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 3ob0_1_L DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 V N 1.558 121.483 119.914 0.018 0.000 2.470 2 V HA 0.327 4.445 4.120 -0.003 0.000 0.276 2 V C 0.147 176.247 176.094 0.010 0.000 1.040 2 V CA 0.067 62.356 62.300 -0.017 0.000 1.008 2 V CB 1.266 33.043 31.823 -0.075 0.000 0.990 2 V HN 0.250 nan 8.190 nan 0.000 0.477 3 V N 6.884 126.800 119.914 0.003 0.000 2.398 3 V HA 0.468 4.587 4.120 -0.003 0.000 0.286 3 V C 0.069 176.177 176.094 0.024 0.000 1.026 3 V CA -0.650 61.665 62.300 0.024 0.000 0.868 3 V CB 1.655 33.494 31.823 0.028 0.000 0.982 3 V HN 0.705 nan 8.190 nan 0.000 0.443 4 M N 3.878 123.502 119.600 0.041 0.000 2.149 4 M HA 0.448 4.926 4.480 -0.003 0.000 0.342 4 M C -0.217 176.124 176.300 0.068 0.000 1.068 4 M CA -0.212 55.114 55.300 0.044 0.000 0.991 4 M CB 1.192 33.812 32.600 0.034 0.000 1.596 4 M HN 0.559 nan 8.290 nan 0.000 0.439 5 T N 3.439 118.038 114.554 0.074 0.000 2.864 5 T HA 0.417 4.765 4.350 -0.003 0.000 0.310 5 T C 0.051 174.818 174.700 0.112 0.000 1.040 5 T CA -0.600 61.552 62.100 0.087 0.000 0.977 5 T CB 1.278 70.189 68.868 0.073 0.000 0.976 5 T HN 0.492 nan 8.240 nan 0.000 0.459 6 Q N 1.548 121.426 119.800 0.129 0.000 2.259 6 Q HA 0.643 4.982 4.340 -0.003 0.000 0.246 6 Q C -0.395 175.692 176.000 0.146 0.000 0.920 6 Q CA -0.453 55.452 55.803 0.170 0.000 0.895 6 Q CB 1.338 30.195 28.738 0.198 0.000 1.220 6 Q HN 0.562 nan 8.270 nan 0.000 0.439 7 S N 1.997 117.792 115.700 0.159 0.000 2.603 7 S HA 0.470 4.938 4.470 -0.003 0.000 0.274 7 S C -2.641 172.026 174.600 0.112 0.000 1.168 7 S CA -1.100 57.171 58.200 0.118 0.000 0.963 7 S CB 1.349 64.607 63.200 0.096 0.000 1.078 7 S HN 0.394 nan 8.310 nan 0.000 0.477 8 P HA 0.397 nan 4.420 nan 0.000 0.278 8 P C 0.179 177.533 177.300 0.090 0.000 1.266 8 P CA -0.512 62.636 63.100 0.079 0.000 0.807 8 P CB 0.863 32.602 31.700 0.065 0.000 1.094 9 S N -1.068 114.677 115.700 0.074 0.000 2.406 9 S HA 0.018 4.487 4.470 -0.003 0.000 0.228 9 S C 0.624 175.266 174.600 0.069 0.000 1.020 9 S CA 1.045 59.287 58.200 0.069 0.000 0.965 9 S CB -0.368 62.863 63.200 0.051 0.000 0.798 9 S HN 0.589 nan 8.310 nan 0.000 0.488 10 T N 1.453 116.047 114.554 0.067 0.000 2.928 10 T HA 0.541 4.889 4.350 -0.003 0.000 0.296 10 T C -1.183 173.571 174.700 0.090 0.000 1.000 10 T CA -0.401 61.746 62.100 0.078 0.000 0.989 10 T CB 1.969 70.867 68.868 0.051 0.000 1.005 10 T HN 0.061 nan 8.240 nan 0.000 0.442 11 L N 2.809 124.103 121.223 0.118 0.000 2.318 11 L HA 0.509 4.847 4.340 -0.003 0.000 0.277 11 L C -0.307 176.657 176.870 0.156 0.000 1.008 11 L CA -0.377 54.531 54.840 0.114 0.000 0.846 11 L CB 1.085 43.199 42.059 0.092 0.000 1.220 11 L HN 0.606 nan 8.230 nan 0.000 0.423 12 S N 3.742 119.533 115.700 0.151 0.000 2.452 12 S HA 0.813 5.281 4.470 -0.003 0.000 0.284 12 S C -0.114 174.576 174.600 0.150 0.000 1.171 12 S CA -0.451 57.862 58.200 0.188 0.000 1.064 12 S CB 1.327 64.654 63.200 0.212 0.000 0.967 12 S HN 0.706 nan 8.310 nan 0.000 0.484 13 A N 2.866 125.794 122.820 0.181 0.000 2.606 13 A HA 0.808 5.126 4.320 -0.003 0.000 0.293 13 A C -0.422 177.270 177.584 0.180 0.000 1.082 13 A CA -0.824 51.299 52.037 0.144 0.000 0.685 13 A CB 1.195 20.257 19.000 0.104 0.000 1.284 13 A HN 0.608 nan 8.150 nan 0.000 0.408 14 S N -0.569 115.196 115.700 0.109 0.000 2.713 14 S HA 0.592 5.060 4.470 -0.003 0.000 0.283 14 S C 0.157 174.833 174.600 0.126 0.000 1.161 14 S CA -0.620 57.630 58.200 0.084 0.000 0.999 14 S CB 1.529 64.745 63.200 0.027 0.000 1.039 14 S HN 0.779 nan 8.310 nan 0.000 0.548 15 V N 1.576 121.551 119.914 0.101 0.000 2.740 15 V HA 0.422 4.540 4.120 -0.003 0.000 0.303 15 V C 1.457 177.576 176.094 0.041 0.000 1.054 15 V CA 1.786 64.141 62.300 0.092 0.000 1.106 15 V CB 0.391 32.283 31.823 0.116 0.000 0.957 15 V HN 1.283 nan 8.190 nan 0.000 0.486 16 G N 3.924 112.727 108.800 0.006 0.000 2.253 16 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.251 16 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.251 16 G C -0.004 174.870 174.900 -0.044 0.000 0.998 16 G CA 0.206 45.297 45.100 -0.016 0.000 0.621 16 G HN 0.710 nan 8.290 nan 0.000 0.524 17 D N 0.921 121.294 120.400 -0.046 0.000 2.368 17 D HA 0.502 5.140 4.640 -0.003 0.000 0.240 17 D C 0.464 176.703 176.300 -0.102 0.000 1.169 17 D CA 0.875 54.841 54.000 -0.058 0.000 0.906 17 D CB 0.689 41.468 40.800 -0.036 0.000 1.187 17 D HN 0.067 nan 8.370 nan 0.000 0.435 18 T N 1.473 115.971 114.554 -0.093 0.000 2.788 18 T HA 0.531 4.879 4.350 -0.003 0.000 0.296 18 T C 0.009 174.641 174.700 -0.112 0.000 1.009 18 T CA -0.571 61.458 62.100 -0.118 0.000 0.949 18 T CB -0.170 68.639 68.868 -0.099 0.000 0.946 18 T HN 0.285 nan 8.240 nan 0.000 0.453 19 I N 0.834 121.314 120.570 -0.150 0.000 2.693 19 I HA 0.894 5.062 4.170 -0.003 0.000 0.303 19 I C -0.039 175.982 176.117 -0.161 0.000 1.025 19 I CA -0.853 60.368 61.300 -0.133 0.000 1.086 19 I CB 2.427 40.353 38.000 -0.124 0.000 1.268 19 I HN 0.489 nan 8.210 nan 0.000 0.440 20 T N 2.928 117.409 114.554 -0.121 0.000 2.848 20 T HA 0.727 5.075 4.350 -0.003 0.000 0.285 20 T C -0.664 173.979 174.700 -0.095 0.000 0.995 20 T CA -0.474 61.550 62.100 -0.126 0.000 0.970 20 T CB 1.061 69.879 68.868 -0.082 0.000 0.976 20 T HN 0.555 nan 8.240 nan 0.000 0.441 21 I N 2.826 123.311 120.570 -0.142 0.000 2.339 21 I HA 0.337 4.505 4.170 -0.003 0.000 0.290 21 I C 0.647 176.824 176.117 0.100 0.000 0.994 21 I CA -0.560 60.716 61.300 -0.040 0.000 1.191 21 I CB 1.906 39.846 38.000 -0.101 0.000 1.343 21 I HN 0.638 nan 8.210 nan 0.000 0.458 22 T N 5.739 120.402 114.554 0.182 0.000 2.806 22 T HA 0.304 4.652 4.350 -0.003 0.000 0.290 22 T C -0.862 174.043 174.700 0.342 0.000 0.966 22 T CA -0.179 62.070 62.100 0.248 0.000 1.060 22 T CB 0.523 69.478 68.868 0.146 0.000 0.927 22 T HN 0.693 nan 8.240 nan 0.000 0.485 23 c N 6.540 125.386 118.600 0.409 0.000 2.408 23 c HA 0.783 5.351 4.570 -0.003 0.000 0.321 23 c C -0.334 173.917 174.090 0.268 0.000 1.245 23 c CA -0.871 55.636 56.329 0.297 0.000 1.523 23 c CB 0.401 42.993 42.510 0.137 0.000 2.178 23 c HN 1.036 nan 8.230 nan 0.000 0.488 24 R N 4.337 124.946 120.500 0.181 0.000 2.534 24 R HA 0.725 5.064 4.340 -0.003 0.000 0.301 24 R C -0.675 175.697 176.300 0.119 0.000 0.961 24 R CA -0.202 55.992 56.100 0.157 0.000 0.871 24 R CB 1.581 31.943 30.300 0.104 0.000 1.170 24 R HN 0.907 nan 8.270 nan 0.000 0.446 25 A N 2.268 125.169 122.820 0.134 0.000 2.301 25 A HA 0.261 4.580 4.320 -0.003 0.000 0.312 25 A C 1.049 178.653 177.584 0.033 0.000 1.182 25 A CA -0.319 51.756 52.037 0.062 0.000 0.826 25 A CB 1.224 20.273 19.000 0.082 0.000 1.134 25 A HN 0.991 nan 8.150 nan 0.000 0.501 26 S N 1.587 117.290 115.700 0.005 0.000 2.400 26 S HA -0.123 4.345 4.470 -0.003 0.000 0.232 26 S C 0.704 175.302 174.600 -0.003 0.000 1.025 26 S CA 1.428 59.631 58.200 0.004 0.000 0.993 26 S CB -0.477 62.723 63.200 0.001 0.000 0.808 26 S HN 0.951 nan 8.310 nan 0.000 0.478 27 Q N -0.196 119.592 119.800 -0.020 0.000 2.501 27 Q HA 0.611 4.949 4.340 -0.003 0.000 0.288 27 Q C -0.986 175.001 176.000 -0.022 0.000 1.051 27 Q CA -0.916 54.875 55.803 -0.019 0.000 0.788 27 Q CB 1.305 30.028 28.738 -0.025 0.000 1.469 27 Q HN 0.017 nan 8.270 nan 0.000 0.416 28 S N 0.589 116.287 115.700 -0.003 0.000 2.544 28 S HA 0.119 4.587 4.470 -0.003 0.000 0.290 28 S C 0.529 175.137 174.600 0.014 0.000 1.276 28 S CA -0.171 58.040 58.200 0.019 0.000 1.075 28 S CB -0.337 62.876 63.200 0.022 0.000 0.849 28 S HN 0.583 nan 8.310 nan 0.000 0.494 29 I N 1.528 122.131 120.570 0.055 0.000 3.947 29 I HA 0.442 4.610 4.170 -0.003 0.000 0.327 29 I C 0.534 176.768 176.117 0.195 0.000 1.519 29 I CA -0.400 60.928 61.300 0.047 0.000 1.122 29 I CB -0.258 37.592 38.000 -0.250 0.000 1.146 29 I HN 0.742 nan 8.210 nan 0.000 0.442 30 E N 1.796 122.081 120.200 0.142 0.000 3.317 30 E HA -0.352 3.996 4.350 -0.003 0.000 0.436 30 E C 0.688 177.315 176.600 0.045 0.000 1.571 30 E CA 2.601 59.017 56.400 0.026 0.000 1.219 30 E CB -1.478 28.178 29.700 -0.073 0.000 1.424 30 E HN 0.675 nan 8.360 nan 0.000 0.457 31 T N -3.201 111.196 114.554 -0.263 0.000 3.337 31 T HA 0.307 4.655 4.350 -0.003 0.000 0.299 31 T C -0.248 174.232 174.700 -0.366 0.000 0.998 31 T CA -0.328 61.676 62.100 -0.159 0.000 0.948 31 T CB -0.580 68.169 68.868 -0.198 0.000 1.170 31 T HN 0.353 nan 8.240 nan 0.000 0.508 32 W N 2.226 123.412 121.300 -0.190 0.000 1.435 32 W HA 0.610 5.268 4.660 -0.003 0.000 0.471 32 W C -0.042 176.074 176.519 -0.673 0.000 0.590 32 W CA -1.127 55.872 57.345 -0.577 0.000 2.419 32 W CB -0.247 28.917 29.460 -0.493 0.000 1.251 32 W HN 0.251 nan 8.180 nan 0.000 0.338 33 L N 1.611 122.645 121.223 -0.315 0.000 2.362 33 L HA 0.882 5.220 4.340 -0.003 0.000 0.271 33 L C -0.339 176.567 176.870 0.060 0.000 1.002 33 L CA -0.707 53.939 54.840 -0.324 0.000 0.818 33 L CB 1.469 42.957 42.059 -0.951 0.000 1.298 33 L HN -0.012 nan 8.230 nan 0.000 0.420 34 A N 3.562 126.408 122.820 0.043 0.000 2.393 34 A HA 0.651 4.969 4.320 -0.003 0.000 0.306 34 A C -2.053 175.440 177.584 -0.152 0.000 1.050 34 A CA -0.399 51.647 52.037 0.016 0.000 0.724 34 A CB 0.673 19.678 19.000 0.008 0.000 1.248 34 A HN 0.742 nan 8.150 nan 0.000 0.424 35 W N 0.982 122.254 121.300 -0.048 0.000 2.469 35 W HA 0.652 5.310 4.660 -0.003 0.000 0.320 35 W C -0.831 175.625 176.519 -0.105 0.000 1.086 35 W CA 0.087 57.470 57.345 0.062 0.000 1.211 35 W CB 1.324 30.833 29.460 0.082 0.000 1.298 35 W HN 0.626 nan 8.180 nan 0.000 0.525 36 Y N 1.067 121.671 120.300 0.506 0.000 2.499 36 Y HA 0.306 4.854 4.550 -0.003 0.000 0.347 36 Y C -0.053 176.047 175.900 0.333 0.000 0.987 36 Y CA -1.351 56.954 58.100 0.342 0.000 1.044 36 Y CB 2.043 40.671 38.460 0.280 0.000 1.245 36 Y HN 0.272 nan 8.280 nan 0.000 0.461 37 Q N 2.760 122.732 119.800 0.287 0.000 2.271 37 Q HA 0.368 4.706 4.340 -0.003 0.000 0.258 37 Q C -1.426 174.595 176.000 0.035 0.000 0.936 37 Q CA -0.736 55.059 55.803 -0.014 0.000 0.909 37 Q CB 1.616 30.330 28.738 -0.039 0.000 1.253 37 Q HN 0.767 nan 8.270 nan 0.000 0.440 38 Q N 3.552 123.330 119.800 -0.036 0.000 2.275 38 Q HA 0.340 4.678 4.340 -0.003 0.000 0.266 38 Q C -1.594 174.405 176.000 -0.001 0.000 1.002 38 Q CA -0.508 55.320 55.803 0.042 0.000 0.761 38 Q CB 1.542 30.373 28.738 0.156 0.000 1.255 38 Q HN 0.498 nan 8.270 nan 0.000 0.446 39 K N 3.927 124.334 120.400 0.013 0.000 2.138 39 K HA 0.455 4.773 4.320 -0.003 0.000 0.263 39 K C -2.479 174.144 176.600 0.038 0.000 0.965 39 K CA -1.991 54.314 56.287 0.030 0.000 0.868 39 K CB 1.206 33.732 32.500 0.044 0.000 1.083 39 K HN 0.398 nan 8.250 nan 0.000 0.443 40 P HA -0.175 nan 4.420 nan 0.000 0.259 40 P C 0.743 178.064 177.300 0.034 0.000 1.163 40 P CA 1.312 64.440 63.100 0.046 0.000 0.760 40 P CB 0.316 32.051 31.700 0.058 0.000 0.762 41 G N 2.694 111.508 108.800 0.023 0.000 2.640 41 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.226 41 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.226 41 G C 0.142 175.046 174.900 0.006 0.000 1.222 41 G CA -0.085 45.023 45.100 0.014 0.000 0.729 41 G HN 0.546 nan 8.290 nan 0.000 0.516 42 K N 1.785 122.192 120.400 0.011 0.000 2.276 42 K HA 0.620 4.938 4.320 -0.003 0.000 0.259 42 K C 0.756 177.353 176.600 -0.005 0.000 1.001 42 K CA 0.372 56.663 56.287 0.008 0.000 0.927 42 K CB 0.701 33.212 32.500 0.019 0.000 0.969 42 K HN 0.889 nan 8.250 nan 0.000 0.490 43 A N 3.154 125.968 122.820 -0.010 0.000 2.371 43 A HA 0.356 4.674 4.320 -0.003 0.000 0.257 43 A C -2.073 175.502 177.584 -0.015 0.000 1.089 43 A CA -1.213 50.808 52.037 -0.028 0.000 0.794 43 A CB -0.469 18.516 19.000 -0.025 0.000 1.029 43 A HN 0.380 nan 8.150 nan 0.000 0.488 44 P HA 0.165 nan 4.420 nan 0.000 0.268 44 P C -0.732 176.639 177.300 0.118 0.000 1.204 44 P CA 0.263 63.371 63.100 0.014 0.000 0.768 44 P CB 0.399 32.018 31.700 -0.135 0.000 0.842 45 K N 2.458 122.964 120.400 0.176 0.000 2.307 45 K HA 0.318 4.637 4.320 -0.003 0.000 0.263 45 K C -0.502 176.219 176.600 0.202 0.000 0.973 45 K CA -1.096 55.284 56.287 0.155 0.000 0.846 45 K CB 1.321 33.860 32.500 0.066 0.000 1.100 45 K HN 0.331 nan 8.250 nan 0.000 0.438 46 L N 5.192 126.505 121.223 0.149 0.000 2.477 46 L HA 0.039 4.377 4.340 -0.003 0.000 0.272 46 L C 0.328 177.129 176.870 -0.115 0.000 1.157 46 L CA 0.610 55.357 54.840 -0.156 0.000 0.889 46 L CB 0.110 42.070 42.059 -0.166 0.000 1.158 46 L HN 0.726 nan 8.230 nan 0.000 0.473 47 L N 5.051 126.192 121.223 -0.136 0.000 2.276 47 L HA 0.312 4.650 4.340 -0.003 0.000 0.194 47 L C 0.285 177.147 176.870 -0.014 0.000 1.099 47 L CA 0.226 55.003 54.840 -0.106 0.000 0.800 47 L CB -0.061 41.889 42.059 -0.181 0.000 0.994 47 L HN 0.470 nan 8.230 nan 0.000 0.475 48 I N -0.920 119.685 120.570 0.058 0.000 2.689 48 I HA 0.311 4.479 4.170 -0.003 0.000 0.299 48 I C -0.999 175.212 176.117 0.156 0.000 1.059 48 I CA -0.801 60.566 61.300 0.113 0.000 1.055 48 I CB 2.163 40.285 38.000 0.203 0.000 1.243 48 I HN 0.008 nan 8.210 nan 0.000 0.425 49 Y N 1.948 122.274 120.300 0.044 0.000 2.669 49 Y HA 0.614 5.162 4.550 -0.003 0.000 0.335 49 Y C 0.241 176.236 175.900 0.159 0.000 1.116 49 Y CA -2.331 55.820 58.100 0.086 0.000 1.081 49 Y CB 0.544 38.980 38.460 -0.039 0.000 1.297 49 Y HN 0.494 nan 8.280 nan 0.000 0.484 50 K N 0.891 121.505 120.400 0.357 0.000 3.012 50 K HA -0.243 4.075 4.320 -0.003 0.000 0.259 50 K C 0.757 177.354 176.600 -0.005 0.000 0.989 50 K CA 1.481 57.825 56.287 0.094 0.000 0.728 50 K CB -1.563 30.959 32.500 0.036 0.000 1.260 50 K HN 1.887 nan 8.250 nan 0.000 0.480 51 A N -2.479 120.386 122.820 0.075 0.000 4.411 51 A HA -0.400 3.918 4.320 -0.003 0.000 0.252 51 A C 1.549 179.252 177.584 0.198 0.000 0.659 51 A CA 3.184 55.329 52.037 0.181 0.000 1.147 51 A CB -2.269 16.925 19.000 0.323 0.000 1.142 51 A HN 1.524 nan 8.150 nan 0.000 0.682 52 S N -3.406 112.326 115.700 0.053 0.000 2.648 52 S HA 0.288 4.756 4.470 -0.003 0.000 0.270 52 S C 0.410 174.952 174.600 -0.097 0.000 1.080 52 S CA 0.967 59.175 58.200 0.014 0.000 1.159 52 S CB -0.271 62.932 63.200 0.006 0.000 1.091 52 S HN 0.965 nan 8.310 nan 0.000 0.605 53 T N 3.820 118.219 114.554 -0.259 0.000 2.754 53 T HA 0.353 4.702 4.350 -0.003 0.000 0.282 53 T C -0.318 174.101 174.700 -0.469 0.000 0.923 53 T CA -0.109 61.709 62.100 -0.471 0.000 1.164 53 T CB 0.243 68.595 68.868 -0.860 0.000 0.873 53 T HN 0.353 nan 8.240 nan 0.000 0.537 54 L N 4.158 125.265 121.223 -0.194 0.000 2.313 54 L HA 0.294 4.632 4.340 -0.003 0.000 0.282 54 L C 0.686 177.560 176.870 0.006 0.000 1.092 54 L CA -0.297 54.506 54.840 -0.062 0.000 0.831 54 L CB 0.460 42.514 42.059 -0.007 0.000 1.159 54 L HN 0.473 nan 8.230 nan 0.000 0.442 55 K N 2.780 123.240 120.400 0.100 0.000 2.380 55 K HA 0.081 4.399 4.320 -0.003 0.000 0.267 55 K C -0.463 176.188 176.600 0.086 0.000 0.990 55 K CA -0.310 56.081 56.287 0.173 0.000 0.946 55 K CB 0.526 33.110 32.500 0.140 0.000 0.937 55 K HN 0.670 nan 8.250 nan 0.000 0.491 56 T N 1.909 116.513 114.554 0.083 0.000 2.829 56 T HA 0.205 4.553 4.350 -0.003 0.000 0.293 56 T C 1.035 175.759 174.700 0.041 0.000 0.970 56 T CA 0.468 62.601 62.100 0.055 0.000 1.168 56 T CB 0.494 69.392 68.868 0.050 0.000 0.911 56 T HN 0.860 nan 8.240 nan 0.000 0.535 57 G N 2.264 111.087 108.800 0.040 0.000 2.259 57 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.217 57 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.217 57 G C 0.160 175.086 174.900 0.043 0.000 1.001 57 G CA -0.350 44.773 45.100 0.038 0.000 0.627 57 G HN 0.794 nan 8.290 nan 0.000 0.501 58 V N 3.461 123.395 119.914 0.035 0.000 2.585 58 V HA 0.369 4.488 4.120 -0.003 0.000 0.296 58 V C -1.077 175.091 176.094 0.123 0.000 1.035 58 V CA -0.780 61.536 62.300 0.028 0.000 1.084 58 V CB 0.830 32.627 31.823 -0.043 0.000 0.953 58 V HN 0.230 nan 8.190 nan 0.000 0.483 59 P HA 0.053 nan 4.420 nan 0.000 0.268 59 P C 0.909 178.339 177.300 0.218 0.000 1.208 59 P CA 0.034 63.276 63.100 0.238 0.000 0.777 59 P CB 0.425 32.300 31.700 0.291 0.000 0.875 60 S N 2.278 118.037 115.700 0.097 0.000 2.474 60 S HA -0.193 4.275 4.470 -0.003 0.000 0.235 60 S C 1.521 176.119 174.600 -0.004 0.000 0.997 60 S CA 0.648 58.876 58.200 0.047 0.000 0.949 60 S CB -0.738 62.472 63.200 0.017 0.000 0.766 60 S HN 0.565 nan 8.310 nan 0.000 0.517 61 R N 0.043 120.502 120.500 -0.070 0.000 2.237 61 R HA 0.117 4.455 4.340 -0.003 0.000 0.219 61 R C -0.230 175.848 176.300 -0.369 0.000 1.080 61 R CA 0.392 56.348 56.100 -0.241 0.000 0.995 61 R CB -0.656 29.442 30.300 -0.336 0.000 0.875 61 R HN 0.410 nan 8.270 nan 0.000 0.462 62 F N 1.184 121.079 119.950 -0.090 0.000 2.399 62 F HA 0.293 4.818 4.527 -0.003 0.000 0.342 62 F C 0.527 176.255 175.800 -0.121 0.000 1.106 62 F CA -0.220 57.703 58.000 -0.128 0.000 1.196 62 F CB 1.671 40.615 39.000 -0.094 0.000 1.163 62 F HN -0.063 nan 8.300 nan 0.000 0.547 63 S N 1.726 117.427 115.700 0.001 0.000 2.548 63 S HA 0.783 5.251 4.470 -0.003 0.000 0.276 63 S C -0.615 173.942 174.600 -0.071 0.000 1.129 63 S CA -0.554 57.624 58.200 -0.038 0.000 0.931 63 S CB 1.336 64.495 63.200 -0.069 0.000 1.068 63 S HN 0.931 nan 8.310 nan 0.000 0.480 64 G N 1.780 110.580 108.800 -0.001 0.000 2.452 64 G HA2 0.720 4.678 3.960 -0.003 0.000 0.324 64 G HA3 0.720 4.678 3.960 -0.003 0.000 0.324 64 G C -0.775 174.187 174.900 0.103 0.000 1.214 64 G CA -0.440 44.712 45.100 0.088 0.000 0.947 64 G HN 1.390 nan 8.290 nan 0.000 0.478 65 S N -0.422 115.385 115.700 0.178 0.000 2.587 65 S HA 0.924 5.392 4.470 -0.003 0.000 0.269 65 S C -0.176 174.520 174.600 0.159 0.000 1.154 65 S CA -0.042 58.229 58.200 0.118 0.000 0.824 65 S CB 1.561 64.784 63.200 0.039 0.000 1.118 65 S HN 2.628 nan 8.310 nan 0.000 0.462 66 G N 0.173 108.974 108.800 0.002 0.000 2.440 66 G HA2 0.468 4.426 3.960 -0.003 0.000 0.684 66 G HA3 0.468 4.426 3.960 -0.003 0.000 0.684 66 G C -0.670 173.998 174.900 -0.387 0.000 1.309 66 G CA -0.008 44.934 45.100 -0.264 0.000 0.931 66 G HN 2.429 nan 8.290 nan 0.000 0.612 67 S N -1.177 114.079 115.700 -0.740 0.000 2.565 67 S HA 0.882 5.350 4.470 -0.003 0.000 0.274 67 S C 1.049 175.378 174.600 -0.451 0.000 1.144 67 S CA 0.695 58.624 58.200 -0.451 0.000 0.849 67 S CB 1.313 64.410 63.200 -0.173 0.000 1.103 67 S HN 3.033 nan 8.310 nan 0.000 0.455 68 G N 2.111 110.846 108.800 -0.108 0.000 5.206 68 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.328 68 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.328 68 G C 1.042 175.984 174.900 0.070 0.000 1.382 68 G CA 1.803 46.896 45.100 -0.012 0.000 0.994 68 G HN 2.176 nan 8.290 nan 0.000 0.800 69 T N -1.906 112.603 114.554 -0.075 0.000 3.019 69 T HA 0.453 4.801 4.350 -0.003 0.000 0.247 69 T C 0.701 175.388 174.700 -0.023 0.000 0.992 69 T CA 1.077 63.193 62.100 0.027 0.000 1.036 69 T CB 0.650 69.520 68.868 0.002 0.000 1.063 69 T HN 0.587 nan 8.240 nan 0.000 0.476 70 E N 0.783 120.814 120.200 -0.281 0.000 2.134 70 E HA 0.599 4.947 4.350 -0.003 0.000 0.278 70 E C -1.585 174.717 176.600 -0.498 0.000 0.959 70 E CA -0.639 55.632 56.400 -0.214 0.000 0.783 70 E CB 1.109 30.738 29.700 -0.120 0.000 1.095 70 E HN 0.335 nan 8.360 nan 0.000 0.399 71 F N 0.633 120.647 119.950 0.106 0.000 2.577 71 F HA 0.516 5.041 4.527 -0.003 0.000 0.318 71 F C 0.148 176.132 175.800 0.307 0.000 1.065 71 F CA -0.673 57.441 58.000 0.190 0.000 0.929 71 F CB 2.512 41.607 39.000 0.159 0.000 1.237 71 F HN 0.141 nan 8.300 nan 0.000 0.468 72 T N 2.890 117.756 114.554 0.520 0.000 2.991 72 T HA 0.443 4.791 4.350 -0.003 0.000 0.303 72 T C -1.732 173.003 174.700 0.060 0.000 1.015 72 T CA -0.428 61.844 62.100 0.287 0.000 1.007 72 T CB 1.570 70.499 68.868 0.102 0.000 1.034 72 T HN 0.420 nan 8.240 nan 0.000 0.446 73 L N 3.572 124.529 121.223 -0.443 0.000 2.282 73 L HA 0.742 5.080 4.340 -0.003 0.000 0.288 73 L C -0.470 176.100 176.870 -0.499 0.000 1.033 73 L CA 0.279 54.555 54.840 -0.940 0.000 0.807 73 L CB 1.313 42.169 42.059 -2.005 0.000 1.209 73 L HN 0.627 nan 8.230 nan 0.000 0.423 74 T N 6.626 120.966 114.554 -0.357 0.000 2.812 74 T HA 0.592 4.940 4.350 -0.003 0.000 0.282 74 T C -0.335 174.185 174.700 -0.299 0.000 0.990 74 T CA -0.106 61.833 62.100 -0.268 0.000 0.960 74 T CB 0.781 69.544 68.868 -0.174 0.000 0.948 74 T HN 0.418 nan 8.240 nan 0.000 0.438 75 I N 2.769 123.127 120.570 -0.352 0.000 2.354 75 I HA 0.328 4.496 4.170 -0.003 0.000 0.286 75 I C 0.096 176.007 176.117 -0.344 0.000 1.007 75 I CA -0.627 60.391 61.300 -0.470 0.000 1.167 75 I CB 1.427 39.065 38.000 -0.602 0.000 1.320 75 I HN 0.485 nan 8.210 nan 0.000 0.458 76 S N 4.726 120.240 115.700 -0.310 0.000 2.422 76 S HA 0.611 5.079 4.470 -0.003 0.000 0.298 76 S C 0.508 174.983 174.600 -0.209 0.000 1.118 76 S CA -0.628 57.445 58.200 -0.212 0.000 1.083 76 S CB 1.261 64.365 63.200 -0.160 0.000 0.971 76 S HN 1.074 nan 8.310 nan 0.000 0.478 77 G N 3.174 111.872 108.800 -0.170 0.000 2.694 77 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.247 77 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.247 77 G C -0.458 174.336 174.900 -0.176 0.000 0.989 77 G CA -0.850 44.168 45.100 -0.137 0.000 1.252 77 G HN 0.680 nan 8.290 nan 0.000 0.483 78 L N 1.216 122.329 121.223 -0.184 0.000 2.462 78 L HA 0.311 4.649 4.340 -0.003 0.000 0.272 78 L C 0.888 177.677 176.870 -0.135 0.000 1.166 78 L CA -0.010 54.678 54.840 -0.252 0.000 0.880 78 L CB 0.794 42.651 42.059 -0.336 0.000 1.142 78 L HN 0.564 nan 8.230 nan 0.000 0.473 79 Q N 1.348 121.069 119.800 -0.132 0.000 2.226 79 Q HA 0.286 4.624 4.340 -0.003 0.000 0.256 79 Q C 0.393 176.482 176.000 0.149 0.000 0.962 79 Q CA -0.298 55.540 55.803 0.058 0.000 0.887 79 Q CB 1.250 30.024 28.738 0.060 0.000 1.282 79 Q HN 0.379 nan 8.270 nan 0.000 0.449 80 F N 0.241 120.320 119.950 0.216 0.000 2.161 80 F HA -0.244 4.281 4.527 -0.003 0.000 0.300 80 F C 1.645 177.646 175.800 0.335 0.000 1.089 80 F CA 1.853 60.079 58.000 0.376 0.000 1.282 80 F CB 0.176 39.295 39.000 0.198 0.000 1.010 80 F HN 0.740 nan 8.300 nan 0.000 0.485 81 D N -0.149 120.469 120.400 0.364 0.000 2.178 81 D HA -0.181 4.457 4.640 -0.003 0.000 0.201 81 D C 1.577 178.017 176.300 0.235 0.000 0.980 81 D CA 1.372 55.531 54.000 0.264 0.000 0.842 81 D CB -0.100 40.823 40.800 0.205 0.000 0.948 81 D HN 0.138 nan 8.370 nan 0.000 0.472 82 D N -0.430 120.063 120.400 0.154 0.000 2.310 82 D HA -0.126 4.512 4.640 -0.003 0.000 0.212 82 D C 0.055 176.410 176.300 0.092 0.000 0.965 82 D CA 0.376 54.456 54.000 0.133 0.000 0.879 82 D CB -0.348 40.381 40.800 -0.117 0.000 0.921 82 D HN 0.331 nan 8.370 nan 0.000 0.510 83 F N 0.989 121.032 119.950 0.156 0.000 2.490 83 F HA 0.327 4.852 4.527 -0.003 0.000 0.357 83 F C 1.015 176.877 175.800 0.104 0.000 1.166 83 F CA -0.249 57.820 58.000 0.116 0.000 1.116 83 F CB 0.232 39.244 39.000 0.021 0.000 1.171 83 F HN -0.124 nan 8.300 nan 0.000 0.576 84 A N 1.909 124.862 122.820 0.221 0.000 2.809 84 A HA 0.722 5.040 4.320 -0.003 0.000 0.310 84 A C -0.752 176.787 177.584 -0.074 0.000 1.138 84 A CA -0.845 51.208 52.037 0.026 0.000 0.610 84 A CB 0.583 19.510 19.000 -0.121 0.000 1.432 84 A HN 0.250 nan 8.150 nan 0.000 0.597 85 T N 0.592 115.018 114.554 -0.213 0.000 2.867 85 T HA 0.637 4.985 4.350 -0.003 0.000 0.282 85 T C -1.500 172.903 174.700 -0.495 0.000 1.000 85 T CA 0.342 62.308 62.100 -0.224 0.000 1.042 85 T CB 0.468 69.248 68.868 -0.148 0.000 0.973 85 T HN 0.345 nan 8.240 nan 0.000 0.465 86 Y N 1.312 121.585 120.300 -0.045 0.000 2.331 86 Y HA 0.412 4.960 4.550 -0.003 0.000 0.334 86 Y C 0.093 176.049 175.900 0.093 0.000 0.960 86 Y CA -0.966 57.209 58.100 0.125 0.000 1.130 86 Y CB 1.170 39.745 38.460 0.192 0.000 1.164 86 Y HN 0.703 nan 8.280 nan 0.000 0.458 87 H N 1.366 120.743 119.070 0.511 0.000 2.511 87 H HA 0.483 5.037 4.556 -0.003 0.000 0.328 87 H C -0.490 175.113 175.328 0.459 0.000 1.044 87 H CA -1.122 55.187 56.048 0.435 0.000 1.212 87 H CB 0.869 30.827 29.762 0.327 0.000 1.428 87 H HN 0.814 nan 8.280 nan 0.000 0.483 88 c N 3.071 121.841 118.600 0.283 0.000 2.401 88 c HA 0.641 5.209 4.570 -0.003 0.000 0.365 88 c C -0.162 173.890 174.090 -0.063 0.000 1.250 88 c CA -0.568 55.603 56.329 -0.263 0.000 2.131 88 c CB 0.564 42.580 42.510 -0.824 0.000 2.445 88 c HN 0.869 nan 8.230 nan 0.000 0.550 89 Q N 2.218 121.911 119.800 -0.179 0.000 2.305 89 Q HA 0.270 4.608 4.340 -0.003 0.000 0.271 89 Q C -1.362 174.532 176.000 -0.176 0.000 1.046 89 Q CA -0.218 55.441 55.803 -0.240 0.000 0.798 89 Q CB 1.361 29.887 28.738 -0.354 0.000 1.286 89 Q HN 1.051 nan 8.270 nan 0.000 0.435 90 H N 5.201 124.106 119.070 -0.274 0.000 2.705 90 H HA 0.198 4.752 4.556 -0.003 0.000 0.291 90 H C -1.506 173.729 175.328 -0.155 0.000 1.085 90 H CA -0.318 55.593 56.048 -0.229 0.000 1.357 90 H CB 0.238 29.887 29.762 -0.188 0.000 1.419 90 H HN 0.608 nan 8.280 nan 0.000 0.462 91 Y N 3.602 123.610 120.300 -0.487 0.000 2.417 91 Y HA 0.661 5.209 4.550 -0.003 0.000 0.336 91 Y C -0.794 174.752 175.900 -0.589 0.000 0.961 91 Y CA -0.999 56.818 58.100 -0.471 0.000 1.215 91 Y CB 0.371 38.694 38.460 -0.228 0.000 1.120 91 Y HN 0.595 nan 8.280 nan 0.000 0.499 92 A N 3.093 125.553 122.820 -0.600 0.000 2.248 92 A HA 0.651 4.969 4.320 -0.003 0.000 0.316 92 A C 1.483 178.836 177.584 -0.385 0.000 1.101 92 A CA -0.309 51.419 52.037 -0.515 0.000 0.875 92 A CB 0.227 19.018 19.000 -0.349 0.000 1.207 92 A HN 1.067 nan 8.150 nan 0.000 0.504 93 G N -1.014 107.530 108.800 -0.428 0.000 2.553 93 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.218 93 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.218 93 G C 0.633 175.061 174.900 -0.786 0.000 1.195 93 G CA 1.890 46.613 45.100 -0.629 0.000 0.779 93 G HN 0.724 nan 8.290 nan 0.000 0.577 94 Y N 0.322 120.555 120.300 -0.111 0.000 2.682 94 Y HA 0.442 4.990 4.550 -0.003 0.000 0.251 94 Y C 0.848 176.706 175.900 -0.071 0.000 1.172 94 Y CA -0.223 57.831 58.100 -0.077 0.000 1.186 94 Y CB 0.314 38.738 38.460 -0.060 0.000 1.216 94 Y HN 0.334 nan 8.280 nan 0.000 0.540 95 S N -0.025 115.663 115.700 -0.019 0.000 2.671 95 S HA 0.963 5.431 4.470 -0.003 0.000 0.277 95 S C -0.900 173.626 174.600 -0.124 0.000 1.165 95 S CA -0.459 57.721 58.200 -0.035 0.000 0.822 95 S CB 2.249 65.448 63.200 -0.003 0.000 1.150 95 S HN 0.334 nan 8.310 nan 0.000 0.479 96 A N 0.541 123.294 122.820 -0.112 0.000 2.605 96 A HA 0.856 5.174 4.320 -0.003 0.000 0.294 96 A C -0.667 176.840 177.584 -0.129 0.000 1.062 96 A CA -0.324 51.589 52.037 -0.206 0.000 0.682 96 A CB 1.136 19.978 19.000 -0.263 0.000 1.278 96 A HN 1.945 nan 8.150 nan 0.000 0.410 97 T N -0.942 113.508 114.554 -0.173 0.000 2.916 97 T HA 0.766 5.114 4.350 -0.003 0.000 0.298 97 T C -0.842 173.766 174.700 -0.155 0.000 1.031 97 T CA -0.402 61.673 62.100 -0.041 0.000 0.993 97 T CB 0.747 69.652 68.868 0.061 0.000 1.045 97 T HN 0.446 nan 8.240 nan 0.000 0.454 98 F N 0.929 120.896 119.950 0.029 0.000 2.450 98 F HA 0.736 5.261 4.527 -0.003 0.000 0.328 98 F C 1.367 177.203 175.800 0.061 0.000 1.068 98 F CA -0.454 57.569 58.000 0.039 0.000 1.007 98 F CB 1.284 40.294 39.000 0.018 0.000 1.251 98 F HN 0.972 nan 8.300 nan 0.000 0.492 99 G N 0.005 108.986 108.800 0.301 0.000 2.562 99 G HA2 0.288 4.246 3.960 -0.003 0.000 0.275 99 G HA3 0.288 4.246 3.960 -0.003 0.000 0.275 99 G C 0.033 175.077 174.900 0.239 0.000 1.196 99 G CA -0.443 44.785 45.100 0.214 0.000 0.908 99 G HN 0.710 nan 8.290 nan 0.000 0.524 100 Q N -0.443 119.460 119.800 0.170 0.000 2.364 100 Q HA 0.303 4.641 4.340 -0.003 0.000 0.207 100 Q C 1.263 177.341 176.000 0.131 0.000 0.970 100 Q CA 0.999 56.886 55.803 0.140 0.000 0.888 100 Q CB 0.100 28.898 28.738 0.101 0.000 0.951 100 Q HN 1.140 nan 8.270 nan 0.000 0.469 101 G N -0.693 108.178 108.800 0.117 0.000 2.629 101 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.686 101 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.686 101 G C -0.749 174.167 174.900 0.026 0.000 1.232 101 G CA -0.667 44.403 45.100 -0.050 0.000 0.803 101 G HN -0.035 nan 8.290 nan 0.000 0.638 102 T N 1.081 115.651 114.554 0.027 0.000 2.890 102 T HA 0.540 4.888 4.350 -0.003 0.000 0.295 102 T C 0.275 175.047 174.700 0.120 0.000 0.993 102 T CA -0.622 61.550 62.100 0.119 0.000 0.979 102 T CB 1.401 70.393 68.868 0.206 0.000 0.967 102 T HN 0.716 nan 8.240 nan 0.000 0.441 103 R N 3.350 123.912 120.500 0.104 0.000 2.196 103 R HA 0.493 4.832 4.340 -0.003 0.000 0.340 103 R C -0.842 175.571 176.300 0.189 0.000 1.043 103 R CA -0.362 55.813 56.100 0.125 0.000 0.883 103 R CB 0.273 30.629 30.300 0.092 0.000 1.078 103 R HN 0.397 nan 8.270 nan 0.000 0.462 104 V N 5.806 125.877 119.914 0.261 0.000 2.368 104 V HA 0.185 4.303 4.120 -0.003 0.000 0.266 104 V C -0.147 176.214 176.094 0.445 0.000 1.045 104 V CA -0.288 62.196 62.300 0.305 0.000 0.899 104 V CB 0.835 32.828 31.823 0.283 0.000 1.006 104 V HN 0.851 nan 8.190 nan 0.000 0.470 105 E N 4.525 124.981 120.200 0.427 0.000 2.423 105 E HA 0.739 5.087 4.350 -0.003 0.000 0.269 105 E C -1.043 175.673 176.600 0.193 0.000 0.948 105 E CA -1.159 55.440 56.400 0.332 0.000 0.802 105 E CB 1.662 31.540 29.700 0.296 0.000 1.339 105 E HN 0.372 nan 8.360 nan 0.000 0.445 106 I N 1.294 121.715 120.570 -0.248 0.000 2.471 106 I HA 0.137 4.305 4.170 -0.003 0.000 0.286 106 I C 0.479 176.535 176.117 -0.103 0.000 1.079 106 I CA -0.244 60.846 61.300 -0.350 0.000 1.398 106 I CB 0.548 38.146 38.000 -0.670 0.000 1.403 106 I HN 0.396 nan 8.210 nan 0.000 0.530 107 K N 6.744 127.126 120.400 -0.031 0.000 2.298 107 K HA 0.468 4.786 4.320 -0.003 0.000 0.280 107 K C -0.217 176.269 176.600 -0.190 0.000 1.032 107 K CA -0.359 55.929 56.287 0.001 0.000 0.958 107 K CB 0.663 33.198 32.500 0.059 0.000 0.978 107 K HN 0.732 nan 8.250 nan 0.000 0.472 108 R N 0.003 120.293 120.500 -0.350 0.000 2.829 108 R HA 0.318 4.656 4.340 -0.003 0.000 0.267 108 R C -1.191 174.975 176.300 -0.223 0.000 1.051 108 R CA -0.920 54.942 56.100 -0.396 0.000 0.927 108 R CB 0.127 30.095 30.300 -0.552 0.000 1.292 108 R HN 0.535 nan 8.270 nan 0.000 0.445 109 T N -1.083 113.409 114.554 -0.103 0.000 2.899 109 T HA 0.443 4.791 4.350 -0.003 0.000 0.284 109 T C 0.363 175.208 174.700 0.242 0.000 1.004 109 T CA -0.879 61.268 62.100 0.078 0.000 1.043 109 T CB 1.146 70.045 68.868 0.050 0.000 1.013 109 T HN 0.368 nan 8.240 nan 0.000 0.518 110 V N 1.674 121.764 119.914 0.293 0.000 2.557 110 V HA 0.399 4.517 4.120 -0.003 0.000 0.301 110 V C 0.699 176.962 176.094 0.282 0.000 1.026 110 V CA 0.181 62.681 62.300 0.333 0.000 1.137 110 V CB -0.477 31.462 31.823 0.194 0.000 0.917 110 V HN 1.203 nan 8.190 nan 0.000 0.484 111 A N 5.125 128.163 122.820 0.363 0.000 2.357 111 A HA 0.818 5.136 4.320 -0.003 0.000 0.295 111 A C 0.076 177.820 177.584 0.266 0.000 1.121 111 A CA -0.208 51.984 52.037 0.258 0.000 0.742 111 A CB 1.173 20.296 19.000 0.206 0.000 1.181 111 A HN 1.291 nan 8.150 nan 0.000 0.454 112 A N 4.513 127.441 122.820 0.181 0.000 2.462 112 A HA 0.651 4.970 4.320 -0.003 0.000 0.243 112 A C -2.073 175.520 177.584 0.015 0.000 1.076 112 A CA -1.005 51.091 52.037 0.098 0.000 0.773 112 A CB -0.361 18.694 19.000 0.093 0.000 1.010 112 A HN 0.613 nan 8.150 nan 0.000 0.493 113 P HA 0.235 nan 4.420 nan 0.000 0.276 113 P C -0.680 176.602 177.300 -0.031 0.000 1.244 113 P CA -0.312 62.789 63.100 0.001 0.000 0.801 113 P CB 0.879 32.505 31.700 -0.123 0.000 1.006 114 S N 0.328 116.037 115.700 0.016 0.000 2.420 114 S HA 0.331 4.800 4.470 -0.003 0.000 0.313 114 S C 0.111 174.535 174.600 -0.293 0.000 1.079 114 S CA -0.670 57.453 58.200 -0.128 0.000 1.104 114 S CB 0.390 63.650 63.200 0.101 0.000 0.969 114 S HN 0.181 nan 8.310 nan 0.000 0.471 115 V N 4.586 124.197 119.914 -0.503 0.000 2.439 115 V HA 0.531 4.649 4.120 -0.003 0.000 0.282 115 V C -0.759 174.880 176.094 -0.758 0.000 1.039 115 V CA -0.395 61.650 62.300 -0.425 0.000 0.913 115 V CB 0.207 31.868 31.823 -0.271 0.000 0.983 115 V HN 0.752 nan 8.190 nan 0.000 0.460 116 F N 4.503 124.409 119.950 -0.072 0.000 2.547 116 F HA 0.621 5.146 4.527 -0.003 0.000 0.316 116 F C -0.228 175.417 175.800 -0.257 0.000 1.121 116 F CA -0.568 57.310 58.000 -0.203 0.000 0.911 116 F CB 1.870 40.727 39.000 -0.238 0.000 1.179 116 F HN 0.319 nan 8.300 nan 0.000 0.443 117 I N 3.215 123.685 120.570 -0.166 0.000 2.441 117 I HA 0.565 4.733 4.170 -0.003 0.000 0.295 117 I C -1.627 174.309 176.117 -0.302 0.000 0.994 117 I CA -0.577 60.704 61.300 -0.030 0.000 1.144 117 I CB 0.934 39.056 38.000 0.203 0.000 1.314 117 I HN 0.426 nan 8.210 nan 0.000 0.445 118 F N 7.734 127.795 119.950 0.184 0.000 2.460 118 F HA 0.543 5.069 4.527 -0.002 0.000 0.341 118 F C -2.241 173.482 175.800 -0.127 0.000 1.130 118 F CA -2.319 55.684 58.000 0.005 0.000 0.962 118 F CB 1.131 40.146 39.000 0.026 0.000 1.171 118 F HN 0.282 nan 8.300 nan 0.000 0.436 119 P HA 0.169 nan 4.420 nan 0.000 0.274 119 P C -2.520 174.667 177.300 -0.188 0.000 1.237 119 P CA -1.214 61.545 63.100 -0.569 0.000 0.793 119 P CB -0.018 31.134 31.700 -0.913 0.000 0.977 120 P HA 0.031 nan 4.420 nan 0.000 0.271 120 P C -0.351 176.845 177.300 -0.173 0.000 1.216 120 P CA -0.014 62.952 63.100 -0.224 0.000 0.771 120 P CB 0.259 31.707 31.700 -0.420 0.000 0.864 121 S N 1.283 116.907 115.700 -0.126 0.000 2.549 121 S HA -0.009 4.460 4.470 -0.003 0.000 0.286 121 S C 0.711 175.258 174.600 -0.087 0.000 1.314 121 S CA -0.054 58.092 58.200 -0.090 0.000 1.062 121 S CB -0.019 63.133 63.200 -0.080 0.000 0.865 121 S HN 0.334 nan 8.310 nan 0.000 0.498 122 D N 1.424 121.791 120.400 -0.055 0.000 2.158 122 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 122 D C 1.802 178.079 176.300 -0.040 0.000 0.995 122 D CA 1.713 55.691 54.000 -0.036 0.000 0.846 122 D CB -0.059 40.733 40.800 -0.013 0.000 0.941 122 D HN 0.882 nan 8.370 nan 0.000 0.456 123 E N 0.488 120.663 120.200 -0.042 0.000 2.033 123 E HA -0.313 4.035 4.350 -0.003 0.000 0.199 123 E C 2.064 178.635 176.600 -0.049 0.000 1.011 123 E CA 1.154 57.530 56.400 -0.040 0.000 0.815 123 E CB -0.005 29.670 29.700 -0.041 0.000 0.755 123 E HN 0.289 nan 8.360 nan 0.000 0.451 124 Q N 0.099 119.858 119.800 -0.068 0.000 2.124 124 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 124 Q C 2.469 178.418 176.000 -0.086 0.000 0.977 124 Q CA 1.071 56.827 55.803 -0.080 0.000 0.850 124 Q CB -0.029 28.647 28.738 -0.103 0.000 0.901 124 Q HN 0.355 nan 8.270 nan 0.000 0.429 125 L N 0.599 121.764 121.223 -0.097 0.000 2.079 125 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 125 L C 2.479 179.326 176.870 -0.038 0.000 1.081 125 L CA 1.430 56.218 54.840 -0.088 0.000 0.752 125 L CB -0.199 41.815 42.059 -0.075 0.000 0.896 125 L HN 0.104 nan 8.230 nan 0.000 0.433 126 K N -0.682 119.701 120.400 -0.028 0.000 2.147 126 K HA -0.137 4.181 4.320 -0.003 0.000 0.205 126 K C 2.050 178.640 176.600 -0.016 0.000 1.049 126 K CA 1.501 57.779 56.287 -0.014 0.000 0.936 126 K CB -0.098 32.394 32.500 -0.013 0.000 0.722 126 K HN 0.380 nan 8.250 nan 0.000 0.446 127 S N -0.736 114.948 115.700 -0.027 0.000 2.660 127 S HA 0.057 4.525 4.470 -0.003 0.000 0.223 127 S C 1.161 175.747 174.600 -0.023 0.000 0.963 127 S CA 0.561 58.746 58.200 -0.025 0.000 0.932 127 S CB 0.152 63.333 63.200 -0.031 0.000 0.775 127 S HN 0.437 nan 8.310 nan 0.000 0.531 128 G N -0.155 108.633 108.800 -0.021 0.000 2.143 128 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.249 128 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.249 128 G C 0.088 174.974 174.900 -0.022 0.000 0.981 128 G CA 0.231 45.323 45.100 -0.013 0.000 0.665 128 G HN 0.753 nan 8.290 nan 0.000 0.528 129 T N -0.366 114.158 114.554 -0.049 0.000 2.906 129 T HA 0.809 5.157 4.350 -0.003 0.000 0.295 129 T C -0.309 174.308 174.700 -0.138 0.000 1.061 129 T CA 0.215 62.272 62.100 -0.071 0.000 1.000 129 T CB 2.217 71.048 68.868 -0.062 0.000 1.103 129 T HN 1.549 nan 8.240 nan 0.000 0.486 130 A N 1.401 124.114 122.820 -0.177 0.000 2.375 130 A HA 0.698 5.016 4.320 -0.003 0.000 0.291 130 A C -0.323 177.109 177.584 -0.252 0.000 1.160 130 A CA -0.661 51.175 52.037 -0.335 0.000 0.747 130 A CB 1.072 19.717 19.000 -0.593 0.000 1.170 130 A HN 0.594 nan 8.150 nan 0.000 0.458 131 S N 1.634 117.199 115.700 -0.224 0.000 2.461 131 S HA 0.443 4.911 4.470 -0.003 0.000 0.322 131 S C -0.172 174.348 174.600 -0.134 0.000 1.063 131 S CA -0.362 57.743 58.200 -0.159 0.000 1.120 131 S CB 0.716 63.853 63.200 -0.105 0.000 0.968 131 S HN 0.604 nan 8.310 nan 0.000 0.467 132 V N 4.740 124.559 119.914 -0.158 0.000 2.406 132 V HA 0.411 4.529 4.120 -0.003 0.000 0.272 132 V C 0.068 176.189 176.094 0.044 0.000 1.043 132 V CA -0.609 61.664 62.300 -0.045 0.000 0.915 132 V CB 1.051 32.818 31.823 -0.092 0.000 0.988 132 V HN 0.549 nan 8.190 nan 0.000 0.466 133 V N 4.182 124.299 119.914 0.339 0.000 2.513 133 V HA 0.412 4.530 4.120 -0.003 0.000 0.299 133 V C -0.080 176.425 176.094 0.686 0.000 1.035 133 V CA -0.459 62.132 62.300 0.485 0.000 0.889 133 V CB 1.825 33.855 31.823 0.345 0.000 0.988 133 V HN 1.000 nan 8.190 nan 0.000 0.440 134 c N 6.292 125.277 118.600 0.643 0.000 2.379 134 c HA 0.802 5.371 4.570 -0.003 0.000 0.323 134 c C -0.491 173.776 174.090 0.294 0.000 1.262 134 c CA -0.560 55.971 56.329 0.337 0.000 1.581 134 c CB 0.690 43.163 42.510 -0.062 0.000 2.221 134 c HN 0.835 nan 8.230 nan 0.000 0.497 135 L N 6.052 127.446 121.223 0.286 0.000 2.346 135 L HA 0.804 5.143 4.340 -0.003 0.000 0.276 135 L C -1.322 175.691 176.870 0.237 0.000 1.006 135 L CA -0.165 54.870 54.840 0.324 0.000 0.817 135 L CB 1.490 43.839 42.059 0.484 0.000 1.272 135 L HN 0.573 nan 8.230 nan 0.000 0.421 136 L N 4.909 126.275 121.223 0.237 0.000 2.324 136 L HA 0.508 4.846 4.340 -0.003 0.000 0.274 136 L C -0.543 176.572 176.870 0.408 0.000 1.012 136 L CA -0.089 54.874 54.840 0.205 0.000 0.859 136 L CB 1.069 43.150 42.059 0.036 0.000 1.224 136 L HN 0.626 nan 8.230 nan 0.000 0.429 137 N N 2.895 121.809 118.700 0.356 0.000 2.421 137 N HA 0.312 5.050 4.740 -0.003 0.000 0.285 137 N C -0.368 175.297 175.510 0.258 0.000 1.027 137 N CA -0.186 53.057 53.050 0.321 0.000 0.918 137 N CB 0.764 39.479 38.487 0.380 0.000 1.152 137 N HN 0.428 nan 8.380 nan 0.000 0.485 138 N N 2.306 121.081 118.700 0.124 0.000 2.629 138 N HA -0.240 4.499 4.740 -0.003 0.000 0.278 138 N C -1.262 174.302 175.510 0.091 0.000 1.102 138 N CA 0.829 53.895 53.050 0.026 0.000 0.759 138 N CB -1.073 37.435 38.487 0.036 0.000 0.911 138 N HN 0.422 nan 8.380 nan 0.000 0.553 139 F N -0.412 119.582 119.950 0.072 0.000 2.556 139 F HA 0.786 5.311 4.527 -0.003 0.000 0.327 139 F C -0.603 175.362 175.800 0.275 0.000 1.059 139 F CA -1.297 56.719 58.000 0.027 0.000 0.953 139 F CB 1.300 40.138 39.000 -0.270 0.000 1.227 139 F HN 0.083 nan 8.300 nan 0.000 0.478 140 Y N 2.889 123.433 120.300 0.407 0.000 2.441 140 Y HA 0.512 5.060 4.550 -0.003 0.000 0.334 140 Y C -2.856 173.345 175.900 0.501 0.000 1.061 140 Y CA -2.221 56.141 58.100 0.437 0.000 1.032 140 Y CB 2.556 41.152 38.460 0.227 0.000 1.266 140 Y HN 0.527 nan 8.280 nan 0.000 0.441 141 P HA 0.187 nan 4.420 nan 0.000 0.289 141 P C 0.213 177.560 177.300 0.078 0.000 1.299 141 P CA -0.097 62.665 63.100 -0.563 0.000 0.766 141 P CB 1.134 32.449 31.700 -0.641 0.000 1.226 142 R N -0.210 120.132 120.500 -0.264 0.000 2.105 142 R HA -0.104 4.234 4.340 -0.003 0.000 0.239 142 R C 0.361 176.694 176.300 0.054 0.000 1.135 142 R CA 1.140 57.010 56.100 -0.385 0.000 0.967 142 R CB -0.276 29.510 30.300 -0.857 0.000 0.861 142 R HN 0.507 nan 8.270 nan 0.000 0.442 143 E N 1.002 121.193 120.200 -0.017 0.000 2.383 143 E HA 0.193 4.542 4.350 -0.003 0.000 0.257 143 E C -0.886 175.729 176.600 0.025 0.000 1.079 143 E CA 0.265 56.656 56.400 -0.014 0.000 0.934 143 E CB 0.838 30.499 29.700 -0.064 0.000 0.978 143 E HN 0.305 nan 8.360 nan 0.000 0.462 144 A N 3.635 126.443 122.820 -0.020 0.000 2.455 144 A HA 0.519 4.837 4.320 -0.003 0.000 0.300 144 A C -0.662 176.858 177.584 -0.106 0.000 1.040 144 A CA -0.926 51.043 52.037 -0.113 0.000 0.697 144 A CB 1.634 20.363 19.000 -0.451 0.000 1.265 144 A HN 0.432 nan 8.150 nan 0.000 0.407 145 K N 1.921 122.258 120.400 -0.106 0.000 2.244 145 K HA 0.682 5.000 4.320 -0.003 0.000 0.260 145 K C -1.494 175.035 176.600 -0.119 0.000 0.951 145 K CA -0.394 55.841 56.287 -0.087 0.000 0.826 145 K CB 1.548 34.008 32.500 -0.067 0.000 1.108 145 K HN 0.492 nan 8.250 nan 0.000 0.433 146 V N 3.949 123.798 119.914 -0.109 0.000 2.540 146 V HA 0.366 4.484 4.120 -0.003 0.000 0.302 146 V C -0.800 175.201 176.094 -0.155 0.000 1.035 146 V CA -0.873 61.322 62.300 -0.174 0.000 0.873 146 V CB 1.569 33.289 31.823 -0.171 0.000 0.992 146 V HN 0.805 nan 8.190 nan 0.000 0.428 147 Q N 2.742 122.407 119.800 -0.224 0.000 2.337 147 Q HA 0.447 4.785 4.340 -0.003 0.000 0.270 147 Q C -1.737 174.147 176.000 -0.194 0.000 1.043 147 Q CA -0.453 55.273 55.803 -0.129 0.000 0.794 147 Q CB 2.822 31.519 28.738 -0.068 0.000 1.281 147 Q HN 0.750 nan 8.270 nan 0.000 0.446 148 W N 2.512 123.814 121.300 0.003 0.000 2.361 148 W HA 0.382 5.041 4.660 -0.002 0.000 0.309 148 W C 0.071 176.573 176.519 -0.029 0.000 1.122 148 W CA -0.424 56.926 57.345 0.009 0.000 1.208 148 W CB 1.061 30.546 29.460 0.041 0.000 1.246 148 W HN 0.214 nan 8.180 nan 0.000 0.490 149 K N 3.454 123.955 120.400 0.169 0.000 2.540 149 K HA 0.301 4.619 4.320 -0.003 0.000 0.218 149 K C -0.944 175.622 176.600 -0.056 0.000 1.017 149 K CA -0.586 55.718 56.287 0.027 0.000 1.029 149 K CB 1.147 33.633 32.500 -0.023 0.000 1.348 149 K HN 0.182 nan 8.250 nan 0.000 0.508 150 V N 3.509 123.340 119.914 -0.138 0.000 2.415 150 V HA -0.018 4.100 4.120 -0.003 0.000 0.267 150 V C 0.379 176.237 176.094 -0.394 0.000 1.042 150 V CA 0.012 62.063 62.300 -0.415 0.000 1.000 150 V CB 0.424 31.919 31.823 -0.547 0.000 1.015 150 V HN 0.808 nan 8.190 nan 0.000 0.478 151 D N 4.300 124.486 120.400 -0.357 0.000 2.708 151 D HA -0.236 4.402 4.640 -0.003 0.000 0.236 151 D C 0.948 177.167 176.300 -0.135 0.000 1.146 151 D CA 1.294 55.171 54.000 -0.205 0.000 0.662 151 D CB -1.059 39.668 40.800 -0.122 0.000 1.059 151 D HN 0.977 nan 8.370 nan 0.000 0.428 152 N N -2.515 116.110 118.700 -0.126 0.000 2.951 152 N HA -0.258 4.481 4.740 -0.003 0.000 0.213 152 N C 0.137 175.603 175.510 -0.074 0.000 0.877 152 N CA 1.460 54.460 53.050 -0.084 0.000 1.042 152 N CB -0.842 37.608 38.487 -0.062 0.000 1.005 152 N HN 0.519 nan 8.380 nan 0.000 0.604 153 A N 0.680 123.441 122.820 -0.097 0.000 2.444 153 A HA 0.433 4.751 4.320 -0.003 0.000 0.273 153 A C 0.361 177.911 177.584 -0.057 0.000 1.136 153 A CA -0.104 51.885 52.037 -0.079 0.000 0.799 153 A CB 0.127 19.064 19.000 -0.104 0.000 1.081 153 A HN 0.352 nan 8.150 nan 0.000 0.509 154 L N 2.796 124.004 121.223 -0.024 0.000 2.456 154 L HA 0.139 4.477 4.340 -0.003 0.000 0.272 154 L C 0.191 177.074 176.870 0.021 0.000 1.189 154 L CA 0.264 55.109 54.840 0.009 0.000 0.846 154 L CB 0.590 42.654 42.059 0.008 0.000 1.111 154 L HN 0.685 nan 8.230 nan 0.000 0.475 155 Q N 3.069 122.910 119.800 0.069 0.000 2.257 155 Q HA 0.602 4.940 4.340 -0.003 0.000 0.262 155 Q C -0.997 175.053 176.000 0.085 0.000 0.997 155 Q CA -0.567 55.278 55.803 0.071 0.000 0.873 155 Q CB 1.982 30.779 28.738 0.099 0.000 1.312 155 Q HN 0.705 nan 8.270 nan 0.000 0.450 156 S N -2.063 113.671 115.700 0.057 0.000 2.562 156 S HA 0.618 5.086 4.470 -0.003 0.000 0.274 156 S C 0.322 174.944 174.600 0.038 0.000 1.160 156 S CA -0.210 58.023 58.200 0.054 0.000 0.933 156 S CB 1.473 64.697 63.200 0.040 0.000 1.100 156 S HN 0.995 nan 8.310 nan 0.000 0.468 157 G N 2.783 111.607 108.800 0.040 0.000 2.143 157 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.249 157 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.249 157 G C 0.201 175.110 174.900 0.015 0.000 0.981 157 G CA 0.491 45.608 45.100 0.027 0.000 0.665 157 G HN 1.141 nan 8.290 nan 0.000 0.528 158 N N -0.295 118.409 118.700 0.007 0.000 2.239 158 N HA 0.204 4.942 4.740 -0.003 0.000 0.208 158 N C 0.770 176.245 175.510 -0.058 0.000 1.200 158 N CA 0.742 53.774 53.050 -0.029 0.000 0.895 158 N CB -0.059 38.401 38.487 -0.044 0.000 1.085 158 N HN 0.631 nan 8.380 nan 0.000 0.500 159 S N -0.102 115.588 115.700 -0.016 0.000 2.578 159 S HA 0.542 5.010 4.470 -0.003 0.000 0.283 159 S C -0.461 174.185 174.600 0.077 0.000 1.195 159 S CA -0.740 57.475 58.200 0.025 0.000 1.050 159 S CB 1.967 65.287 63.200 0.201 0.000 1.012 159 S HN 0.162 nan 8.310 nan 0.000 0.511 160 Q N 0.948 120.805 119.800 0.096 0.000 2.271 160 Q HA 0.321 4.660 4.340 -0.003 0.000 0.268 160 Q C -1.251 174.828 176.000 0.131 0.000 1.021 160 Q CA -0.426 55.433 55.803 0.094 0.000 0.802 160 Q CB 2.283 31.055 28.738 0.056 0.000 1.282 160 Q HN 0.901 nan 8.270 nan 0.000 0.431 161 E N 0.603 120.879 120.200 0.127 0.000 2.299 161 E HA 0.755 5.103 4.350 -0.003 0.000 0.265 161 E C -1.044 175.622 176.600 0.109 0.000 0.911 161 E CA -0.883 55.599 56.400 0.137 0.000 0.789 161 E CB 2.160 31.948 29.700 0.146 0.000 1.246 161 E HN 0.433 nan 8.360 nan 0.000 0.427 162 S N 0.375 116.146 115.700 0.117 0.000 2.540 162 S HA 0.547 5.015 4.470 -0.003 0.000 0.275 162 S C -0.990 173.686 174.600 0.127 0.000 1.123 162 S CA -0.771 57.491 58.200 0.104 0.000 0.907 162 S CB 1.609 64.859 63.200 0.084 0.000 1.081 162 S HN 0.363 nan 8.310 nan 0.000 0.476 163 V N 2.888 122.875 119.914 0.122 0.000 2.495 163 V HA 0.644 4.762 4.120 -0.003 0.000 0.298 163 V C 0.807 176.979 176.094 0.129 0.000 1.031 163 V CA -0.496 61.893 62.300 0.148 0.000 0.871 163 V CB 1.639 33.553 31.823 0.151 0.000 0.988 163 V HN 1.135 nan 8.190 nan 0.000 0.432 164 T N 1.218 115.848 114.554 0.126 0.000 2.828 164 T HA 0.370 4.718 4.350 -0.003 0.000 0.290 164 T C 0.066 174.852 174.700 0.143 0.000 1.019 164 T CA -0.671 61.488 62.100 0.098 0.000 1.031 164 T CB 0.904 69.804 68.868 0.053 0.000 1.001 164 T HN 0.604 nan 8.240 nan 0.000 0.531 165 E N 0.712 120.970 120.200 0.096 0.000 2.392 165 E HA 0.055 4.403 4.350 -0.003 0.000 0.256 165 E C 0.249 176.833 176.600 -0.026 0.000 1.145 165 E CA -0.264 56.196 56.400 0.099 0.000 0.929 165 E CB 0.437 30.172 29.700 0.059 0.000 0.998 165 E HN 0.720 nan 8.360 nan 0.000 0.442 166 Q N 1.251 120.973 119.800 -0.130 0.000 2.286 166 Q HA -0.078 4.260 4.340 -0.003 0.000 0.290 166 Q C -0.595 175.234 176.000 -0.284 0.000 1.049 166 Q CA 0.219 55.728 55.803 -0.490 0.000 0.923 166 Q CB 0.390 28.880 28.738 -0.414 0.000 1.183 166 Q HN 0.312 nan 8.270 nan 0.000 0.383 167 D N 1.297 121.512 120.400 -0.308 0.000 2.455 167 D HA -0.062 4.576 4.640 -0.003 0.000 0.241 167 D C 0.919 177.147 176.300 -0.120 0.000 1.138 167 D CA 0.735 54.630 54.000 -0.175 0.000 0.877 167 D CB 0.887 41.589 40.800 -0.164 0.000 1.187 167 D HN 0.614 nan 8.370 nan 0.000 0.451 168 S N 4.030 119.696 115.700 -0.056 0.000 2.372 168 S HA -0.310 4.158 4.470 -0.003 0.000 0.227 168 S C 1.667 176.269 174.600 0.003 0.000 1.044 168 S CA 1.325 59.523 58.200 -0.003 0.000 1.050 168 S CB -0.423 62.765 63.200 -0.019 0.000 0.901 168 S HN 0.694 nan 8.310 nan 0.000 0.447 169 K N 2.203 122.582 120.400 -0.035 0.000 2.172 169 K HA 0.047 4.365 4.320 -0.003 0.000 0.203 169 K C 1.514 178.077 176.600 -0.062 0.000 1.040 169 K CA 1.361 57.627 56.287 -0.035 0.000 0.974 169 K CB -1.009 31.470 32.500 -0.035 0.000 0.857 169 K HN 0.561 nan 8.250 nan 0.000 0.464 170 D N 0.524 120.872 120.400 -0.086 0.000 2.347 170 D HA 0.006 4.644 4.640 -0.003 0.000 0.215 170 D C -0.098 176.096 176.300 -0.176 0.000 0.976 170 D CA 0.556 54.492 54.000 -0.108 0.000 0.884 170 D CB 0.211 40.961 40.800 -0.083 0.000 0.915 170 D HN 0.152 nan 8.370 nan 0.000 0.526 171 S N -1.092 114.477 115.700 -0.219 0.000 3.561 171 S HA -0.199 4.269 4.470 -0.003 0.000 0.318 171 S C 0.456 174.807 174.600 -0.415 0.000 1.181 171 S CA 1.006 59.008 58.200 -0.331 0.000 0.916 171 S CB -2.582 60.406 63.200 -0.354 0.000 0.966 171 S HN 0.857 nan 8.310 nan 0.000 0.550 172 T N -1.511 112.834 114.554 -0.349 0.000 2.937 172 T HA 0.782 5.131 4.350 -0.003 0.000 0.283 172 T C -0.295 174.065 174.700 -0.566 0.000 1.012 172 T CA -0.713 61.197 62.100 -0.318 0.000 0.997 172 T CB 1.129 69.914 68.868 -0.138 0.000 1.136 172 T HN 0.154 nan 8.240 nan 0.000 0.551 173 Y N -0.690 119.369 120.300 -0.402 0.000 2.567 173 Y HA 0.676 5.224 4.550 -0.003 0.000 0.333 173 Y C 0.556 175.940 175.900 -0.861 0.000 1.106 173 Y CA -0.921 56.816 58.100 -0.605 0.000 1.157 173 Y CB 2.373 40.421 38.460 -0.687 0.000 1.277 173 Y HN 0.691 nan 8.280 nan 0.000 0.490 174 S N 1.686 117.225 115.700 -0.267 0.000 2.547 174 S HA 0.608 5.076 4.470 -0.003 0.000 0.281 174 S C -1.623 173.121 174.600 0.239 0.000 1.118 174 S CA -0.682 57.520 58.200 0.003 0.000 0.947 174 S CB 1.287 64.522 63.200 0.057 0.000 1.053 174 S HN 0.554 nan 8.310 nan 0.000 0.482 175 L N 2.471 123.981 121.223 0.479 0.000 2.362 175 L HA 0.824 5.162 4.340 -0.003 0.000 0.271 175 L C -0.676 176.352 176.870 0.263 0.000 1.002 175 L CA -0.165 54.891 54.840 0.361 0.000 0.818 175 L CB 1.990 44.279 42.059 0.384 0.000 1.298 175 L HN 0.639 nan 8.230 nan 0.000 0.420 176 S N 2.474 118.300 115.700 0.210 0.000 2.707 176 S HA 0.478 4.946 4.470 -0.003 0.000 0.303 176 S C -1.084 173.645 174.600 0.216 0.000 1.132 176 S CA -0.418 57.908 58.200 0.211 0.000 1.046 176 S CB 1.407 64.716 63.200 0.182 0.000 1.004 176 S HN 0.641 nan 8.310 nan 0.000 0.483 177 S N 3.503 119.368 115.700 0.275 0.000 2.437 177 S HA 0.670 5.139 4.470 -0.003 0.000 0.305 177 S C -0.637 174.250 174.600 0.477 0.000 1.109 177 S CA -0.324 58.092 58.200 0.361 0.000 1.099 177 S CB 0.826 64.269 63.200 0.406 0.000 1.004 177 S HN 0.731 nan 8.310 nan 0.000 0.475 178 T N 5.670 120.394 114.554 0.282 0.000 2.788 178 T HA 0.354 4.702 4.350 -0.003 0.000 0.296 178 T C -0.546 174.087 174.700 -0.112 0.000 1.009 178 T CA -0.417 61.750 62.100 0.112 0.000 0.949 178 T CB 0.777 69.682 68.868 0.063 0.000 0.946 178 T HN 0.539 nan 8.240 nan 0.000 0.453 179 L N 4.489 125.410 121.223 -0.502 0.000 2.313 179 L HA 0.455 4.793 4.340 -0.003 0.000 0.282 179 L C -0.083 176.575 176.870 -0.353 0.000 1.092 179 L CA 0.449 54.864 54.840 -0.709 0.000 0.831 179 L CB 0.549 41.719 42.059 -1.480 0.000 1.159 179 L HN 0.598 nan 8.230 nan 0.000 0.442 180 T N 6.499 120.927 114.554 -0.210 0.000 2.791 180 T HA 0.615 4.963 4.350 -0.003 0.000 0.288 180 T C -0.299 174.355 174.700 -0.077 0.000 0.999 180 T CA -0.400 61.625 62.100 -0.125 0.000 0.952 180 T CB 0.743 69.561 68.868 -0.083 0.000 0.938 180 T HN 0.405 nan 8.240 nan 0.000 0.444 181 L N 2.048 123.239 121.223 -0.053 0.000 2.333 181 L HA 0.647 4.986 4.340 -0.003 0.000 0.263 181 L C 0.703 177.582 176.870 0.015 0.000 1.014 181 L CA -1.142 53.709 54.840 0.019 0.000 0.820 181 L CB 2.203 44.331 42.059 0.115 0.000 1.352 181 L HN 0.709 nan 8.230 nan 0.000 0.421 182 S N -0.370 115.360 115.700 0.050 0.000 2.614 182 S HA 0.161 4.629 4.470 -0.003 0.000 0.265 182 S C 0.799 175.443 174.600 0.074 0.000 1.303 182 S CA -0.542 57.682 58.200 0.040 0.000 1.000 182 S CB 1.357 64.584 63.200 0.045 0.000 0.935 182 S HN 0.728 nan 8.310 nan 0.000 0.551 183 K N 0.817 121.247 120.400 0.051 0.000 2.063 183 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 183 K C 2.217 178.904 176.600 0.145 0.000 1.048 183 K CA 1.407 57.744 56.287 0.084 0.000 0.928 183 K CB -0.956 31.571 32.500 0.045 0.000 0.713 183 K HN 0.771 nan 8.250 nan 0.000 0.442 184 A N 2.060 124.939 122.820 0.097 0.000 1.849 184 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 184 A C 1.847 179.494 177.584 0.106 0.000 1.202 184 A CA 2.207 54.293 52.037 0.082 0.000 0.629 184 A CB -0.882 18.150 19.000 0.054 0.000 0.834 184 A HN 0.427 nan 8.150 nan 0.000 0.447 185 D N -1.783 118.696 120.400 0.132 0.000 2.116 185 D HA -0.195 4.443 4.640 -0.003 0.000 0.193 185 D C 1.735 178.210 176.300 0.291 0.000 0.998 185 D CA 1.876 55.984 54.000 0.182 0.000 0.836 185 D CB -0.505 40.403 40.800 0.180 0.000 0.951 185 D HN 0.614 nan 8.370 nan 0.000 0.449 186 Y N 1.778 122.183 120.300 0.176 0.000 2.165 186 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 186 Y C 1.848 177.895 175.900 0.246 0.000 1.155 186 Y CA 1.651 59.890 58.100 0.231 0.000 1.164 186 Y CB -0.060 38.432 38.460 0.054 0.000 0.978 186 Y HN -0.012 nan 8.280 nan 0.000 0.513 187 E N -0.438 119.844 120.200 0.138 0.000 2.511 187 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 187 E C 1.506 178.070 176.600 -0.060 0.000 1.066 187 E CA 0.183 56.593 56.400 0.017 0.000 0.871 187 E CB 0.134 29.886 29.700 0.086 0.000 0.863 187 E HN 0.339 nan 8.360 nan 0.000 0.520 188 K N 0.121 120.449 120.400 -0.119 0.000 2.400 188 K HA 0.099 4.418 4.320 -0.003 0.000 0.194 188 K C 0.092 176.330 176.600 -0.603 0.000 1.033 188 K CA 0.553 56.632 56.287 -0.347 0.000 1.021 188 K CB 0.166 32.407 32.500 -0.433 0.000 0.808 188 K HN 0.257 nan 8.250 nan 0.000 0.505 189 H N -1.104 117.924 119.070 -0.070 0.000 2.747 189 H HA 0.260 4.814 4.556 -0.003 0.000 0.371 189 H C 0.750 175.981 175.328 -0.161 0.000 1.161 189 H CA -0.680 55.268 56.048 -0.167 0.000 1.167 189 H CB 2.346 31.911 29.762 -0.329 0.000 1.732 189 H HN -0.298 nan 8.280 nan 0.000 0.544 190 K N 0.700 121.058 120.400 -0.070 0.000 2.157 190 K HA 0.188 4.506 4.320 -0.003 0.000 0.207 190 K C -0.206 176.333 176.600 -0.102 0.000 1.030 190 K CA 0.255 56.511 56.287 -0.052 0.000 0.965 190 K CB 0.586 33.062 32.500 -0.042 0.000 0.877 190 K HN 0.296 nan 8.250 nan 0.000 0.460 191 V N 2.380 122.153 119.914 -0.235 0.000 2.364 191 V HA 0.340 4.458 4.120 -0.003 0.000 0.272 191 V C -1.524 174.266 176.094 -0.506 0.000 1.036 191 V CA -0.678 61.461 62.300 -0.268 0.000 0.880 191 V CB 0.439 32.172 31.823 -0.149 0.000 0.991 191 V HN 0.241 nan 8.190 nan 0.000 0.460 192 Y N 5.504 125.530 120.300 -0.456 0.000 2.342 192 Y HA 0.751 5.300 4.550 -0.002 0.000 0.338 192 Y C 0.479 176.214 175.900 -0.275 0.000 0.965 192 Y CA -0.141 57.711 58.100 -0.413 0.000 1.159 192 Y CB 1.740 39.782 38.460 -0.696 0.000 1.157 192 Y HN 0.795 nan 8.280 nan 0.000 0.486 193 A N 2.005 124.859 122.820 0.057 0.000 2.413 193 A HA 0.729 5.047 4.320 -0.003 0.000 0.307 193 A C -1.428 176.168 177.584 0.021 0.000 1.087 193 A CA -0.728 51.329 52.037 0.033 0.000 0.750 193 A CB 1.293 20.268 19.000 -0.041 0.000 1.296 193 A HN 0.816 nan 8.150 nan 0.000 0.423 194 c N 1.748 120.244 118.600 -0.174 0.000 2.356 194 c HA 0.641 5.209 4.570 -0.003 0.000 0.324 194 c C -0.367 173.524 174.090 -0.331 0.000 1.167 194 c CA -0.385 55.640 56.329 -0.508 0.000 1.420 194 c CB -0.373 41.688 42.510 -0.748 0.000 2.036 194 c HN 0.910 nan 8.230 nan 0.000 0.435 195 E N 4.537 124.563 120.200 -0.290 0.000 2.115 195 E HA 0.530 4.878 4.350 -0.003 0.000 0.282 195 E C -1.149 175.326 176.600 -0.208 0.000 0.987 195 E CA -0.252 56.029 56.400 -0.198 0.000 0.797 195 E CB 1.279 30.898 29.700 -0.135 0.000 1.086 195 E HN 0.631 nan 8.360 nan 0.000 0.397 196 V N 4.562 124.365 119.914 -0.184 0.000 2.370 196 V HA 0.261 4.379 4.120 -0.003 0.000 0.283 196 V C -0.164 175.854 176.094 -0.126 0.000 1.023 196 V CA -0.499 61.694 62.300 -0.178 0.000 0.857 196 V CB 1.783 33.484 31.823 -0.204 0.000 0.985 196 V HN 0.709 nan 8.190 nan 0.000 0.443 197 T N 4.807 119.295 114.554 -0.110 0.000 2.770 197 T HA 0.600 4.948 4.350 -0.003 0.000 0.283 197 T C -0.795 173.884 174.700 -0.036 0.000 0.988 197 T CA -0.316 61.742 62.100 -0.070 0.000 0.957 197 T CB 0.673 69.499 68.868 -0.070 0.000 0.930 197 T HN 0.863 nan 8.240 nan 0.000 0.443 198 H N 0.790 119.780 119.070 -0.132 0.000 3.046 198 H HA 0.318 4.872 4.556 -0.003 0.000 0.361 198 H C 0.871 176.155 175.328 -0.074 0.000 1.235 198 H CA -0.587 55.383 56.048 -0.131 0.000 1.146 198 H CB 1.658 31.309 29.762 -0.185 0.000 1.859 198 H HN 0.481 nan 8.280 nan 0.000 0.548 199 Q N 2.063 121.424 119.800 -0.732 0.000 2.135 199 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 199 Q C 1.236 177.110 176.000 -0.209 0.000 0.981 199 Q CA 1.774 57.303 55.803 -0.456 0.000 0.856 199 Q CB -0.217 28.218 28.738 -0.504 0.000 0.902 199 Q HN 0.863 nan 8.270 nan 0.000 0.425 200 G N -0.453 108.312 108.800 -0.059 0.000 3.181 200 G HA2 0.185 4.143 3.960 -0.003 0.000 0.219 200 G HA3 0.185 4.143 3.960 -0.003 0.000 0.219 200 G C -0.235 174.752 174.900 0.145 0.000 1.182 200 G CA -0.188 45.013 45.100 0.169 0.000 0.791 200 G HN 0.046 nan 8.290 nan 0.000 0.537 201 L N 0.204 121.486 121.223 0.099 0.000 2.322 201 L HA 0.451 4.789 4.340 -0.003 0.000 0.281 201 L C 1.429 178.304 176.870 0.009 0.000 1.014 201 L CA -0.017 54.852 54.840 0.048 0.000 0.815 201 L CB 1.889 43.972 42.059 0.041 0.000 1.247 201 L HN -0.025 nan 8.230 nan 0.000 0.421 202 S N 0.446 116.148 115.700 0.002 0.000 2.383 202 S HA -0.001 4.467 4.470 -0.003 0.000 0.227 202 S C 0.483 175.074 174.600 -0.016 0.000 1.026 202 S CA 1.133 59.329 58.200 -0.007 0.000 0.981 202 S CB 0.024 63.221 63.200 -0.005 0.000 0.818 202 S HN 0.804 nan 8.310 nan 0.000 0.472 203 S N 0.266 115.955 115.700 -0.019 0.000 2.579 203 S HA 0.566 5.034 4.470 -0.003 0.000 0.272 203 S C -3.331 171.248 174.600 -0.034 0.000 1.141 203 S CA -1.596 56.587 58.200 -0.027 0.000 0.843 203 S CB 1.526 64.710 63.200 -0.027 0.000 1.122 203 S HN -0.012 nan 8.310 nan 0.000 0.468 204 P HA 0.258 nan 4.420 nan 0.000 0.271 204 P C -0.727 176.533 177.300 -0.066 0.000 1.216 204 P CA -0.264 62.801 63.100 -0.058 0.000 0.771 204 P CB 0.507 32.168 31.700 -0.065 0.000 0.864 205 V N 4.038 123.903 119.914 -0.082 0.000 2.498 205 V HA 0.192 4.310 4.120 -0.003 0.000 0.279 205 V C 0.725 176.751 176.094 -0.112 0.000 1.048 205 V CA 0.320 62.564 62.300 -0.094 0.000 0.967 205 V CB 0.973 32.731 31.823 -0.108 0.000 0.988 205 V HN 0.570 nan 8.190 nan 0.000 0.473 206 T N 6.059 120.554 114.554 -0.099 0.000 2.788 206 T HA 0.361 4.709 4.350 -0.003 0.000 0.296 206 T C -0.239 174.406 174.700 -0.091 0.000 1.009 206 T CA -0.727 61.312 62.100 -0.102 0.000 0.949 206 T CB 0.515 69.335 68.868 -0.080 0.000 0.946 206 T HN 0.399 nan 8.240 nan 0.000 0.453 207 K N 2.310 122.647 120.400 -0.105 0.000 2.213 207 K HA 0.657 4.975 4.320 -0.003 0.000 0.270 207 K C -0.114 176.485 176.600 -0.002 0.000 1.002 207 K CA -0.440 55.806 56.287 -0.068 0.000 0.868 207 K CB 1.935 34.371 32.500 -0.106 0.000 1.093 207 K HN 0.575 nan 8.250 nan 0.000 0.454 208 S N 2.709 118.439 115.700 0.050 0.000 2.627 208 S HA 0.847 5.316 4.470 -0.003 0.000 0.283 208 S C -1.536 173.195 174.600 0.218 0.000 1.127 208 S CA -0.761 57.491 58.200 0.088 0.000 0.863 208 S CB 0.763 63.970 63.200 0.012 0.000 1.121 208 S HN 0.451 nan 8.310 nan 0.000 0.479 209 F N 0.620 120.642 119.950 0.120 0.000 2.693 209 F HA 0.652 5.177 4.527 -0.003 0.000 0.309 209 F C -1.240 174.657 175.800 0.162 0.000 1.129 209 F CA -0.945 57.131 58.000 0.127 0.000 0.948 209 F CB 0.895 39.977 39.000 0.135 0.000 1.315 209 F HN 0.483 nan 8.300 nan 0.000 0.447 210 N N 1.465 120.368 118.700 0.339 0.000 2.370 210 N HA 0.361 5.099 4.740 -0.003 0.000 0.303 210 N C -1.110 174.632 175.510 0.386 0.000 1.103 210 N CA -0.945 52.240 53.050 0.225 0.000 0.848 210 N CB 2.279 40.845 38.487 0.131 0.000 1.235 210 N HN 0.594 nan 8.380 nan 0.000 0.496 211 R N 1.058 121.732 120.500 0.289 0.000 2.498 211 R HA 0.181 4.519 4.340 -0.003 0.000 0.334 211 R C 0.938 177.350 176.300 0.186 0.000 1.106 211 R CA 0.383 56.645 56.100 0.270 0.000 0.995 211 R CB -0.655 29.719 30.300 0.123 0.000 0.989 211 R HN 0.866 nan 8.270 nan 0.000 0.455 212 G N 0.000 108.914 108.800 0.189 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 212 G CA 0.000 45.175 45.100 0.124 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925