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 1jts_1_G DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS 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 0.015 0.000 1.280 13 N CA 0.000 53.058 53.050 0.014 0.000 0.885 13 N CB 0.000 38.493 38.487 0.010 0.000 1.341 14 L N 0.523 121.758 121.223 0.020 0.000 2.341 14 L HA 0.650 4.990 4.340 0.000 0.000 0.267 14 L C -0.033 176.858 176.870 0.035 0.000 1.009 14 L CA -0.987 53.865 54.840 0.020 0.000 0.819 14 L CB 1.461 43.527 42.059 0.011 0.000 1.323 14 L HN -0.300 nan 8.230 nan 0.000 0.425 15 L N 1.447 122.688 121.223 0.030 0.000 2.483 15 L HA 0.126 4.466 4.340 0.000 0.000 0.275 15 L C -0.037 176.875 176.870 0.071 0.000 1.220 15 L CA 0.375 55.245 54.840 0.049 0.000 0.833 15 L CB -0.103 41.970 42.059 0.023 0.000 1.102 15 L HN 0.717 nan 8.230 nan 0.000 0.490 16 Y N 1.259 121.557 120.300 -0.004 0.000 2.346 16 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 16 Y C 0.331 176.229 175.900 -0.005 0.000 1.178 16 Y CA 0.323 58.420 58.100 -0.004 0.000 1.331 16 Y CB 1.109 39.567 38.460 -0.004 0.000 1.253 16 Y HN 0.652 nan 8.280 nan 0.000 0.529 17 T N 5.848 119.772 114.554 -1.050 0.000 3.159 17 T HA 0.267 4.617 4.350 0.000 0.000 0.343 17 T C 0.099 174.323 174.700 -0.793 0.000 1.364 17 T CA -0.813 60.799 62.100 -0.814 0.000 1.102 17 T CB 1.076 69.745 68.868 -0.331 0.000 1.263 17 T HN 0.857 nan 8.240 nan 0.000 0.477 18 R N 2.000 122.173 120.500 -0.546 0.000 2.328 18 R HA 0.044 4.384 4.340 0.000 0.000 0.207 18 R C 0.906 177.120 176.300 -0.143 0.000 1.056 18 R CA 0.043 55.999 56.100 -0.240 0.000 1.016 18 R CB -0.104 30.134 30.300 -0.103 0.000 0.872 18 R HN 0.417 nan 8.270 nan 0.000 0.471 19 N N 2.936 121.536 118.700 -0.166 0.000 2.423 19 N HA -0.097 4.643 4.740 0.000 0.000 0.275 19 N C -0.234 175.233 175.510 -0.071 0.000 1.283 19 N CA 0.326 53.316 53.050 -0.099 0.000 0.932 19 N CB 0.583 39.011 38.487 -0.098 0.000 1.185 19 N HN 0.175 nan 8.380 nan 0.000 0.483 20 D N 3.185 123.560 120.400 -0.041 0.000 2.652 20 D HA -0.022 4.618 4.640 0.000 0.000 0.247 20 D C -0.147 176.143 176.300 -0.016 0.000 1.232 20 D CA -0.181 53.807 54.000 -0.019 0.000 0.863 20 D CB -0.321 40.474 40.800 -0.008 0.000 1.023 20 D HN 0.015 nan 8.370 nan 0.000 0.474 21 V N 1.417 121.317 119.914 -0.023 0.000 2.546 21 V HA 0.125 4.246 4.120 0.000 0.000 0.284 21 V C 0.853 176.941 176.094 -0.011 0.000 1.050 21 V CA -0.887 61.403 62.300 -0.018 0.000 0.981 21 V CB 1.339 33.147 31.823 -0.024 0.000 0.990 21 V HN 0.461 nan 8.190 nan 0.000 0.474 22 S N 2.801 118.497 115.700 -0.006 0.000 2.575 22 S HA -0.044 4.426 4.470 0.000 0.000 0.295 22 S C 0.731 175.331 174.600 -0.001 0.000 1.267 22 S CA -0.350 57.849 58.200 -0.001 0.000 1.074 22 S CB 0.240 63.439 63.200 -0.001 0.000 0.829 22 S HN 0.734 nan 8.310 nan 0.000 0.497 23 D N 2.603 123.006 120.400 0.006 0.000 2.315 23 D HA -0.109 4.531 4.640 0.000 0.000 0.211 23 D C 1.817 178.118 176.300 0.002 0.000 0.977 23 D CA 1.398 55.402 54.000 0.007 0.000 0.894 23 D CB -0.456 40.353 40.800 0.015 0.000 0.910 23 D HN 0.619 nan 8.370 nan 0.000 0.490 24 S N 0.143 115.844 115.700 0.001 0.000 2.345 24 S HA -0.181 4.289 4.470 0.000 0.000 0.219 24 S C 1.835 176.433 174.600 -0.005 0.000 1.031 24 S CA 1.151 59.351 58.200 -0.001 0.000 0.984 24 S CB 0.034 63.233 63.200 -0.001 0.000 0.874 24 S HN 0.016 nan 8.310 nan 0.000 0.451 25 E N 1.075 121.271 120.200 -0.007 0.000 2.208 25 E HA 0.017 4.367 4.350 0.000 0.000 0.193 25 E C 1.984 178.577 176.600 -0.013 0.000 0.988 25 E CA 1.101 57.495 56.400 -0.010 0.000 0.828 25 E CB -0.100 29.593 29.700 -0.012 0.000 0.763 25 E HN 0.501 nan 8.360 nan 0.000 0.478 26 K N 0.309 120.701 120.400 -0.012 0.000 1.973 26 K HA -0.131 4.189 4.320 0.000 0.000 0.212 26 K C 2.179 178.771 176.600 -0.013 0.000 1.047 26 K CA 1.635 57.913 56.287 -0.015 0.000 0.937 26 K CB -0.171 32.320 32.500 -0.014 0.000 0.721 26 K HN -0.001 nan 8.250 nan 0.000 0.440 27 K N 0.537 120.932 120.400 -0.008 0.000 2.074 27 K HA -0.188 4.132 4.320 0.000 0.000 0.209 27 K C 2.266 178.860 176.600 -0.009 0.000 1.048 27 K CA 1.405 57.688 56.287 -0.007 0.000 0.926 27 K CB -0.258 32.240 32.500 -0.002 0.000 0.713 27 K HN 0.189 nan 8.250 nan 0.000 0.444 28 A N 1.100 123.914 122.820 -0.009 0.000 1.865 28 A HA -0.206 4.114 4.320 0.000 0.000 0.217 28 A C 2.323 179.898 177.584 -0.014 0.000 1.191 28 A CA 2.363 54.394 52.037 -0.010 0.000 0.623 28 A CB -1.175 17.820 19.000 -0.010 0.000 0.826 28 A HN 0.299 nan 8.150 nan 0.000 0.444 29 T N -0.150 114.393 114.554 -0.017 0.000 2.652 29 T HA -0.145 4.205 4.350 0.000 0.000 0.267 29 T C 1.879 176.564 174.700 -0.025 0.000 1.039 29 T CA 1.687 63.773 62.100 -0.023 0.000 1.153 29 T CB -0.662 68.190 68.868 -0.026 0.000 0.863 29 T HN 0.152 nan 8.240 nan 0.000 0.428 30 V N 2.056 121.956 119.914 -0.023 0.000 2.370 30 V HA -0.212 3.908 4.120 0.000 0.000 0.252 30 V C 2.642 178.724 176.094 -0.020 0.000 1.068 30 V CA 1.754 64.041 62.300 -0.022 0.000 1.061 30 V CB -0.623 31.189 31.823 -0.017 0.000 0.656 30 V HN 0.475 nan 8.190 nan 0.000 0.455 31 E N -0.322 119.869 120.200 -0.015 0.000 2.072 31 E HA -0.147 4.203 4.350 0.000 0.000 0.190 31 E C 2.098 178.690 176.600 -0.014 0.000 0.982 31 E CA 0.840 57.233 56.400 -0.011 0.000 0.803 31 E CB -0.610 29.086 29.700 -0.007 0.000 0.755 31 E HN 0.494 nan 8.360 nan 0.000 0.453 32 L N 1.003 122.215 121.223 -0.018 0.000 2.046 32 L HA -0.120 4.220 4.340 0.000 0.000 0.208 32 L C 2.169 179.020 176.870 -0.031 0.000 1.077 32 L CA 1.469 56.296 54.840 -0.021 0.000 0.747 32 L CB -0.675 41.370 42.059 -0.023 0.000 0.896 32 L HN 0.049 nan 8.230 nan 0.000 0.432 33 L N -0.646 120.552 121.223 -0.042 0.000 2.005 33 L HA -0.189 4.151 4.340 0.000 0.000 0.207 33 L C 2.374 179.211 176.870 -0.055 0.000 1.072 33 L CA 1.333 56.135 54.840 -0.064 0.000 0.744 33 L CB -0.896 41.124 42.059 -0.066 0.000 0.895 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 N N 0.084 118.763 118.700 -0.035 0.000 2.258 34 N HA -0.206 4.534 4.740 0.000 0.000 0.187 34 N C 1.924 177.430 175.510 -0.007 0.000 1.012 34 N CA 1.150 54.188 53.050 -0.021 0.000 0.870 34 N CB -0.137 38.343 38.487 -0.012 0.000 0.977 34 N HN 0.306 nan 8.380 nan 0.000 0.434 35 R N 0.685 121.182 120.500 -0.005 0.000 2.070 35 R HA -0.065 4.275 4.340 0.000 0.000 0.232 35 R C 2.083 178.404 176.300 0.035 0.000 1.138 35 R CA 1.168 57.276 56.100 0.013 0.000 0.936 35 R CB 0.009 30.315 30.300 0.010 0.000 0.839 35 R HN 0.238 nan 8.270 nan 0.000 0.429 36 Q N 0.075 119.886 119.800 0.018 0.000 2.096 36 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 36 Q C 2.282 178.321 176.000 0.064 0.000 0.982 36 Q CA 1.347 57.183 55.803 0.055 0.000 0.850 36 Q CB -0.545 28.127 28.738 -0.110 0.000 0.901 36 Q HN 0.215 nan 8.270 nan 0.000 0.422 37 V N 1.679 121.568 119.914 -0.042 0.000 2.252 37 V HA -0.294 3.826 4.120 0.000 0.000 0.249 37 V C 2.429 178.568 176.094 0.075 0.000 1.056 37 V CA 1.853 64.142 62.300 -0.019 0.000 1.022 37 V CB -0.682 31.120 31.823 -0.033 0.000 0.641 37 V HN 0.283 nan 8.190 nan 0.000 0.445 38 I N -0.540 120.066 120.570 0.059 0.000 2.118 38 I HA -0.379 3.791 4.170 0.000 0.000 0.241 38 I C 2.676 178.844 176.117 0.085 0.000 1.070 38 I CA 2.254 63.590 61.300 0.060 0.000 1.327 38 I CB -0.477 37.548 38.000 0.041 0.000 1.034 38 I HN 0.415 nan 8.210 nan 0.000 0.405 39 Q N 0.436 120.305 119.800 0.115 0.000 2.084 39 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 39 Q C 2.256 178.311 176.000 0.092 0.000 0.978 39 Q CA 1.909 57.772 55.803 0.099 0.000 0.844 39 Q CB -0.043 28.769 28.738 0.124 0.000 0.898 39 Q HN 0.341 nan 8.270 nan 0.000 0.426 40 F N 0.463 120.380 119.950 -0.054 0.000 2.113 40 F HA -0.139 4.388 4.527 0.000 0.000 0.297 40 F C 2.109 177.880 175.800 -0.047 0.000 1.103 40 F CA 0.938 58.902 58.000 -0.060 0.000 1.248 40 F CB -0.378 38.604 39.000 -0.029 0.000 0.999 40 F HN 0.080 nan 8.300 nan 0.000 0.475 41 I N -0.051 120.620 120.570 0.169 0.000 2.194 41 I HA -0.348 3.822 4.170 0.000 0.000 0.246 41 I C 2.171 178.307 176.117 0.033 0.000 1.093 41 I CA 1.979 63.328 61.300 0.083 0.000 1.355 41 I CB -0.472 37.566 38.000 0.064 0.000 1.046 41 I HN 0.128 nan 8.210 nan 0.000 0.413 42 D N 0.739 121.153 120.400 0.022 0.000 2.123 42 D HA -0.171 4.469 4.640 0.000 0.000 0.200 42 D C 2.003 178.271 176.300 -0.054 0.000 0.976 42 D CA 0.826 54.824 54.000 -0.004 0.000 0.831 42 D CB 0.016 40.821 40.800 0.008 0.000 0.974 42 D HN 0.115 nan 8.370 nan 0.000 0.469 43 L N 0.484 121.638 121.223 -0.116 0.000 2.079 43 L HA -0.137 4.203 4.340 0.000 0.000 0.210 43 L C 2.313 179.079 176.870 -0.173 0.000 1.081 43 L CA 2.238 56.941 54.840 -0.228 0.000 0.752 43 L CB -1.026 40.749 42.059 -0.474 0.000 0.896 43 L HN 0.187 nan 8.230 nan 0.000 0.433 44 S N -1.069 114.565 115.700 -0.109 0.000 2.355 44 S HA -0.204 4.266 4.470 0.000 0.000 0.222 44 S C 2.103 176.638 174.600 -0.108 0.000 1.031 44 S CA 1.453 59.608 58.200 -0.074 0.000 0.993 44 S CB -1.097 62.091 63.200 -0.019 0.000 0.859 44 S HN 0.472 nan 8.310 nan 0.000 0.453 45 L N 0.831 122.008 121.223 -0.077 0.000 2.079 45 L HA -0.074 4.266 4.340 0.000 0.000 0.210 45 L C 2.652 179.443 176.870 -0.131 0.000 1.081 45 L CA 1.442 56.236 54.840 -0.076 0.000 0.752 45 L CB -0.589 41.464 42.059 -0.010 0.000 0.896 45 L HN 0.351 nan 8.230 nan 0.000 0.433 46 I N -0.821 119.667 120.570 -0.137 0.000 2.252 46 I HA -0.271 3.899 4.170 0.000 0.000 0.245 46 I C 2.465 178.385 176.117 -0.328 0.000 1.102 46 I CA 1.516 62.671 61.300 -0.242 0.000 1.385 46 I CB -0.530 37.364 38.000 -0.176 0.000 1.064 46 I HN 0.266 nan 8.210 nan 0.000 0.414 47 T N 0.557 114.995 114.554 -0.192 0.000 2.720 47 T HA -0.194 4.156 4.350 0.000 0.000 0.268 47 T C 2.001 176.507 174.700 -0.323 0.000 1.037 47 T CA 1.156 63.161 62.100 -0.157 0.000 1.144 47 T CB -0.142 68.707 68.868 -0.031 0.000 0.864 47 T HN 0.134 nan 8.240 nan 0.000 0.444 48 K N 0.782 120.908 120.400 -0.457 0.000 2.097 48 K HA -0.025 4.295 4.320 0.000 0.000 0.205 48 K C 2.478 178.613 176.600 -0.775 0.000 1.050 48 K CA 1.142 56.920 56.287 -0.848 0.000 0.938 48 K CB -0.406 31.435 32.500 -1.100 0.000 0.718 48 K HN 0.307 nan 8.250 nan 0.000 0.442 49 Q N 0.698 120.272 119.800 -0.376 0.000 2.030 49 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 49 Q C 1.839 177.783 176.000 -0.093 0.000 0.986 49 Q CA 2.351 58.129 55.803 -0.042 0.000 0.843 49 Q CB -0.464 28.224 28.738 -0.083 0.000 0.904 49 Q HN 0.239 nan 8.270 nan 0.000 0.420 50 A N -0.392 122.237 122.820 -0.318 0.000 1.858 50 A HA -0.254 4.066 4.320 0.000 0.000 0.216 50 A C 2.051 179.454 177.584 -0.302 0.000 1.190 50 A CA 2.021 53.844 52.037 -0.356 0.000 0.617 50 A CB -1.383 17.471 19.000 -0.244 0.000 0.827 50 A HN 0.770 nan 8.150 nan 0.000 0.443 51 H N -1.767 117.111 119.070 -0.320 0.000 2.321 51 H HA -0.245 4.311 4.556 0.000 0.000 0.295 51 H C 1.826 177.189 175.328 0.057 0.000 1.102 51 H CA 2.583 58.478 56.048 -0.256 0.000 1.266 51 H CB -0.293 29.161 29.762 -0.514 0.000 1.363 51 H HN 0.619 nan 8.280 nan 0.000 0.492 52 W N 0.673 121.902 121.300 -0.118 0.000 2.381 52 W HA 0.001 4.661 4.660 0.000 0.000 0.301 52 W C 1.220 177.681 176.519 -0.096 0.000 1.205 52 W CA 0.857 58.139 57.345 -0.105 0.000 1.285 52 W CB -0.562 28.894 29.460 -0.007 0.000 1.133 52 W HN 0.368 nan 8.180 nan 0.000 0.521 53 N N 0.329 119.078 118.700 0.082 0.000 2.276 53 N HA 0.058 4.798 4.740 0.000 0.000 0.212 53 N C 0.429 175.787 175.510 -0.253 0.000 1.127 53 N CA 0.209 53.181 53.050 -0.130 0.000 0.834 53 N CB -0.054 38.342 38.487 -0.152 0.000 1.014 53 N HN 0.214 nan 8.380 nan 0.000 0.491 54 M N -0.439 119.091 119.600 -0.118 0.000 2.359 54 M HA 0.523 5.003 4.480 0.000 0.000 0.322 54 M C -0.326 176.027 176.300 0.089 0.000 1.166 54 M CA -0.293 55.031 55.300 0.039 0.000 1.067 54 M CB 1.560 34.208 32.600 0.081 0.000 1.523 54 M HN -0.240 nan 8.290 nan 0.000 0.467 55 R N 0.039 120.612 120.500 0.122 0.000 2.692 55 R HA 0.813 5.153 4.340 0.000 0.000 0.269 55 R C -0.691 175.651 176.300 0.069 0.000 1.030 55 R CA -0.216 55.857 56.100 -0.045 0.000 0.882 55 R CB 2.348 32.632 30.300 -0.026 0.000 1.250 55 R HN 1.172 nan 8.270 nan 0.000 0.465 56 G N 0.381 109.194 108.800 0.021 0.000 2.352 56 G HA2 0.212 4.172 3.960 0.000 0.000 0.324 56 G HA3 0.212 4.172 3.960 0.000 0.000 0.324 56 G C -1.220 173.739 174.900 0.098 0.000 1.249 56 G CA -0.551 44.587 45.100 0.063 0.000 1.053 56 G HN 0.762 nan 8.290 nan 0.000 0.492 57 A N -0.251 122.614 122.820 0.076 0.000 2.511 57 A HA 0.518 4.838 4.320 0.000 0.000 0.242 57 A C 1.254 178.886 177.584 0.079 0.000 1.069 57 A CA 1.682 53.758 52.037 0.065 0.000 0.763 57 A CB -0.222 18.802 19.000 0.040 0.000 1.001 57 A HN 2.587 nan 8.150 nan 0.000 0.498 58 N N 0.122 118.860 118.700 0.063 0.000 2.725 58 N HA -0.256 4.484 4.740 0.000 0.000 0.249 58 N C 0.002 175.538 175.510 0.042 0.000 1.103 58 N CA 1.463 54.530 53.050 0.028 0.000 0.707 58 N CB -1.845 36.636 38.487 -0.009 0.000 1.043 58 N HN 0.804 nan 8.380 nan 0.000 0.553 59 F N 0.386 120.321 119.950 -0.025 0.000 2.031 59 F HA -0.091 4.436 4.527 0.000 0.000 0.295 59 F C 2.082 177.872 175.800 -0.018 0.000 1.133 59 F CA 1.733 59.717 58.000 -0.027 0.000 1.188 59 F CB -0.596 38.373 39.000 -0.051 0.000 0.974 59 F HN 0.195 nan 8.300 nan 0.000 0.473 60 I N 1.434 121.701 120.570 -0.506 0.000 2.118 60 I HA -0.296 3.874 4.170 0.000 0.000 0.241 60 I C 2.486 178.385 176.117 -0.362 0.000 1.070 60 I CA 1.863 62.813 61.300 -0.584 0.000 1.327 60 I CB -1.263 36.651 38.000 -0.143 0.000 1.034 60 I HN 0.322 nan 8.210 nan 0.000 0.405 61 A N -0.563 122.120 122.820 -0.227 0.000 1.883 61 A HA -0.183 4.137 4.320 0.000 0.000 0.217 61 A C 2.380 179.816 177.584 -0.246 0.000 1.186 61 A CA 2.403 54.318 52.037 -0.203 0.000 0.624 61 A CB -1.316 17.585 19.000 -0.165 0.000 0.822 61 A HN 0.353 nan 8.150 nan 0.000 0.444 62 V N -0.221 119.551 119.914 -0.236 0.000 2.427 62 V HA -0.256 3.864 4.120 0.000 0.000 0.248 62 V C 2.470 178.415 176.094 -0.249 0.000 1.051 62 V CA 2.030 64.194 62.300 -0.227 0.000 1.048 62 V CB -1.054 30.688 31.823 -0.133 0.000 0.666 62 V HN 0.802 nan 8.190 nan 0.000 0.456 63 H N 0.841 119.650 119.070 -0.435 0.000 2.289 63 H HA -0.204 4.352 4.556 0.000 0.000 0.296 63 H C 2.322 177.548 175.328 -0.171 0.000 1.091 63 H CA 2.386 58.200 56.048 -0.391 0.000 1.274 63 H CB 0.187 29.376 29.762 -0.955 0.000 1.364 63 H HN 0.560 nan 8.280 nan 0.000 0.490 64 E N 0.248 120.296 120.200 -0.254 0.000 2.072 64 E HA -0.162 4.188 4.350 0.000 0.000 0.190 64 E C 2.537 178.900 176.600 -0.395 0.000 0.982 64 E CA 0.774 57.006 56.400 -0.280 0.000 0.803 64 E CB -0.111 29.482 29.700 -0.178 0.000 0.755 64 E HN 0.472 nan 8.360 nan 0.000 0.453 65 M N 0.816 120.158 119.600 -0.429 0.000 2.106 65 M HA -0.221 4.259 4.480 0.000 0.000 0.259 65 M C 1.917 177.609 176.300 -1.014 0.000 1.068 65 M CA 1.359 56.280 55.300 -0.632 0.000 1.100 65 M CB 0.014 32.275 32.600 -0.565 0.000 1.351 65 M HN 0.110 nan 8.290 nan 0.000 0.404 66 L N 0.949 121.707 121.223 -0.775 0.000 2.042 66 L HA -0.259 4.081 4.340 0.000 0.000 0.210 66 L C 2.222 178.696 176.870 -0.661 0.000 1.076 66 L CA 1.950 56.365 54.840 -0.708 0.000 0.749 66 L CB -1.446 40.384 42.059 -0.381 0.000 0.893 66 L HN 0.384 nan 8.230 nan 0.000 0.432 67 D N -0.746 119.242 120.400 -0.687 0.000 2.123 67 D HA -0.164 4.476 4.640 0.000 0.000 0.196 67 D C 2.084 178.132 176.300 -0.420 0.000 0.992 67 D CA 1.385 55.008 54.000 -0.629 0.000 0.833 67 D CB -0.052 40.383 40.800 -0.608 0.000 0.954 67 D HN 0.396 nan 8.370 nan 0.000 0.455 68 G N -0.061 108.472 108.800 -0.445 0.000 2.440 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 68 G C 1.466 176.246 174.900 -0.200 0.000 1.154 68 G CA 0.439 45.358 45.100 -0.300 0.000 0.767 68 G HN 0.184 nan 8.290 nan 0.000 0.552 69 F N 0.850 120.530 119.950 -0.450 0.000 2.095 69 F HA 0.027 4.554 4.527 0.000 0.000 0.298 69 F C 2.654 178.339 175.800 -0.192 0.000 1.104 69 F CA 0.920 58.554 58.000 -0.610 0.000 1.232 69 F CB -1.076 37.542 39.000 -0.636 0.000 0.987 69 F HN 0.065 nan 8.300 nan 0.000 0.475 70 R N 0.018 120.512 120.500 -0.009 0.000 2.113 70 R HA -0.192 4.148 4.340 0.000 0.000 0.244 70 R C 2.140 178.444 176.300 0.006 0.000 1.142 70 R CA 2.290 58.368 56.100 -0.036 0.000 0.953 70 R CB -0.664 29.524 30.300 -0.187 0.000 0.860 70 R HN 0.237 nan 8.270 nan 0.000 0.438 71 T N 0.395 114.932 114.554 -0.028 0.000 2.720 71 T HA -0.145 4.205 4.350 0.000 0.000 0.268 71 T C 1.740 176.478 174.700 0.064 0.000 1.037 71 T CA 1.466 63.564 62.100 -0.002 0.000 1.144 71 T CB -0.255 68.594 68.868 -0.032 0.000 0.864 71 T HN 0.474 nan 8.240 nan 0.000 0.444 72 A N 1.073 123.983 122.820 0.151 0.000 1.898 72 A HA 0.013 4.333 4.320 0.000 0.000 0.216 72 A C 2.178 179.958 177.584 0.326 0.000 1.181 72 A CA 1.077 53.265 52.037 0.251 0.000 0.620 72 A CB -0.776 18.562 19.000 0.562 0.000 0.819 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 L N 0.093 121.550 121.223 0.391 0.000 1.971 73 L HA -0.203 4.137 4.340 0.000 0.000 0.215 73 L C 2.466 179.525 176.870 0.316 0.000 1.072 73 L CA 1.822 56.912 54.840 0.416 0.000 0.758 73 L CB -0.859 41.345 42.059 0.241 0.000 0.889 73 L HN 0.432 nan 8.230 nan 0.000 0.433 74 I N -1.522 119.147 120.570 0.165 0.000 2.194 74 I HA -0.438 3.732 4.170 0.000 0.000 0.246 74 I C 2.823 178.972 176.117 0.054 0.000 1.093 74 I CA 1.465 62.821 61.300 0.094 0.000 1.355 74 I CB -0.527 37.498 38.000 0.041 0.000 1.046 74 I HN 0.507 nan 8.210 nan 0.000 0.413 75 C N 0.971 120.279 119.300 0.014 0.000 2.442 75 C HA -0.215 4.245 4.460 0.000 0.000 0.279 75 C C 2.944 177.876 174.990 -0.096 0.000 1.237 75 C CA 1.219 60.189 59.018 -0.080 0.000 1.722 75 C CB -1.199 26.436 27.740 -0.174 0.000 2.056 75 C HN 0.473 nan 8.230 nan 0.000 0.469 76 H N 0.515 119.606 119.070 0.035 0.000 2.290 76 H HA -0.148 4.408 4.556 0.000 0.000 0.298 76 H C 2.352 177.571 175.328 -0.182 0.000 1.087 76 H CA 2.054 58.068 56.048 -0.058 0.000 1.291 76 H CB -1.122 28.640 29.762 -0.000 0.000 1.369 76 H HN 0.612 nan 8.280 nan 0.000 0.492 77 L N 0.618 121.833 121.223 -0.013 0.000 1.997 77 L HA -0.260 4.080 4.340 0.000 0.000 0.216 77 L C 2.624 179.447 176.870 -0.079 0.000 1.074 77 L CA 1.982 56.758 54.840 -0.107 0.000 0.763 77 L CB -0.553 41.552 42.059 0.077 0.000 0.890 77 L HN 0.240 nan 8.230 nan 0.000 0.434 78 A N -0.941 121.859 122.820 -0.033 0.000 1.972 78 A HA -0.194 4.126 4.320 0.000 0.000 0.219 78 A C 2.175 179.729 177.584 -0.049 0.000 1.169 78 A CA 2.208 54.224 52.037 -0.035 0.000 0.635 78 A CB -1.049 17.936 19.000 -0.024 0.000 0.810 78 A HN 0.602 nan 8.150 nan 0.000 0.446 79 T N 0.080 114.600 114.554 -0.057 0.000 2.821 79 T HA -0.122 4.228 4.350 0.000 0.000 0.267 79 T C 1.925 176.584 174.700 -0.069 0.000 1.046 79 T CA 1.726 63.793 62.100 -0.055 0.000 1.139 79 T CB -0.291 68.552 68.868 -0.042 0.000 0.871 79 T HN 0.480 nan 8.240 nan 0.000 0.454 80 M N 0.960 120.496 119.600 -0.105 0.000 2.123 80 M HA 0.036 4.516 4.480 0.000 0.000 0.263 80 M C 2.943 179.190 176.300 -0.088 0.000 1.069 80 M CA 1.450 56.677 55.300 -0.123 0.000 1.133 80 M CB -0.561 31.914 32.600 -0.208 0.000 1.356 80 M HN 0.286 nan 8.290 nan 0.000 0.415 81 A N 0.589 123.362 122.820 -0.078 0.000 1.917 81 A HA -0.230 4.090 4.320 0.000 0.000 0.219 81 A C 1.936 179.494 177.584 -0.043 0.000 1.182 81 A CA 2.108 54.114 52.037 -0.052 0.000 0.633 81 A CB -0.844 18.133 19.000 -0.039 0.000 0.819 81 A HN 0.564 nan 8.150 nan 0.000 0.448 82 E N -1.329 118.845 120.200 -0.044 0.000 2.106 82 E HA -0.201 4.149 4.350 0.000 0.000 0.192 82 E C 2.308 178.884 176.600 -0.040 0.000 0.984 82 E CA 1.081 57.458 56.400 -0.038 0.000 0.806 82 E CB -0.098 29.581 29.700 -0.036 0.000 0.750 82 E HN 0.451 nan 8.360 nan 0.000 0.458 83 R N 1.272 121.745 120.500 -0.046 0.000 2.081 83 R HA -0.094 4.246 4.340 0.000 0.000 0.235 83 R C 1.953 178.228 176.300 -0.043 0.000 1.131 83 R CA 1.742 57.815 56.100 -0.045 0.000 0.960 83 R CB -0.840 29.430 30.300 -0.051 0.000 0.856 83 R HN 0.145 nan 8.270 nan 0.000 0.436 84 A N -0.204 122.589 122.820 -0.044 0.000 1.865 84 A HA -0.139 4.181 4.320 0.000 0.000 0.217 84 A C 2.367 179.931 177.584 -0.033 0.000 1.191 84 A CA 2.049 54.063 52.037 -0.037 0.000 0.623 84 A CB -0.980 17.998 19.000 -0.036 0.000 0.826 84 A HN 0.180 nan 8.150 nan 0.000 0.444 85 V N 0.026 119.921 119.914 -0.032 0.000 2.469 85 V HA -0.327 3.793 4.120 0.000 0.000 0.251 85 V C 2.576 178.648 176.094 -0.036 0.000 1.064 85 V CA 2.282 64.564 62.300 -0.029 0.000 1.066 85 V CB -0.989 30.819 31.823 -0.026 0.000 0.667 85 V HN 0.656 nan 8.190 nan 0.000 0.461 86 Q N -0.516 119.259 119.800 -0.040 0.000 2.224 86 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 86 Q C 1.932 177.898 176.000 -0.056 0.000 0.970 86 Q CA 1.064 56.838 55.803 -0.048 0.000 0.865 86 Q CB -0.102 28.609 28.738 -0.045 0.000 0.922 86 Q HN 0.543 nan 8.270 nan 0.000 0.445 87 L N -0.806 120.388 121.223 -0.047 0.000 2.612 87 L HA 0.154 4.494 4.340 0.000 0.000 0.230 87 L C 1.010 177.855 176.870 -0.043 0.000 1.140 87 L CA 0.409 55.221 54.840 -0.046 0.000 0.896 87 L CB 0.027 42.063 42.059 -0.037 0.000 1.065 87 L HN 0.440 nan 8.230 nan 0.000 0.447 88 G N -0.603 108.172 108.800 -0.043 0.000 2.176 88 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 88 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 88 G C 0.586 175.477 174.900 -0.016 0.000 0.986 88 G CA -0.175 44.906 45.100 -0.031 0.000 0.643 88 G HN 0.495 nan 8.290 nan 0.000 0.522 89 G N -1.144 107.645 108.800 -0.018 0.000 2.494 89 G HA2 0.610 4.570 3.960 0.000 0.000 0.270 89 G HA3 0.610 4.570 3.960 0.000 0.000 0.270 89 G C -0.425 174.468 174.900 -0.011 0.000 1.423 89 G CA 0.184 45.277 45.100 -0.012 0.000 1.055 89 G HN 1.035 nan 8.290 nan 0.000 0.536 90 V N 0.242 120.151 119.914 -0.008 0.000 2.525 90 V HA 0.591 4.711 4.120 0.000 0.000 0.299 90 V C 0.399 176.488 176.094 -0.008 0.000 1.034 90 V CA -0.790 61.507 62.300 -0.006 0.000 0.863 90 V CB 1.182 33.004 31.823 -0.001 0.000 0.999 90 V HN 1.055 nan 8.190 nan 0.000 0.423 91 A N 6.506 129.320 122.820 -0.010 0.000 2.454 91 A HA 0.681 5.002 4.320 0.000 0.000 0.260 91 A C -0.404 177.177 177.584 -0.004 0.000 1.106 91 A CA -0.017 52.013 52.037 -0.011 0.000 0.780 91 A CB -0.022 18.969 19.000 -0.015 0.000 1.044 91 A HN 0.809 nan 8.150 nan 0.000 0.498 92 L N 3.176 124.397 121.223 -0.003 0.000 2.294 92 L HA 0.597 4.937 4.340 0.000 0.000 0.283 92 L C 0.919 177.795 176.870 0.008 0.000 1.015 92 L CA -0.136 54.706 54.840 0.004 0.000 0.831 92 L CB 1.712 43.774 42.059 0.005 0.000 1.217 92 L HN 0.866 nan 8.230 nan 0.000 0.420 93 G N 0.765 109.572 108.800 0.012 0.000 4.658 93 G HA2 0.118 4.078 3.960 0.000 0.000 0.279 93 G HA3 0.118 4.078 3.960 0.000 0.000 0.279 93 G C 0.240 175.152 174.900 0.021 0.000 0.997 93 G CA -0.068 45.043 45.100 0.018 0.000 0.765 93 G HN 0.508 nan 8.290 nan 0.000 0.442 94 T N -2.496 112.069 114.554 0.020 0.000 2.882 94 T HA 0.363 4.713 4.350 0.000 0.000 0.287 94 T C 1.656 176.372 174.700 0.025 0.000 1.014 94 T CA 0.437 62.550 62.100 0.022 0.000 1.049 94 T CB 1.618 70.497 68.868 0.019 0.000 1.001 94 T HN -0.108 nan 8.240 nan 0.000 0.525 95 T N 1.834 116.405 114.554 0.028 0.000 2.665 95 T HA -0.207 4.143 4.350 0.000 0.000 0.268 95 T C 2.287 177.005 174.700 0.030 0.000 1.035 95 T CA 1.842 63.962 62.100 0.032 0.000 1.151 95 T CB -0.372 68.517 68.868 0.034 0.000 0.862 95 T HN 0.788 nan 8.240 nan 0.000 0.438 96 Q N 1.166 120.981 119.800 0.026 0.000 2.061 96 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 96 Q C 2.520 178.534 176.000 0.023 0.000 0.984 96 Q CA 1.287 57.104 55.803 0.024 0.000 0.846 96 Q CB -1.484 27.266 28.738 0.021 0.000 0.902 96 Q HN 0.458 nan 8.270 nan 0.000 0.421 97 V N 1.776 121.703 119.914 0.022 0.000 2.343 97 V HA -0.233 3.888 4.120 0.000 0.000 0.247 97 V C 2.555 178.663 176.094 0.024 0.000 1.051 97 V CA 1.413 63.726 62.300 0.021 0.000 1.036 97 V CB -0.547 31.287 31.823 0.018 0.000 0.654 97 V HN 0.233 nan 8.190 nan 0.000 0.451 98 I N 0.699 121.286 120.570 0.027 0.000 2.133 98 I HA -0.215 3.955 4.170 0.000 0.000 0.238 98 I C 2.459 178.596 176.117 0.032 0.000 1.074 98 I CA 1.677 62.996 61.300 0.031 0.000 1.342 98 I CB -1.735 36.285 38.000 0.034 0.000 1.053 98 I HN 0.417 nan 8.210 nan 0.000 0.404 99 N N 0.844 119.564 118.700 0.033 0.000 2.258 99 N HA -0.199 4.541 4.740 0.000 0.000 0.187 99 N C 1.934 177.462 175.510 0.030 0.000 1.012 99 N CA 1.751 54.822 53.050 0.034 0.000 0.870 99 N CB 0.141 38.649 38.487 0.035 0.000 0.977 99 N HN 0.380 nan 8.380 nan 0.000 0.434 100 S N 0.524 116.240 115.700 0.026 0.000 2.309 100 S HA 0.024 4.494 4.470 0.000 0.000 0.206 100 S C 1.412 176.025 174.600 0.022 0.000 1.028 100 S CA 0.838 59.052 58.200 0.023 0.000 0.972 100 S CB -0.079 63.133 63.200 0.020 0.000 0.961 100 S HN 0.349 nan 8.310 nan 0.000 0.449 101 K N 1.408 121.821 120.400 0.022 0.000 2.505 101 K HA 0.094 4.414 4.320 0.000 0.000 0.192 101 K C 0.398 177.012 176.600 0.024 0.000 1.025 101 K CA 0.066 56.366 56.287 0.021 0.000 1.086 101 K CB -0.233 32.278 32.500 0.019 0.000 0.840 101 K HN 0.339 nan 8.250 nan 0.000 0.514 102 T N 3.411 117.981 114.554 0.027 0.000 2.765 102 T HA 0.052 4.403 4.350 0.000 0.000 0.284 102 T C -1.545 173.170 174.700 0.025 0.000 0.946 102 T CA -1.427 60.689 62.100 0.028 0.000 1.185 102 T CB 0.569 69.456 68.868 0.032 0.000 0.887 102 T HN 0.096 nan 8.240 nan 0.000 0.532 103 P HA 0.195 nan 4.420 nan 0.000 0.255 103 P C -0.327 176.984 177.300 0.019 0.000 1.301 103 P CA 0.044 63.155 63.100 0.018 0.000 0.817 103 P CB 0.084 31.793 31.700 0.015 0.000 1.259 104 L N 0.088 121.325 121.223 0.023 0.000 2.307 104 L HA 0.398 4.738 4.340 0.000 0.000 0.284 104 L C 0.901 177.802 176.870 0.051 0.000 1.023 104 L CA -1.155 53.705 54.840 0.034 0.000 0.810 104 L CB 1.853 43.929 42.059 0.028 0.000 1.231 104 L HN -0.150 nan 8.230 nan 0.000 0.423 105 K N 1.623 122.056 120.400 0.055 0.000 2.402 105 K HA 0.019 4.339 4.320 0.000 0.000 0.265 105 K C 0.266 176.916 176.600 0.083 0.000 0.978 105 K CA -0.090 56.230 56.287 0.055 0.000 0.913 105 K CB 0.749 33.274 32.500 0.042 0.000 0.954 105 K HN 0.571 nan 8.250 nan 0.000 0.511 106 S N 1.622 117.366 115.700 0.075 0.000 2.564 106 S HA 0.033 4.503 4.470 0.000 0.000 0.278 106 S C -0.912 173.768 174.600 0.134 0.000 1.333 106 S CA -0.524 57.739 58.200 0.105 0.000 1.048 106 S CB 0.149 63.397 63.200 0.079 0.000 0.900 106 S HN 0.454 nan 8.310 nan 0.000 0.505 107 Y N 5.091 125.429 120.300 0.063 0.000 2.319 107 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 107 Y C -2.015 173.934 175.900 0.083 0.000 1.133 107 Y CA -1.829 56.319 58.100 0.079 0.000 1.265 107 Y CB 0.599 39.119 38.460 0.100 0.000 1.218 107 Y HN 0.553 nan 8.280 nan 0.000 0.508 108 P HA -0.031 nan 4.420 nan 0.000 0.260 108 P C -0.500 176.836 177.300 0.061 0.000 1.207 108 P CA 0.448 63.453 63.100 -0.159 0.000 0.780 108 P CB 0.282 31.782 31.700 -0.335 0.000 0.789 109 L N 2.909 124.205 121.223 0.123 0.000 2.672 109 L HA 0.056 4.396 4.340 0.000 0.000 0.236 109 L C 1.255 178.229 176.870 0.174 0.000 1.186 109 L CA 1.019 55.970 54.840 0.186 0.000 0.977 109 L CB -0.762 41.391 42.059 0.156 0.000 1.203 109 L HN 0.348 nan 8.230 nan 0.000 0.448 110 D N -0.729 119.756 120.400 0.142 0.000 2.753 110 D HA 0.037 4.677 4.640 0.000 0.000 0.291 110 D C 1.035 177.482 176.300 0.245 0.000 1.075 110 D CA -0.116 53.983 54.000 0.164 0.000 0.946 110 D CB -0.437 40.409 40.800 0.075 0.000 1.376 110 D HN 0.213 nan 8.370 nan 0.000 0.482 111 I N -0.762 119.860 120.570 0.085 0.000 3.058 111 I HA 0.056 4.226 4.170 0.000 0.000 0.299 111 I C 0.432 176.649 176.117 0.166 0.000 1.238 111 I CA 0.487 61.783 61.300 -0.007 0.000 1.423 111 I CB 0.348 38.149 38.000 -0.331 0.000 1.330 111 I HN -0.078 nan 8.210 nan 0.000 0.589 112 H N 0.812 119.879 119.070 -0.005 0.000 2.636 112 H HA 0.143 4.699 4.556 0.000 0.000 0.202 112 H C 0.447 175.906 175.328 0.219 0.000 0.870 112 H CA -0.048 56.128 56.048 0.214 0.000 0.943 112 H CB -0.028 29.806 29.762 0.120 0.000 1.259 112 H HN 0.694 nan 8.280 nan 0.000 0.440 113 N N 2.260 121.083 118.700 0.205 0.000 2.294 113 N HA -0.100 4.640 4.740 0.000 0.000 0.263 113 N C 1.453 177.087 175.510 0.206 0.000 1.281 113 N CA 0.371 53.513 53.050 0.153 0.000 0.846 113 N CB 0.829 39.361 38.487 0.075 0.000 1.061 113 N HN 0.055 nan 8.380 nan 0.000 0.478 114 V N 4.197 124.239 119.914 0.214 0.000 2.226 114 V HA -0.352 3.768 4.120 0.000 0.000 0.254 114 V C 2.454 178.660 176.094 0.188 0.000 1.065 114 V CA 1.915 64.350 62.300 0.225 0.000 1.039 114 V CB -0.577 31.344 31.823 0.164 0.000 0.653 114 V HN 0.702 nan 8.190 nan 0.000 0.450 115 Q N -0.494 119.376 119.800 0.116 0.000 2.096 115 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 115 Q C 2.027 178.074 176.000 0.078 0.000 0.993 115 Q CA 2.116 57.969 55.803 0.083 0.000 0.862 115 Q CB -0.864 27.906 28.738 0.054 0.000 0.915 115 Q HN 0.702 nan 8.270 nan 0.000 0.416 116 D N -0.203 120.225 120.400 0.047 0.000 2.106 116 D HA -0.172 4.468 4.640 0.000 0.000 0.191 116 D C 1.907 178.204 176.300 -0.005 0.000 0.997 116 D CA 1.198 55.184 54.000 -0.025 0.000 0.834 116 D CB -0.425 40.308 40.800 -0.112 0.000 0.956 116 D HN 0.400 nan 8.370 nan 0.000 0.448 117 H N -0.224 118.912 119.070 0.110 0.000 2.293 117 H HA -0.079 4.477 4.556 0.000 0.000 0.300 117 H C 2.312 177.739 175.328 0.166 0.000 1.082 117 H CA 0.701 56.864 56.048 0.192 0.000 1.308 117 H CB -0.484 29.402 29.762 0.207 0.000 1.375 117 H HN 0.087 nan 8.280 nan 0.000 0.495 118 L N 1.340 122.703 121.223 0.233 0.000 1.997 118 L HA -0.239 4.101 4.340 0.000 0.000 0.216 118 L C 2.486 179.429 176.870 0.122 0.000 1.074 118 L CA 1.747 56.669 54.840 0.136 0.000 0.763 118 L CB -0.592 41.518 42.059 0.086 0.000 0.890 118 L HN 0.162 nan 8.230 nan 0.000 0.434 119 K N -1.052 119.408 120.400 0.101 0.000 2.032 119 K HA -0.180 4.140 4.320 0.000 0.000 0.209 119 K C 2.034 178.693 176.600 0.097 0.000 1.048 119 K CA 1.332 57.665 56.287 0.077 0.000 0.927 119 K CB -0.171 32.355 32.500 0.043 0.000 0.712 119 K HN 0.279 nan 8.250 nan 0.000 0.441 120 E N 0.933 121.201 120.200 0.114 0.000 2.077 120 E HA -0.160 4.190 4.350 0.000 0.000 0.193 120 E C 2.164 178.942 176.600 0.296 0.000 0.989 120 E CA 1.057 57.538 56.400 0.136 0.000 0.800 120 E CB -0.208 29.493 29.700 0.001 0.000 0.746 120 E HN 0.299 nan 8.360 nan 0.000 0.452 121 L N 0.550 121.985 121.223 0.354 0.000 2.027 121 L HA -0.148 4.192 4.340 0.000 0.000 0.206 121 L C 2.627 179.661 176.870 0.274 0.000 1.074 121 L CA 1.088 56.133 54.840 0.342 0.000 0.745 121 L CB -0.647 41.533 42.059 0.200 0.000 0.898 121 L HN 0.056 nan 8.230 nan 0.000 0.433 122 A N 0.251 123.164 122.820 0.154 0.000 1.903 122 A HA -0.311 4.009 4.320 0.000 0.000 0.219 122 A C 1.914 179.592 177.584 0.157 0.000 1.191 122 A CA 2.439 54.549 52.037 0.121 0.000 0.638 122 A CB -0.716 18.337 19.000 0.088 0.000 0.823 122 A HN 0.408 nan 8.150 nan 0.000 0.451 123 D N -0.589 119.897 120.400 0.144 0.000 2.078 123 D HA -0.144 4.496 4.640 0.000 0.000 0.193 123 D C 2.283 178.658 176.300 0.126 0.000 0.990 123 D CA 1.441 55.510 54.000 0.115 0.000 0.827 123 D CB -0.419 40.435 40.800 0.090 0.000 0.975 123 D HN 0.429 nan 8.370 nan 0.000 0.451 124 R N 0.043 120.642 120.500 0.164 0.000 2.091 124 R HA -0.169 4.171 4.340 0.000 0.000 0.238 124 R C 2.424 178.759 176.300 0.058 0.000 1.136 124 R CA 0.884 57.052 56.100 0.115 0.000 0.959 124 R CB -1.152 29.238 30.300 0.151 0.000 0.856 124 R HN 0.355 nan 8.270 nan 0.000 0.437 125 Y N 1.476 121.775 120.300 -0.001 0.000 2.181 125 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 125 Y C 2.766 178.634 175.900 -0.054 0.000 1.146 125 Y CA 1.385 59.456 58.100 -0.048 0.000 1.164 125 Y CB -0.660 37.784 38.460 -0.028 0.000 0.982 125 Y HN 0.152 nan 8.280 nan 0.000 0.515 126 A N -0.074 122.828 122.820 0.137 0.000 1.883 126 A HA -0.222 4.098 4.320 0.000 0.000 0.217 126 A C 2.144 179.738 177.584 0.018 0.000 1.186 126 A CA 2.046 54.124 52.037 0.068 0.000 0.624 126 A CB -1.067 17.975 19.000 0.071 0.000 0.822 126 A HN 0.366 nan 8.150 nan 0.000 0.444 127 I N -0.309 120.268 120.570 0.012 0.000 2.099 127 I HA -0.231 3.939 4.170 0.000 0.000 0.239 127 I C 2.501 178.592 176.117 -0.042 0.000 1.066 127 I CA 1.474 62.769 61.300 -0.009 0.000 1.324 127 I CB -0.620 37.377 38.000 -0.005 0.000 1.037 127 I HN 0.156 nan 8.210 nan 0.000 0.401 128 V N 0.615 120.469 119.914 -0.100 0.000 2.295 128 V HA -0.296 3.824 4.120 0.000 0.000 0.246 128 V C 2.642 178.654 176.094 -0.137 0.000 1.049 128 V CA 1.840 64.040 62.300 -0.167 0.000 1.024 128 V CB -1.485 30.105 31.823 -0.387 0.000 0.648 128 V HN 0.513 nan 8.190 nan 0.000 0.447 129 A N 0.866 123.609 122.820 -0.128 0.000 1.865 129 A HA -0.264 4.056 4.320 0.000 0.000 0.217 129 A C 2.096 179.648 177.584 -0.052 0.000 1.191 129 A CA 2.281 54.262 52.037 -0.093 0.000 0.623 129 A CB -0.792 18.177 19.000 -0.051 0.000 0.826 129 A HN 0.602 nan 8.150 nan 0.000 0.444 130 N N 0.179 118.860 118.700 -0.032 0.000 2.120 130 N HA -0.159 4.581 4.740 0.000 0.000 0.188 130 N C 1.524 177.024 175.510 -0.016 0.000 1.024 130 N CA 1.584 54.622 53.050 -0.020 0.000 0.852 130 N CB -0.554 37.928 38.487 -0.009 0.000 1.003 130 N HN 0.611 nan 8.380 nan 0.000 0.424 131 D N 0.977 121.369 120.400 -0.013 0.000 2.084 131 D HA -0.101 4.539 4.640 0.000 0.000 0.194 131 D C 1.936 178.241 176.300 0.009 0.000 0.990 131 D CA 0.608 54.608 54.000 -0.001 0.000 0.826 131 D CB -0.381 40.422 40.800 0.005 0.000 0.971 131 D HN 0.003 nan 8.370 nan 0.000 0.453 132 V N 0.627 120.555 119.914 0.024 0.000 2.490 132 V HA -0.188 3.932 4.120 0.000 0.000 0.250 132 V C 2.649 178.743 176.094 -0.000 0.000 1.061 132 V CA 2.286 64.613 62.300 0.044 0.000 1.064 132 V CB -0.481 31.419 31.823 0.129 0.000 0.670 132 V HN 0.184 nan 8.190 nan 0.000 0.461 133 R N -0.248 120.241 120.500 -0.018 0.000 2.096 133 R HA -0.171 4.169 4.340 0.000 0.000 0.235 133 R C 2.341 178.625 176.300 -0.026 0.000 1.127 133 R CA 1.922 58.003 56.100 -0.032 0.000 0.968 133 R CB -0.190 30.087 30.300 -0.039 0.000 0.861 133 R HN 0.511 nan 8.270 nan 0.000 0.440 134 K N -0.317 120.073 120.400 -0.017 0.000 2.031 134 K HA 0.011 4.331 4.320 0.000 0.000 0.205 134 K C 2.099 178.690 176.600 -0.015 0.000 1.049 134 K CA 1.063 57.341 56.287 -0.015 0.000 0.939 134 K CB -0.129 32.365 32.500 -0.010 0.000 0.717 134 K HN 0.194 nan 8.250 nan 0.000 0.438 135 A N 1.806 124.619 122.820 -0.011 0.000 1.997 135 A HA -0.213 4.107 4.320 0.000 0.000 0.221 135 A C 2.066 179.637 177.584 -0.022 0.000 1.172 135 A CA 1.453 53.482 52.037 -0.013 0.000 0.645 135 A CB -0.868 18.126 19.000 -0.009 0.000 0.813 135 A HN 0.230 nan 8.150 nan 0.000 0.454 136 I N -0.544 120.011 120.570 -0.026 0.000 2.151 136 I HA -0.279 3.891 4.170 0.000 0.000 0.243 136 I C 2.690 178.791 176.117 -0.026 0.000 1.080 136 I CA 1.350 62.632 61.300 -0.031 0.000 1.339 136 I CB -0.791 37.188 38.000 -0.035 0.000 1.039 136 I HN 0.415 nan 8.210 nan 0.000 0.409 137 G N 1.237 110.024 108.800 -0.023 0.000 2.414 137 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 137 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 137 G C 1.377 176.266 174.900 -0.018 0.000 1.188 137 G CA 0.757 45.845 45.100 -0.020 0.000 0.783 137 G HN 0.642 nan 8.290 nan 0.000 0.537 138 E N 0.650 120.841 120.200 -0.016 0.000 2.516 138 E HA 0.311 4.661 4.350 0.000 0.000 0.199 138 E C 0.953 177.543 176.600 -0.016 0.000 1.069 138 E CA 0.222 56.614 56.400 -0.014 0.000 0.876 138 E CB -0.049 29.644 29.700 -0.012 0.000 0.843 138 E HN 0.285 nan 8.360 nan 0.000 0.530 139 A N 1.413 124.221 122.820 -0.020 0.000 2.310 139 A HA 0.249 4.569 4.320 0.000 0.000 0.300 139 A C 0.365 177.937 177.584 -0.021 0.000 1.269 139 A CA -0.687 51.336 52.037 -0.023 0.000 0.909 139 A CB 0.784 19.767 19.000 -0.028 0.000 1.144 139 A HN -0.013 nan 8.150 nan 0.000 0.540 140 K N 1.079 121.468 120.400 -0.019 0.000 2.186 140 K HA 0.003 4.323 4.320 0.000 0.000 0.202 140 K C 0.342 176.931 176.600 -0.018 0.000 1.052 140 K CA 0.809 57.086 56.287 -0.017 0.000 0.965 140 K CB 0.035 32.526 32.500 -0.014 0.000 0.746 140 K HN 0.781 nan 8.250 nan 0.000 0.457 141 D N 1.177 121.564 120.400 -0.021 0.000 2.346 141 D HA -0.029 4.611 4.640 0.000 0.000 0.260 141 D C 0.293 176.579 176.300 -0.024 0.000 1.252 141 D CA 0.144 54.131 54.000 -0.022 0.000 0.895 141 D CB 0.540 41.325 40.800 -0.025 0.000 1.097 141 D HN 0.007 nan 8.370 nan 0.000 0.489 142 D N 3.400 123.787 120.400 -0.021 0.000 2.126 142 D HA -0.212 4.428 4.640 0.000 0.000 0.190 142 D C 1.037 177.323 176.300 -0.024 0.000 1.001 142 D CA 1.257 55.245 54.000 -0.021 0.000 0.841 142 D CB 0.101 40.889 40.800 -0.019 0.000 0.949 142 D HN 0.569 nan 8.370 nan 0.000 0.446 143 D N 0.091 120.476 120.400 -0.024 0.000 2.106 143 D HA -0.118 4.522 4.640 0.000 0.000 0.191 143 D C 2.098 178.379 176.300 -0.030 0.000 0.997 143 D CA 1.378 55.363 54.000 -0.026 0.000 0.834 143 D CB -0.718 40.066 40.800 -0.027 0.000 0.956 143 D HN 0.179 nan 8.370 nan 0.000 0.448 144 T N 0.563 115.097 114.554 -0.034 0.000 2.833 144 T HA -0.105 4.245 4.350 0.000 0.000 0.269 144 T C 1.950 176.625 174.700 -0.042 0.000 1.054 144 T CA 1.383 63.459 62.100 -0.041 0.000 1.135 144 T CB -0.245 68.599 68.868 -0.040 0.000 0.869 144 T HN 0.221 nan 8.240 nan 0.000 0.466 145 A N 1.522 124.321 122.820 -0.035 0.000 1.898 145 A HA -0.120 4.200 4.320 0.000 0.000 0.216 145 A C 2.078 179.640 177.584 -0.037 0.000 1.181 145 A CA 1.987 54.003 52.037 -0.035 0.000 0.620 145 A CB -0.849 18.134 19.000 -0.029 0.000 0.819 145 A HN 0.521 nan 8.150 nan 0.000 0.442 146 D N -0.114 120.268 120.400 -0.031 0.000 2.104 146 D HA -0.157 4.483 4.640 0.000 0.000 0.194 146 D C 1.750 178.033 176.300 -0.029 0.000 0.994 146 D CA 1.611 55.594 54.000 -0.028 0.000 0.830 146 D CB -0.221 40.566 40.800 -0.022 0.000 0.959 146 D HN 0.470 nan 8.370 nan 0.000 0.452 147 I N 0.081 120.632 120.570 -0.032 0.000 2.151 147 I HA -0.291 3.879 4.170 0.000 0.000 0.243 147 I C 2.301 178.385 176.117 -0.054 0.000 1.080 147 I CA 0.906 62.187 61.300 -0.031 0.000 1.339 147 I CB -0.312 37.660 38.000 -0.046 0.000 1.039 147 I HN 0.187 nan 8.210 nan 0.000 0.409 148 L N -0.187 120.993 121.223 -0.071 0.000 2.141 148 L HA -0.164 4.176 4.340 0.000 0.000 0.209 148 L C 2.587 179.406 176.870 -0.084 0.000 1.094 148 L CA 1.296 56.083 54.840 -0.088 0.000 0.763 148 L CB -0.922 41.095 42.059 -0.069 0.000 0.908 148 L HN 0.258 nan 8.230 nan 0.000 0.437 149 T N 0.053 114.567 114.554 -0.066 0.000 2.708 149 T HA -0.167 4.183 4.350 0.000 0.000 0.266 149 T C 2.091 176.741 174.700 -0.084 0.000 1.037 149 T CA 1.336 63.397 62.100 -0.066 0.000 1.146 149 T CB -0.270 68.569 68.868 -0.048 0.000 0.865 149 T HN 0.436 nan 8.240 nan 0.000 0.435 150 A N 1.603 124.387 122.820 -0.061 0.000 1.883 150 A HA 0.113 4.433 4.320 0.000 0.000 0.217 150 A C 2.665 180.141 177.584 -0.180 0.000 1.186 150 A CA 1.958 53.975 52.037 -0.033 0.000 0.624 150 A CB -1.206 17.836 19.000 0.069 0.000 0.822 150 A HN 0.515 nan 8.150 nan 0.000 0.444 151 A N -0.842 121.784 122.820 -0.324 0.000 1.858 151 A HA -0.125 4.195 4.320 0.000 0.000 0.216 151 A C 2.511 179.856 177.584 -0.399 0.000 1.190 151 A CA 2.293 53.905 52.037 -0.708 0.000 0.617 151 A CB -1.151 17.623 19.000 -0.377 0.000 0.827 151 A HN 0.607 nan 8.150 nan 0.000 0.443 152 S N -0.778 114.799 115.700 -0.206 0.000 2.359 152 S HA -0.260 4.210 4.470 0.000 0.000 0.224 152 S C 2.195 176.666 174.600 -0.216 0.000 1.035 152 S CA 1.907 60.010 58.200 -0.161 0.000 1.018 152 S CB -0.382 62.757 63.200 -0.102 0.000 0.876 152 S HN 0.559 nan 8.310 nan 0.000 0.448 153 R N 0.659 121.039 120.500 -0.200 0.000 2.119 153 R HA -0.123 4.217 4.340 0.000 0.000 0.246 153 R C 1.871 177.998 176.300 -0.289 0.000 1.146 153 R CA 2.206 58.193 56.100 -0.188 0.000 0.962 153 R CB -0.415 29.809 30.300 -0.127 0.000 0.863 153 R HN 0.409 nan 8.270 nan 0.000 0.442 154 D N -0.500 119.653 120.400 -0.412 0.000 2.103 154 D HA -0.110 4.530 4.640 0.000 0.000 0.199 154 D C 1.800 177.401 176.300 -1.165 0.000 0.978 154 D CA 0.696 54.237 54.000 -0.766 0.000 0.829 154 D CB -0.104 40.313 40.800 -0.638 0.000 0.981 154 D HN 0.098 nan 8.370 nan 0.000 0.464 155 L N 1.261 122.039 121.223 -0.741 0.000 2.043 155 L HA -0.198 4.142 4.340 0.000 0.000 0.212 155 L C 1.726 178.414 176.870 -0.304 0.000 1.075 155 L CA 1.744 56.287 54.840 -0.495 0.000 0.752 155 L CB -1.010 40.868 42.059 -0.301 0.000 0.891 155 L HN 0.036 nan 8.230 nan 0.000 0.432 156 D N -0.562 119.687 120.400 -0.252 0.000 2.117 156 D HA -0.202 4.438 4.640 0.000 0.000 0.197 156 D C 2.197 178.454 176.300 -0.072 0.000 0.987 156 D CA 1.047 54.972 54.000 -0.125 0.000 0.829 156 D CB 0.004 40.733 40.800 -0.119 0.000 0.961 156 D HN 0.274 nan 8.370 nan 0.000 0.460 157 K N -0.072 120.221 120.400 -0.178 0.000 2.057 157 K HA -0.095 4.225 4.320 0.000 0.000 0.206 157 K C 2.167 178.725 176.600 -0.070 0.000 1.050 157 K CA 0.802 57.053 56.287 -0.060 0.000 0.935 157 K CB -0.218 32.179 32.500 -0.172 0.000 0.715 157 K HN 0.175 nan 8.250 nan 0.000 0.439 158 F N 0.719 120.430 119.950 -0.399 0.000 2.075 158 F HA -0.245 4.282 4.527 0.000 0.000 0.297 158 F C 2.370 177.920 175.800 -0.417 0.000 1.113 158 F CA 0.007 57.537 58.000 -0.784 0.000 1.218 158 F CB -0.321 38.049 39.000 -1.049 0.000 0.984 158 F HN 0.098 nan 8.300 nan 0.000 0.472 159 L N 0.584 121.817 121.223 0.016 0.000 1.990 159 L HA -0.269 4.071 4.340 0.000 0.000 0.213 159 L C 2.180 179.141 176.870 0.151 0.000 1.072 159 L CA 1.931 56.810 54.840 0.064 0.000 0.755 159 L CB -1.284 40.838 42.059 0.105 0.000 0.889 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 W N -0.288 121.023 121.300 0.018 0.000 2.318 160 W HA -0.288 4.372 4.660 0.000 0.000 0.313 160 W C 2.261 178.936 176.519 0.261 0.000 1.221 160 W CA 1.766 59.168 57.345 0.095 0.000 1.266 160 W CB -0.873 28.617 29.460 0.051 0.000 1.150 160 W HN 0.200 nan 8.180 nan 0.000 0.496 161 F N 0.500 120.309 119.950 -0.236 0.000 2.134 161 F HA -0.156 4.371 4.527 0.000 0.000 0.299 161 F C 2.388 178.094 175.800 -0.157 0.000 1.097 161 F CA 1.305 59.096 58.000 -0.349 0.000 1.264 161 F CB -1.340 37.631 39.000 -0.048 0.000 1.001 161 F HN -0.105 nan 8.300 nan 0.000 0.479 162 I N -0.285 120.361 120.570 0.127 0.000 2.142 162 I HA -0.291 3.879 4.170 0.000 0.000 0.240 162 I C 2.306 178.437 176.117 0.024 0.000 1.078 162 I CA 1.454 62.777 61.300 0.039 0.000 1.343 162 I CB -0.625 37.335 38.000 -0.067 0.000 1.046 162 I HN 0.121 nan 8.210 nan 0.000 0.405 163 E N 0.804 121.037 120.200 0.055 0.000 2.038 163 E HA -0.207 4.143 4.350 0.000 0.000 0.195 163 E C 2.249 178.879 176.600 0.049 0.000 1.000 163 E CA 1.781 58.225 56.400 0.073 0.000 0.803 163 E CB -0.141 29.638 29.700 0.132 0.000 0.750 163 E HN 0.354 nan 8.360 nan 0.000 0.448 164 S N 0.943 116.654 115.700 0.017 0.000 2.465 164 S HA -0.097 4.373 4.470 0.000 0.000 0.241 164 S C 1.378 175.939 174.600 -0.064 0.000 1.000 164 S CA 0.612 58.795 58.200 -0.028 0.000 0.964 164 S CB -0.142 62.953 63.200 -0.175 0.000 0.763 164 S HN 0.252 nan 8.310 nan 0.000 0.512 165 N N 0.621 119.280 118.700 -0.069 0.000 2.373 165 N HA 0.191 4.932 4.740 0.000 0.000 0.181 165 N C 0.072 175.570 175.510 -0.020 0.000 1.082 165 N CA 0.198 53.207 53.050 -0.068 0.000 0.885 165 N CB 0.235 38.668 38.487 -0.089 0.000 0.977 165 N HN 0.398 nan 8.380 nan 0.000 0.462 166 I N 3.059 123.631 120.570 0.004 0.000 2.436 166 I HA -0.012 4.158 4.170 0.000 0.000 0.289 166 I C 0.986 177.116 176.117 0.021 0.000 1.083 166 I CA -0.231 61.082 61.300 0.022 0.000 1.372 166 I CB 0.440 38.461 38.000 0.036 0.000 1.408 166 I HN 0.091 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440