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 1jre_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 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.492 38.487 0.008 0.000 1.341 14 L N 3.212 124.445 121.223 0.015 0.000 4.059 14 L HA -0.192 4.158 4.340 0.016 0.000 0.493 14 L C -0.060 176.831 176.870 0.034 0.000 1.078 14 L CA 0.413 55.264 54.840 0.019 0.000 0.633 14 L CB -0.279 41.793 42.059 0.021 0.000 0.912 14 L HN 0.326 nan 8.230 nan 0.000 0.936 15 L N 4.159 125.398 121.223 0.026 0.000 2.399 15 L HA 0.215 4.564 4.340 0.016 0.000 0.266 15 L C 0.147 177.055 176.870 0.063 0.000 1.114 15 L CA -0.096 54.772 54.840 0.047 0.000 0.804 15 L CB 0.761 42.834 42.059 0.023 0.000 1.146 15 L HN 0.392 nan 8.230 nan 0.000 0.451 16 Y N 1.432 121.730 120.300 -0.003 0.000 2.425 16 Y HA 0.315 4.875 4.550 0.016 0.000 0.331 16 Y C 0.278 176.176 175.900 -0.004 0.000 1.157 16 Y CA 0.227 58.325 58.100 -0.003 0.000 1.372 16 Y CB 0.887 39.346 38.460 -0.003 0.000 1.253 16 Y HN 0.632 nan 8.280 nan 0.000 0.536 17 T N 5.947 119.874 114.554 -1.046 0.000 2.942 17 T HA 0.322 4.681 4.350 0.016 0.000 0.327 17 T C 0.058 174.264 174.700 -0.824 0.000 1.360 17 T CA -0.843 60.759 62.100 -0.830 0.000 1.055 17 T CB 0.967 69.631 68.868 -0.340 0.000 1.261 17 T HN 0.795 nan 8.240 nan 0.000 0.485 18 R N 1.952 122.130 120.500 -0.538 0.000 2.346 18 R HA 0.108 4.458 4.340 0.016 0.000 0.199 18 R C 0.816 177.031 176.300 -0.142 0.000 1.015 18 R CA -0.146 55.811 56.100 -0.239 0.000 1.058 18 R CB -0.110 30.130 30.300 -0.100 0.000 0.921 18 R HN 0.377 nan 8.270 nan 0.000 0.475 19 N N 1.678 120.277 118.700 -0.168 0.000 2.452 19 N HA -0.088 4.662 4.740 0.016 0.000 0.266 19 N C 0.110 175.581 175.510 -0.066 0.000 1.209 19 N CA 0.370 53.361 53.050 -0.099 0.000 0.929 19 N CB 1.076 39.504 38.487 -0.097 0.000 1.063 19 N HN -0.010 nan 8.380 nan 0.000 0.472 20 D N 2.090 122.466 120.400 -0.040 0.000 2.265 20 D HA -0.090 4.560 4.640 0.016 0.000 0.208 20 D C 0.292 176.582 176.300 -0.018 0.000 0.977 20 D CA 0.631 54.618 54.000 -0.021 0.000 0.871 20 D CB 0.258 41.049 40.800 -0.016 0.000 0.925 20 D HN 0.296 nan 8.370 nan 0.000 0.485 21 V N 1.258 121.158 119.914 -0.024 0.000 2.720 21 V HA -0.067 4.062 4.120 0.016 0.000 0.307 21 V C 0.817 176.904 176.094 -0.012 0.000 1.071 21 V CA -0.071 62.217 62.300 -0.019 0.000 1.199 21 V CB 0.728 32.537 31.823 -0.024 0.000 0.900 21 V HN 0.269 nan 8.190 nan 0.000 0.494 22 S N 2.475 118.170 115.700 -0.007 0.000 2.562 22 S HA 0.048 4.527 4.470 0.016 0.000 0.281 22 S C 0.697 175.296 174.600 -0.001 0.000 1.333 22 S CA -0.349 57.850 58.200 -0.001 0.000 1.052 22 S CB 0.617 63.816 63.200 -0.001 0.000 0.884 22 S HN 0.734 nan 8.310 nan 0.000 0.506 23 D N 2.192 122.596 120.400 0.005 0.000 2.190 23 D HA -0.131 4.519 4.640 0.016 0.000 0.200 23 D C 1.963 178.264 176.300 0.002 0.000 0.992 23 D CA 1.705 55.709 54.000 0.006 0.000 0.854 23 D CB -0.301 40.507 40.800 0.014 0.000 0.936 23 D HN 0.598 nan 8.370 nan 0.000 0.462 24 S N 0.040 115.741 115.700 0.001 0.000 2.344 24 S HA -0.244 4.236 4.470 0.016 0.000 0.217 24 S C 1.965 176.563 174.600 -0.004 0.000 1.033 24 S CA 1.551 59.750 58.200 -0.001 0.000 1.017 24 S CB -0.253 62.946 63.200 -0.001 0.000 0.941 24 S HN 0.126 nan 8.310 nan 0.000 0.430 25 E N 1.043 121.239 120.200 -0.006 0.000 2.085 25 E HA -0.134 4.225 4.350 0.016 0.000 0.194 25 E C 2.060 178.653 176.600 -0.012 0.000 0.994 25 E CA 1.598 57.993 56.400 -0.010 0.000 0.801 25 E CB -0.246 29.447 29.700 -0.011 0.000 0.743 25 E HN 0.579 nan 8.360 nan 0.000 0.453 26 K N 0.242 120.635 120.400 -0.012 0.000 1.987 26 K HA -0.195 4.134 4.320 0.016 0.000 0.216 26 K C 2.261 178.853 176.600 -0.013 0.000 1.051 26 K CA 1.967 58.245 56.287 -0.015 0.000 0.942 26 K CB -0.234 32.257 32.500 -0.015 0.000 0.722 26 K HN 0.048 nan 8.250 nan 0.000 0.444 27 K N 0.387 120.783 120.400 -0.008 0.000 2.113 27 K HA -0.179 4.151 4.320 0.016 0.000 0.208 27 K C 2.232 178.827 176.600 -0.008 0.000 1.047 27 K CA 1.362 57.646 56.287 -0.006 0.000 0.928 27 K CB -0.207 32.291 32.500 -0.002 0.000 0.716 27 K HN 0.200 nan 8.250 nan 0.000 0.446 28 A N 0.989 123.804 122.820 -0.009 0.000 1.858 28 A HA -0.156 4.174 4.320 0.016 0.000 0.216 28 A C 2.285 179.861 177.584 -0.013 0.000 1.190 28 A CA 2.066 54.097 52.037 -0.010 0.000 0.617 28 A CB -0.996 17.998 19.000 -0.009 0.000 0.827 28 A HN 0.252 nan 8.150 nan 0.000 0.443 29 T N -0.075 114.469 114.554 -0.016 0.000 2.708 29 T HA -0.131 4.229 4.350 0.016 0.000 0.266 29 T C 1.871 176.557 174.700 -0.023 0.000 1.037 29 T CA 1.630 63.717 62.100 -0.022 0.000 1.146 29 T CB -0.582 68.271 68.868 -0.025 0.000 0.865 29 T HN 0.139 nan 8.240 nan 0.000 0.435 30 V N 1.763 121.665 119.914 -0.021 0.000 2.453 30 V HA -0.177 3.953 4.120 0.016 0.000 0.252 30 V C 2.655 178.739 176.094 -0.017 0.000 1.068 30 V CA 1.711 63.998 62.300 -0.020 0.000 1.070 30 V CB -0.545 31.269 31.823 -0.016 0.000 0.664 30 V HN 0.475 nan 8.190 nan 0.000 0.461 31 E N 0.007 120.199 120.200 -0.013 0.000 2.076 31 E HA -0.153 4.206 4.350 0.016 0.000 0.190 31 E C 2.136 178.729 176.600 -0.011 0.000 0.979 31 E CA 0.963 57.358 56.400 -0.009 0.000 0.807 31 E CB -0.094 29.602 29.700 -0.006 0.000 0.761 31 E HN 0.484 nan 8.360 nan 0.000 0.454 32 L N 0.856 122.070 121.223 -0.014 0.000 2.046 32 L HA -0.150 4.200 4.340 0.016 0.000 0.208 32 L C 2.207 179.063 176.870 -0.024 0.000 1.077 32 L CA 1.294 56.124 54.840 -0.016 0.000 0.747 32 L CB -0.755 41.292 42.059 -0.019 0.000 0.896 32 L HN 0.110 nan 8.230 nan 0.000 0.432 33 L N 0.091 121.293 121.223 -0.034 0.000 2.005 33 L HA -0.154 4.196 4.340 0.016 0.000 0.207 33 L C 2.418 179.262 176.870 -0.045 0.000 1.072 33 L CA 1.540 56.348 54.840 -0.053 0.000 0.744 33 L CB -1.499 40.526 42.059 -0.057 0.000 0.895 33 L HN 0.375 nan 8.230 nan 0.000 0.433 34 N N -0.504 118.180 118.700 -0.027 0.000 2.272 34 N HA -0.188 4.561 4.740 0.016 0.000 0.185 34 N C 1.975 177.485 175.510 0.000 0.000 1.014 34 N CA 0.845 53.886 53.050 -0.015 0.000 0.870 34 N CB -0.083 38.400 38.487 -0.008 0.000 0.975 34 N HN 0.338 nan 8.380 nan 0.000 0.433 35 R N 0.659 121.160 120.500 0.003 0.000 2.073 35 R HA -0.054 4.295 4.340 0.016 0.000 0.234 35 R C 2.094 178.421 176.300 0.045 0.000 1.134 35 R CA 1.087 57.198 56.100 0.019 0.000 0.952 35 R CB 0.032 30.341 30.300 0.015 0.000 0.850 35 R HN 0.264 nan 8.270 nan 0.000 0.433 36 Q N 0.037 119.858 119.800 0.035 0.000 2.046 36 Q HA -0.106 4.244 4.340 0.016 0.000 0.200 36 Q C 2.304 178.367 176.000 0.105 0.000 0.975 36 Q CA 1.206 57.062 55.803 0.089 0.000 0.836 36 Q CB -0.439 28.269 28.738 -0.051 0.000 0.896 36 Q HN 0.197 nan 8.270 nan 0.000 0.428 37 V N 1.674 121.580 119.914 -0.013 0.000 2.282 37 V HA -0.279 3.851 4.120 0.016 0.000 0.249 37 V C 2.368 178.510 176.094 0.079 0.000 1.057 37 V CA 1.697 63.996 62.300 -0.003 0.000 1.032 37 V CB -0.605 31.203 31.823 -0.025 0.000 0.645 37 V HN 0.290 nan 8.190 nan 0.000 0.447 38 I N -0.679 119.931 120.570 0.067 0.000 2.252 38 I HA -0.291 3.888 4.170 0.016 0.000 0.245 38 I C 2.625 178.789 176.117 0.080 0.000 1.102 38 I CA 1.762 63.099 61.300 0.062 0.000 1.385 38 I CB -0.367 37.658 38.000 0.041 0.000 1.064 38 I HN 0.394 nan 8.210 nan 0.000 0.414 39 Q N 0.531 120.400 119.800 0.114 0.000 2.079 39 Q HA -0.191 4.159 4.340 0.016 0.000 0.200 39 Q C 2.201 178.236 176.000 0.059 0.000 0.974 39 Q CA 1.764 57.615 55.803 0.080 0.000 0.840 39 Q CB 0.024 28.823 28.738 0.103 0.000 0.898 39 Q HN 0.330 nan 8.270 nan 0.000 0.430 40 F N 0.327 120.244 119.950 -0.056 0.000 2.128 40 F HA -0.117 4.418 4.527 0.014 0.000 0.295 40 F C 2.061 177.831 175.800 -0.049 0.000 1.100 40 F CA 0.868 58.832 58.000 -0.059 0.000 1.260 40 F CB -0.298 38.687 39.000 -0.026 0.000 1.009 40 F HN 0.069 nan 8.300 nan 0.000 0.476 41 I N -0.011 120.661 120.570 0.169 0.000 2.118 41 I HA -0.353 3.827 4.170 0.016 0.000 0.241 41 I C 2.247 178.380 176.117 0.026 0.000 1.070 41 I CA 2.028 63.376 61.300 0.081 0.000 1.327 41 I CB -0.493 37.545 38.000 0.063 0.000 1.034 41 I HN 0.104 nan 8.210 nan 0.000 0.405 42 D N 0.805 121.213 120.400 0.014 0.000 2.117 42 D HA -0.194 4.455 4.640 0.016 0.000 0.197 42 D C 2.211 178.470 176.300 -0.067 0.000 0.987 42 D CA 0.979 54.970 54.000 -0.015 0.000 0.829 42 D CB -0.071 40.726 40.800 -0.005 0.000 0.961 42 D HN 0.134 nan 8.370 nan 0.000 0.460 43 L N 0.487 121.636 121.223 -0.123 0.000 2.079 43 L HA -0.164 4.186 4.340 0.016 0.000 0.210 43 L C 2.211 178.966 176.870 -0.192 0.000 1.081 43 L CA 2.147 56.844 54.840 -0.238 0.000 0.752 43 L CB -1.012 40.777 42.059 -0.450 0.000 0.896 43 L HN 0.233 nan 8.230 nan 0.000 0.433 44 S N -0.564 115.067 115.700 -0.114 0.000 2.371 44 S HA -0.168 4.312 4.470 0.016 0.000 0.224 44 S C 2.068 176.597 174.600 -0.117 0.000 1.029 44 S CA 0.795 58.949 58.200 -0.078 0.000 0.978 44 S CB -0.671 62.521 63.200 -0.012 0.000 0.833 44 S HN 0.465 nan 8.310 nan 0.000 0.466 45 L N 0.809 121.975 121.223 -0.095 0.000 2.042 45 L HA -0.048 4.302 4.340 0.016 0.000 0.210 45 L C 2.638 179.400 176.870 -0.180 0.000 1.076 45 L CA 1.379 56.154 54.840 -0.108 0.000 0.749 45 L CB -0.618 41.419 42.059 -0.037 0.000 0.893 45 L HN 0.331 nan 8.230 nan 0.000 0.432 46 I N -0.676 119.786 120.570 -0.180 0.000 2.179 46 I HA -0.288 3.891 4.170 0.016 0.000 0.242 46 I C 2.493 178.383 176.117 -0.378 0.000 1.088 46 I CA 1.583 62.702 61.300 -0.302 0.000 1.357 46 I CB -0.572 37.281 38.000 -0.245 0.000 1.051 46 I HN 0.248 nan 8.210 nan 0.000 0.409 47 T N 0.289 114.711 114.554 -0.222 0.000 2.737 47 T HA -0.263 4.096 4.350 0.016 0.000 0.269 47 T C 1.938 176.447 174.700 -0.319 0.000 1.040 47 T CA 1.549 63.553 62.100 -0.159 0.000 1.142 47 T CB -0.195 68.664 68.868 -0.015 0.000 0.861 47 T HN 0.272 nan 8.240 nan 0.000 0.456 48 K N 0.321 120.449 120.400 -0.452 0.000 2.103 48 K HA -0.084 4.246 4.320 0.016 0.000 0.204 48 K C 2.521 178.559 176.600 -0.938 0.000 1.052 48 K CA 0.881 56.686 56.287 -0.802 0.000 0.945 48 K CB -0.051 31.905 32.500 -0.908 0.000 0.722 48 K HN 0.113 nan 8.250 nan 0.000 0.443 49 Q N 0.632 120.094 119.800 -0.563 0.000 2.030 49 Q HA -0.148 4.202 4.340 0.016 0.000 0.204 49 Q C 1.725 177.658 176.000 -0.111 0.000 0.986 49 Q CA 2.299 57.979 55.803 -0.205 0.000 0.843 49 Q CB -0.418 28.242 28.738 -0.129 0.000 0.904 49 Q HN 0.345 nan 8.270 nan 0.000 0.420 50 A N -0.639 122.025 122.820 -0.261 0.000 1.898 50 A HA -0.217 4.113 4.320 0.016 0.000 0.216 50 A C 2.018 179.440 177.584 -0.270 0.000 1.181 50 A CA 1.813 53.675 52.037 -0.293 0.000 0.620 50 A CB -1.174 17.731 19.000 -0.158 0.000 0.819 50 A HN 0.725 nan 8.150 nan 0.000 0.442 51 H N -1.474 117.411 119.070 -0.310 0.000 2.319 51 H HA -0.227 4.336 4.556 0.012 0.000 0.297 51 H C 1.804 177.206 175.328 0.123 0.000 1.097 51 H CA 2.580 58.490 56.048 -0.230 0.000 1.285 51 H CB -0.250 29.221 29.762 -0.486 0.000 1.368 51 H HN 0.624 nan 8.280 nan 0.000 0.495 52 W N 0.593 121.891 121.300 -0.003 0.000 2.409 52 W HA 0.025 4.690 4.660 0.008 0.000 0.299 52 W C 1.156 177.703 176.519 0.047 0.000 1.203 52 W CA 0.667 58.018 57.345 0.010 0.000 1.298 52 W CB -0.679 28.821 29.460 0.066 0.000 1.127 52 W HN 0.330 nan 8.180 nan 0.000 0.528 53 N N 0.489 119.360 118.700 0.286 0.000 2.295 53 N HA 0.071 4.820 4.740 0.016 0.000 0.221 53 N C 0.268 175.923 175.510 0.242 0.000 1.129 53 N CA 0.221 53.436 53.050 0.276 0.000 0.836 53 N CB -0.138 38.571 38.487 0.370 0.000 1.040 53 N HN 0.227 nan 8.380 nan 0.000 0.494 54 M N -0.550 119.126 119.600 0.127 0.000 2.528 54 M HA 0.568 5.057 4.480 0.016 0.000 0.318 54 M C -0.413 176.023 176.300 0.227 0.000 1.195 54 M CA -0.464 54.964 55.300 0.214 0.000 1.000 54 M CB 1.832 34.513 32.600 0.134 0.000 1.615 54 M HN -0.229 nan 8.290 nan 0.000 0.469 55 R N 0.296 120.912 120.500 0.193 0.000 2.734 55 R HA 0.885 5.235 4.340 0.016 0.000 0.271 55 R C -0.687 175.665 176.300 0.086 0.000 1.021 55 R CA -0.441 55.644 56.100 -0.026 0.000 0.893 55 R CB 2.222 32.462 30.300 -0.099 0.000 1.244 55 R HN 1.186 nan 8.270 nan 0.000 0.464 56 G N 0.216 109.035 108.800 0.030 0.000 2.362 56 G HA2 0.236 4.206 3.960 0.016 0.000 0.517 56 G HA3 0.236 4.206 3.960 0.016 0.000 0.517 56 G C -1.146 173.814 174.900 0.101 0.000 1.256 56 G CA -0.589 44.550 45.100 0.066 0.000 1.027 56 G HN 0.774 nan 8.290 nan 0.000 0.491 57 A N -0.184 122.681 122.820 0.075 0.000 2.540 57 A HA 0.497 4.826 4.320 0.016 0.000 0.239 57 A C 1.313 178.945 177.584 0.081 0.000 1.061 57 A CA 1.779 53.855 52.037 0.066 0.000 0.758 57 A CB -0.227 18.798 19.000 0.042 0.000 0.991 57 A HN 2.627 nan 8.150 nan 0.000 0.502 58 N N 0.064 118.804 118.700 0.065 0.000 2.741 58 N HA -0.250 4.499 4.740 0.016 0.000 0.250 58 N C -0.001 175.536 175.510 0.045 0.000 1.115 58 N CA 1.504 54.573 53.050 0.032 0.000 0.724 58 N CB -1.922 36.563 38.487 -0.003 0.000 1.090 58 N HN 0.795 nan 8.380 nan 0.000 0.558 59 F N 0.576 120.512 119.950 -0.022 0.000 2.014 59 F HA -0.110 4.425 4.527 0.013 0.000 0.295 59 F C 2.153 177.943 175.800 -0.016 0.000 1.145 59 F CA 1.893 59.879 58.000 -0.023 0.000 1.178 59 F CB -0.721 38.251 39.000 -0.047 0.000 0.972 59 F HN 0.172 nan 8.300 nan 0.000 0.476 60 I N 1.408 121.751 120.570 -0.378 0.000 2.113 60 I HA -0.354 3.825 4.170 0.016 0.000 0.242 60 I C 2.466 178.376 176.117 -0.344 0.000 1.057 60 I CA 1.976 62.988 61.300 -0.480 0.000 1.314 60 I CB -1.300 36.660 38.000 -0.066 0.000 1.022 60 I HN 0.345 nan 8.210 nan 0.000 0.408 61 A N -0.698 121.992 122.820 -0.216 0.000 1.908 61 A HA -0.175 4.154 4.320 0.016 0.000 0.218 61 A C 2.399 179.828 177.584 -0.257 0.000 1.181 61 A CA 2.327 54.241 52.037 -0.205 0.000 0.627 61 A CB -1.296 17.605 19.000 -0.165 0.000 0.818 61 A HN 0.365 nan 8.150 nan 0.000 0.445 62 V N -0.604 119.161 119.914 -0.249 0.000 2.358 62 V HA -0.256 3.874 4.120 0.016 0.000 0.246 62 V C 2.440 178.370 176.094 -0.273 0.000 1.047 62 V CA 2.434 64.586 62.300 -0.246 0.000 1.035 62 V CB -1.007 30.728 31.823 -0.146 0.000 0.658 62 V HN 0.859 nan 8.190 nan 0.000 0.452 63 H N 0.931 119.722 119.070 -0.465 0.000 2.319 63 H HA -0.215 4.349 4.556 0.014 0.000 0.297 63 H C 2.253 177.477 175.328 -0.173 0.000 1.097 63 H CA 2.507 58.304 56.048 -0.418 0.000 1.285 63 H CB 0.010 29.178 29.762 -0.989 0.000 1.368 63 H HN 0.546 nan 8.280 nan 0.000 0.495 64 E N -0.363 119.685 120.200 -0.253 0.000 2.107 64 E HA -0.137 4.223 4.350 0.016 0.000 0.191 64 E C 2.367 178.726 176.600 -0.402 0.000 0.982 64 E CA 0.800 57.034 56.400 -0.276 0.000 0.809 64 E CB -0.097 29.500 29.700 -0.171 0.000 0.756 64 E HN 0.548 nan 8.360 nan 0.000 0.459 65 M N 0.970 120.294 119.600 -0.461 0.000 2.108 65 M HA -0.190 4.299 4.480 0.016 0.000 0.261 65 M C 2.024 177.684 176.300 -1.068 0.000 1.066 65 M CA 1.478 56.364 55.300 -0.691 0.000 1.107 65 M CB 0.004 32.210 32.600 -0.656 0.000 1.356 65 M HN 0.116 nan 8.290 nan 0.000 0.406 66 L N -0.326 120.404 121.223 -0.822 0.000 2.083 66 L HA -0.256 4.093 4.340 0.016 0.000 0.209 66 L C 2.364 178.831 176.870 -0.672 0.000 1.083 66 L CA 1.381 55.767 54.840 -0.756 0.000 0.752 66 L CB -1.146 40.663 42.059 -0.417 0.000 0.899 66 L HN 0.447 nan 8.230 nan 0.000 0.433 67 D N 0.405 120.387 120.400 -0.697 0.000 2.123 67 D HA -0.173 4.476 4.640 0.016 0.000 0.196 67 D C 2.026 178.085 176.300 -0.401 0.000 0.992 67 D CA 1.638 55.264 54.000 -0.623 0.000 0.833 67 D CB 0.111 40.582 40.800 -0.548 0.000 0.954 67 D HN 0.333 nan 8.370 nan 0.000 0.455 68 G N -0.084 108.467 108.800 -0.415 0.000 2.440 68 G HA2 -0.262 3.707 3.960 0.016 0.000 0.218 68 G HA3 -0.262 3.707 3.960 0.016 0.000 0.218 68 G C 1.487 176.297 174.900 -0.149 0.000 1.154 68 G CA 0.435 45.379 45.100 -0.259 0.000 0.767 68 G HN 0.209 nan 8.290 nan 0.000 0.552 69 F N 0.842 120.536 119.950 -0.426 0.000 2.134 69 F HA 0.045 4.581 4.527 0.016 0.000 0.299 69 F C 2.617 178.307 175.800 -0.183 0.000 1.097 69 F CA 0.832 58.476 58.000 -0.593 0.000 1.264 69 F CB -0.953 37.652 39.000 -0.658 0.000 1.001 69 F HN 0.094 nan 8.300 nan 0.000 0.479 70 R N 0.070 120.576 120.500 0.010 0.000 2.091 70 R HA -0.167 4.182 4.340 0.016 0.000 0.238 70 R C 2.077 178.400 176.300 0.038 0.000 1.136 70 R CA 2.102 58.199 56.100 -0.006 0.000 0.959 70 R CB -0.528 29.688 30.300 -0.140 0.000 0.856 70 R HN 0.215 nan 8.270 nan 0.000 0.437 71 T N 0.473 115.034 114.554 0.011 0.000 2.720 71 T HA -0.136 4.223 4.350 0.016 0.000 0.268 71 T C 1.763 176.516 174.700 0.088 0.000 1.037 71 T CA 1.482 63.600 62.100 0.030 0.000 1.144 71 T CB -0.255 68.616 68.868 0.006 0.000 0.864 71 T HN 0.467 nan 8.240 nan 0.000 0.444 72 A N 0.964 123.893 122.820 0.182 0.000 1.930 72 A HA 0.043 4.373 4.320 0.016 0.000 0.217 72 A C 2.177 179.956 177.584 0.325 0.000 1.175 72 A CA 0.987 53.180 52.037 0.260 0.000 0.627 72 A CB -0.701 18.647 19.000 0.580 0.000 0.815 72 A HN 0.324 nan 8.150 nan 0.000 0.443 73 L N 0.004 121.464 121.223 0.396 0.000 2.012 73 L HA -0.151 4.199 4.340 0.016 0.000 0.210 73 L C 2.384 179.447 176.870 0.323 0.000 1.073 73 L CA 1.665 56.766 54.840 0.434 0.000 0.748 73 L CB -0.722 41.504 42.059 0.278 0.000 0.891 73 L HN 0.419 nan 8.230 nan 0.000 0.431 74 I N -1.908 118.766 120.570 0.173 0.000 2.394 74 I HA -0.352 3.828 4.170 0.016 0.000 0.251 74 I C 2.748 178.896 176.117 0.052 0.000 1.136 74 I CA 0.973 62.333 61.300 0.100 0.000 1.425 74 I CB -0.425 37.608 38.000 0.055 0.000 1.079 74 I HN 0.443 nan 8.210 nan 0.000 0.425 75 C N 0.849 120.156 119.300 0.013 0.000 2.436 75 C HA -0.196 4.274 4.460 0.016 0.000 0.277 75 C C 2.953 177.892 174.990 -0.086 0.000 1.241 75 C CA 1.121 60.094 59.018 -0.075 0.000 1.721 75 C CB -1.107 26.534 27.740 -0.164 0.000 2.043 75 C HN 0.468 nan 8.230 nan 0.000 0.472 76 H N 0.459 119.541 119.070 0.019 0.000 2.290 76 H HA -0.128 4.438 4.556 0.017 0.000 0.298 76 H C 2.338 177.539 175.328 -0.211 0.000 1.087 76 H CA 2.021 58.020 56.048 -0.083 0.000 1.291 76 H CB -1.143 28.598 29.762 -0.036 0.000 1.369 76 H HN 0.587 nan 8.280 nan 0.000 0.492 77 L N 0.585 121.780 121.223 -0.046 0.000 1.991 77 L HA -0.285 4.064 4.340 0.016 0.000 0.221 77 L C 2.609 179.423 176.870 -0.093 0.000 1.079 77 L CA 2.064 56.822 54.840 -0.136 0.000 0.778 77 L CB -0.545 41.546 42.059 0.053 0.000 0.893 77 L HN 0.251 nan 8.230 nan 0.000 0.437 78 A N -1.161 121.636 122.820 -0.039 0.000 1.933 78 A HA -0.198 4.131 4.320 0.016 0.000 0.218 78 A C 2.185 179.740 177.584 -0.048 0.000 1.175 78 A CA 2.235 54.251 52.037 -0.035 0.000 0.628 78 A CB -1.057 17.930 19.000 -0.021 0.000 0.814 78 A HN 0.597 nan 8.150 nan 0.000 0.444 79 T N 0.045 114.567 114.554 -0.053 0.000 2.821 79 T HA -0.107 4.252 4.350 0.016 0.000 0.267 79 T C 1.919 176.579 174.700 -0.067 0.000 1.046 79 T CA 1.697 63.767 62.100 -0.049 0.000 1.139 79 T CB -0.284 68.565 68.868 -0.032 0.000 0.871 79 T HN 0.475 nan 8.240 nan 0.000 0.454 80 M N 0.878 120.415 119.600 -0.105 0.000 2.123 80 M HA 0.047 4.537 4.480 0.016 0.000 0.263 80 M C 2.919 179.165 176.300 -0.089 0.000 1.069 80 M CA 1.429 56.655 55.300 -0.123 0.000 1.133 80 M CB -0.506 31.964 32.600 -0.216 0.000 1.356 80 M HN 0.276 nan 8.290 nan 0.000 0.415 81 A N 0.464 123.236 122.820 -0.080 0.000 1.908 81 A HA -0.197 4.133 4.320 0.016 0.000 0.218 81 A C 1.923 179.482 177.584 -0.041 0.000 1.181 81 A CA 1.889 53.894 52.037 -0.052 0.000 0.627 81 A CB -0.752 18.224 19.000 -0.039 0.000 0.818 81 A HN 0.545 nan 8.150 nan 0.000 0.445 82 E N -1.267 118.909 120.200 -0.041 0.000 2.208 82 E HA -0.164 4.195 4.350 0.016 0.000 0.193 82 E C 2.222 178.800 176.600 -0.037 0.000 0.988 82 E CA 0.839 57.219 56.400 -0.034 0.000 0.828 82 E CB -0.037 29.644 29.700 -0.031 0.000 0.763 82 E HN 0.439 nan 8.360 nan 0.000 0.478 83 R N 1.187 121.661 120.500 -0.044 0.000 2.092 83 R HA -0.026 4.323 4.340 0.016 0.000 0.231 83 R C 1.869 178.145 176.300 -0.041 0.000 1.119 83 R CA 1.535 57.609 56.100 -0.043 0.000 0.970 83 R CB -0.651 29.620 30.300 -0.048 0.000 0.864 83 R HN 0.122 nan 8.270 nan 0.000 0.440 84 A N -0.186 122.610 122.820 -0.041 0.000 1.877 84 A HA -0.083 4.246 4.320 0.016 0.000 0.216 84 A C 2.290 179.855 177.584 -0.031 0.000 1.186 84 A CA 1.755 53.772 52.037 -0.035 0.000 0.620 84 A CB -0.740 18.240 19.000 -0.033 0.000 0.822 84 A HN 0.164 nan 8.150 nan 0.000 0.443 85 V N -0.139 119.757 119.914 -0.030 0.000 2.490 85 V HA -0.306 3.824 4.120 0.016 0.000 0.250 85 V C 2.570 178.643 176.094 -0.035 0.000 1.061 85 V CA 2.217 64.500 62.300 -0.028 0.000 1.064 85 V CB -0.907 30.902 31.823 -0.024 0.000 0.670 85 V HN 0.640 nan 8.190 nan 0.000 0.461 86 Q N -0.459 119.318 119.800 -0.039 0.000 2.167 86 Q HA -0.034 4.316 4.340 0.016 0.000 0.202 86 Q C 1.898 177.865 176.000 -0.054 0.000 0.970 86 Q CA 1.165 56.940 55.803 -0.047 0.000 0.855 86 Q CB -0.096 28.616 28.738 -0.043 0.000 0.911 86 Q HN 0.544 nan 8.270 nan 0.000 0.438 87 L N -1.047 120.148 121.223 -0.046 0.000 2.612 87 L HA 0.180 4.530 4.340 0.016 0.000 0.230 87 L C 1.014 177.859 176.870 -0.042 0.000 1.140 87 L CA 0.411 55.224 54.840 -0.045 0.000 0.896 87 L CB 0.062 42.099 42.059 -0.036 0.000 1.065 87 L HN 0.443 nan 8.230 nan 0.000 0.447 88 G N -0.611 108.164 108.800 -0.042 0.000 2.194 88 G HA2 -0.218 3.752 3.960 0.016 0.000 0.236 88 G HA3 -0.218 3.752 3.960 0.016 0.000 0.236 88 G C 0.600 175.490 174.900 -0.016 0.000 0.987 88 G CA -0.230 44.852 45.100 -0.031 0.000 0.635 88 G HN 0.496 nan 8.290 nan 0.000 0.520 89 G N -1.021 107.769 108.800 -0.017 0.000 2.535 89 G HA2 0.584 4.554 3.960 0.016 0.000 0.282 89 G HA3 0.584 4.554 3.960 0.016 0.000 0.282 89 G C -0.373 174.521 174.900 -0.010 0.000 1.350 89 G CA 0.198 45.291 45.100 -0.012 0.000 1.039 89 G HN 0.998 nan 8.290 nan 0.000 0.509 90 V N 0.559 120.469 119.914 -0.007 0.000 2.407 90 V HA 0.572 4.702 4.120 0.016 0.000 0.291 90 V C 0.537 176.627 176.094 -0.006 0.000 1.018 90 V CA -0.778 61.519 62.300 -0.005 0.000 0.842 90 V CB 0.984 32.807 31.823 0.000 0.000 0.996 90 V HN 1.039 nan 8.190 nan 0.000 0.426 91 A N 6.682 129.497 122.820 -0.009 0.000 2.450 91 A HA 0.684 5.013 4.320 0.016 0.000 0.255 91 A C -0.405 177.177 177.584 -0.003 0.000 1.096 91 A CA -0.056 51.975 52.037 -0.010 0.000 0.778 91 A CB 0.032 19.023 19.000 -0.015 0.000 1.031 91 A HN 0.813 nan 8.150 nan 0.000 0.494 92 L N 2.884 124.106 121.223 -0.001 0.000 2.280 92 L HA 0.619 4.969 4.340 0.016 0.000 0.287 92 L C 0.947 177.823 176.870 0.009 0.000 1.023 92 L CA -0.092 54.751 54.840 0.005 0.000 0.819 92 L CB 1.865 43.928 42.059 0.007 0.000 1.212 92 L HN 0.864 nan 8.230 nan 0.000 0.420 93 G N 0.625 109.433 108.800 0.012 0.000 4.908 93 G HA2 0.103 4.073 3.960 0.016 0.000 0.267 93 G HA3 0.103 4.073 3.960 0.016 0.000 0.267 93 G C 0.187 175.100 174.900 0.021 0.000 0.958 93 G CA -0.058 45.053 45.100 0.018 0.000 0.743 93 G HN 0.518 nan 8.290 nan 0.000 0.410 94 T N -2.983 111.583 114.554 0.020 0.000 2.904 94 T HA 0.353 4.712 4.350 0.016 0.000 0.290 94 T C 1.500 176.215 174.700 0.025 0.000 1.018 94 T CA 0.574 62.687 62.100 0.022 0.000 1.075 94 T CB 1.961 70.841 68.868 0.019 0.000 0.986 94 T HN -0.059 nan 8.240 nan 0.000 0.523 95 T N 1.272 115.842 114.554 0.028 0.000 2.685 95 T HA -0.218 4.141 4.350 0.016 0.000 0.268 95 T C 2.043 176.760 174.700 0.029 0.000 1.034 95 T CA 2.168 64.287 62.100 0.031 0.000 1.149 95 T CB -0.527 68.362 68.868 0.035 0.000 0.860 95 T HN 0.758 nan 8.240 nan 0.000 0.449 96 Q N 0.467 120.282 119.800 0.025 0.000 2.050 96 Q HA -0.051 4.299 4.340 0.016 0.000 0.202 96 Q C 2.467 178.480 176.000 0.022 0.000 0.980 96 Q CA 1.414 57.230 55.803 0.023 0.000 0.840 96 Q CB -1.272 27.478 28.738 0.020 0.000 0.898 96 Q HN 0.514 nan 8.270 nan 0.000 0.424 97 V N 1.687 121.613 119.914 0.020 0.000 2.407 97 V HA -0.215 3.915 4.120 0.016 0.000 0.248 97 V C 2.498 178.605 176.094 0.022 0.000 1.055 97 V CA 1.201 63.513 62.300 0.019 0.000 1.049 97 V CB -0.499 31.334 31.823 0.017 0.000 0.662 97 V HN 0.239 nan 8.190 nan 0.000 0.455 98 I N 0.712 121.297 120.570 0.025 0.000 2.163 98 I HA -0.199 3.980 4.170 0.016 0.000 0.240 98 I C 2.385 178.518 176.117 0.027 0.000 1.081 98 I CA 1.917 63.233 61.300 0.027 0.000 1.353 98 I CB -1.640 36.378 38.000 0.030 0.000 1.054 98 I HN 0.424 nan 8.210 nan 0.000 0.407 99 N N 1.325 120.042 118.700 0.028 0.000 2.018 99 N HA -0.236 4.513 4.740 0.016 0.000 0.196 99 N C 2.078 177.603 175.510 0.025 0.000 1.043 99 N CA 2.585 55.652 53.050 0.029 0.000 0.856 99 N CB -0.203 38.302 38.487 0.030 0.000 1.042 99 N HN 0.360 nan 8.380 nan 0.000 0.423 100 S N -1.007 114.707 115.700 0.022 0.000 2.419 100 S HA -0.063 4.416 4.470 0.016 0.000 0.233 100 S C 1.411 176.022 174.600 0.018 0.000 1.016 100 S CA 1.005 59.217 58.200 0.019 0.000 0.974 100 S CB -0.187 63.023 63.200 0.017 0.000 0.786 100 S HN 0.414 nan 8.310 nan 0.000 0.492 101 K N 0.634 121.046 120.400 0.019 0.000 2.402 101 K HA 0.191 4.521 4.320 0.016 0.000 0.204 101 K C 0.289 176.900 176.600 0.019 0.000 1.056 101 K CA 0.012 56.309 56.287 0.017 0.000 1.069 101 K CB 0.760 33.270 32.500 0.017 0.000 0.888 101 K HN 0.307 nan 8.250 nan 0.000 0.546 102 T N 2.872 117.438 114.554 0.021 0.000 2.888 102 T HA 0.076 4.436 4.350 0.016 0.000 0.301 102 T C -1.529 173.181 174.700 0.016 0.000 1.001 102 T CA -1.310 60.802 62.100 0.019 0.000 1.147 102 T CB 0.752 69.632 68.868 0.021 0.000 0.931 102 T HN 0.046 nan 8.240 nan 0.000 0.541 103 P HA 0.198 nan 4.420 nan 0.000 0.255 103 P C -0.068 177.237 177.300 0.009 0.000 1.248 103 P CA 0.092 63.197 63.100 0.009 0.000 0.807 103 P CB 0.233 31.936 31.700 0.005 0.000 1.150 104 L N 0.812 122.040 121.223 0.010 0.000 2.292 104 L HA 0.324 4.674 4.340 0.016 0.000 0.284 104 L C 0.898 177.792 176.870 0.039 0.000 1.065 104 L CA -0.908 53.944 54.840 0.019 0.000 0.806 104 L CB 1.138 43.202 42.059 0.008 0.000 1.175 104 L HN -0.147 nan 8.230 nan 0.000 0.431 105 K N 2.802 123.230 120.400 0.046 0.000 2.412 105 K HA 0.029 4.358 4.320 0.016 0.000 0.284 105 K C 0.349 176.992 176.600 0.073 0.000 1.046 105 K CA -0.123 56.192 56.287 0.047 0.000 0.999 105 K CB 0.685 33.204 32.500 0.032 0.000 0.941 105 K HN 0.593 nan 8.250 nan 0.000 0.474 106 S N 4.174 119.913 115.700 0.064 0.000 3.116 106 S HA -0.217 4.263 4.470 0.016 0.000 0.367 106 S C -0.466 174.202 174.600 0.113 0.000 1.202 106 S CA -0.035 58.218 58.200 0.087 0.000 1.018 106 S CB -0.161 63.074 63.200 0.058 0.000 0.726 106 S HN 0.469 nan 8.310 nan 0.000 0.506 107 Y N 7.491 127.812 120.300 0.034 0.000 2.425 107 Y HA 0.323 4.884 4.550 0.018 0.000 0.331 107 Y C -1.564 174.357 175.900 0.036 0.000 1.157 107 Y CA -1.816 56.309 58.100 0.042 0.000 1.372 107 Y CB 0.524 39.023 38.460 0.065 0.000 1.253 107 Y HN 0.540 nan 8.280 nan 0.000 0.536 108 P HA 0.016 nan 4.420 nan 0.000 0.267 108 P C -0.190 177.052 177.300 -0.098 0.000 1.205 108 P CA 0.343 63.298 63.100 -0.241 0.000 0.765 108 P CB 0.911 32.391 31.700 -0.366 0.000 0.828 109 L N 1.992 123.212 121.223 -0.006 0.000 2.628 109 L HA 0.097 4.446 4.340 0.016 0.000 0.229 109 L C 1.263 178.129 176.870 -0.007 0.000 1.137 109 L CA 0.310 55.189 54.840 0.065 0.000 0.909 109 L CB -0.370 41.745 42.059 0.093 0.000 1.137 109 L HN 0.412 nan 8.230 nan 0.000 0.470 110 D N 0.613 120.949 120.400 -0.107 0.000 2.469 110 D HA 0.066 4.716 4.640 0.016 0.000 0.213 110 D C 0.703 176.768 176.300 -0.392 0.000 1.135 110 D CA -0.188 53.714 54.000 -0.163 0.000 0.834 110 D CB 0.265 41.022 40.800 -0.071 0.000 1.009 110 D HN 0.374 nan 8.370 nan 0.000 0.507 111 I N -1.804 118.496 120.570 -0.451 0.000 2.612 111 I HA 0.351 4.530 4.170 0.016 0.000 0.295 111 I C 0.465 176.186 176.117 -0.660 0.000 1.011 111 I CA -0.544 60.447 61.300 -0.516 0.000 1.326 111 I CB 1.169 38.859 38.000 -0.517 0.000 1.427 111 I HN -0.226 nan 8.210 nan 0.000 0.537 112 H N 1.493 120.573 119.070 0.017 0.000 3.329 112 H HA 0.181 4.746 4.556 0.015 0.000 0.234 112 H C 0.212 175.680 175.328 0.233 0.000 0.957 112 H CA -0.244 55.922 56.048 0.196 0.000 1.066 112 H CB 0.066 29.893 29.762 0.109 0.000 1.435 112 H HN 0.656 nan 8.280 nan 0.000 0.513 113 N N 2.164 120.995 118.700 0.219 0.000 2.454 113 N HA -0.052 4.698 4.740 0.016 0.000 0.254 113 N C 1.428 177.085 175.510 0.245 0.000 1.228 113 N CA 0.169 53.329 53.050 0.184 0.000 0.900 113 N CB 1.713 40.257 38.487 0.096 0.000 1.089 113 N HN -0.146 nan 8.380 nan 0.000 0.449 114 V N 3.318 123.368 119.914 0.228 0.000 2.282 114 V HA -0.257 3.872 4.120 0.016 0.000 0.249 114 V C 2.404 178.604 176.094 0.176 0.000 1.057 114 V CA 1.617 64.052 62.300 0.226 0.000 1.032 114 V CB -0.458 31.466 31.823 0.168 0.000 0.645 114 V HN 0.680 nan 8.190 nan 0.000 0.447 115 Q N -0.467 119.402 119.800 0.116 0.000 2.124 115 Q HA -0.191 4.158 4.340 0.016 0.000 0.202 115 Q C 2.065 178.107 176.000 0.070 0.000 0.977 115 Q CA 1.572 57.423 55.803 0.080 0.000 0.850 115 Q CB -0.557 28.213 28.738 0.054 0.000 0.901 115 Q HN 0.669 nan 8.270 nan 0.000 0.429 116 D N -0.048 120.379 120.400 0.045 0.000 2.084 116 D HA -0.156 4.493 4.640 0.016 0.000 0.194 116 D C 1.904 178.197 176.300 -0.012 0.000 0.990 116 D CA 1.020 55.001 54.000 -0.031 0.000 0.826 116 D CB -0.284 40.441 40.800 -0.125 0.000 0.971 116 D HN 0.361 nan 8.370 nan 0.000 0.453 117 H N 0.158 119.286 119.070 0.096 0.000 2.319 117 H HA -0.095 4.471 4.556 0.018 0.000 0.299 117 H C 2.305 177.729 175.328 0.161 0.000 1.092 117 H CA 0.611 56.769 56.048 0.183 0.000 1.302 117 H CB -0.325 29.559 29.762 0.203 0.000 1.373 117 H HN 0.070 nan 8.280 nan 0.000 0.497 118 L N 1.446 122.806 121.223 0.228 0.000 1.990 118 L HA -0.212 4.138 4.340 0.016 0.000 0.213 118 L C 2.446 179.387 176.870 0.119 0.000 1.072 118 L CA 1.748 56.670 54.840 0.136 0.000 0.755 118 L CB -0.570 41.543 42.059 0.089 0.000 0.889 118 L HN 0.140 nan 8.230 nan 0.000 0.432 119 K N -1.114 119.343 120.400 0.096 0.000 2.026 119 K HA -0.231 4.098 4.320 0.016 0.000 0.208 119 K C 2.079 178.736 176.600 0.094 0.000 1.048 119 K CA 1.508 57.840 56.287 0.074 0.000 0.929 119 K CB -0.161 32.363 32.500 0.040 0.000 0.713 119 K HN 0.153 nan 8.250 nan 0.000 0.439 120 E N 1.165 121.427 120.200 0.102 0.000 2.085 120 E HA -0.131 4.228 4.350 0.016 0.000 0.194 120 E C 1.860 178.633 176.600 0.289 0.000 0.994 120 E CA 1.090 57.567 56.400 0.129 0.000 0.801 120 E CB -0.128 29.577 29.700 0.009 0.000 0.743 120 E HN 0.187 nan 8.360 nan 0.000 0.453 121 L N -0.475 120.949 121.223 0.335 0.000 2.056 121 L HA -0.141 4.208 4.340 0.016 0.000 0.207 121 L C 2.442 179.474 176.870 0.271 0.000 1.078 121 L CA 1.013 56.050 54.840 0.327 0.000 0.749 121 L CB -0.591 41.589 42.059 0.202 0.000 0.901 121 L HN 0.173 nan 8.230 nan 0.000 0.433 122 A N 0.160 123.075 122.820 0.159 0.000 1.892 122 A HA -0.281 4.048 4.320 0.016 0.000 0.218 122 A C 1.928 179.605 177.584 0.155 0.000 1.188 122 A CA 2.274 54.387 52.037 0.128 0.000 0.631 122 A CB -0.625 18.429 19.000 0.090 0.000 0.822 122 A HN 0.375 nan 8.150 nan 0.000 0.447 123 D N -0.617 119.865 120.400 0.137 0.000 2.092 123 D HA -0.135 4.515 4.640 0.016 0.000 0.193 123 D C 2.216 178.585 176.300 0.115 0.000 0.994 123 D CA 1.439 55.504 54.000 0.107 0.000 0.828 123 D CB -0.382 40.469 40.800 0.084 0.000 0.963 123 D HN 0.482 nan 8.370 nan 0.000 0.450 124 R N -0.748 119.843 120.500 0.152 0.000 2.115 124 R HA -0.099 4.251 4.340 0.016 0.000 0.230 124 R C 2.291 178.617 176.300 0.044 0.000 1.111 124 R CA 0.650 56.810 56.100 0.100 0.000 0.976 124 R CB -0.254 30.124 30.300 0.130 0.000 0.870 124 R HN 0.283 nan 8.270 nan 0.000 0.445 125 Y N 0.581 120.879 120.300 -0.003 0.000 2.220 125 Y HA -0.112 4.446 4.550 0.014 0.000 0.291 125 Y C 2.510 178.379 175.900 -0.052 0.000 1.129 125 Y CA 1.232 59.306 58.100 -0.044 0.000 1.161 125 Y CB -0.348 38.102 38.460 -0.017 0.000 0.997 125 Y HN 0.077 nan 8.280 nan 0.000 0.522 126 A N 0.251 123.151 122.820 0.133 0.000 1.883 126 A HA -0.201 4.129 4.320 0.016 0.000 0.217 126 A C 2.261 179.851 177.584 0.010 0.000 1.186 126 A CA 1.876 53.951 52.037 0.062 0.000 0.624 126 A CB -1.097 17.941 19.000 0.063 0.000 0.822 126 A HN 0.469 nan 8.150 nan 0.000 0.444 127 I N -0.426 120.145 120.570 0.003 0.000 2.091 127 I HA -0.281 3.899 4.170 0.016 0.000 0.239 127 I C 2.418 178.502 176.117 -0.055 0.000 1.061 127 I CA 1.738 63.026 61.300 -0.020 0.000 1.317 127 I CB -0.493 37.497 38.000 -0.016 0.000 1.031 127 I HN 0.189 nan 8.210 nan 0.000 0.401 128 V N 0.988 120.833 119.914 -0.116 0.000 2.295 128 V HA -0.316 3.813 4.120 0.016 0.000 0.246 128 V C 2.675 178.674 176.094 -0.158 0.000 1.049 128 V CA 1.987 64.174 62.300 -0.189 0.000 1.024 128 V CB -1.209 30.372 31.823 -0.403 0.000 0.648 128 V HN 0.525 nan 8.190 nan 0.000 0.447 129 A N 0.885 123.621 122.820 -0.139 0.000 1.849 129 A HA -0.285 4.044 4.320 0.016 0.000 0.217 129 A C 2.098 179.646 177.584 -0.059 0.000 1.202 129 A CA 2.341 54.320 52.037 -0.097 0.000 0.629 129 A CB -0.898 18.076 19.000 -0.045 0.000 0.834 129 A HN 0.599 nan 8.150 nan 0.000 0.447 130 N N 0.213 118.890 118.700 -0.038 0.000 2.104 130 N HA -0.183 4.566 4.740 0.016 0.000 0.190 130 N C 1.538 177.034 175.510 -0.023 0.000 1.024 130 N CA 1.647 54.681 53.050 -0.026 0.000 0.853 130 N CB -0.599 37.879 38.487 -0.015 0.000 1.008 130 N HN 0.625 nan 8.380 nan 0.000 0.424 131 D N 1.026 121.413 120.400 -0.022 0.000 2.087 131 D HA -0.111 4.538 4.640 0.016 0.000 0.192 131 D C 1.947 178.248 176.300 0.002 0.000 0.993 131 D CA 0.703 54.698 54.000 -0.008 0.000 0.828 131 D CB -0.447 40.350 40.800 -0.005 0.000 0.968 131 D HN 0.009 nan 8.370 nan 0.000 0.448 132 V N 0.692 120.615 119.914 0.015 0.000 2.469 132 V HA -0.198 3.932 4.120 0.016 0.000 0.251 132 V C 2.647 178.739 176.094 -0.003 0.000 1.064 132 V CA 2.282 64.605 62.300 0.038 0.000 1.066 132 V CB -0.490 31.405 31.823 0.120 0.000 0.667 132 V HN 0.195 nan 8.190 nan 0.000 0.461 133 R N -0.623 119.864 120.500 -0.022 0.000 2.115 133 R HA -0.175 4.175 4.340 0.016 0.000 0.230 133 R C 2.271 178.554 176.300 -0.028 0.000 1.111 133 R CA 1.621 57.700 56.100 -0.035 0.000 0.976 133 R CB -0.121 30.153 30.300 -0.043 0.000 0.870 133 R HN 0.358 nan 8.270 nan 0.000 0.445 134 K N 0.149 120.538 120.400 -0.020 0.000 2.031 134 K HA 0.093 4.423 4.320 0.016 0.000 0.205 134 K C 1.780 178.371 176.600 -0.015 0.000 1.049 134 K CA 1.396 57.673 56.287 -0.017 0.000 0.939 134 K CB -0.334 32.158 32.500 -0.012 0.000 0.717 134 K HN 0.234 nan 8.250 nan 0.000 0.438 135 A N 0.846 123.659 122.820 -0.011 0.000 2.084 135 A HA -0.191 4.138 4.320 0.016 0.000 0.221 135 A C 2.037 179.609 177.584 -0.020 0.000 1.161 135 A CA 1.439 53.469 52.037 -0.012 0.000 0.653 135 A CB -0.879 18.117 19.000 -0.006 0.000 0.802 135 A HN 0.285 nan 8.150 nan 0.000 0.457 136 I N -0.561 119.994 120.570 -0.025 0.000 2.099 136 I HA -0.234 3.946 4.170 0.016 0.000 0.239 136 I C 2.705 178.806 176.117 -0.026 0.000 1.066 136 I CA 1.430 62.712 61.300 -0.030 0.000 1.324 136 I CB -0.790 37.189 38.000 -0.035 0.000 1.037 136 I HN 0.398 nan 8.210 nan 0.000 0.401 137 G N -0.311 108.475 108.800 -0.023 0.000 2.471 137 G HA2 -0.237 3.732 3.960 0.016 0.000 0.219 137 G HA3 -0.237 3.732 3.960 0.016 0.000 0.219 137 G C 1.531 176.421 174.900 -0.018 0.000 1.125 137 G CA 0.473 45.561 45.100 -0.020 0.000 0.775 137 G HN 0.468 nan 8.290 nan 0.000 0.548 138 E N 0.177 120.367 120.200 -0.017 0.000 2.371 138 E HA 0.284 4.643 4.350 0.016 0.000 0.194 138 E C 1.306 177.896 176.600 -0.016 0.000 1.012 138 E CA -0.044 56.347 56.400 -0.015 0.000 0.860 138 E CB 0.022 29.714 29.700 -0.013 0.000 0.811 138 E HN 0.293 nan 8.360 nan 0.000 0.502 139 A N 1.356 124.164 122.820 -0.020 0.000 2.396 139 A HA 0.119 4.448 4.320 0.016 0.000 0.279 139 A C 0.534 178.106 177.584 -0.020 0.000 1.165 139 A CA -0.266 51.758 52.037 -0.022 0.000 0.824 139 A CB 0.377 19.360 19.000 -0.027 0.000 1.100 139 A HN 0.162 nan 8.150 nan 0.000 0.516 140 K N 1.519 121.908 120.400 -0.018 0.000 2.116 140 K HA -0.053 4.277 4.320 0.016 0.000 0.203 140 K C 0.165 176.754 176.600 -0.018 0.000 1.052 140 K CA 0.764 57.041 56.287 -0.017 0.000 0.952 140 K CB 0.037 32.528 32.500 -0.014 0.000 0.729 140 K HN 0.749 nan 8.250 nan 0.000 0.446 141 D N 1.830 122.218 120.400 -0.020 0.000 2.346 141 D HA -0.039 4.611 4.640 0.016 0.000 0.260 141 D C 0.397 176.683 176.300 -0.023 0.000 1.252 141 D CA 0.077 54.064 54.000 -0.022 0.000 0.895 141 D CB 0.567 41.353 40.800 -0.024 0.000 1.097 141 D HN 0.005 nan 8.370 nan 0.000 0.489 142 D N 3.416 123.803 120.400 -0.021 0.000 2.177 142 D HA -0.219 4.430 4.640 0.016 0.000 0.189 142 D C 1.070 177.356 176.300 -0.023 0.000 1.002 142 D CA 1.280 55.268 54.000 -0.021 0.000 0.845 142 D CB 0.063 40.852 40.800 -0.018 0.000 0.960 142 D HN 0.563 nan 8.370 nan 0.000 0.447 143 D N 0.030 120.416 120.400 -0.023 0.000 2.126 143 D HA -0.134 4.516 4.640 0.016 0.000 0.190 143 D C 2.076 178.359 176.300 -0.029 0.000 1.001 143 D CA 1.521 55.506 54.000 -0.025 0.000 0.841 143 D CB -0.746 40.039 40.800 -0.025 0.000 0.949 143 D HN 0.186 nan 8.370 nan 0.000 0.446 144 T N 0.361 114.896 114.554 -0.032 0.000 2.803 144 T HA -0.107 4.252 4.350 0.016 0.000 0.269 144 T C 1.911 176.587 174.700 -0.041 0.000 1.052 144 T CA 1.377 63.453 62.100 -0.039 0.000 1.136 144 T CB -0.234 68.611 68.868 -0.038 0.000 0.864 144 T HN 0.236 nan 8.240 nan 0.000 0.467 145 A N 1.337 124.136 122.820 -0.034 0.000 1.929 145 A HA -0.083 4.247 4.320 0.016 0.000 0.216 145 A C 2.072 179.634 177.584 -0.036 0.000 1.176 145 A CA 1.828 53.844 52.037 -0.035 0.000 0.628 145 A CB -0.672 18.311 19.000 -0.029 0.000 0.816 145 A HN 0.503 nan 8.150 nan 0.000 0.444 146 D N -0.110 120.271 120.400 -0.031 0.000 2.117 146 D HA -0.117 4.533 4.640 0.016 0.000 0.198 146 D C 1.737 178.020 176.300 -0.028 0.000 0.982 146 D CA 1.342 55.326 54.000 -0.027 0.000 0.828 146 D CB -0.192 40.596 40.800 -0.020 0.000 0.967 146 D HN 0.463 nan 8.370 nan 0.000 0.464 147 I N 0.081 120.632 120.570 -0.031 0.000 2.163 147 I HA -0.260 3.919 4.170 0.016 0.000 0.243 147 I C 2.268 178.348 176.117 -0.061 0.000 1.085 147 I CA 0.816 62.097 61.300 -0.032 0.000 1.347 147 I CB -0.234 37.739 38.000 -0.045 0.000 1.044 147 I HN 0.152 nan 8.210 nan 0.000 0.408 148 L N -0.195 120.983 121.223 -0.076 0.000 2.141 148 L HA -0.171 4.179 4.340 0.016 0.000 0.209 148 L C 2.566 179.382 176.870 -0.090 0.000 1.094 148 L CA 1.277 56.062 54.840 -0.092 0.000 0.763 148 L CB -0.880 41.138 42.059 -0.068 0.000 0.908 148 L HN 0.256 nan 8.230 nan 0.000 0.437 149 T N -0.057 114.455 114.554 -0.071 0.000 2.737 149 T HA -0.135 4.224 4.350 0.016 0.000 0.265 149 T C 2.084 176.730 174.700 -0.089 0.000 1.038 149 T CA 1.274 63.332 62.100 -0.070 0.000 1.144 149 T CB -0.215 68.624 68.868 -0.050 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.434 150 A N 1.718 124.499 122.820 -0.066 0.000 1.865 150 A HA 0.064 4.393 4.320 0.016 0.000 0.217 150 A C 2.676 180.135 177.584 -0.208 0.000 1.191 150 A CA 2.064 54.081 52.037 -0.033 0.000 0.623 150 A CB -1.289 17.759 19.000 0.079 0.000 0.826 150 A HN 0.509 nan 8.150 nan 0.000 0.444 151 A N -0.841 121.724 122.820 -0.426 0.000 1.908 151 A HA -0.140 4.190 4.320 0.016 0.000 0.218 151 A C 2.517 179.858 177.584 -0.405 0.000 1.181 151 A CA 2.400 53.912 52.037 -0.876 0.000 0.627 151 A CB -1.006 17.697 19.000 -0.494 0.000 0.818 151 A HN 0.659 nan 8.150 nan 0.000 0.445 152 S N -0.804 114.767 115.700 -0.215 0.000 2.368 152 S HA -0.209 4.270 4.470 0.016 0.000 0.224 152 S C 2.184 176.662 174.600 -0.204 0.000 1.029 152 S CA 1.612 59.717 58.200 -0.158 0.000 0.988 152 S CB -0.354 62.785 63.200 -0.102 0.000 0.838 152 S HN 0.571 nan 8.310 nan 0.000 0.462 153 R N 0.668 121.055 120.500 -0.189 0.000 2.117 153 R HA -0.101 4.249 4.340 0.016 0.000 0.243 153 R C 1.731 177.871 176.300 -0.266 0.000 1.143 153 R CA 2.035 58.029 56.100 -0.177 0.000 0.968 153 R CB -0.371 29.859 30.300 -0.116 0.000 0.863 153 R HN 0.385 nan 8.270 nan 0.000 0.444 154 D N -0.427 119.753 120.400 -0.366 0.000 2.149 154 D HA -0.075 4.575 4.640 0.016 0.000 0.201 154 D C 1.764 177.406 176.300 -1.096 0.000 0.972 154 D CA 0.863 54.448 54.000 -0.691 0.000 0.835 154 D CB 0.020 40.500 40.800 -0.533 0.000 0.966 154 D HN 0.171 nan 8.370 nan 0.000 0.476 155 L N 0.740 121.574 121.223 -0.648 0.000 2.093 155 L HA -0.148 4.202 4.340 0.016 0.000 0.208 155 L C 1.742 178.464 176.870 -0.246 0.000 1.085 155 L CA 1.139 55.727 54.840 -0.420 0.000 0.755 155 L CB -0.119 41.784 42.059 -0.259 0.000 0.904 155 L HN -0.102 nan 8.230 nan 0.000 0.435 156 D N -0.582 119.684 120.400 -0.222 0.000 2.178 156 D HA -0.179 4.471 4.640 0.016 0.000 0.202 156 D C 2.100 178.353 176.300 -0.080 0.000 0.974 156 D CA 0.844 54.773 54.000 -0.118 0.000 0.841 156 D CB -0.006 40.722 40.800 -0.121 0.000 0.953 156 D HN 0.235 nan 8.370 nan 0.000 0.478 157 K N -0.218 120.072 120.400 -0.183 0.000 2.057 157 K HA -0.113 4.216 4.320 0.016 0.000 0.206 157 K C 1.815 178.367 176.600 -0.079 0.000 1.050 157 K CA 0.768 56.992 56.287 -0.104 0.000 0.935 157 K CB -0.053 32.316 32.500 -0.217 0.000 0.715 157 K HN -0.057 nan 8.250 nan 0.000 0.439 158 F N 1.472 121.225 119.950 -0.328 0.000 2.075 158 F HA -0.175 4.362 4.527 0.017 0.000 0.297 158 F C 2.269 177.869 175.800 -0.334 0.000 1.113 158 F CA 0.580 58.204 58.000 -0.627 0.000 1.218 158 F CB -1.326 37.119 39.000 -0.925 0.000 0.984 158 F HN 0.058 nan 8.300 nan 0.000 0.472 159 L N -0.248 121.006 121.223 0.052 0.000 2.013 159 L HA -0.250 4.100 4.340 0.016 0.000 0.212 159 L C 2.309 179.271 176.870 0.153 0.000 1.073 159 L CA 1.941 56.829 54.840 0.080 0.000 0.753 159 L CB -1.191 40.931 42.059 0.105 0.000 0.890 159 L HN 0.341 nan 8.230 nan 0.000 0.432 160 W N 0.051 121.340 121.300 -0.019 0.000 2.333 160 W HA -0.270 4.400 4.660 0.017 0.000 0.316 160 W C 2.339 178.963 176.519 0.176 0.000 1.215 160 W CA 1.973 59.333 57.345 0.024 0.000 1.278 160 W CB -1.077 28.345 29.460 -0.064 0.000 1.154 160 W HN 0.218 nan 8.180 nan 0.000 0.486 161 F N 0.200 120.036 119.950 -0.190 0.000 2.126 161 F HA -0.285 4.250 4.527 0.015 0.000 0.299 161 F C 2.397 178.103 175.800 -0.156 0.000 1.096 161 F CA 1.410 59.203 58.000 -0.345 0.000 1.255 161 F CB -0.522 38.459 39.000 -0.032 0.000 0.997 161 F HN -0.147 nan 8.300 nan 0.000 0.479 162 I N 0.190 120.849 120.570 0.149 0.000 2.113 162 I HA -0.297 3.882 4.170 0.016 0.000 0.238 162 I C 2.228 178.369 176.117 0.040 0.000 1.070 162 I CA 1.522 62.854 61.300 0.054 0.000 1.332 162 I CB -0.597 37.379 38.000 -0.041 0.000 1.044 162 I HN 0.128 nan 8.210 nan 0.000 0.402 163 E N 0.538 120.779 120.200 0.070 0.000 2.118 163 E HA -0.196 4.163 4.350 0.016 0.000 0.195 163 E C 2.218 178.861 176.600 0.071 0.000 0.992 163 E CA 1.525 57.975 56.400 0.084 0.000 0.804 163 E CB -0.091 29.687 29.700 0.129 0.000 0.741 163 E HN 0.365 nan 8.360 nan 0.000 0.458 164 S N 0.774 116.501 115.700 0.045 0.000 2.507 164 S HA -0.030 4.449 4.470 0.016 0.000 0.235 164 S C 1.307 175.894 174.600 -0.021 0.000 0.988 164 S CA 0.404 58.612 58.200 0.012 0.000 0.944 164 S CB -0.020 63.119 63.200 -0.102 0.000 0.762 164 S HN 0.257 nan 8.310 nan 0.000 0.526 165 N N 0.782 119.464 118.700 -0.030 0.000 2.280 165 N HA 0.215 4.965 4.740 0.016 0.000 0.192 165 N C -0.083 175.425 175.510 -0.002 0.000 1.109 165 N CA 0.158 53.185 53.050 -0.038 0.000 0.855 165 N CB 0.333 38.781 38.487 -0.065 0.000 0.974 165 N HN 0.393 nan 8.380 nan 0.000 0.482 166 I N 2.076 122.657 120.570 0.018 0.000 2.396 166 I HA 0.029 4.208 4.170 0.016 0.000 0.289 166 I C 0.888 177.023 176.117 0.029 0.000 1.056 166 I CA -0.157 61.161 61.300 0.031 0.000 1.365 166 I CB 0.718 38.743 38.000 0.042 0.000 1.407 166 I HN -0.097 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.216 120.200 0.026 0.000 2.725 167 E HA 0.000 4.359 4.350 0.016 0.000 0.291 167 E CA 0.000 56.414 56.400 0.024 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440