4.640 -0.098 0.000 0.197 143 D C 1.870 178.056 176.300 -0.190 0.000 0.987 143 D CA 1.457 55.385 54.000 -0.120 0.000 0.829 143 D CB -0.482 40.253 40.800 -0.108 0.000 0.961 143 D HN 0.132 nan 8.370 nan 0.000 0.460 144 T N 0.515 114.919 114.554 -0.251 0.000 2.777 144 T HA -0.074 4.217 4.350 -0.098 0.000 0.266 144 T C 1.992 176.360 174.700 -0.554 0.000 1.040 144 T CA 1.340 63.157 62.100 -0.471 0.000 1.141 144 T CB -0.261 68.334 68.868 -0.456 0.000 0.868 144 T HN 0.187 nan 8.240 nan 0.000 0.444 145 A N 1.517 124.181 122.820 -0.261 0.000 1.933 145 A HA -0.166 4.095 4.320 -0.098 0.000 0.218 145 A C 2.069 179.609 177.584 -0.073 0.000 1.175 145 A CA 2.118 54.096 52.037 -0.099 0.000 0.628 145 A CB -0.774 18.212 19.000 -0.024 0.000 0.814 145 A HN 0.536 nan 8.150 nan 0.000 0.444 146 D N -0.299 120.038 120.400 -0.106 0.000 2.117 146 D HA -0.105 4.477 4.640 -0.098 0.000 0.198 146 D C 1.709 177.966 176.300 -0.072 0.000 0.982 146 D CA 1.296 55.254 54.000 -0.070 0.000 0.828 146 D CB -0.222 40.539 40.800 -0.066 0.000 0.967 146 D HN 0.470 nan 8.370 nan 0.000 0.464 147 I N -0.224 120.254 120.570 -0.154 0.000 2.163 147 I HA -0.276 3.835 4.170 -0.098 0.000 0.243 147 I C 1.759 177.861 176.117 -0.025 0.000 1.085 147 I CA 0.752 61.971 61.300 -0.135 0.000 1.347 147 I CB -0.298 37.543 38.000 -0.266 0.000 1.044 147 I HN 0.059 nan 8.210 nan 0.000 0.408 148 F N 0.737 120.631 119.950 -0.093 0.000 2.234 148 F HA -0.150 4.327 4.527 -0.084 0.000 0.299 148 F C 2.715 178.453 175.800 -0.103 0.000 1.087 148 F CA 1.191 59.124 58.000 -0.111 0.000 1.340 148 F CB -1.730 37.219 39.000 -0.085 0.000 1.031 148 F HN 0.042 nan 8.300 nan 0.000 0.500 149 T N -0.099 114.511 114.554 0.093 0.000 2.777 149 T HA -0.091 4.200 4.350 -0.098 0.000 0.266 149 T C 2.348 177.033 174.700 -0.024 0.000 1.040 149 T CA 1.252 63.364 62.100 0.020 0.000 1.141 149 T CB -0.562 68.310 68.868 0.007 0.000 0.868 149 T HN 0.242 nan 8.240 nan 0.000 0.444 150 A N 1.520 124.332 122.820 -0.013 0.000 1.902 150 A HA 0.159 4.420 4.320 -0.098 0.000 0.217 150 A C 2.633 180.117 177.584 -0.166 0.000 1.181 150 A CA 1.821 53.855 52.037 -0.004 0.000 0.623 150 A CB -1.097 17.964 19.000 0.101 0.000 0.818 150 A HN 0.498 nan 8.150 nan 0.000 0.443 151 A N -0.855 121.775 122.820 -0.317 0.000 1.873 151 A HA -0.096 4.166 4.320 -0.098 0.000 0.215 151 A C 2.496 179.890 177.584 -0.316 0.000 1.186 151 A CA 2.160 53.786 52.037 -0.684 0.000 0.616 151 A CB -1.012 17.784 19.000 -0.340 0.000 0.823 151 A HN 0.586 nan 8.150 nan 0.000 0.442 152 S N -0.661 114.950 115.700 -0.149 0.000 2.368 152 S HA -0.199 4.213 4.470 -0.098 0.000 0.225 152 S C 2.188 176.681 174.600 -0.178 0.000 1.030 152 S CA 1.533 59.660 58.200 -0.122 0.000 0.999 152 S CB -0.358 62.801 63.200 -0.069 0.000 0.844 152 S HN 0.598 nan 8.310 nan 0.000 0.459 153 R N 0.450 120.845 120.500 -0.174 0.000 2.081 153 R HA -0.064 4.218 4.340 -0.098 0.000 0.235 153 R C 1.993 178.113 176.300 -0.300 0.000 1.131 153 R CA 1.686 57.677 56.100 -0.182 0.000 0.960 153 R CB -0.375 29.852 30.300 -0.122 0.000 0.856 153 R HN 0.432 nan 8.270 nan 0.000 0.436 154 D N 0.326 120.480 120.400 -0.410 0.000 2.097 154 D HA -0.115 4.467 4.640 -0.098 0.000 0.197 154 D C 1.929 177.552 176.300 -1.128 0.000 0.984 154 D CA 0.784 54.293 54.000 -0.819 0.000 0.826 154 D CB -0.063 40.343 40.800 -0.656 0.000 0.973 154 D HN 0.035 nan 8.370 nan 0.000 0.460 155 L N 1.169 122.020 121.223 -0.620 0.000 2.042 155 L HA -0.182 4.099 4.340 -0.098 0.000 0.210 155 L C 1.737 178.472 176.870 -0.225 0.000 1.076 155 L CA 1.645 56.262 54.840 -0.372 0.000 0.749 155 L CB -0.863 41.054 42.059 -0.238 0.000 0.893 155 L HN 0.016 nan 8.230 nan 0.000 0.432 156 D N -0.489 119.781 120.400 -0.218 0.000 2.117 156 D HA -0.188 4.393 4.640 -0.098 0.000 0.198 156 D C 2.163 178.421 176.300 -0.069 0.000 0.982 156 D CA 0.975 54.909 54.000 -0.111 0.000 0.828 156 D CB 0.036 40.771 40.800 -0.108 0.000 0.967 156 D HN 0.243 nan 8.370 nan 0.000 0.464 157 K N -0.134 120.151 120.400 -0.192 0.000 2.026 157 K HA -0.143 4.118 4.320 -0.098 0.000 0.208 157 K C 1.951 178.491 176.600 -0.100 0.000 1.048 157 K CA 0.975 57.196 56.287 -0.111 0.000 0.929 157 K CB -0.139 32.189 32.500 -0.286 0.000 0.713 157 K HN -0.029 nan 8.250 nan 0.000 0.439 158 F N 1.340 121.058 119.950 -0.387 0.000 2.134 158 F HA -0.163 4.305 4.527 -0.098 0.000 0.299 158 F C 2.217 177.846 175.800 -0.285 0.000 1.097 158 F CA 0.548 58.156 58.000 -0.654 0.000 1.264 158 F CB -1.259 37.133 39.000 -1.013 0.000 1.001 158 F HN 0.098 nan 8.300 nan 0.000 0.479 159 L N -0.339 120.947 121.223 0.105 0.000 2.012 159 L HA -0.211 4.070 4.340 -0.098 0.000 0.210 159 L C 2.266 179.255 176.870 0.199 0.000 1.073 159 L CA 1.776 56.693 54.840 0.129 0.000 0.748 159 L CB -1.243 40.902 42.059 0.142 0.000 0.891 159 L HN 0.319 nan 8.230 nan 0.000 0.431 160 W N -0.408 120.922 121.300 0.050 0.000 2.358 160 W HA -0.245 4.356 4.660 -0.099 0.000 0.303 160 W C 2.167 178.847 176.519 0.269 0.000 1.208 160 W CA 1.488 58.899 57.345 0.111 0.000 1.274 160 W CB -0.710 28.791 29.460 0.067 0.000 1.138 160 W HN 0.165 nan 8.180 nan 0.000 0.515 161 F N 0.761 120.600 119.950 -0.186 0.000 2.095 161 F HA -0.191 4.278 4.527 -0.096 0.000 0.298 161 F C 2.378 178.084 175.800 -0.156 0.000 1.104 161 F CA 1.511 59.322 58.000 -0.317 0.000 1.232 161 F CB -1.439 37.576 39.000 0.026 0.000 0.987 161 F HN -0.111 nan 8.300 nan 0.000 0.475 162 I N -0.181 120.486 120.570 0.161 0.000 2.179 162 I HA -0.291 3.820 4.170 -0.098 0.000 0.242 162 I C 2.285 178.417 176.117 0.025 0.000 1.088 162 I CA 1.477 62.806 61.300 0.048 0.000 1.357 162 I CB -0.535 37.449 38.000 -0.028 0.000 1.051 162 I HN 0.135 nan 8.210 nan 0.000 0.409 163 E N 0.398 120.635 120.200 0.061 0.000 2.110 163 E HA -0.177 4.114 4.350 -0.098 0.000 0.193 163 E C 2.240 178.867 176.600 0.045 0.000 0.988 163 E CA 1.477 57.920 56.400 0.073 0.000 0.804 163 E CB -0.064 29.713 29.700 0.129 0.000 0.745 163 E HN 0.378 nan 8.360 nan 0.000 0.458 164 S N 0.910 116.607 115.700 -0.005 0.000 2.481 164 S HA -0.019 4.393 4.470 -0.098 0.000 0.231 164 S C 1.311 175.867 174.600 -0.074 0.000 0.996 164 S CA 0.372 58.542 58.200 -0.051 0.000 0.942 164 S CB -0.024 63.055 63.200 -0.202 0.000 0.768 164 S HN 0.264 nan 8.310 nan 0.000 0.520 165 N N 0.912 119.565 118.700 -0.079 0.000 2.398 165 N HA 0.189 4.871 4.740 -0.098 0.000 0.188 165 N C -0.094 175.399 175.510 -0.027 0.000 1.122 165 N CA 0.244 53.250 53.050 -0.072 0.000 0.866 165 N CB 0.279 38.708 38.487 -0.096 0.000 0.970 165 N HN 0.405 nan 8.380 nan 0.000 0.462 166 I N 1.703 122.271 120.570 -0.004 0.000 2.371 166 I HA 0.051 4.162 4.170 -0.098 0.000 0.290 166 I C 0.895 177.020 176.117 0.013 0.000 1.028 166 I CA -0.275 61.033 61.300 0.013 0.000 1.345 166 I CB 0.975 38.991 38.000 0.027 0.000 1.407 166 I HN -0.100 nan 8.210 nan 0.000 0.501 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.291 4.350 -0.098 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440