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_X DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 2.424 121.129 118.700 0.008 0.000 2.498 13 N HA 0.271 5.021 4.740 0.018 0.000 0.277 13 N C 0.003 175.523 175.510 0.016 0.000 1.208 13 N CA -0.295 52.763 53.050 0.013 0.000 1.029 13 N CB -0.085 38.410 38.487 0.013 0.000 1.403 13 N HN 0.277 nan 8.380 nan 0.000 0.500 14 L N 3.603 124.836 121.223 0.018 0.000 2.540 14 L HA 0.030 4.380 4.340 0.018 0.000 0.276 14 L C 0.037 176.928 176.870 0.036 0.000 1.212 14 L CA 0.507 55.359 54.840 0.020 0.000 0.893 14 L CB 0.184 42.255 42.059 0.020 0.000 1.138 14 L HN 0.467 nan 8.230 nan 0.000 0.491 15 L N 4.411 125.652 121.223 0.030 0.000 2.456 15 L HA 0.162 4.512 4.340 0.018 0.000 0.257 15 L C -0.093 176.822 176.870 0.075 0.000 1.162 15 L CA -0.239 54.632 54.840 0.051 0.000 0.808 15 L CB 0.271 42.347 42.059 0.027 0.000 1.136 15 L HN 0.535 nan 8.230 nan 0.000 0.466 16 Y N 0.611 120.909 120.300 -0.004 0.000 2.346 16 Y HA 0.324 4.884 4.550 0.018 0.000 0.330 16 Y C 0.223 176.120 175.900 -0.005 0.000 1.178 16 Y CA 0.414 58.512 58.100 -0.005 0.000 1.331 16 Y CB 1.081 39.539 38.460 -0.004 0.000 1.253 16 Y HN 0.627 nan 8.280 nan 0.000 0.529 17 T N 5.863 119.774 114.554 -1.071 0.000 3.159 17 T HA 0.261 4.621 4.350 0.018 0.000 0.343 17 T C 0.089 174.310 174.700 -0.799 0.000 1.364 17 T CA -0.802 60.802 62.100 -0.827 0.000 1.102 17 T CB 1.032 69.696 68.868 -0.340 0.000 1.263 17 T HN 0.853 nan 8.240 nan 0.000 0.477 18 R N 2.037 122.208 120.500 -0.549 0.000 2.357 18 R HA 0.041 4.392 4.340 0.018 0.000 0.202 18 R C 0.915 177.127 176.300 -0.145 0.000 1.047 18 R CA 0.057 56.012 56.100 -0.242 0.000 1.034 18 R CB -0.098 30.141 30.300 -0.102 0.000 0.875 18 R HN 0.410 nan 8.270 nan 0.000 0.473 19 N N 2.920 121.519 118.700 -0.168 0.000 2.423 19 N HA -0.096 4.655 4.740 0.018 0.000 0.275 19 N C -0.226 175.240 175.510 -0.074 0.000 1.283 19 N CA 0.311 53.300 53.050 -0.101 0.000 0.932 19 N CB 0.571 38.998 38.487 -0.100 0.000 1.185 19 N HN 0.177 nan 8.380 nan 0.000 0.483 20 D N 3.185 123.559 120.400 -0.044 0.000 2.652 20 D HA -0.028 4.623 4.640 0.018 0.000 0.247 20 D C -0.163 176.127 176.300 -0.018 0.000 1.232 20 D CA -0.174 53.813 54.000 -0.022 0.000 0.863 20 D CB -0.324 40.471 40.800 -0.009 0.000 1.023 20 D HN 0.016 nan 8.370 nan 0.000 0.474 21 V N 1.497 121.395 119.914 -0.026 0.000 2.546 21 V HA 0.116 4.246 4.120 0.018 0.000 0.284 21 V C 0.899 176.985 176.094 -0.013 0.000 1.050 21 V CA -0.857 61.431 62.300 -0.020 0.000 0.981 21 V CB 1.246 33.053 31.823 -0.026 0.000 0.990 21 V HN 0.462 nan 8.190 nan 0.000 0.474 22 S N 2.575 118.271 115.700 -0.008 0.000 2.573 22 S HA -0.057 4.423 4.470 0.018 0.000 0.297 22 S C 0.758 175.357 174.600 -0.002 0.000 1.280 22 S CA -0.221 57.977 58.200 -0.002 0.000 1.061 22 S CB 0.275 63.474 63.200 -0.002 0.000 0.812 22 S HN 0.748 nan 8.310 nan 0.000 0.500 23 D N 2.310 122.713 120.400 0.005 0.000 2.190 23 D HA -0.124 4.526 4.640 0.018 0.000 0.200 23 D C 2.062 178.363 176.300 0.001 0.000 0.992 23 D CA 1.686 55.690 54.000 0.006 0.000 0.854 23 D CB -0.453 40.355 40.800 0.014 0.000 0.936 23 D HN 0.657 nan 8.370 nan 0.000 0.462 24 S N 0.047 115.747 115.700 0.001 0.000 2.365 24 S HA -0.268 4.213 4.470 0.018 0.000 0.221 24 S C 1.943 176.540 174.600 -0.005 0.000 1.037 24 S CA 1.718 59.917 58.200 -0.002 0.000 1.060 24 S CB -0.225 62.974 63.200 -0.002 0.000 0.974 24 S HN 0.073 nan 8.310 nan 0.000 0.427 25 E N 0.977 121.173 120.200 -0.007 0.000 2.072 25 E HA -0.031 4.330 4.350 0.018 0.000 0.191 25 E C 2.138 178.729 176.600 -0.014 0.000 0.985 25 E CA 1.296 57.689 56.400 -0.011 0.000 0.801 25 E CB -0.235 29.458 29.700 -0.013 0.000 0.750 25 E HN 0.580 nan 8.360 nan 0.000 0.452 26 K N 0.372 120.764 120.400 -0.014 0.000 2.000 26 K HA -0.217 4.113 4.320 0.018 0.000 0.218 26 K C 2.215 178.806 176.600 -0.015 0.000 1.053 26 K CA 1.964 58.241 56.287 -0.017 0.000 0.946 26 K CB -0.255 32.236 32.500 -0.016 0.000 0.723 26 K HN 0.033 nan 8.250 nan 0.000 0.446 27 K N 0.363 120.757 120.400 -0.010 0.000 2.074 27 K HA -0.196 4.135 4.320 0.018 0.000 0.209 27 K C 2.285 178.879 176.600 -0.010 0.000 1.048 27 K CA 1.416 57.698 56.287 -0.008 0.000 0.926 27 K CB -0.275 32.223 32.500 -0.004 0.000 0.713 27 K HN 0.215 nan 8.250 nan 0.000 0.444 28 A N 1.093 123.907 122.820 -0.011 0.000 1.851 28 A HA -0.212 4.118 4.320 0.018 0.000 0.216 28 A C 2.330 179.905 177.584 -0.016 0.000 1.195 28 A CA 2.382 54.412 52.037 -0.012 0.000 0.622 28 A CB -1.198 17.795 19.000 -0.011 0.000 0.831 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 T N -0.174 114.368 114.554 -0.020 0.000 2.652 29 T HA -0.147 4.214 4.350 0.018 0.000 0.267 29 T C 1.872 176.555 174.700 -0.028 0.000 1.039 29 T CA 1.707 63.792 62.100 -0.025 0.000 1.153 29 T CB -0.640 68.211 68.868 -0.028 0.000 0.863 29 T HN 0.151 nan 8.240 nan 0.000 0.428 30 V N 1.990 121.890 119.914 -0.025 0.000 2.439 30 V HA -0.198 3.933 4.120 0.018 0.000 0.253 30 V C 2.605 178.686 176.094 -0.022 0.000 1.074 30 V CA 1.700 63.986 62.300 -0.025 0.000 1.076 30 V CB -0.613 31.198 31.823 -0.019 0.000 0.664 30 V HN 0.470 nan 8.190 nan 0.000 0.461 31 E N -0.366 119.823 120.200 -0.018 0.000 2.076 31 E HA -0.125 4.236 4.350 0.018 0.000 0.190 31 E C 2.084 178.674 176.600 -0.017 0.000 0.979 31 E CA 0.751 57.143 56.400 -0.014 0.000 0.807 31 E CB -0.608 29.086 29.700 -0.009 0.000 0.761 31 E HN 0.487 nan 8.360 nan 0.000 0.454 32 L N 1.094 122.304 121.223 -0.021 0.000 2.012 32 L HA -0.130 4.221 4.340 0.018 0.000 0.210 32 L C 2.168 179.016 176.870 -0.036 0.000 1.073 32 L CA 1.514 56.339 54.840 -0.025 0.000 0.748 32 L CB -0.761 41.282 42.059 -0.027 0.000 0.891 32 L HN 0.052 nan 8.230 nan 0.000 0.431 33 L N -0.548 120.647 121.223 -0.047 0.000 1.976 33 L HA -0.215 4.136 4.340 0.018 0.000 0.209 33 L C 2.404 179.237 176.870 -0.061 0.000 1.071 33 L CA 1.475 56.273 54.840 -0.070 0.000 0.746 33 L CB -0.948 41.069 42.059 -0.070 0.000 0.890 33 L HN 0.348 nan 8.230 nan 0.000 0.432 34 N N 0.040 118.716 118.700 -0.039 0.000 2.258 34 N HA -0.210 4.541 4.740 0.018 0.000 0.187 34 N C 1.925 177.428 175.510 -0.011 0.000 1.012 34 N CA 1.181 54.216 53.050 -0.025 0.000 0.870 34 N CB -0.154 38.324 38.487 -0.015 0.000 0.977 34 N HN 0.307 nan 8.380 nan 0.000 0.434 35 R N 0.701 121.195 120.500 -0.010 0.000 2.070 35 R HA -0.075 4.275 4.340 0.018 0.000 0.232 35 R C 2.099 178.415 176.300 0.028 0.000 1.138 35 R CA 1.204 57.309 56.100 0.008 0.000 0.936 35 R CB -0.021 30.282 30.300 0.006 0.000 0.839 35 R HN 0.230 nan 8.270 nan 0.000 0.429 36 Q N 0.089 119.893 119.800 0.008 0.000 2.096 36 Q HA -0.153 4.198 4.340 0.018 0.000 0.204 36 Q C 2.271 178.296 176.000 0.042 0.000 0.982 36 Q CA 1.427 57.249 55.803 0.032 0.000 0.850 36 Q CB -0.583 28.068 28.738 -0.144 0.000 0.901 36 Q HN 0.225 nan 8.270 nan 0.000 0.422 37 V N 1.524 121.407 119.914 -0.053 0.000 2.252 37 V HA -0.286 3.844 4.120 0.018 0.000 0.249 37 V C 2.416 178.553 176.094 0.071 0.000 1.056 37 V CA 1.805 64.091 62.300 -0.023 0.000 1.022 37 V CB -0.655 31.146 31.823 -0.037 0.000 0.641 37 V HN 0.278 nan 8.190 nan 0.000 0.445 38 I N -0.561 120.042 120.570 0.056 0.000 2.127 38 I HA -0.364 3.817 4.170 0.018 0.000 0.241 38 I C 2.679 178.845 176.117 0.083 0.000 1.075 38 I CA 2.176 63.510 61.300 0.058 0.000 1.334 38 I CB -0.470 37.553 38.000 0.039 0.000 1.040 38 I HN 0.397 nan 8.210 nan 0.000 0.405 39 Q N 0.462 120.329 119.800 0.112 0.000 2.061 39 Q HA -0.230 4.121 4.340 0.018 0.000 0.204 39 Q C 2.263 178.317 176.000 0.090 0.000 0.984 39 Q CA 2.016 57.879 55.803 0.099 0.000 0.846 39 Q CB -0.063 28.752 28.738 0.128 0.000 0.902 39 Q HN 0.333 nan 8.270 nan 0.000 0.421 40 F N 0.468 120.380 119.950 -0.062 0.000 2.084 40 F HA -0.161 4.376 4.527 0.017 0.000 0.296 40 F C 2.145 177.914 175.800 -0.052 0.000 1.111 40 F CA 0.973 58.931 58.000 -0.069 0.000 1.224 40 F CB -0.452 38.523 39.000 -0.041 0.000 0.991 40 F HN 0.091 nan 8.300 nan 0.000 0.471 41 I N -0.007 120.667 120.570 0.173 0.000 2.145 41 I HA -0.362 3.819 4.170 0.018 0.000 0.244 41 I C 2.196 178.331 176.117 0.030 0.000 1.075 41 I CA 2.070 63.420 61.300 0.083 0.000 1.332 41 I CB -0.506 37.533 38.000 0.064 0.000 1.033 41 I HN 0.138 nan 8.210 nan 0.000 0.410 42 D N 0.716 121.127 120.400 0.019 0.000 2.117 42 D HA -0.178 4.473 4.640 0.018 0.000 0.198 42 D C 1.995 178.260 176.300 -0.059 0.000 0.982 42 D CA 0.829 54.824 54.000 -0.008 0.000 0.828 42 D CB 0.019 40.821 40.800 0.004 0.000 0.967 42 D HN 0.121 nan 8.370 nan 0.000 0.464 43 L N 0.408 121.556 121.223 -0.125 0.000 2.083 43 L HA -0.114 4.237 4.340 0.018 0.000 0.209 43 L C 2.282 179.044 176.870 -0.180 0.000 1.083 43 L CA 2.146 56.845 54.840 -0.235 0.000 0.752 43 L CB -0.989 40.776 42.059 -0.490 0.000 0.899 43 L HN 0.185 nan 8.230 nan 0.000 0.433 44 S N -1.074 114.556 115.700 -0.115 0.000 2.355 44 S HA -0.199 4.282 4.470 0.018 0.000 0.222 44 S C 2.104 176.637 174.600 -0.111 0.000 1.031 44 S CA 1.390 59.544 58.200 -0.077 0.000 0.993 44 S CB -1.097 62.092 63.200 -0.019 0.000 0.859 44 S HN 0.465 nan 8.310 nan 0.000 0.453 45 L N 0.840 122.014 121.223 -0.082 0.000 2.081 45 L HA -0.099 4.251 4.340 0.018 0.000 0.212 45 L C 2.648 179.436 176.870 -0.137 0.000 1.080 45 L CA 1.506 56.297 54.840 -0.082 0.000 0.754 45 L CB -0.591 41.458 42.059 -0.017 0.000 0.893 45 L HN 0.359 nan 8.230 nan 0.000 0.433 46 I N -0.901 119.582 120.570 -0.145 0.000 2.202 46 I HA -0.271 3.910 4.170 0.018 0.000 0.242 46 I C 2.469 178.383 176.117 -0.338 0.000 1.091 46 I CA 1.514 62.663 61.300 -0.252 0.000 1.368 46 I CB -0.503 37.380 38.000 -0.195 0.000 1.058 46 I HN 0.256 nan 8.210 nan 0.000 0.410 47 T N 0.598 115.033 114.554 -0.198 0.000 2.699 47 T HA -0.199 4.162 4.350 0.018 0.000 0.268 47 T C 1.999 176.504 174.700 -0.323 0.000 1.036 47 T CA 1.187 63.193 62.100 -0.156 0.000 1.147 47 T CB -0.141 68.717 68.868 -0.017 0.000 0.862 47 T HN 0.133 nan 8.240 nan 0.000 0.446 48 K N 0.748 120.874 120.400 -0.457 0.000 2.097 48 K HA -0.021 4.309 4.320 0.018 0.000 0.205 48 K C 2.462 178.590 176.600 -0.786 0.000 1.050 48 K CA 1.093 56.876 56.287 -0.840 0.000 0.938 48 K CB -0.354 31.493 32.500 -1.087 0.000 0.718 48 K HN 0.321 nan 8.250 nan 0.000 0.442 49 Q N 0.679 120.246 119.800 -0.390 0.000 2.020 49 Q HA -0.083 4.267 4.340 0.018 0.000 0.202 49 Q C 1.823 177.767 176.000 -0.093 0.000 0.982 49 Q CA 2.235 58.007 55.803 -0.051 0.000 0.838 49 Q CB -0.395 28.304 28.738 -0.065 0.000 0.899 49 Q HN 0.229 nan 8.270 nan 0.000 0.423 50 A N -0.379 122.239 122.820 -0.337 0.000 1.858 50 A HA -0.240 4.090 4.320 0.018 0.000 0.216 50 A C 2.039 179.399 177.584 -0.373 0.000 1.190 50 A CA 1.941 53.684 52.037 -0.490 0.000 0.617 50 A CB -1.345 17.463 19.000 -0.319 0.000 0.827 50 A HN 0.766 nan 8.150 nan 0.000 0.443 51 H N -1.751 117.123 119.070 -0.328 0.000 2.321 51 H HA -0.246 4.318 4.556 0.014 0.000 0.295 51 H C 1.819 177.217 175.328 0.117 0.000 1.102 51 H CA 2.598 58.509 56.048 -0.228 0.000 1.266 51 H CB -0.303 29.165 29.762 -0.490 0.000 1.363 51 H HN 0.609 nan 8.280 nan 0.000 0.492 52 W N 0.667 121.931 121.300 -0.060 0.000 2.388 52 W HA -0.002 4.665 4.660 0.011 0.000 0.294 52 W C 1.202 177.730 176.519 0.015 0.000 1.212 52 W CA 0.858 58.188 57.345 -0.024 0.000 1.271 52 W CB -0.514 28.983 29.460 0.062 0.000 1.126 52 W HN 0.387 nan 8.180 nan 0.000 0.535 53 N N 0.246 119.087 118.700 0.235 0.000 2.251 53 N HA 0.059 4.810 4.740 0.018 0.000 0.217 53 N C 0.486 176.127 175.510 0.219 0.000 1.124 53 N CA 0.181 53.357 53.050 0.211 0.000 0.843 53 N CB 0.026 38.659 38.487 0.244 0.000 1.024 53 N HN 0.208 nan 8.380 nan 0.000 0.501 54 M N -0.338 119.353 119.600 0.152 0.000 2.368 54 M HA 0.517 5.007 4.480 0.018 0.000 0.311 54 M C -0.331 176.112 176.300 0.238 0.000 1.168 54 M CA -0.229 55.237 55.300 0.277 0.000 1.044 54 M CB 1.403 34.146 32.600 0.238 0.000 1.506 54 M HN -0.238 nan 8.290 nan 0.000 0.475 55 R N -0.166 120.454 120.500 0.200 0.000 2.692 55 R HA 0.770 5.121 4.340 0.018 0.000 0.269 55 R C -0.736 175.608 176.300 0.073 0.000 1.030 55 R CA -0.152 55.933 56.100 -0.024 0.000 0.882 55 R CB 2.278 32.540 30.300 -0.063 0.000 1.250 55 R HN 1.186 nan 8.270 nan 0.000 0.465 56 G N 0.427 109.236 108.800 0.016 0.000 2.352 56 G HA2 0.224 4.195 3.960 0.018 0.000 0.324 56 G HA3 0.224 4.195 3.960 0.018 0.000 0.324 56 G C -1.220 173.736 174.900 0.093 0.000 1.249 56 G CA -0.539 44.594 45.100 0.056 0.000 1.053 56 G HN 0.769 nan 8.290 nan 0.000 0.492 57 A N -0.269 122.594 122.820 0.072 0.000 2.511 57 A HA 0.522 4.853 4.320 0.018 0.000 0.242 57 A C 1.250 178.882 177.584 0.080 0.000 1.069 57 A CA 1.645 53.719 52.037 0.063 0.000 0.763 57 A CB -0.188 18.835 19.000 0.038 0.000 1.001 57 A HN 2.563 nan 8.150 nan 0.000 0.498 58 N N 0.035 118.774 118.700 0.065 0.000 2.725 58 N HA -0.252 4.498 4.740 0.018 0.000 0.249 58 N C 0.010 175.549 175.510 0.050 0.000 1.103 58 N CA 1.429 54.498 53.050 0.032 0.000 0.707 58 N CB -1.809 36.673 38.487 -0.008 0.000 1.043 58 N HN 0.796 nan 8.380 nan 0.000 0.553 59 F N 0.441 120.377 119.950 -0.024 0.000 2.031 59 F HA -0.099 4.431 4.527 0.005 0.000 0.295 59 F C 2.100 177.890 175.800 -0.017 0.000 1.133 59 F CA 1.767 59.752 58.000 -0.024 0.000 1.188 59 F CB -0.624 38.347 39.000 -0.048 0.000 0.974 59 F HN 0.188 nan 8.300 nan 0.000 0.473 60 I N 1.373 121.678 120.570 -0.443 0.000 2.145 60 I HA -0.299 3.882 4.170 0.018 0.000 0.244 60 I C 2.465 178.382 176.117 -0.334 0.000 1.075 60 I CA 1.819 62.806 61.300 -0.522 0.000 1.332 60 I CB -1.245 36.699 38.000 -0.093 0.000 1.033 60 I HN 0.332 nan 8.210 nan 0.000 0.410 61 A N -0.647 122.045 122.820 -0.213 0.000 1.883 61 A HA -0.170 4.161 4.320 0.018 0.000 0.217 61 A C 2.392 179.831 177.584 -0.241 0.000 1.186 61 A CA 2.299 54.219 52.037 -0.194 0.000 0.624 61 A CB -1.274 17.631 19.000 -0.158 0.000 0.822 61 A HN 0.334 nan 8.150 nan 0.000 0.444 62 V N -0.194 119.579 119.914 -0.235 0.000 2.358 62 V HA -0.262 3.869 4.120 0.018 0.000 0.246 62 V C 2.486 178.428 176.094 -0.254 0.000 1.047 62 V CA 2.066 64.229 62.300 -0.230 0.000 1.035 62 V CB -1.032 30.708 31.823 -0.137 0.000 0.658 62 V HN 0.805 nan 8.190 nan 0.000 0.452 63 H N 0.696 119.497 119.070 -0.448 0.000 2.289 63 H HA -0.212 4.351 4.556 0.012 0.000 0.296 63 H C 2.327 177.547 175.328 -0.181 0.000 1.091 63 H CA 2.413 58.209 56.048 -0.420 0.000 1.274 63 H CB 0.192 29.373 29.762 -0.968 0.000 1.364 63 H HN 0.562 nan 8.280 nan 0.000 0.490 64 E N 0.229 120.276 120.200 -0.255 0.000 2.072 64 E HA -0.156 4.205 4.350 0.018 0.000 0.190 64 E C 2.552 178.924 176.600 -0.380 0.000 0.982 64 E CA 0.791 57.028 56.400 -0.272 0.000 0.803 64 E CB -0.100 29.499 29.700 -0.169 0.000 0.755 64 E HN 0.460 nan 8.360 nan 0.000 0.453 65 M N 0.796 120.144 119.600 -0.419 0.000 2.082 65 M HA -0.228 4.263 4.480 0.018 0.000 0.258 65 M C 1.892 177.587 176.300 -1.009 0.000 1.069 65 M CA 1.385 56.311 55.300 -0.624 0.000 1.102 65 M CB 0.003 32.266 32.600 -0.562 0.000 1.336 65 M HN 0.113 nan 8.290 nan 0.000 0.404 66 L N 0.953 121.713 121.223 -0.771 0.000 2.042 66 L HA -0.261 4.089 4.340 0.018 0.000 0.210 66 L C 2.201 178.686 176.870 -0.642 0.000 1.076 66 L CA 1.945 56.361 54.840 -0.706 0.000 0.749 66 L CB -1.444 40.398 42.059 -0.361 0.000 0.893 66 L HN 0.383 nan 8.230 nan 0.000 0.432 67 D N -0.800 119.210 120.400 -0.650 0.000 2.149 67 D HA -0.151 4.500 4.640 0.018 0.000 0.198 67 D C 2.086 178.147 176.300 -0.398 0.000 0.990 67 D CA 1.327 54.969 54.000 -0.596 0.000 0.839 67 D CB -0.032 40.421 40.800 -0.578 0.000 0.948 67 D HN 0.398 nan 8.370 nan 0.000 0.460 68 G N -0.039 108.504 108.800 -0.428 0.000 2.418 68 G HA2 -0.258 3.713 3.960 0.018 0.000 0.217 68 G HA3 -0.258 3.713 3.960 0.018 0.000 0.217 68 G C 1.435 176.225 174.900 -0.183 0.000 1.158 68 G CA 0.357 45.287 45.100 -0.284 0.000 0.771 68 G HN 0.179 nan 8.290 nan 0.000 0.545 69 F N 0.891 120.580 119.950 -0.436 0.000 2.126 69 F HA 0.028 4.569 4.527 0.022 0.000 0.299 69 F C 2.640 178.344 175.800 -0.161 0.000 1.096 69 F CA 0.866 58.522 58.000 -0.574 0.000 1.255 69 F CB -1.023 37.627 39.000 -0.584 0.000 0.997 69 F HN 0.072 nan 8.300 nan 0.000 0.479 70 R N 0.038 120.543 120.500 0.007 0.000 2.096 70 R HA -0.178 4.172 4.340 0.018 0.000 0.240 70 R C 2.149 178.463 176.300 0.023 0.000 1.139 70 R CA 2.236 58.324 56.100 -0.021 0.000 0.952 70 R CB -0.632 29.561 30.300 -0.177 0.000 0.854 70 R HN 0.226 nan 8.270 nan 0.000 0.436 71 T N 0.460 115.007 114.554 -0.011 0.000 2.720 71 T HA -0.160 4.201 4.350 0.018 0.000 0.268 71 T C 1.749 176.501 174.700 0.087 0.000 1.037 71 T CA 1.515 63.623 62.100 0.014 0.000 1.144 71 T CB -0.267 68.590 68.868 -0.019 0.000 0.864 71 T HN 0.469 nan 8.240 nan 0.000 0.444 72 A N 0.987 123.915 122.820 0.180 0.000 1.898 72 A HA 0.026 4.357 4.320 0.018 0.000 0.216 72 A C 2.184 179.996 177.584 0.380 0.000 1.181 72 A CA 1.029 53.237 52.037 0.284 0.000 0.620 72 A CB -0.746 18.611 19.000 0.594 0.000 0.819 72 A HN 0.324 nan 8.150 nan 0.000 0.442 73 L N 0.090 121.567 121.223 0.424 0.000 1.971 73 L HA -0.188 4.163 4.340 0.018 0.000 0.215 73 L C 2.443 179.513 176.870 0.333 0.000 1.072 73 L CA 1.788 56.884 54.840 0.427 0.000 0.758 73 L CB -0.820 41.386 42.059 0.244 0.000 0.889 73 L HN 0.427 nan 8.230 nan 0.000 0.433 74 I N -1.529 119.151 120.570 0.183 0.000 2.248 74 I HA -0.426 3.754 4.170 0.018 0.000 0.248 74 I C 2.803 178.965 176.117 0.074 0.000 1.107 74 I CA 1.386 62.752 61.300 0.109 0.000 1.373 74 I CB -0.450 37.582 38.000 0.053 0.000 1.055 74 I HN 0.511 nan 8.210 nan 0.000 0.418 75 C N 0.885 120.213 119.300 0.046 0.000 2.442 75 C HA -0.200 4.270 4.460 0.018 0.000 0.279 75 C C 2.937 177.893 174.990 -0.057 0.000 1.237 75 C CA 1.117 60.106 59.018 -0.049 0.000 1.722 75 C CB -1.163 26.492 27.740 -0.142 0.000 2.056 75 C HN 0.472 nan 8.230 nan 0.000 0.469 76 H N 0.562 119.655 119.070 0.040 0.000 2.319 76 H HA -0.144 4.423 4.556 0.017 0.000 0.299 76 H C 2.357 177.582 175.328 -0.172 0.000 1.092 76 H CA 2.037 58.055 56.048 -0.051 0.000 1.302 76 H CB -1.006 28.759 29.762 0.005 0.000 1.373 76 H HN 0.611 nan 8.280 nan 0.000 0.497 77 L N 0.662 121.892 121.223 0.013 0.000 1.997 77 L HA -0.236 4.114 4.340 0.018 0.000 0.216 77 L C 2.630 179.459 176.870 -0.069 0.000 1.074 77 L CA 1.916 56.702 54.840 -0.090 0.000 0.763 77 L CB -0.548 41.565 42.059 0.090 0.000 0.890 77 L HN 0.221 nan 8.230 nan 0.000 0.434 78 A N -0.853 121.954 122.820 -0.023 0.000 1.972 78 A HA -0.186 4.144 4.320 0.018 0.000 0.219 78 A C 2.170 179.727 177.584 -0.045 0.000 1.169 78 A CA 2.175 54.195 52.037 -0.028 0.000 0.635 78 A CB -1.031 17.959 19.000 -0.017 0.000 0.810 78 A HN 0.602 nan 8.150 nan 0.000 0.446 79 T N 0.053 114.576 114.554 -0.052 0.000 2.821 79 T HA -0.111 4.249 4.350 0.018 0.000 0.267 79 T C 1.924 176.582 174.700 -0.069 0.000 1.046 79 T CA 1.695 63.763 62.100 -0.054 0.000 1.139 79 T CB -0.284 68.558 68.868 -0.043 0.000 0.871 79 T HN 0.478 nan 8.240 nan 0.000 0.454 80 M N 0.970 120.507 119.600 -0.105 0.000 2.123 80 M HA 0.034 4.524 4.480 0.018 0.000 0.263 80 M C 2.937 179.184 176.300 -0.089 0.000 1.069 80 M CA 1.441 56.667 55.300 -0.124 0.000 1.133 80 M CB -0.552 31.921 32.600 -0.212 0.000 1.356 80 M HN 0.289 nan 8.290 nan 0.000 0.415 81 A N 0.599 123.373 122.820 -0.078 0.000 1.917 81 A HA -0.228 4.103 4.320 0.018 0.000 0.219 81 A C 1.934 179.492 177.584 -0.043 0.000 1.182 81 A CA 2.098 54.104 52.037 -0.052 0.000 0.633 81 A CB -0.837 18.140 19.000 -0.038 0.000 0.819 81 A HN 0.560 nan 8.150 nan 0.000 0.448 82 E N -1.312 118.862 120.200 -0.043 0.000 2.106 82 E HA -0.204 4.156 4.350 0.018 0.000 0.192 82 E C 2.304 178.880 176.600 -0.041 0.000 0.984 82 E CA 1.116 57.494 56.400 -0.038 0.000 0.806 82 E CB -0.103 29.575 29.700 -0.035 0.000 0.750 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 R N 1.242 121.714 120.500 -0.047 0.000 2.081 83 R HA -0.095 4.255 4.340 0.018 0.000 0.235 83 R C 1.930 178.204 176.300 -0.044 0.000 1.131 83 R CA 1.697 57.769 56.100 -0.047 0.000 0.960 83 R CB -0.771 29.498 30.300 -0.052 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N -0.246 122.547 122.820 -0.045 0.000 1.865 84 A HA -0.121 4.210 4.320 0.018 0.000 0.217 84 A C 2.341 179.904 177.584 -0.035 0.000 1.191 84 A CA 1.952 53.966 52.037 -0.039 0.000 0.623 84 A CB -0.933 18.044 19.000 -0.038 0.000 0.826 84 A HN 0.173 nan 8.150 nan 0.000 0.444 85 V N 0.105 119.999 119.914 -0.033 0.000 2.469 85 V HA -0.323 3.808 4.120 0.018 0.000 0.251 85 V C 2.564 178.636 176.094 -0.037 0.000 1.064 85 V CA 2.254 64.536 62.300 -0.030 0.000 1.066 85 V CB -0.994 30.813 31.823 -0.026 0.000 0.667 85 V HN 0.650 nan 8.190 nan 0.000 0.461 86 Q N -0.504 119.271 119.800 -0.041 0.000 2.167 86 Q HA -0.017 4.334 4.340 0.018 0.000 0.202 86 Q C 1.938 177.904 176.000 -0.057 0.000 0.970 86 Q CA 1.053 56.826 55.803 -0.049 0.000 0.855 86 Q CB -0.096 28.615 28.738 -0.046 0.000 0.911 86 Q HN 0.539 nan 8.270 nan 0.000 0.438 87 L N -0.706 120.488 121.223 -0.048 0.000 2.612 87 L HA 0.146 4.496 4.340 0.018 0.000 0.230 87 L C 1.007 177.851 176.870 -0.044 0.000 1.140 87 L CA 0.416 55.227 54.840 -0.047 0.000 0.896 87 L CB -0.018 42.018 42.059 -0.038 0.000 1.065 87 L HN 0.445 nan 8.230 nan 0.000 0.447 88 G N -0.576 108.197 108.800 -0.044 0.000 2.175 88 G HA2 -0.222 3.749 3.960 0.018 0.000 0.244 88 G HA3 -0.222 3.749 3.960 0.018 0.000 0.244 88 G C 0.587 175.477 174.900 -0.018 0.000 0.982 88 G CA -0.163 44.917 45.100 -0.033 0.000 0.641 88 G HN 0.500 nan 8.290 nan 0.000 0.527 89 G N -1.160 107.628 108.800 -0.020 0.000 2.508 89 G HA2 0.611 4.581 3.960 0.018 0.000 0.278 89 G HA3 0.611 4.581 3.960 0.018 0.000 0.278 89 G C -0.399 174.494 174.900 -0.012 0.000 1.389 89 G CA 0.173 45.265 45.100 -0.014 0.000 1.050 89 G HN 1.020 nan 8.290 nan 0.000 0.522 90 V N 0.242 120.150 119.914 -0.009 0.000 2.483 90 V HA 0.596 4.727 4.120 0.018 0.000 0.297 90 V C 0.427 176.516 176.094 -0.009 0.000 1.027 90 V CA -0.790 61.506 62.300 -0.007 0.000 0.855 90 V CB 1.203 33.025 31.823 -0.002 0.000 0.995 90 V HN 1.048 nan 8.190 nan 0.000 0.424 91 A N 6.470 129.284 122.820 -0.011 0.000 2.409 91 A HA 0.703 5.034 4.320 0.018 0.000 0.267 91 A C -0.448 177.132 177.584 -0.005 0.000 1.127 91 A CA -0.066 51.964 52.037 -0.012 0.000 0.795 91 A CB -0.011 18.980 19.000 -0.015 0.000 1.061 91 A HN 0.808 nan 8.150 nan 0.000 0.502 92 L N 3.079 124.300 121.223 -0.004 0.000 2.294 92 L HA 0.611 4.961 4.340 0.018 0.000 0.283 92 L C 0.907 177.782 176.870 0.007 0.000 1.015 92 L CA -0.131 54.711 54.840 0.003 0.000 0.831 92 L CB 1.793 43.855 42.059 0.004 0.000 1.217 92 L HN 0.862 nan 8.230 nan 0.000 0.420 93 G N 0.729 109.536 108.800 0.011 0.000 4.908 93 G HA2 0.121 4.092 3.960 0.018 0.000 0.267 93 G HA3 0.121 4.092 3.960 0.018 0.000 0.267 93 G C 0.210 175.123 174.900 0.020 0.000 0.958 93 G CA -0.067 45.043 45.100 0.017 0.000 0.743 93 G HN 0.508 nan 8.290 nan 0.000 0.410 94 T N -2.494 112.072 114.554 0.019 0.000 2.882 94 T HA 0.371 4.732 4.350 0.018 0.000 0.287 94 T C 1.660 176.375 174.700 0.025 0.000 1.014 94 T CA 0.451 62.564 62.100 0.021 0.000 1.049 94 T CB 1.611 70.490 68.868 0.018 0.000 1.001 94 T HN -0.108 nan 8.240 nan 0.000 0.525 95 T N 1.819 116.389 114.554 0.027 0.000 2.635 95 T HA -0.210 4.151 4.350 0.018 0.000 0.267 95 T C 2.297 177.014 174.700 0.029 0.000 1.040 95 T CA 1.859 63.978 62.100 0.031 0.000 1.156 95 T CB -0.394 68.495 68.868 0.033 0.000 0.863 95 T HN 0.793 nan 8.240 nan 0.000 0.430 96 Q N 1.163 120.978 119.800 0.025 0.000 2.077 96 Q HA -0.086 4.264 4.340 0.018 0.000 0.206 96 Q C 2.510 178.523 176.000 0.022 0.000 0.989 96 Q CA 1.325 57.141 55.803 0.023 0.000 0.853 96 Q CB -1.475 27.274 28.738 0.020 0.000 0.907 96 Q HN 0.459 nan 8.270 nan 0.000 0.418 97 V N 1.719 121.645 119.914 0.020 0.000 2.343 97 V HA -0.227 3.904 4.120 0.018 0.000 0.247 97 V C 2.552 178.660 176.094 0.022 0.000 1.051 97 V CA 1.372 63.684 62.300 0.019 0.000 1.036 97 V CB -0.529 31.304 31.823 0.017 0.000 0.654 97 V HN 0.236 nan 8.190 nan 0.000 0.451 98 I N 0.803 121.389 120.570 0.025 0.000 2.163 98 I HA -0.226 3.955 4.170 0.018 0.000 0.240 98 I C 2.502 178.637 176.117 0.029 0.000 1.081 98 I CA 1.785 63.103 61.300 0.029 0.000 1.353 98 I CB -1.734 36.285 38.000 0.032 0.000 1.054 98 I HN 0.481 nan 8.210 nan 0.000 0.407 99 N N 1.389 120.107 118.700 0.030 0.000 2.061 99 N HA -0.223 4.527 4.740 0.018 0.000 0.193 99 N C 1.941 177.468 175.510 0.028 0.000 1.030 99 N CA 2.653 55.722 53.050 0.032 0.000 0.856 99 N CB 0.121 38.627 38.487 0.032 0.000 1.023 99 N HN 0.491 nan 8.380 nan 0.000 0.424 100 S N 0.046 115.761 115.700 0.024 0.000 2.348 100 S HA 0.038 4.518 4.470 0.018 0.000 0.219 100 S C 1.878 176.490 174.600 0.020 0.000 1.033 100 S CA 0.541 58.754 58.200 0.021 0.000 0.974 100 S CB -0.276 62.935 63.200 0.018 0.000 0.868 100 S HN 0.281 nan 8.310 nan 0.000 0.459 101 K N 1.327 121.739 120.400 0.020 0.000 2.366 101 K HA 0.074 4.404 4.320 0.018 0.000 0.198 101 K C 0.855 177.468 176.600 0.022 0.000 1.044 101 K CA 0.586 56.885 56.287 0.020 0.000 0.973 101 K CB -0.347 32.164 32.500 0.018 0.000 0.767 101 K HN 0.483 nan 8.250 nan 0.000 0.475 102 T N 2.759 117.328 114.554 0.025 0.000 2.905 102 T HA 0.010 4.371 4.350 0.018 0.000 0.299 102 T C -1.667 173.047 174.700 0.022 0.000 1.024 102 T CA -1.183 60.932 62.100 0.025 0.000 1.151 102 T CB 0.708 69.593 68.868 0.028 0.000 0.987 102 T HN 0.062 nan 8.240 nan 0.000 0.535 103 P HA 0.263 nan 4.420 nan 0.000 0.261 103 P C -0.356 176.954 177.300 0.016 0.000 1.352 103 P CA -0.028 63.082 63.100 0.016 0.000 0.891 103 P CB 0.113 31.821 31.700 0.013 0.000 1.383 104 L N 0.094 121.329 121.223 0.021 0.000 2.307 104 L HA 0.409 4.760 4.340 0.018 0.000 0.284 104 L C 0.823 177.722 176.870 0.048 0.000 1.023 104 L CA -1.111 53.747 54.840 0.031 0.000 0.810 104 L CB 1.864 43.937 42.059 0.025 0.000 1.231 104 L HN -0.173 nan 8.230 nan 0.000 0.423 105 K N 1.615 122.047 120.400 0.053 0.000 2.469 105 K HA 0.025 4.355 4.320 0.018 0.000 0.274 105 K C 0.314 176.961 176.600 0.078 0.000 0.983 105 K CA -0.022 56.296 56.287 0.051 0.000 0.974 105 K CB 0.770 33.293 32.500 0.038 0.000 0.913 105 K HN 0.589 nan 8.250 nan 0.000 0.493 106 S N 2.633 118.374 115.700 0.068 0.000 2.560 106 S HA -0.057 4.424 4.470 0.018 0.000 0.284 106 S C -0.784 173.890 174.600 0.124 0.000 1.327 106 S CA -0.342 57.916 58.200 0.095 0.000 1.055 106 S CB 0.124 63.365 63.200 0.068 0.000 0.868 106 S HN 0.450 nan 8.310 nan 0.000 0.506 107 Y N 5.127 125.457 120.300 0.049 0.000 2.319 107 Y HA 0.350 4.910 4.550 0.018 0.000 0.328 107 Y C -1.968 173.964 175.900 0.055 0.000 1.133 107 Y CA -1.963 56.173 58.100 0.061 0.000 1.265 107 Y CB 0.626 39.139 38.460 0.088 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.056 nan 4.420 nan 0.000 0.256 108 P C -0.594 176.675 177.300 -0.051 0.000 1.189 108 P CA 0.481 63.427 63.100 -0.257 0.000 0.808 108 P CB 0.171 31.596 31.700 -0.458 0.000 0.793 109 L N 2.992 124.241 121.223 0.043 0.000 2.715 109 L HA 0.109 4.459 4.340 0.018 0.000 0.238 109 L C 0.681 177.572 176.870 0.034 0.000 1.212 109 L CA 0.982 55.885 54.840 0.104 0.000 1.017 109 L CB -1.011 41.113 42.059 0.108 0.000 1.269 109 L HN 0.323 nan 8.230 nan 0.000 0.452 110 D N -2.020 118.351 120.400 -0.047 0.000 2.563 110 D HA 0.153 4.803 4.640 0.018 0.000 0.256 110 D C 0.372 176.566 176.300 -0.177 0.000 1.400 110 D CA -0.319 53.644 54.000 -0.063 0.000 0.800 110 D CB -0.034 40.766 40.800 0.001 0.000 1.145 110 D HN 0.244 nan 8.370 nan 0.000 0.501 111 I N -2.942 117.414 120.570 -0.357 0.000 2.924 111 I HA 0.678 4.858 4.170 0.018 0.000 0.316 111 I C -0.099 175.618 176.117 -0.666 0.000 1.014 111 I CA -0.872 60.188 61.300 -0.399 0.000 1.106 111 I CB 1.641 39.354 38.000 -0.479 0.000 1.311 111 I HN -0.205 nan 8.210 nan 0.000 0.502 112 H N -0.702 118.337 119.070 -0.052 0.000 2.237 112 H HA 0.177 4.743 4.556 0.016 0.000 0.187 112 H C 0.370 175.809 175.328 0.185 0.000 0.879 112 H CA -0.281 55.848 56.048 0.136 0.000 0.932 112 H CB -0.110 29.705 29.762 0.089 0.000 1.159 112 H HN 0.589 nan 8.280 nan 0.000 0.388 113 N N 2.197 121.022 118.700 0.208 0.000 2.294 113 N HA -0.094 4.656 4.740 0.018 0.000 0.248 113 N C 1.400 177.043 175.510 0.222 0.000 1.242 113 N CA 0.345 53.496 53.050 0.169 0.000 0.848 113 N CB 1.089 39.633 38.487 0.095 0.000 1.084 113 N HN 0.025 nan 8.380 nan 0.000 0.457 114 V N 3.507 123.550 119.914 0.216 0.000 2.231 114 V HA -0.286 3.844 4.120 0.018 0.000 0.248 114 V C 2.429 178.628 176.094 0.175 0.000 1.054 114 V CA 1.686 64.118 62.300 0.219 0.000 1.015 114 V CB -0.562 31.361 31.823 0.168 0.000 0.638 114 V HN 0.689 nan 8.190 nan 0.000 0.444 115 Q N -0.521 119.348 119.800 0.114 0.000 2.197 115 Q HA -0.244 4.106 4.340 0.018 0.000 0.207 115 Q C 2.010 178.057 176.000 0.077 0.000 0.984 115 Q CA 1.767 57.618 55.803 0.082 0.000 0.869 115 Q CB -0.635 28.136 28.738 0.055 0.000 0.906 115 Q HN 0.663 nan 8.270 nan 0.000 0.426 116 D N -0.304 120.135 120.400 0.065 0.000 2.078 116 D HA -0.139 4.511 4.640 0.018 0.000 0.193 116 D C 1.884 178.203 176.300 0.032 0.000 0.990 116 D CA 1.015 55.013 54.000 -0.004 0.000 0.827 116 D CB -0.272 40.469 40.800 -0.098 0.000 0.975 116 D HN 0.359 nan 8.370 nan 0.000 0.451 117 H N -0.154 118.982 119.070 0.110 0.000 2.387 117 H HA -0.091 4.477 4.556 0.020 0.000 0.299 117 H C 2.217 177.645 175.328 0.166 0.000 1.099 117 H CA 0.628 56.795 56.048 0.200 0.000 1.315 117 H CB -0.178 29.713 29.762 0.216 0.000 1.380 117 H HN 0.097 nan 8.280 nan 0.000 0.513 118 L N 1.166 122.522 121.223 0.222 0.000 2.012 118 L HA -0.176 4.175 4.340 0.018 0.000 0.210 118 L C 2.471 179.414 176.870 0.121 0.000 1.073 118 L CA 1.628 56.547 54.840 0.132 0.000 0.748 118 L CB -0.496 41.612 42.059 0.081 0.000 0.891 118 L HN 0.101 nan 8.230 nan 0.000 0.431 119 K N -0.882 119.580 120.400 0.103 0.000 2.032 119 K HA -0.172 4.158 4.320 0.018 0.000 0.209 119 K C 2.037 178.697 176.600 0.101 0.000 1.048 119 K CA 1.252 57.587 56.287 0.079 0.000 0.927 119 K CB -0.129 32.398 32.500 0.045 0.000 0.712 119 K HN 0.248 nan 8.250 nan 0.000 0.441 120 E N 0.931 121.204 120.200 0.122 0.000 2.051 120 E HA -0.159 4.201 4.350 0.018 0.000 0.192 120 E C 2.163 178.948 176.600 0.310 0.000 0.991 120 E CA 1.053 57.546 56.400 0.155 0.000 0.799 120 E CB -0.215 29.512 29.700 0.045 0.000 0.748 120 E HN 0.296 nan 8.360 nan 0.000 0.449 121 L N 0.586 122.020 121.223 0.352 0.000 2.027 121 L HA -0.145 4.205 4.340 0.018 0.000 0.206 121 L C 2.631 179.655 176.870 0.256 0.000 1.074 121 L CA 1.120 56.153 54.840 0.322 0.000 0.745 121 L CB -0.665 41.497 42.059 0.173 0.000 0.898 121 L HN 0.054 nan 8.230 nan 0.000 0.433 122 A N 0.207 123.113 122.820 0.144 0.000 1.927 122 A HA -0.307 4.024 4.320 0.018 0.000 0.220 122 A C 1.921 179.598 177.584 0.154 0.000 1.185 122 A CA 2.426 54.533 52.037 0.117 0.000 0.639 122 A CB -0.691 18.360 19.000 0.086 0.000 0.820 122 A HN 0.413 nan 8.150 nan 0.000 0.451 123 D N -0.603 119.883 120.400 0.144 0.000 2.078 123 D HA -0.135 4.515 4.640 0.018 0.000 0.193 123 D C 2.289 178.664 176.300 0.125 0.000 0.990 123 D CA 1.393 55.463 54.000 0.116 0.000 0.827 123 D CB -0.407 40.447 40.800 0.091 0.000 0.975 123 D HN 0.446 nan 8.370 nan 0.000 0.451 124 R N 0.023 120.621 120.500 0.165 0.000 2.091 124 R HA -0.157 4.193 4.340 0.018 0.000 0.238 124 R C 2.390 178.722 176.300 0.054 0.000 1.136 124 R CA 0.817 56.984 56.100 0.112 0.000 0.959 124 R CB -1.074 29.312 30.300 0.145 0.000 0.856 124 R HN 0.343 nan 8.270 nan 0.000 0.437 125 Y N 1.579 121.874 120.300 -0.007 0.000 2.114 125 Y HA -0.169 4.391 4.550 0.017 0.000 0.284 125 Y C 2.806 178.671 175.900 -0.059 0.000 1.143 125 Y CA 1.427 59.494 58.100 -0.056 0.000 1.135 125 Y CB -0.750 37.691 38.460 -0.031 0.000 0.980 125 Y HN 0.140 nan 8.280 nan 0.000 0.499 126 A N -0.078 122.825 122.820 0.139 0.000 1.917 126 A HA -0.243 4.087 4.320 0.018 0.000 0.219 126 A C 2.152 179.746 177.584 0.017 0.000 1.182 126 A CA 2.161 54.238 52.037 0.067 0.000 0.633 126 A CB -1.104 17.938 19.000 0.071 0.000 0.819 126 A HN 0.393 nan 8.150 nan 0.000 0.448 127 I N -0.454 120.123 120.570 0.010 0.000 2.127 127 I HA -0.211 3.970 4.170 0.018 0.000 0.241 127 I C 2.492 178.583 176.117 -0.043 0.000 1.075 127 I CA 1.391 62.685 61.300 -0.010 0.000 1.334 127 I CB -0.558 37.438 38.000 -0.006 0.000 1.040 127 I HN 0.156 nan 8.210 nan 0.000 0.405 128 V N 0.629 120.481 119.914 -0.102 0.000 2.295 128 V HA -0.291 3.839 4.120 0.018 0.000 0.246 128 V C 2.646 178.658 176.094 -0.137 0.000 1.049 128 V CA 1.817 64.016 62.300 -0.168 0.000 1.024 128 V CB -1.481 30.107 31.823 -0.392 0.000 0.648 128 V HN 0.502 nan 8.190 nan 0.000 0.447 129 A N 0.866 123.607 122.820 -0.131 0.000 1.851 129 A HA -0.267 4.063 4.320 0.018 0.000 0.216 129 A C 2.092 179.643 177.584 -0.054 0.000 1.195 129 A CA 2.298 54.278 52.037 -0.095 0.000 0.622 129 A CB -0.806 18.161 19.000 -0.055 0.000 0.831 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 N N 0.126 118.806 118.700 -0.033 0.000 2.120 130 N HA -0.156 4.595 4.740 0.018 0.000 0.188 130 N C 1.501 177.001 175.510 -0.017 0.000 1.024 130 N CA 1.580 54.617 53.050 -0.021 0.000 0.852 130 N CB -0.515 37.966 38.487 -0.010 0.000 1.003 130 N HN 0.616 nan 8.380 nan 0.000 0.424 131 D N 0.844 121.236 120.400 -0.014 0.000 2.084 131 D HA -0.089 4.562 4.640 0.018 0.000 0.196 131 D C 1.919 178.223 176.300 0.007 0.000 0.985 131 D CA 0.514 54.514 54.000 -0.001 0.000 0.826 131 D CB -0.320 40.483 40.800 0.005 0.000 0.978 131 D HN -0.004 nan 8.370 nan 0.000 0.456 132 V N 0.547 120.475 119.914 0.023 0.000 2.490 132 V HA -0.165 3.965 4.120 0.018 0.000 0.250 132 V C 2.628 178.719 176.094 -0.004 0.000 1.061 132 V CA 2.166 64.490 62.300 0.039 0.000 1.064 132 V CB -0.466 31.430 31.823 0.122 0.000 0.670 132 V HN 0.166 nan 8.190 nan 0.000 0.461 133 R N -0.201 120.287 120.500 -0.020 0.000 2.096 133 R HA -0.172 4.178 4.340 0.018 0.000 0.235 133 R C 2.332 178.616 176.300 -0.027 0.000 1.127 133 R CA 1.929 58.009 56.100 -0.033 0.000 0.968 133 R CB -0.187 30.090 30.300 -0.039 0.000 0.861 133 R HN 0.503 nan 8.270 nan 0.000 0.440 134 K N -0.342 120.047 120.400 -0.019 0.000 2.031 134 K HA 0.016 4.347 4.320 0.018 0.000 0.205 134 K C 2.092 178.682 176.600 -0.017 0.000 1.049 134 K CA 1.047 57.324 56.287 -0.016 0.000 0.939 134 K CB -0.122 32.371 32.500 -0.011 0.000 0.717 134 K HN 0.196 nan 8.250 nan 0.000 0.438 135 A N 1.769 124.580 122.820 -0.014 0.000 1.997 135 A HA -0.213 4.117 4.320 0.018 0.000 0.221 135 A C 2.061 179.630 177.584 -0.025 0.000 1.172 135 A CA 1.452 53.479 52.037 -0.017 0.000 0.645 135 A CB -0.863 18.128 19.000 -0.015 0.000 0.813 135 A HN 0.230 nan 8.150 nan 0.000 0.454 136 I N -0.569 119.984 120.570 -0.028 0.000 2.194 136 I HA -0.267 3.913 4.170 0.018 0.000 0.246 136 I C 2.684 178.785 176.117 -0.027 0.000 1.093 136 I CA 1.326 62.607 61.300 -0.032 0.000 1.355 136 I CB -0.729 37.250 38.000 -0.036 0.000 1.046 136 I HN 0.413 nan 8.210 nan 0.000 0.413 137 G N 1.145 109.931 108.800 -0.024 0.000 2.404 137 G HA2 -0.233 3.737 3.960 0.018 0.000 0.215 137 G HA3 -0.233 3.737 3.960 0.018 0.000 0.215 137 G C 1.373 176.262 174.900 -0.019 0.000 1.174 137 G CA 0.721 45.808 45.100 -0.021 0.000 0.780 137 G HN 0.637 nan 8.290 nan 0.000 0.537 138 E N 0.590 120.780 120.200 -0.018 0.000 2.516 138 E HA 0.351 4.711 4.350 0.018 0.000 0.199 138 E C 0.914 177.504 176.600 -0.018 0.000 1.069 138 E CA 0.162 56.553 56.400 -0.016 0.000 0.876 138 E CB 0.001 29.693 29.700 -0.014 0.000 0.843 138 E HN 0.276 nan 8.360 nan 0.000 0.530 139 A N 1.395 124.202 122.820 -0.022 0.000 2.269 139 A HA 0.263 4.594 4.320 0.018 0.000 0.302 139 A C 0.349 177.919 177.584 -0.022 0.000 1.266 139 A CA -0.698 51.325 52.037 -0.025 0.000 0.894 139 A CB 0.840 19.822 19.000 -0.030 0.000 1.147 139 A HN -0.010 nan 8.150 nan 0.000 0.537 140 K N 1.021 121.408 120.400 -0.020 0.000 2.186 140 K HA 0.016 4.346 4.320 0.018 0.000 0.202 140 K C 0.282 176.871 176.600 -0.020 0.000 1.052 140 K CA 0.716 56.992 56.287 -0.018 0.000 0.965 140 K CB 0.072 32.563 32.500 -0.016 0.000 0.746 140 K HN 0.776 nan 8.250 nan 0.000 0.457 141 D N 1.160 121.546 120.400 -0.022 0.000 2.338 141 D HA -0.025 4.626 4.640 0.018 0.000 0.255 141 D C 0.291 176.576 176.300 -0.025 0.000 1.237 141 D CA 0.142 54.128 54.000 -0.024 0.000 0.883 141 D CB 0.568 41.352 40.800 -0.027 0.000 1.087 141 D HN 0.003 nan 8.370 nan 0.000 0.485 142 D N 3.332 123.719 120.400 -0.022 0.000 2.126 142 D HA -0.209 4.442 4.640 0.018 0.000 0.190 142 D C 1.009 177.294 176.300 -0.025 0.000 1.001 142 D CA 1.235 55.221 54.000 -0.022 0.000 0.841 142 D CB 0.138 40.926 40.800 -0.020 0.000 0.949 142 D HN 0.564 nan 8.370 nan 0.000 0.446 143 D N 0.034 120.419 120.400 -0.025 0.000 2.104 143 D HA -0.106 4.544 4.640 0.018 0.000 0.194 143 D C 2.093 178.374 176.300 -0.032 0.000 0.994 143 D CA 1.279 55.263 54.000 -0.027 0.000 0.830 143 D CB -0.647 40.136 40.800 -0.028 0.000 0.959 143 D HN 0.173 nan 8.370 nan 0.000 0.452 144 T N 0.526 115.059 114.554 -0.035 0.000 2.833 144 T HA -0.089 4.271 4.350 0.018 0.000 0.269 144 T C 1.959 176.633 174.700 -0.043 0.000 1.054 144 T CA 1.320 63.395 62.100 -0.042 0.000 1.135 144 T CB -0.234 68.609 68.868 -0.042 0.000 0.869 144 T HN 0.204 nan 8.240 nan 0.000 0.466 145 A N 1.565 124.363 122.820 -0.036 0.000 1.898 145 A HA -0.134 4.197 4.320 0.018 0.000 0.216 145 A C 2.073 179.635 177.584 -0.037 0.000 1.181 145 A CA 2.025 54.041 52.037 -0.036 0.000 0.620 145 A CB -0.847 18.135 19.000 -0.030 0.000 0.819 145 A HN 0.525 nan 8.150 nan 0.000 0.442 146 D N -0.120 120.261 120.400 -0.031 0.000 2.092 146 D HA -0.157 4.493 4.640 0.018 0.000 0.193 146 D C 1.749 178.033 176.300 -0.027 0.000 0.994 146 D CA 1.646 55.629 54.000 -0.027 0.000 0.828 146 D CB -0.233 40.554 40.800 -0.022 0.000 0.963 146 D HN 0.459 nan 8.370 nan 0.000 0.450 147 I N 0.112 120.663 120.570 -0.031 0.000 2.185 147 I HA -0.301 3.879 4.170 0.018 0.000 0.246 147 I C 2.335 178.422 176.117 -0.049 0.000 1.088 147 I CA 0.910 62.192 61.300 -0.029 0.000 1.347 147 I CB -0.312 37.660 38.000 -0.047 0.000 1.041 147 I HN 0.198 nan 8.210 nan 0.000 0.415 148 L N -0.232 120.950 121.223 -0.069 0.000 2.093 148 L HA -0.177 4.174 4.340 0.018 0.000 0.208 148 L C 2.598 179.419 176.870 -0.080 0.000 1.085 148 L CA 1.407 56.194 54.840 -0.088 0.000 0.755 148 L CB -0.940 41.075 42.059 -0.072 0.000 0.904 148 L HN 0.249 nan 8.230 nan 0.000 0.435 149 T N 0.021 114.539 114.554 -0.060 0.000 2.746 149 T HA -0.173 4.188 4.350 0.018 0.000 0.267 149 T C 2.059 176.717 174.700 -0.069 0.000 1.039 149 T CA 1.333 63.397 62.100 -0.060 0.000 1.142 149 T CB -0.239 68.603 68.868 -0.043 0.000 0.866 149 T HN 0.446 nan 8.240 nan 0.000 0.444 150 A N 1.553 124.348 122.820 -0.042 0.000 1.877 150 A HA 0.147 4.478 4.320 0.018 0.000 0.216 150 A C 2.671 180.190 177.584 -0.110 0.000 1.186 150 A CA 1.881 53.917 52.037 -0.000 0.000 0.620 150 A CB -1.197 17.860 19.000 0.095 0.000 0.822 150 A HN 0.506 nan 8.150 nan 0.000 0.443 151 A N -0.779 121.884 122.820 -0.262 0.000 1.877 151 A HA -0.126 4.205 4.320 0.018 0.000 0.216 151 A C 2.506 179.850 177.584 -0.401 0.000 1.186 151 A CA 2.298 53.912 52.037 -0.705 0.000 0.620 151 A CB -1.103 17.647 19.000 -0.417 0.000 0.822 151 A HN 0.614 nan 8.150 nan 0.000 0.443 152 S N -0.716 114.861 115.700 -0.206 0.000 2.359 152 S HA -0.261 4.220 4.470 0.018 0.000 0.224 152 S C 2.195 176.668 174.600 -0.212 0.000 1.035 152 S CA 1.888 59.992 58.200 -0.161 0.000 1.018 152 S CB -0.378 62.760 63.200 -0.102 0.000 0.876 152 S HN 0.566 nan 8.310 nan 0.000 0.448 153 R N 0.626 121.012 120.500 -0.189 0.000 2.119 153 R HA -0.123 4.228 4.340 0.018 0.000 0.246 153 R C 1.877 178.013 176.300 -0.274 0.000 1.146 153 R CA 2.196 58.190 56.100 -0.176 0.000 0.962 153 R CB -0.418 29.815 30.300 -0.112 0.000 0.863 153 R HN 0.412 nan 8.270 nan 0.000 0.442 154 D N -0.560 119.600 120.400 -0.399 0.000 2.123 154 D HA -0.103 4.548 4.640 0.018 0.000 0.200 154 D C 1.767 177.337 176.300 -1.216 0.000 0.976 154 D CA 0.668 54.215 54.000 -0.754 0.000 0.831 154 D CB -0.060 40.356 40.800 -0.639 0.000 0.974 154 D HN 0.100 nan 8.370 nan 0.000 0.469 155 L N 1.199 121.946 121.223 -0.792 0.000 2.042 155 L HA -0.182 4.169 4.340 0.018 0.000 0.210 155 L C 1.688 178.371 176.870 -0.312 0.000 1.076 155 L CA 1.702 56.221 54.840 -0.536 0.000 0.749 155 L CB -0.988 40.874 42.059 -0.328 0.000 0.893 155 L HN 0.027 nan 8.230 nan 0.000 0.432 156 D N -0.550 119.698 120.400 -0.253 0.000 2.144 156 D HA -0.199 4.452 4.640 0.018 0.000 0.199 156 D C 2.199 178.462 176.300 -0.062 0.000 0.984 156 D CA 0.994 54.920 54.000 -0.123 0.000 0.834 156 D CB 0.052 40.782 40.800 -0.116 0.000 0.955 156 D HN 0.279 nan 8.370 nan 0.000 0.465 157 K N -0.087 120.216 120.400 -0.162 0.000 2.057 157 K HA -0.081 4.250 4.320 0.018 0.000 0.206 157 K C 2.169 178.752 176.600 -0.028 0.000 1.050 157 K CA 0.737 57.003 56.287 -0.035 0.000 0.935 157 K CB -0.211 32.205 32.500 -0.139 0.000 0.715 157 K HN 0.162 nan 8.250 nan 0.000 0.439 158 F N 0.843 120.555 119.950 -0.397 0.000 2.075 158 F HA -0.257 4.282 4.527 0.021 0.000 0.297 158 F C 2.389 177.950 175.800 -0.398 0.000 1.113 158 F CA 0.063 57.602 58.000 -0.769 0.000 1.218 158 F CB -0.352 38.030 39.000 -1.030 0.000 0.984 158 F HN 0.107 nan 8.300 nan 0.000 0.472 159 L N 0.598 121.840 121.223 0.032 0.000 1.990 159 L HA -0.269 4.082 4.340 0.018 0.000 0.213 159 L C 2.186 179.154 176.870 0.163 0.000 1.072 159 L CA 1.944 56.828 54.840 0.074 0.000 0.755 159 L CB -1.281 40.844 42.059 0.111 0.000 0.889 159 L HN 0.372 nan 8.230 nan 0.000 0.432 160 W N -0.343 120.975 121.300 0.030 0.000 2.321 160 W HA -0.286 4.386 4.660 0.020 0.000 0.306 160 W C 2.233 178.914 176.519 0.269 0.000 1.217 160 W CA 1.746 59.155 57.345 0.106 0.000 1.257 160 W CB -0.815 28.687 29.460 0.070 0.000 1.145 160 W HN 0.200 nan 8.180 nan 0.000 0.509 161 F N 0.457 120.288 119.950 -0.198 0.000 2.146 161 F HA -0.148 4.389 4.527 0.017 0.000 0.298 161 F C 2.408 178.114 175.800 -0.157 0.000 1.096 161 F CA 1.300 59.096 58.000 -0.339 0.000 1.275 161 F CB -1.349 37.625 39.000 -0.043 0.000 1.008 161 F HN -0.120 nan 8.300 nan 0.000 0.480 162 I N -0.206 120.442 120.570 0.129 0.000 2.142 162 I HA -0.304 3.877 4.170 0.018 0.000 0.240 162 I C 2.310 178.440 176.117 0.022 0.000 1.078 162 I CA 1.519 62.843 61.300 0.039 0.000 1.343 162 I CB -0.604 37.356 38.000 -0.067 0.000 1.046 162 I HN 0.136 nan 8.210 nan 0.000 0.405 163 E N 0.677 120.909 120.200 0.054 0.000 2.058 163 E HA -0.204 4.156 4.350 0.018 0.000 0.194 163 E C 2.230 178.857 176.600 0.045 0.000 0.997 163 E CA 1.719 58.162 56.400 0.072 0.000 0.801 163 E CB -0.131 29.648 29.700 0.132 0.000 0.746 163 E HN 0.361 nan 8.360 nan 0.000 0.450 164 S N 0.876 116.578 115.700 0.004 0.000 2.500 164 S HA -0.067 4.413 4.470 0.018 0.000 0.239 164 S C 1.372 175.928 174.600 -0.073 0.000 0.989 164 S CA 0.486 58.661 58.200 -0.041 0.000 0.951 164 S CB -0.104 62.982 63.200 -0.191 0.000 0.759 164 S HN 0.251 nan 8.310 nan 0.000 0.523 165 N N 0.697 119.351 118.700 -0.076 0.000 2.392 165 N HA 0.189 4.939 4.740 0.018 0.000 0.177 165 N C 0.106 175.601 175.510 -0.024 0.000 1.066 165 N CA 0.199 53.205 53.050 -0.074 0.000 0.895 165 N CB 0.233 38.665 38.487 -0.092 0.000 0.988 165 N HN 0.392 nan 8.380 nan 0.000 0.457 166 I N 3.068 123.638 120.570 0.001 0.000 2.436 166 I HA -0.024 4.157 4.170 0.018 0.000 0.289 166 I C 0.994 177.122 176.117 0.018 0.000 1.083 166 I CA -0.170 61.142 61.300 0.020 0.000 1.372 166 I CB 0.452 38.473 38.000 0.034 0.000 1.408 166 I HN 0.101 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.361 4.350 0.018 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440