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 2bkc_1_D DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.132 176.094 0.064 0.000 1.182 7 V CA 0.000 62.343 62.300 0.071 0.000 1.235 7 V CB 0.000 31.887 31.823 0.106 0.000 1.184 8 D N 2.782 123.220 120.400 0.062 0.000 2.478 8 D HA 0.419 5.061 4.640 0.003 0.000 0.274 8 D C 1.070 177.415 176.300 0.075 0.000 1.234 8 D CA 0.694 54.722 54.000 0.047 0.000 1.069 8 D CB 0.766 41.585 40.800 0.031 0.000 1.113 8 D HN 0.516 nan 8.370 nan 0.000 0.571 9 T N -0.625 113.959 114.554 0.050 0.000 2.746 9 T HA -0.114 4.238 4.350 0.003 0.000 0.267 9 T C 1.629 176.398 174.700 0.115 0.000 1.039 9 T CA 1.482 63.627 62.100 0.074 0.000 1.142 9 T CB -0.205 68.679 68.868 0.026 0.000 0.866 9 T HN 0.400 nan 8.240 nan 0.000 0.444 10 K N 1.082 121.521 120.400 0.064 0.000 2.057 10 K HA -0.091 4.231 4.320 0.003 0.000 0.207 10 K C 2.370 178.990 176.600 0.033 0.000 1.049 10 K CA 1.257 57.565 56.287 0.035 0.000 0.931 10 K CB -0.125 32.375 32.500 0.000 0.000 0.714 10 K HN 0.442 nan 8.250 nan 0.000 0.440 11 E N 0.192 120.431 120.200 0.065 0.000 2.106 11 E HA -0.174 4.178 4.350 0.003 0.000 0.192 11 E C 1.784 178.463 176.600 0.132 0.000 0.984 11 E CA 0.901 57.351 56.400 0.082 0.000 0.806 11 E CB -0.118 29.644 29.700 0.104 0.000 0.750 11 E HN 0.241 nan 8.360 nan 0.000 0.458 12 F N 0.961 120.939 119.950 0.047 0.000 2.113 12 F HA -0.179 4.350 4.527 0.003 0.000 0.297 12 F C 1.870 177.733 175.800 0.104 0.000 1.103 12 F CA 0.868 58.908 58.000 0.066 0.000 1.248 12 F CB -0.026 38.988 39.000 0.024 0.000 0.999 12 F HN -0.041 nan 8.300 nan 0.000 0.475 13 L N 0.912 122.200 121.223 0.108 0.000 2.017 13 L HA -0.219 4.122 4.340 0.003 0.000 0.208 13 L C 2.246 179.088 176.870 -0.047 0.000 1.073 13 L CA 1.541 56.395 54.840 0.023 0.000 0.745 13 L CB -1.667 40.440 42.059 0.079 0.000 0.894 13 L HN 0.177 nan 8.230 nan 0.000 0.432 14 N N -1.241 117.422 118.700 -0.061 0.000 2.069 14 N HA -0.245 4.497 4.740 0.003 0.000 0.191 14 N C 2.035 177.607 175.510 0.103 0.000 1.031 14 N CA 1.241 54.204 53.050 -0.146 0.000 0.852 14 N CB -0.287 37.898 38.487 -0.503 0.000 1.018 14 N HN 0.436 nan 8.380 nan 0.000 0.423 15 H N 0.549 119.648 119.070 0.048 0.000 2.321 15 H HA -0.117 4.441 4.556 0.003 0.000 0.295 15 H C 1.157 176.469 175.328 -0.027 0.000 1.102 15 H CA 1.619 57.706 56.048 0.064 0.000 1.266 15 H CB 0.349 30.062 29.762 -0.082 0.000 1.363 15 H HN 0.308 nan 8.280 nan 0.000 0.492 16 Q N 0.124 119.877 119.800 -0.077 0.000 2.311 16 Q HA -0.032 4.309 4.340 0.003 0.000 0.203 16 Q C 2.705 178.687 176.000 -0.030 0.000 0.954 16 Q CA 0.421 56.194 55.803 -0.050 0.000 0.885 16 Q CB -0.265 28.453 28.738 -0.033 0.000 0.963 16 Q HN 0.354 nan 8.270 nan 0.000 0.471 17 V N 1.421 121.332 119.914 -0.005 0.000 2.343 17 V HA -0.266 3.856 4.120 0.003 0.000 0.247 17 V C 2.376 178.394 176.094 -0.127 0.000 1.051 17 V CA 1.870 64.158 62.300 -0.020 0.000 1.036 17 V CB -1.013 30.857 31.823 0.078 0.000 0.654 17 V HN 0.331 nan 8.190 nan 0.000 0.451 18 A N 0.215 123.055 122.820 0.032 0.000 1.877 18 A HA -0.240 4.082 4.320 0.003 0.000 0.216 18 A C 2.069 179.542 177.584 -0.185 0.000 1.186 18 A CA 2.130 54.148 52.037 -0.031 0.000 0.620 18 A CB -0.736 18.298 19.000 0.057 0.000 0.822 18 A HN 0.570 nan 8.150 nan 0.000 0.443 19 N N -0.162 118.430 118.700 -0.181 0.000 2.104 19 N HA -0.115 4.627 4.740 0.003 0.000 0.190 19 N C 1.418 176.871 175.510 -0.094 0.000 1.024 19 N CA 1.183 54.148 53.050 -0.142 0.000 0.853 19 N CB -0.408 38.014 38.487 -0.107 0.000 1.008 19 N HN 0.286 nan 8.380 nan 0.000 0.424 20 L N 1.386 122.555 121.223 -0.089 0.000 2.156 20 L HA 0.039 4.381 4.340 0.003 0.000 0.208 20 L C 1.772 178.558 176.870 -0.140 0.000 1.095 20 L CA 1.158 55.978 54.840 -0.033 0.000 0.770 20 L CB -1.127 40.922 42.059 -0.016 0.000 0.914 20 L HN 0.246 nan 8.230 nan 0.000 0.439 21 N N -0.625 117.887 118.700 -0.313 0.000 2.188 21 N HA -0.110 4.632 4.740 0.003 0.000 0.184 21 N C 1.860 177.261 175.510 -0.180 0.000 1.018 21 N CA 1.099 53.918 53.050 -0.384 0.000 0.858 21 N CB 0.270 38.187 38.487 -0.950 0.000 0.989 21 N HN 0.154 nan 8.380 nan 0.000 0.426 22 V N 1.210 121.049 119.914 -0.125 0.000 2.343 22 V HA -0.196 3.925 4.120 0.003 0.000 0.247 22 V C 2.054 178.160 176.094 0.021 0.000 1.051 22 V CA 1.237 63.522 62.300 -0.025 0.000 1.036 22 V CB -0.627 31.184 31.823 -0.020 0.000 0.654 22 V HN 0.188 nan 8.190 nan 0.000 0.451 23 F N 1.204 121.042 119.950 -0.186 0.000 2.186 23 F HA -0.134 4.395 4.527 0.004 0.000 0.299 23 F C 2.445 178.104 175.800 -0.234 0.000 1.090 23 F CA 2.041 59.900 58.000 -0.236 0.000 1.307 23 F CB -0.901 37.906 39.000 -0.322 0.000 1.019 23 F HN 0.087 nan 8.300 nan 0.000 0.489 24 T N 0.104 114.486 114.554 -0.287 0.000 2.746 24 T HA -0.133 4.219 4.350 0.003 0.000 0.267 24 T C 2.238 176.840 174.700 -0.164 0.000 1.039 24 T CA 1.706 63.576 62.100 -0.383 0.000 1.142 24 T CB -0.474 68.176 68.868 -0.363 0.000 0.866 24 T HN 0.096 nan 8.240 nan 0.000 0.444 25 V N 1.448 121.332 119.914 -0.049 0.000 2.407 25 V HA -0.118 4.003 4.120 0.003 0.000 0.248 25 V C 2.432 178.490 176.094 -0.061 0.000 1.055 25 V CA 1.551 63.864 62.300 0.021 0.000 1.049 25 V CB -0.486 31.379 31.823 0.070 0.000 0.662 25 V HN 0.443 nan 8.190 nan 0.000 0.455 26 K N -0.011 120.344 120.400 -0.075 0.000 2.148 26 K HA -0.108 4.214 4.320 0.003 0.000 0.204 26 K C 2.076 178.566 176.600 -0.183 0.000 1.050 26 K CA 1.342 57.588 56.287 -0.068 0.000 0.942 26 K CB -0.159 32.359 32.500 0.030 0.000 0.724 26 K HN 0.427 nan 8.250 nan 0.000 0.446 27 I N 0.548 120.912 120.570 -0.343 0.000 2.226 27 I HA -0.286 3.886 4.170 0.003 0.000 0.245 27 I C 2.307 178.190 176.117 -0.390 0.000 1.100 27 I CA 1.032 62.078 61.300 -0.424 0.000 1.374 27 I CB -0.334 37.317 38.000 -0.582 0.000 1.057 27 I HN 0.264 nan 8.210 nan 0.000 0.413 28 H N 0.467 119.244 119.070 -0.488 0.000 2.353 28 H HA -0.229 4.328 4.556 0.003 0.000 0.300 28 H C 2.149 176.878 175.328 -0.998 0.000 1.090 28 H CA 1.803 57.255 56.048 -0.994 0.000 1.327 28 H CB -0.354 28.621 29.762 -1.311 0.000 1.383 28 H HN 0.470 nan 8.280 nan 0.000 0.508 29 Q N 0.470 120.052 119.800 -0.364 0.000 2.135 29 Q HA -0.111 4.231 4.340 0.003 0.000 0.204 29 Q C 2.144 178.140 176.000 -0.007 0.000 0.981 29 Q CA 1.487 57.264 55.803 -0.045 0.000 0.856 29 Q CB -0.118 28.666 28.738 0.077 0.000 0.902 29 Q HN 0.440 nan 8.270 nan 0.000 0.425 30 I N -0.027 120.487 120.570 -0.093 0.000 2.333 30 I HA -0.213 3.959 4.170 0.003 0.000 0.246 30 I C 2.420 178.522 176.117 -0.025 0.000 1.106 30 I CA 1.041 62.313 61.300 -0.047 0.000 1.411 30 I CB -0.393 37.550 38.000 -0.096 0.000 1.082 30 I HN 0.343 nan 8.210 nan 0.000 0.420 31 H N 0.592 119.520 119.070 -0.236 0.000 2.319 31 H HA -0.245 4.313 4.556 0.003 0.000 0.297 31 H C 1.859 177.161 175.328 -0.044 0.000 1.097 31 H CA 2.011 57.929 56.048 -0.217 0.000 1.285 31 H CB -0.170 29.407 29.762 -0.308 0.000 1.368 31 H HN 0.275 nan 8.280 nan 0.000 0.495 32 W N -0.429 120.763 121.300 -0.181 0.000 2.409 32 W HA -0.056 4.605 4.660 0.002 0.000 0.299 32 W C 1.771 178.033 176.519 -0.428 0.000 1.203 32 W CA 0.758 57.871 57.345 -0.387 0.000 1.298 32 W CB -1.237 27.945 29.460 -0.465 0.000 1.127 32 W HN 0.287 nan 8.180 nan 0.000 0.528 33 Y N -0.015 120.255 120.300 -0.049 0.000 2.457 33 Y HA 0.121 4.673 4.550 0.003 0.000 0.263 33 Y C 1.345 177.200 175.900 -0.075 0.000 1.164 33 Y CA -0.309 57.636 58.100 -0.258 0.000 1.274 33 Y CB -0.349 37.508 38.460 -1.005 0.000 1.097 33 Y HN -0.262 nan 8.280 nan 0.000 0.523 34 M N 0.301 119.990 119.600 0.147 0.000 2.217 34 M HA 0.457 4.938 4.480 0.003 0.000 0.354 34 M C -0.636 175.834 176.300 0.284 0.000 1.225 34 M CA 0.394 55.810 55.300 0.194 0.000 1.137 34 M CB 1.041 33.714 32.600 0.122 0.000 1.576 34 M HN -0.028 nan 8.290 nan 0.000 0.461 35 R N 1.648 122.286 120.500 0.230 0.000 2.836 35 R HA 0.906 5.247 4.340 0.003 0.000 0.269 35 R C -0.532 175.875 176.300 0.179 0.000 1.010 35 R CA -0.317 55.886 56.100 0.172 0.000 0.930 35 R CB 2.405 32.769 30.300 0.106 0.000 1.218 35 R HN 1.141 nan 8.270 nan 0.000 0.473 36 G N -0.161 108.731 108.800 0.154 0.000 2.434 36 G HA2 -0.175 3.787 3.960 0.003 0.000 0.671 36 G HA3 -0.175 3.787 3.960 0.003 0.000 0.671 36 G C 0.065 175.133 174.900 0.280 0.000 1.280 36 G CA -0.624 44.604 45.100 0.213 0.000 0.975 36 G HN 0.814 nan 8.290 nan 0.000 0.510 37 H N 0.179 119.323 119.070 0.122 0.000 2.518 37 H HA -0.051 4.507 4.556 0.003 0.000 0.289 37 H C 1.874 177.311 175.328 0.182 0.000 1.051 37 H CA 1.452 57.585 56.048 0.141 0.000 1.280 37 H CB 0.261 30.094 29.762 0.119 0.000 1.380 37 H HN 0.388 nan 8.280 nan 0.000 0.566 38 N N 0.244 119.124 118.700 0.301 0.000 2.279 38 N HA 0.008 4.749 4.740 0.003 0.000 0.226 38 N C 0.901 176.497 175.510 0.142 0.000 1.126 38 N CA -0.269 52.929 53.050 0.246 0.000 0.846 38 N CB 0.060 38.733 38.487 0.310 0.000 1.050 38 N HN 0.187 nan 8.380 nan 0.000 0.502 39 F N 0.741 120.663 119.950 -0.047 0.000 2.065 39 F HA -0.214 4.315 4.527 0.003 0.000 0.298 39 F C 1.300 176.964 175.800 -0.227 0.000 1.112 39 F CA 1.726 59.594 58.000 -0.219 0.000 1.212 39 F CB -0.149 38.580 39.000 -0.452 0.000 0.975 39 F HN 0.013 nan 8.300 nan 0.000 0.476 40 F N -0.362 119.653 119.950 0.108 0.000 2.084 40 F HA -0.161 4.368 4.527 0.004 0.000 0.296 40 F C 2.912 178.675 175.800 -0.063 0.000 1.111 40 F CA 1.747 59.753 58.000 0.009 0.000 1.224 40 F CB -1.317 37.755 39.000 0.118 0.000 0.991 40 F HN 0.025 nan 8.300 nan 0.000 0.471 41 T N -0.299 114.353 114.554 0.164 0.000 2.821 41 T HA -0.125 4.227 4.350 0.003 0.000 0.267 41 T C 1.898 176.572 174.700 -0.042 0.000 1.046 41 T CA 1.103 63.241 62.100 0.063 0.000 1.139 41 T CB -0.269 68.646 68.868 0.079 0.000 0.871 41 T HN -0.004 nan 8.240 nan 0.000 0.454 42 L N 1.135 122.304 121.223 -0.088 0.000 2.240 42 L HA 0.354 4.696 4.340 0.003 0.000 0.211 42 L C 2.813 179.579 176.870 -0.173 0.000 1.106 42 L CA 1.415 56.167 54.840 -0.146 0.000 0.793 42 L CB -1.433 40.526 42.059 -0.167 0.000 0.927 42 L HN 0.454 nan 8.230 nan 0.000 0.446 43 G N -0.839 107.818 108.800 -0.238 0.000 2.446 43 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 43 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 43 G C 1.540 176.282 174.900 -0.263 0.000 1.168 43 G CA 0.718 45.683 45.100 -0.224 0.000 0.771 43 G HN 0.419 nan 8.290 nan 0.000 0.551 44 E N -0.109 120.003 120.200 -0.146 0.000 2.106 44 E HA -0.042 4.310 4.350 0.003 0.000 0.192 44 E C 2.509 179.031 176.600 -0.131 0.000 0.984 44 E CA 0.784 57.114 56.400 -0.115 0.000 0.806 44 E CB 0.011 29.689 29.700 -0.037 0.000 0.750 44 E HN 0.149 nan 8.360 nan 0.000 0.458 45 K N 0.132 120.464 120.400 -0.114 0.000 2.097 45 K HA -0.057 4.265 4.320 0.003 0.000 0.206 45 K C 1.826 178.364 176.600 -0.104 0.000 1.049 45 K CA 1.114 57.362 56.287 -0.065 0.000 0.933 45 K CB 0.065 32.559 32.500 -0.010 0.000 0.717 45 K HN 0.089 nan 8.250 nan 0.000 0.442 46 M N 0.617 120.082 119.600 -0.224 0.000 2.288 46 M HA -0.076 4.406 4.480 0.003 0.000 0.266 46 M C 1.057 177.146 176.300 -0.352 0.000 1.072 46 M CA 1.266 56.377 55.300 -0.316 0.000 1.132 46 M CB -0.699 31.662 32.600 -0.400 0.000 1.386 46 M HN 0.052 nan 8.290 nan 0.000 0.432 47 D N 1.313 121.469 120.400 -0.407 0.000 2.104 47 D HA -0.161 4.481 4.640 0.003 0.000 0.194 47 D C 1.530 177.768 176.300 -0.103 0.000 0.994 47 D CA 1.314 55.157 54.000 -0.263 0.000 0.830 47 D CB -0.167 40.513 40.800 -0.201 0.000 0.959 47 D HN 0.307 nan 8.370 nan 0.000 0.452 48 D N 0.125 120.472 120.400 -0.089 0.000 2.117 48 D HA -0.119 4.522 4.640 0.003 0.000 0.197 48 D C 2.247 178.525 176.300 -0.035 0.000 0.987 48 D CA 0.336 54.314 54.000 -0.036 0.000 0.829 48 D CB -0.358 40.437 40.800 -0.008 0.000 0.961 48 D HN 0.134 nan 8.370 nan 0.000 0.460 49 L N -0.084 121.102 121.223 -0.061 0.000 2.046 49 L HA -0.155 4.187 4.340 0.003 0.000 0.208 49 L C 2.293 179.131 176.870 -0.054 0.000 1.077 49 L CA 1.221 56.036 54.840 -0.042 0.000 0.747 49 L CB -0.656 41.310 42.059 -0.155 0.000 0.896 49 L HN 0.060 nan 8.230 nan 0.000 0.432 50 Y N -0.113 120.024 120.300 -0.272 0.000 2.053 50 Y HA -0.378 4.173 4.550 0.002 0.000 0.277 50 Y C 2.840 178.616 175.900 -0.207 0.000 1.159 50 Y CA 2.351 60.246 58.100 -0.341 0.000 1.125 50 Y CB -0.294 37.895 38.460 -0.452 0.000 0.969 50 Y HN 0.369 nan 8.280 nan 0.000 0.492 51 S N -0.590 115.057 115.700 -0.089 0.000 2.383 51 S HA -0.223 4.249 4.470 0.003 0.000 0.227 51 S C 1.957 176.456 174.600 -0.168 0.000 1.026 51 S CA 1.179 59.307 58.200 -0.121 0.000 0.981 51 S CB -0.687 62.511 63.200 -0.005 0.000 0.818 51 S HN 0.681 nan 8.310 nan 0.000 0.472 52 E N 0.626 120.733 120.200 -0.155 0.000 2.038 52 E HA -0.166 4.186 4.350 0.003 0.000 0.195 52 E C 1.528 177.878 176.600 -0.417 0.000 1.000 52 E CA 1.496 57.743 56.400 -0.255 0.000 0.803 52 E CB -0.257 29.282 29.700 -0.268 0.000 0.750 52 E HN 0.660 nan 8.360 nan 0.000 0.448 53 F N -0.011 119.784 119.950 -0.257 0.000 2.407 53 F HA 0.067 4.596 4.527 0.004 0.000 0.299 53 F C 2.266 177.866 175.800 -0.333 0.000 1.097 53 F CA 0.832 58.662 58.000 -0.283 0.000 1.422 53 F CB -0.311 38.507 39.000 -0.303 0.000 1.067 53 F HN 0.141 nan 8.300 nan 0.000 0.539 54 G N -0.466 108.155 108.800 -0.299 0.000 2.422 54 G HA2 -0.189 3.773 3.960 0.003 0.000 0.218 54 G HA3 -0.189 3.773 3.960 0.003 0.000 0.218 54 G C 1.691 176.476 174.900 -0.191 0.000 1.146 54 G CA 0.595 45.512 45.100 -0.305 0.000 0.769 54 G HN 0.198 nan 8.290 nan 0.000 0.547 55 E N 0.355 120.447 120.200 -0.181 0.000 2.107 55 E HA -0.063 4.289 4.350 0.003 0.000 0.191 55 E C 2.706 179.229 176.600 -0.128 0.000 0.982 55 E CA 0.490 56.819 56.400 -0.119 0.000 0.809 55 E CB -0.209 29.436 29.700 -0.093 0.000 0.756 55 E HN 0.544 nan 8.360 nan 0.000 0.459 56 Q N 0.048 119.683 119.800 -0.275 0.000 2.077 56 Q HA -0.182 4.160 4.340 0.003 0.000 0.206 56 Q C 2.233 178.090 176.000 -0.238 0.000 0.989 56 Q CA 1.273 56.780 55.803 -0.493 0.000 0.853 56 Q CB -0.210 28.056 28.738 -0.786 0.000 0.907 56 Q HN 0.251 nan 8.270 nan 0.000 0.418 57 M N 0.852 120.359 119.600 -0.154 0.000 2.086 57 M HA -0.203 4.278 4.480 0.003 0.000 0.261 57 M C 1.460 177.736 176.300 -0.040 0.000 1.067 57 M CA 1.758 57.005 55.300 -0.088 0.000 1.116 57 M CB -0.488 32.042 32.600 -0.117 0.000 1.348 57 M HN 0.090 nan 8.290 nan 0.000 0.407 58 D N 0.207 120.583 120.400 -0.040 0.000 2.123 58 D HA -0.185 4.457 4.640 0.003 0.000 0.196 58 D C 1.789 178.109 176.300 0.033 0.000 0.992 58 D CA 1.603 55.601 54.000 -0.003 0.000 0.833 58 D CB -0.029 40.766 40.800 -0.009 0.000 0.954 58 D HN 0.517 nan 8.370 nan 0.000 0.455 59 E N -0.641 119.599 120.200 0.066 0.000 2.106 59 E HA -0.093 4.259 4.350 0.003 0.000 0.192 59 E C 2.292 178.979 176.600 0.144 0.000 0.984 59 E CA 0.460 56.940 56.400 0.134 0.000 0.806 59 E CB 0.200 30.068 29.700 0.280 0.000 0.750 59 E HN 0.146 nan 8.360 nan 0.000 0.458 60 V N 1.446 121.445 119.914 0.142 0.000 2.295 60 V HA -0.279 3.842 4.120 0.003 0.000 0.246 60 V C 2.350 178.482 176.094 0.064 0.000 1.049 60 V CA 1.923 64.297 62.300 0.122 0.000 1.024 60 V CB -0.673 31.201 31.823 0.086 0.000 0.648 60 V HN 0.314 nan 8.190 nan 0.000 0.447 61 A N -0.506 122.340 122.820 0.043 0.000 1.883 61 A HA -0.267 4.055 4.320 0.003 0.000 0.217 61 A C 2.162 179.764 177.584 0.029 0.000 1.186 61 A CA 2.058 54.114 52.037 0.032 0.000 0.624 61 A CB -0.495 18.527 19.000 0.036 0.000 0.822 61 A HN 0.641 nan 8.150 nan 0.000 0.444 62 E N -1.265 118.956 120.200 0.035 0.000 2.152 62 E HA -0.164 4.188 4.350 0.003 0.000 0.192 62 E C 2.270 178.884 176.600 0.024 0.000 0.983 62 E CA 0.962 57.379 56.400 0.028 0.000 0.818 62 E CB -0.078 29.640 29.700 0.030 0.000 0.758 62 E HN 0.456 nan 8.360 nan 0.000 0.467 63 R N 1.141 121.660 120.500 0.032 0.000 2.092 63 R HA -0.112 4.230 4.340 0.003 0.000 0.231 63 R C 2.146 178.456 176.300 0.017 0.000 1.119 63 R CA 0.729 56.843 56.100 0.023 0.000 0.970 63 R CB -0.596 29.722 30.300 0.030 0.000 0.864 63 R HN 0.141 nan 8.270 nan 0.000 0.440 64 L N -0.095 121.138 121.223 0.018 0.000 2.079 64 L HA -0.096 4.246 4.340 0.003 0.000 0.210 64 L C 1.592 178.459 176.870 -0.005 0.000 1.081 64 L CA 1.627 56.469 54.840 0.002 0.000 0.752 64 L CB -0.614 41.436 42.059 -0.016 0.000 0.896 64 L HN 0.228 nan 8.230 nan 0.000 0.433 65 L N -0.189 121.034 121.223 0.001 0.000 2.056 65 L HA -0.025 4.317 4.340 0.003 0.000 0.207 65 L C 2.609 179.480 176.870 0.001 0.000 1.078 65 L CA 1.919 56.759 54.840 0.001 0.000 0.749 65 L CB -1.752 40.311 42.059 0.007 0.000 0.901 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 A N -0.483 122.339 122.820 0.003 0.000 2.119 66 A HA -0.048 4.274 4.320 0.003 0.000 0.217 66 A C 1.876 179.460 177.584 -0.001 0.000 1.153 66 A CA 1.116 53.154 52.037 0.001 0.000 0.692 66 A CB -0.689 18.312 19.000 0.002 0.000 0.799 66 A HN 0.553 nan 8.150 nan 0.000 0.458 67 I N -5.514 115.055 120.570 -0.001 0.000 3.928 67 I HA 0.522 4.694 4.170 0.003 0.000 0.335 67 I C 1.020 177.135 176.117 -0.004 0.000 1.325 67 I CA 0.494 61.793 61.300 -0.002 0.000 1.107 67 I CB 0.085 38.085 38.000 -0.001 0.000 1.014 67 I HN 0.245 nan 8.210 nan 0.000 0.400 68 G N 0.967 109.764 108.800 -0.005 0.000 2.144 68 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 68 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 68 G C 0.474 175.367 174.900 -0.012 0.000 0.988 68 G CA -0.300 44.797 45.100 -0.006 0.000 0.659 68 G HN 0.818 nan 8.290 nan 0.000 0.522 69 G N -0.655 108.134 108.800 -0.017 0.000 2.557 69 G HA2 0.574 4.536 3.960 0.003 0.000 0.292 69 G HA3 0.574 4.536 3.960 0.003 0.000 0.292 69 G C -0.126 174.750 174.900 -0.040 0.000 1.237 69 G CA 0.423 45.502 45.100 -0.035 0.000 0.978 69 G HN 0.869 nan 8.290 nan 0.000 0.498 70 S N 1.832 117.490 115.700 -0.070 0.000 2.652 70 S HA 0.436 4.908 4.470 0.003 0.000 0.252 70 S C -2.546 171.981 174.600 -0.121 0.000 1.219 70 S CA -0.637 57.525 58.200 -0.063 0.000 1.151 70 S CB 1.940 65.114 63.200 -0.044 0.000 1.080 70 S HN 0.533 nan 8.310 nan 0.000 0.481 71 P HA 0.207 nan 4.420 nan 0.000 0.271 71 P C -0.387 176.911 177.300 -0.002 0.000 1.216 71 P CA -0.323 62.725 63.100 -0.087 0.000 0.776 71 P CB 0.289 32.000 31.700 0.019 0.000 0.881 72 F N 1.169 121.191 119.950 0.121 0.000 2.629 72 F HA 0.008 4.537 4.527 0.003 0.000 0.369 72 F C 1.712 177.598 175.800 0.144 0.000 1.125 72 F CA 0.649 58.710 58.000 0.101 0.000 1.330 72 F CB 0.181 39.288 39.000 0.179 0.000 1.071 72 F HN 0.381 nan 8.300 nan 0.000 0.595 73 S N -0.602 115.151 115.700 0.088 0.000 3.093 73 S HA 0.224 4.696 4.470 0.003 0.000 0.251 73 S C -0.465 174.007 174.600 -0.213 0.000 0.905 73 S CA -0.050 58.170 58.200 0.033 0.000 1.124 73 S CB -0.147 63.101 63.200 0.081 0.000 1.124 73 S HN 0.751 nan 8.310 nan 0.000 0.574 74 T N -1.128 113.024 114.554 -0.671 0.000 2.894 74 T HA 0.644 4.995 4.350 0.003 0.000 0.309 74 T C 0.584 174.714 174.700 -0.950 0.000 1.208 74 T CA -0.829 60.934 62.100 -0.561 0.000 1.016 74 T CB 0.989 69.679 68.868 -0.296 0.000 1.192 74 T HN -0.058 nan 8.240 nan 0.000 0.491 75 L N 1.154 122.145 121.223 -0.387 0.000 2.079 75 L HA 0.054 4.396 4.340 0.003 0.000 0.210 75 L C 2.757 179.525 176.870 -0.169 0.000 1.081 75 L CA 1.722 56.487 54.840 -0.125 0.000 0.752 75 L CB -0.613 41.469 42.059 0.040 0.000 0.896 75 L HN 0.829 nan 8.230 nan 0.000 0.433 76 K N -0.090 120.185 120.400 -0.208 0.000 2.057 76 K HA -0.188 4.134 4.320 0.003 0.000 0.206 76 K C 1.959 178.422 176.600 -0.229 0.000 1.050 76 K CA 1.510 57.699 56.287 -0.163 0.000 0.935 76 K CB 0.032 32.454 32.500 -0.130 0.000 0.715 76 K HN 0.382 nan 8.250 nan 0.000 0.439 77 E N -0.471 119.511 120.200 -0.364 0.000 2.152 77 E HA -0.120 4.232 4.350 0.003 0.000 0.192 77 E C 1.820 178.146 176.600 -0.457 0.000 0.983 77 E CA 1.067 57.181 56.400 -0.478 0.000 0.818 77 E CB -0.075 29.327 29.700 -0.496 0.000 0.758 77 E HN 0.343 nan 8.360 nan 0.000 0.467 78 F N 0.784 120.601 119.950 -0.220 0.000 2.113 78 F HA -0.162 4.367 4.527 0.003 0.000 0.297 78 F C 2.315 178.006 175.800 -0.182 0.000 1.103 78 F CA 0.320 58.212 58.000 -0.180 0.000 1.248 78 F CB -0.146 38.814 39.000 -0.067 0.000 0.999 78 F HN -0.016 nan 8.300 nan 0.000 0.475 79 L N 0.189 121.437 121.223 0.042 0.000 2.046 79 L HA -0.231 4.111 4.340 0.003 0.000 0.208 79 L C 2.239 179.066 176.870 -0.071 0.000 1.077 79 L CA 1.578 56.412 54.840 -0.011 0.000 0.747 79 L CB -0.522 41.533 42.059 -0.006 0.000 0.896 79 L HN 0.210 nan 8.230 nan 0.000 0.432 80 E N -0.289 119.831 120.200 -0.133 0.000 2.338 80 E HA -0.179 4.173 4.350 0.003 0.000 0.197 80 E C 1.080 177.585 176.600 -0.158 0.000 1.007 80 E CA 1.008 57.321 56.400 -0.145 0.000 0.849 80 E CB 0.155 29.748 29.700 -0.178 0.000 0.774 80 E HN 0.523 nan 8.360 nan 0.000 0.506 81 N N -1.056 117.513 118.700 -0.217 0.000 2.193 81 N HA 0.153 4.895 4.740 0.003 0.000 0.210 81 N C -0.664 174.737 175.510 -0.181 0.000 1.215 81 N CA -0.000 52.935 53.050 -0.190 0.000 0.901 81 N CB 1.224 39.474 38.487 -0.394 0.000 1.060 81 N HN -0.042 nan 8.380 nan 0.000 0.508 82 A N 0.415 123.127 122.820 -0.180 0.000 2.354 82 A HA 0.405 4.726 4.320 0.003 0.000 0.269 82 A C 1.095 178.621 177.584 -0.096 0.000 1.109 82 A CA -0.329 51.564 52.037 -0.240 0.000 0.800 82 A CB 0.364 19.281 19.000 -0.138 0.000 1.045 82 A HN 0.267 nan 8.150 nan 0.000 0.489 83 S N 1.276 116.950 115.700 -0.042 0.000 2.524 83 S HA 0.096 4.568 4.470 0.003 0.000 0.216 83 S C 0.426 175.028 174.600 0.003 0.000 0.987 83 S CA 0.187 58.432 58.200 0.076 0.000 0.909 83 S CB -0.332 63.001 63.200 0.221 0.000 0.781 83 S HN 0.435 nan 8.310 nan 0.000 0.521 84 V N 3.638 123.524 119.914 -0.048 0.000 2.555 84 V HA 0.232 4.354 4.120 0.003 0.000 0.286 84 V C 0.241 176.307 176.094 -0.047 0.000 1.044 84 V CA -0.362 61.894 62.300 -0.074 0.000 1.026 84 V CB 0.896 32.651 31.823 -0.112 0.000 0.981 84 V HN 0.449 nan 8.190 nan 0.000 0.480 85 E N 4.766 124.941 120.200 -0.042 0.000 2.283 85 E HA 0.494 4.846 4.350 0.003 0.000 0.271 85 E C -0.546 176.047 176.600 -0.011 0.000 1.031 85 E CA -0.510 55.876 56.400 -0.022 0.000 0.868 85 E CB 1.949 31.637 29.700 -0.021 0.000 1.094 85 E HN 0.875 nan 8.360 nan 0.000 0.401 86 E N -0.347 119.854 120.200 0.002 0.000 2.369 86 E HA 0.798 5.150 4.350 0.003 0.000 0.270 86 E C -1.444 175.166 176.600 0.017 0.000 0.909 86 E CA -1.325 55.085 56.400 0.017 0.000 0.775 86 E CB 2.022 31.740 29.700 0.031 0.000 1.270 86 E HN 0.436 nan 8.360 nan 0.000 0.445 87 A N 1.759 124.594 122.820 0.025 0.000 2.547 87 A HA 0.601 4.923 4.320 0.003 0.000 0.297 87 A C -2.671 174.933 177.584 0.033 0.000 1.056 87 A CA -1.389 50.658 52.037 0.017 0.000 0.688 87 A CB 0.995 19.994 19.000 -0.003 0.000 1.282 87 A HN 0.604 nan 8.150 nan 0.000 0.400 88 P HA 0.118 nan 4.420 nan 0.000 0.269 88 P C -1.134 176.176 177.300 0.017 0.000 1.215 88 P CA 0.181 63.307 63.100 0.042 0.000 0.780 88 P CB 0.298 32.015 31.700 0.028 0.000 0.898 89 Y N 1.774 121.977 120.300 -0.162 0.000 2.504 89 Y HA 0.174 4.727 4.550 0.004 0.000 0.351 89 Y C 1.539 177.286 175.900 -0.254 0.000 0.988 89 Y CA 0.620 58.527 58.100 -0.321 0.000 1.239 89 Y CB 0.512 38.488 38.460 -0.808 0.000 1.128 89 Y HN 0.482 nan 8.280 nan 0.000 0.525 90 T N 0.976 115.303 114.554 -0.379 0.000 3.098 90 T HA 0.295 4.647 4.350 0.003 0.000 0.246 90 T C 0.260 174.786 174.700 -0.290 0.000 0.983 90 T CA -0.136 61.824 62.100 -0.233 0.000 1.094 90 T CB 0.177 68.962 68.868 -0.139 0.000 1.035 90 T HN 0.256 nan 8.240 nan 0.000 0.456 91 K N 2.633 122.787 120.400 -0.410 0.000 2.182 91 K HA 0.504 4.826 4.320 0.003 0.000 0.262 91 K C -2.893 173.384 176.600 -0.538 0.000 0.957 91 K CA -2.244 53.842 56.287 -0.335 0.000 0.842 91 K CB 1.604 33.971 32.500 -0.220 0.000 1.099 91 K HN 0.149 nan 8.250 nan 0.000 0.438 92 P HA -0.001 nan 4.420 nan 0.000 0.265 92 P C -0.651 176.611 177.300 -0.063 0.000 1.193 92 P CA 0.288 63.346 63.100 -0.071 0.000 0.765 92 P CB 0.556 32.311 31.700 0.092 0.000 0.823 93 K N 1.506 121.953 120.400 0.080 0.000 2.281 93 K HA 0.428 4.750 4.320 0.003 0.000 0.242 93 K C 0.071 176.748 176.600 0.128 0.000 0.971 93 K CA -0.656 55.675 56.287 0.072 0.000 0.834 93 K CB 1.153 33.705 32.500 0.087 0.000 1.181 93 K HN 0.282 nan 8.250 nan 0.000 0.435 94 T N 1.787 116.396 114.554 0.091 0.000 2.900 94 T HA -0.025 4.326 4.350 0.003 0.000 0.307 94 T C 1.500 176.279 174.700 0.131 0.000 1.065 94 T CA -0.163 61.997 62.100 0.100 0.000 1.105 94 T CB 0.341 69.252 68.868 0.072 0.000 0.979 94 T HN 0.565 nan 8.240 nan 0.000 0.544 95 M N 1.742 121.431 119.600 0.149 0.000 2.108 95 M HA -0.113 4.368 4.480 0.003 0.000 0.261 95 M C 1.464 177.884 176.300 0.200 0.000 1.066 95 M CA 1.858 57.266 55.300 0.180 0.000 1.107 95 M CB -0.721 32.014 32.600 0.224 0.000 1.356 95 M HN 0.575 nan 8.290 nan 0.000 0.406 96 D N -0.209 120.303 120.400 0.186 0.000 2.106 96 D HA -0.210 4.432 4.640 0.003 0.000 0.191 96 D C 2.057 178.430 176.300 0.122 0.000 0.997 96 D CA 1.631 55.734 54.000 0.171 0.000 0.834 96 D CB -0.359 40.499 40.800 0.096 0.000 0.956 96 D HN 0.559 nan 8.370 nan 0.000 0.448 97 Q N -0.328 119.526 119.800 0.090 0.000 2.096 97 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 97 Q C 2.427 178.464 176.000 0.061 0.000 0.982 97 Q CA 0.810 56.651 55.803 0.063 0.000 0.850 97 Q CB -0.136 28.632 28.738 0.051 0.000 0.901 97 Q HN 0.352 nan 8.270 nan 0.000 0.422 98 L N -0.281 120.990 121.223 0.080 0.000 2.083 98 L HA -0.192 4.150 4.340 0.003 0.000 0.209 98 L C 2.392 179.263 176.870 0.003 0.000 1.083 98 L CA 0.659 55.534 54.840 0.058 0.000 0.752 98 L CB -0.331 41.776 42.059 0.080 0.000 0.899 98 L HN 0.353 nan 8.230 nan 0.000 0.433 99 M N -0.717 118.900 119.600 0.028 0.000 2.229 99 M HA -0.160 4.322 4.480 0.003 0.000 0.264 99 M C 2.005 178.301 176.300 -0.007 0.000 1.063 99 M CA 1.468 56.761 55.300 -0.013 0.000 1.114 99 M CB -0.882 31.802 32.600 0.140 0.000 1.387 99 M HN 0.252 nan 8.290 nan 0.000 0.420 100 E N 0.076 120.295 120.200 0.032 0.000 2.150 100 E HA -0.199 4.153 4.350 0.003 0.000 0.193 100 E C 1.531 178.120 176.600 -0.018 0.000 0.985 100 E CA 1.020 57.431 56.400 0.019 0.000 0.814 100 E CB 0.031 29.750 29.700 0.031 0.000 0.752 100 E HN 0.392 nan 8.360 nan 0.000 0.466 101 D N 0.363 120.749 120.400 -0.024 0.000 2.149 101 D HA -0.114 4.528 4.640 0.003 0.000 0.201 101 D C 1.824 178.077 176.300 -0.078 0.000 0.972 101 D CA 0.487 54.463 54.000 -0.040 0.000 0.835 101 D CB 0.049 40.839 40.800 -0.016 0.000 0.966 101 D HN 0.077 nan 8.370 nan 0.000 0.476 102 L N -0.044 121.114 121.223 -0.109 0.000 1.976 102 L HA -0.148 4.194 4.340 0.003 0.000 0.209 102 L C 2.277 179.033 176.870 -0.191 0.000 1.071 102 L CA 1.147 55.888 54.840 -0.165 0.000 0.746 102 L CB -0.571 41.278 42.059 -0.349 0.000 0.890 102 L HN 0.001 nan 8.230 nan 0.000 0.432 103 V N 0.476 120.298 119.914 -0.154 0.000 2.324 103 V HA -0.274 3.848 4.120 0.003 0.000 0.250 103 V C 2.715 178.753 176.094 -0.092 0.000 1.060 103 V CA 1.958 64.210 62.300 -0.080 0.000 1.042 103 V CB -1.309 30.522 31.823 0.012 0.000 0.650 103 V HN 0.696 nan 8.190 nan 0.000 0.450 104 G N -0.706 108.040 108.800 -0.089 0.000 2.446 104 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 104 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 104 G C 1.678 176.482 174.900 -0.160 0.000 1.168 104 G CA 1.650 46.695 45.100 -0.093 0.000 0.771 104 G HN 0.493 nan 8.290 nan 0.000 0.551 105 T N 1.260 115.671 114.554 -0.239 0.000 2.777 105 T HA 0.004 4.356 4.350 0.003 0.000 0.266 105 T C 2.432 176.799 174.700 -0.555 0.000 1.040 105 T CA 0.805 62.654 62.100 -0.419 0.000 1.141 105 T CB -0.190 68.346 68.868 -0.554 0.000 0.868 105 T HN 0.144 nan 8.240 nan 0.000 0.444 106 L N 0.693 121.627 121.223 -0.481 0.000 2.079 106 L HA -0.140 4.202 4.340 0.003 0.000 0.210 106 L C 2.715 179.450 176.870 -0.224 0.000 1.081 106 L CA 1.470 56.088 54.840 -0.370 0.000 0.752 106 L CB -0.509 41.454 42.059 -0.160 0.000 0.896 106 L HN 0.345 nan 8.230 nan 0.000 0.433 107 E N -0.074 120.035 120.200 -0.152 0.000 2.072 107 E HA -0.245 4.107 4.350 0.003 0.000 0.191 107 E C 2.223 178.761 176.600 -0.104 0.000 0.985 107 E CA 0.996 57.344 56.400 -0.086 0.000 0.801 107 E CB -0.148 29.524 29.700 -0.046 0.000 0.750 107 E HN 0.421 nan 8.360 nan 0.000 0.452 108 L N 0.942 122.079 121.223 -0.144 0.000 1.989 108 L HA -0.237 4.105 4.340 0.003 0.000 0.211 108 L C 2.246 179.027 176.870 -0.148 0.000 1.071 108 L CA 1.324 56.090 54.840 -0.124 0.000 0.749 108 L CB -0.126 41.848 42.059 -0.142 0.000 0.890 108 L HN 0.160 nan 8.230 nan 0.000 0.431 109 L N -0.441 120.612 121.223 -0.283 0.000 2.046 109 L HA -0.244 4.098 4.340 0.003 0.000 0.208 109 L C 2.874 179.492 176.870 -0.421 0.000 1.077 109 L CA 1.499 56.088 54.840 -0.418 0.000 0.747 109 L CB -0.619 41.076 42.059 -0.607 0.000 0.896 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 R N 0.203 120.552 120.500 -0.251 0.000 2.096 110 R HA -0.223 4.119 4.340 0.003 0.000 0.240 110 R C 1.818 178.135 176.300 0.030 0.000 1.139 110 R CA 2.290 58.341 56.100 -0.081 0.000 0.952 110 R CB -0.241 30.052 30.300 -0.013 0.000 0.854 110 R HN 0.355 nan 8.270 nan 0.000 0.436 111 D N -0.065 120.346 120.400 0.018 0.000 2.149 111 D HA -0.101 4.541 4.640 0.003 0.000 0.201 111 D C 1.765 178.141 176.300 0.127 0.000 0.972 111 D CA 1.008 55.044 54.000 0.062 0.000 0.835 111 D CB -0.105 40.714 40.800 0.032 0.000 0.966 111 D HN 0.401 nan 8.370 nan 0.000 0.476 112 E N -0.447 119.850 120.200 0.161 0.000 2.106 112 E HA -0.155 4.196 4.350 0.003 0.000 0.192 112 E C 1.836 178.771 176.600 0.558 0.000 0.984 112 E CA 0.567 57.154 56.400 0.310 0.000 0.806 112 E CB -0.018 29.852 29.700 0.283 0.000 0.750 112 E HN 0.309 nan 8.360 nan 0.000 0.458 113 Y N 1.116 121.595 120.300 0.297 0.000 2.242 113 Y HA -0.136 4.416 4.550 0.002 0.000 0.291 113 Y C 2.262 178.236 175.900 0.122 0.000 1.137 113 Y CA 0.643 58.937 58.100 0.323 0.000 1.181 113 Y CB -0.314 38.310 38.460 0.273 0.000 0.989 113 Y HN -0.131 nan 8.280 nan 0.000 0.527 114 K N 0.890 121.441 120.400 0.251 0.000 2.063 114 K HA -0.203 4.119 4.320 0.003 0.000 0.208 114 K C 1.929 178.547 176.600 0.030 0.000 1.048 114 K CA 1.495 57.849 56.287 0.111 0.000 0.928 114 K CB -0.443 32.110 32.500 0.088 0.000 0.713 114 K HN 0.480 nan 8.250 nan 0.000 0.442 115 Q N -1.262 118.567 119.800 0.048 0.000 2.084 115 Q HA -0.090 4.251 4.340 0.003 0.000 0.202 115 Q C 2.061 177.882 176.000 -0.298 0.000 0.978 115 Q CA 1.560 57.336 55.803 -0.045 0.000 0.844 115 Q CB -0.306 28.464 28.738 0.053 0.000 0.898 115 Q HN 0.460 nan 8.270 nan 0.000 0.426 116 G N 0.604 109.023 108.800 -0.634 0.000 2.422 116 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 116 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 116 G C 1.375 175.915 174.900 -0.601 0.000 1.140 116 G CA 0.450 44.691 45.100 -1.432 0.000 0.775 116 G HN 0.220 nan 8.290 nan 0.000 0.545 117 I N 0.263 120.657 120.570 -0.293 0.000 2.252 117 I HA -0.094 4.078 4.170 0.003 0.000 0.245 117 I C 2.746 178.779 176.117 -0.139 0.000 1.102 117 I CA 1.082 62.287 61.300 -0.159 0.000 1.385 117 I CB -0.110 37.856 38.000 -0.057 0.000 1.064 117 I HN 0.223 nan 8.210 nan 0.000 0.414 118 E N 0.498 120.621 120.200 -0.129 0.000 2.047 118 E HA -0.247 4.105 4.350 0.003 0.000 0.191 118 E C 2.071 178.603 176.600 -0.112 0.000 0.987 118 E CA 1.155 57.498 56.400 -0.095 0.000 0.799 118 E CB -0.191 29.468 29.700 -0.069 0.000 0.752 118 E HN 0.294 nan 8.360 nan 0.000 0.449 119 L N 0.724 121.848 121.223 -0.164 0.000 2.012 119 L HA -0.180 4.162 4.340 0.003 0.000 0.210 119 L C 2.366 179.155 176.870 -0.135 0.000 1.073 119 L CA 2.197 56.945 54.840 -0.154 0.000 0.748 119 L CB -0.903 41.021 42.059 -0.226 0.000 0.891 119 L HN 0.062 nan 8.230 nan 0.000 0.431 120 T N -1.844 112.607 114.554 -0.171 0.000 2.985 120 T HA -0.142 4.210 4.350 0.003 0.000 0.266 120 T C 1.548 176.196 174.700 -0.087 0.000 1.076 120 T CA 1.251 63.277 62.100 -0.124 0.000 1.135 120 T CB -0.333 68.446 68.868 -0.147 0.000 0.890 120 T HN 0.659 nan 8.240 nan 0.000 0.480 121 D N 0.556 120.904 120.400 -0.086 0.000 2.097 121 D HA -0.051 4.591 4.640 0.003 0.000 0.197 121 D C 2.274 178.543 176.300 -0.051 0.000 0.984 121 D CA 1.017 54.980 54.000 -0.063 0.000 0.826 121 D CB -0.104 40.661 40.800 -0.058 0.000 0.973 121 D HN 0.142 nan 8.370 nan 0.000 0.460 122 K N 0.253 120.621 120.400 -0.054 0.000 2.103 122 K HA -0.137 4.185 4.320 0.003 0.000 0.207 122 K C 1.484 178.063 176.600 -0.036 0.000 1.048 122 K CA 1.116 57.378 56.287 -0.042 0.000 0.930 122 K CB -0.034 32.441 32.500 -0.042 0.000 0.716 122 K HN 0.408 nan 8.250 nan 0.000 0.444 123 E N -0.768 119.408 120.200 -0.041 0.000 2.502 123 E HA 0.008 4.360 4.350 0.003 0.000 0.194 123 E C 0.849 177.432 176.600 -0.029 0.000 1.062 123 E CA 0.441 56.822 56.400 -0.031 0.000 0.867 123 E CB 0.159 29.841 29.700 -0.031 0.000 0.888 123 E HN 0.508 nan 8.360 nan 0.000 0.510 124 G N 3.064 111.844 108.800 -0.033 0.000 2.166 124 G HA2 -0.298 3.664 3.960 0.003 0.000 0.260 124 G HA3 -0.298 3.664 3.960 0.003 0.000 0.260 124 G C 0.071 174.952 174.900 -0.031 0.000 0.986 124 G CA 0.612 45.694 45.100 -0.030 0.000 0.683 124 G HN 0.351 nan 8.290 nan 0.000 0.527 125 D N 0.713 121.091 120.400 -0.036 0.000 2.435 125 D HA 0.297 4.939 4.640 0.003 0.000 0.230 125 D C 1.288 177.562 176.300 -0.044 0.000 1.215 125 D CA -0.342 53.637 54.000 -0.035 0.000 0.947 125 D CB 0.013 40.793 40.800 -0.032 0.000 1.048 125 D HN 0.266 nan 8.370 nan 0.000 0.512 126 D N 2.558 122.934 120.400 -0.040 0.000 2.144 126 D HA -0.117 4.524 4.640 0.003 0.000 0.200 126 D C 1.980 178.247 176.300 -0.053 0.000 0.978 126 D CA 0.709 54.682 54.000 -0.045 0.000 0.833 126 D CB 0.508 41.286 40.800 -0.038 0.000 0.961 126 D HN 0.296 nan 8.370 nan 0.000 0.470 127 V N 1.352 121.236 119.914 -0.049 0.000 2.261 127 V HA -0.227 3.895 4.120 0.003 0.000 0.246 127 V C 2.595 178.644 176.094 -0.075 0.000 1.047 127 V CA 1.872 64.137 62.300 -0.058 0.000 1.015 127 V CB -0.837 30.960 31.823 -0.044 0.000 0.642 127 V HN 0.200 nan 8.190 nan 0.000 0.446 128 T N 0.066 114.582 114.554 -0.063 0.000 2.708 128 T HA -0.227 4.125 4.350 0.003 0.000 0.266 128 T C 1.938 176.578 174.700 -0.099 0.000 1.037 128 T CA 1.684 63.743 62.100 -0.068 0.000 1.146 128 T CB -0.563 68.284 68.868 -0.034 0.000 0.865 128 T HN 0.534 nan 8.240 nan 0.000 0.435 129 N N 1.096 119.740 118.700 -0.094 0.000 2.060 129 N HA -0.234 4.507 4.740 0.003 0.000 0.195 129 N C 1.718 177.162 175.510 -0.110 0.000 1.028 129 N CA 2.179 55.169 53.050 -0.100 0.000 0.861 129 N CB -0.276 38.163 38.487 -0.080 0.000 1.029 129 N HN 0.410 nan 8.380 nan 0.000 0.428 130 D N 0.183 120.516 120.400 -0.112 0.000 2.097 130 D HA -0.125 4.517 4.640 0.003 0.000 0.197 130 D C 2.374 178.552 176.300 -0.203 0.000 0.984 130 D CA 0.990 54.915 54.000 -0.125 0.000 0.826 130 D CB -0.150 40.588 40.800 -0.104 0.000 0.973 130 D HN 0.299 nan 8.370 nan 0.000 0.460 131 M N -0.410 119.033 119.600 -0.262 0.000 2.080 131 M HA -0.178 4.304 4.480 0.003 0.000 0.260 131 M C 1.468 177.342 176.300 -0.710 0.000 1.068 131 M CA 1.228 56.233 55.300 -0.491 0.000 1.109 131 M CB -0.052 32.316 32.600 -0.386 0.000 1.342 131 M HN 0.125 nan 8.290 nan 0.000 0.405 132 L N 0.586 121.585 121.223 -0.373 0.000 2.093 132 L HA -0.119 4.223 4.340 0.003 0.000 0.208 132 L C 2.210 179.058 176.870 -0.037 0.000 1.085 132 L CA 1.666 56.385 54.840 -0.202 0.000 0.755 132 L CB -0.964 41.017 42.059 -0.130 0.000 0.904 132 L HN 0.395 nan 8.230 nan 0.000 0.435 133 I N -0.954 119.574 120.570 -0.071 0.000 2.286 133 I HA -0.284 3.888 4.170 0.003 0.000 0.248 133 I C 2.507 178.629 176.117 0.009 0.000 1.115 133 I CA 1.096 62.394 61.300 -0.003 0.000 1.392 133 I CB -0.464 37.517 38.000 -0.032 0.000 1.065 133 I HN 0.203 nan 8.210 nan 0.000 0.418 134 A N 0.815 123.579 122.820 -0.093 0.000 1.898 134 A HA -0.145 4.177 4.320 0.003 0.000 0.216 134 A C 2.212 179.876 177.584 0.133 0.000 1.181 134 A CA 1.207 53.217 52.037 -0.046 0.000 0.620 134 A CB -0.959 17.953 19.000 -0.148 0.000 0.819 134 A HN 0.361 nan 8.150 nan 0.000 0.442 135 F N -0.042 119.975 119.950 0.112 0.000 2.102 135 F HA -0.199 4.329 4.527 0.002 0.000 0.298 135 F C 2.459 178.419 175.800 0.268 0.000 1.105 135 F CA 1.440 59.564 58.000 0.207 0.000 1.239 135 F CB -0.128 39.083 39.000 0.352 0.000 0.991 135 F HN 0.172 nan 8.300 nan 0.000 0.474 136 K N 0.953 121.644 120.400 0.485 0.000 2.103 136 K HA -0.214 4.108 4.320 0.003 0.000 0.207 136 K C 2.180 178.909 176.600 0.215 0.000 1.048 136 K CA 1.174 57.659 56.287 0.331 0.000 0.930 136 K CB -0.267 32.395 32.500 0.270 0.000 0.716 136 K HN 0.221 nan 8.250 nan 0.000 0.444 137 A N 0.303 123.226 122.820 0.172 0.000 1.902 137 A HA -0.175 4.147 4.320 0.003 0.000 0.217 137 A C 2.149 179.799 177.584 0.109 0.000 1.181 137 A CA 2.200 54.304 52.037 0.112 0.000 0.623 137 A CB -0.754 18.291 19.000 0.075 0.000 0.818 137 A HN 0.437 nan 8.150 nan 0.000 0.443 138 S N -0.621 115.160 115.700 0.134 0.000 2.371 138 S HA -0.055 4.417 4.470 0.003 0.000 0.224 138 S C 1.925 176.610 174.600 0.142 0.000 1.029 138 S CA 1.110 59.357 58.200 0.077 0.000 0.978 138 S CB -0.507 62.752 63.200 0.097 0.000 0.833 138 S HN 0.467 nan 8.310 nan 0.000 0.466 139 I N 1.790 122.526 120.570 0.277 0.000 2.208 139 I HA -0.186 3.986 4.170 0.003 0.000 0.245 139 I C 2.093 178.357 176.117 0.245 0.000 1.097 139 I CA 1.509 63.010 61.300 0.335 0.000 1.363 139 I CB -0.406 37.741 38.000 0.246 0.000 1.051 139 I HN 0.288 nan 8.210 nan 0.000 0.413 140 D N 0.700 121.208 120.400 0.181 0.000 2.144 140 D HA -0.192 4.450 4.640 0.003 0.000 0.199 140 D C 2.097 178.522 176.300 0.209 0.000 0.984 140 D CA 1.101 55.200 54.000 0.165 0.000 0.834 140 D CB -0.198 40.674 40.800 0.120 0.000 0.955 140 D HN 0.282 nan 8.370 nan 0.000 0.465 141 K N 0.022 120.527 120.400 0.176 0.000 2.057 141 K HA -0.139 4.182 4.320 0.003 0.000 0.206 141 K C 2.010 178.721 176.600 0.185 0.000 1.050 141 K CA 0.889 57.316 56.287 0.233 0.000 0.935 141 K CB 0.034 32.596 32.500 0.102 0.000 0.715 141 K HN 0.212 nan 8.250 nan 0.000 0.439 142 H N 0.600 119.820 119.070 0.251 0.000 2.387 142 H HA -0.097 4.460 4.556 0.002 0.000 0.299 142 H C 2.198 177.720 175.328 0.323 0.000 1.090 142 H CA 1.307 57.525 56.048 0.284 0.000 1.332 142 H CB -0.163 29.836 29.762 0.395 0.000 1.386 142 H HN 0.221 nan 8.280 nan 0.000 0.516 143 I N -0.216 120.578 120.570 0.373 0.000 2.179 143 I HA -0.286 3.886 4.170 0.003 0.000 0.242 143 I C 2.679 178.971 176.117 0.290 0.000 1.088 143 I CA 1.293 62.769 61.300 0.294 0.000 1.357 143 I CB -0.270 37.858 38.000 0.214 0.000 1.051 143 I HN 0.289 nan 8.210 nan 0.000 0.409 144 W N 1.749 123.121 121.300 0.120 0.000 2.333 144 W HA -0.242 4.419 4.660 0.002 0.000 0.316 144 W C 2.278 178.843 176.519 0.077 0.000 1.215 144 W CA 1.527 58.920 57.345 0.080 0.000 1.278 144 W CB -0.548 28.938 29.460 0.043 0.000 1.154 144 W HN -0.007 nan 8.180 nan 0.000 0.486 145 M N -0.737 118.566 119.600 -0.495 0.000 2.132 145 M HA -0.136 4.346 4.480 0.003 0.000 0.263 145 M C 2.180 178.224 176.300 -0.427 0.000 1.065 145 M CA 1.843 56.633 55.300 -0.850 0.000 1.122 145 M CB -0.901 31.208 32.600 -0.818 0.000 1.365 145 M HN -0.019 nan 8.290 nan 0.000 0.411 146 F N 0.335 120.250 119.950 -0.060 0.000 2.259 146 F HA -0.098 4.431 4.527 0.003 0.000 0.298 146 F C 2.466 178.335 175.800 0.115 0.000 1.088 146 F CA 0.883 58.906 58.000 0.039 0.000 1.358 146 F CB -0.215 38.798 39.000 0.022 0.000 1.040 146 F HN -0.024 nan 8.300 nan 0.000 0.505 147 K N 0.318 120.857 120.400 0.232 0.000 2.057 147 K HA -0.103 4.219 4.320 0.003 0.000 0.207 147 K C 2.308 178.986 176.600 0.130 0.000 1.049 147 K CA 1.169 57.564 56.287 0.179 0.000 0.931 147 K CB -0.635 31.966 32.500 0.170 0.000 0.714 147 K HN 0.245 nan 8.250 nan 0.000 0.440 148 A N 0.991 123.848 122.820 0.061 0.000 1.933 148 A HA -0.179 4.143 4.320 0.003 0.000 0.218 148 A C 2.015 179.621 177.584 0.037 0.000 1.175 148 A CA 1.223 53.272 52.037 0.021 0.000 0.628 148 A CB -0.710 18.225 19.000 -0.110 0.000 0.814 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 F N 0.529 120.435 119.950 -0.073 0.000 2.171 149 F HA -0.053 4.476 4.527 0.003 0.000 0.300 149 F C 1.433 177.249 175.800 0.027 0.000 1.090 149 F CA 1.429 59.411 58.000 -0.030 0.000 1.293 149 F CB -0.140 38.849 39.000 -0.020 0.000 1.013 149 F HN 0.105 nan 8.300 nan 0.000 0.486 150 L N 0.344 121.609 121.223 0.071 0.000 2.627 150 L HA 0.208 4.550 4.340 0.003 0.000 0.233 150 L C 1.670 178.508 176.870 -0.053 0.000 1.144 150 L CA 0.580 55.409 54.840 -0.018 0.000 0.892 150 L CB -1.106 41.029 42.059 0.128 0.000 1.039 150 L HN 0.457 nan 8.230 nan 0.000 0.442 151 G N 0.265 109.027 108.800 -0.063 0.000 2.153 151 G HA2 -0.287 3.675 3.960 0.003 0.000 0.252 151 G HA3 -0.287 3.675 3.960 0.003 0.000 0.252 151 G C 0.223 175.132 174.900 0.015 0.000 0.994 151 G CA 0.232 45.312 45.100 -0.033 0.000 0.698 151 G HN 0.422 nan 8.290 nan 0.000 0.521 152 K N -0.224 120.204 120.400 0.046 0.000 2.295 152 K HA 0.796 5.118 4.320 0.003 0.000 0.239 152 K C 0.535 177.194 176.600 0.098 0.000 0.991 152 K CA -0.316 56.010 56.287 0.065 0.000 0.845 152 K CB 1.878 34.419 32.500 0.069 0.000 1.197 152 K HN 0.450 nan 8.250 nan 0.000 0.441 153 A N 1.601 124.479 122.820 0.095 0.000 2.313 153 A HA 0.275 4.597 4.320 0.003 0.000 0.261 153 A C -1.854 175.810 177.584 0.134 0.000 1.090 153 A CA -1.130 50.978 52.037 0.119 0.000 0.807 153 A CB -0.195 18.855 19.000 0.083 0.000 1.055 153 A HN 0.489 nan 8.150 nan 0.000 0.492 154 P HA -0.060 nan 4.420 nan 0.000 0.216 154 P C 0.315 177.684 177.300 0.116 0.000 1.153 154 P CA 1.200 64.404 63.100 0.173 0.000 0.848 154 P CB 0.023 31.831 31.700 0.181 0.000 0.787 155 L N -1.038 120.236 121.223 0.084 0.000 3.094 155 L HA 0.328 4.670 4.340 0.003 0.000 0.254 155 L C 0.439 177.338 176.870 0.049 0.000 1.298 155 L CA -0.375 54.501 54.840 0.061 0.000 1.050 155 L CB -0.426 41.662 42.059 0.047 0.000 1.420 155 L HN 0.054 nan 8.230 nan 0.000 0.548 156 E N 0.000 120.232 120.200 0.053 0.000 2.725 156 E HA 0.000 4.352 4.350 0.003 0.000 0.291 156 E CA 0.000 56.425 56.400 0.041 0.000 0.976 156 E CB 0.000 29.723 29.700 0.038 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440