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 1rdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMQLM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 4.788 126.014 121.223 0.006 0.000 2.426 2 L HA 0.281 4.593 4.340 -0.047 0.000 0.271 2 L C 1.008 177.882 176.870 0.007 0.000 1.169 2 L CA -0.539 54.305 54.840 0.006 0.000 0.836 2 L CB 0.665 42.732 42.059 0.012 0.000 1.112 2 L HN 0.731 nan 8.230 nan 0.000 0.465 3 K N 0.971 121.372 120.400 0.001 0.000 2.228 3 K HA 0.054 4.346 4.320 -0.047 0.000 0.202 3 K C 0.220 176.820 176.600 0.001 0.000 1.051 3 K CA 0.818 57.106 56.287 0.002 0.000 0.960 3 K CB 0.135 32.634 32.500 -0.002 0.000 0.743 3 K HN 0.511 nan 8.250 nan 0.000 0.458 4 Q N 0.726 120.518 119.800 -0.013 0.000 2.312 4 Q HA 0.280 4.592 4.340 -0.047 0.000 0.263 4 Q C -0.490 175.489 176.000 -0.035 0.000 0.995 4 Q CA -0.681 55.102 55.803 -0.034 0.000 0.853 4 Q CB 2.496 31.197 28.738 -0.062 0.000 1.300 4 Q HN -0.214 nan 8.270 nan 0.000 0.448 5 V N 2.594 122.477 119.914 -0.052 0.000 2.572 5 V HA 0.010 4.102 4.120 -0.047 0.000 0.291 5 V C 0.200 176.214 176.094 -0.134 0.000 1.039 5 V CA 0.343 62.608 62.300 -0.059 0.000 1.055 5 V CB 0.494 32.245 31.823 -0.121 0.000 0.969 5 V HN 0.674 nan 8.190 nan 0.000 0.482 6 E N 5.340 125.477 120.200 -0.106 0.000 2.199 6 E HA 0.677 4.999 4.350 -0.047 0.000 0.269 6 E C -1.081 175.373 176.600 -0.243 0.000 0.899 6 E CA -0.558 55.705 56.400 -0.228 0.000 0.772 6 E CB 2.562 32.169 29.700 -0.156 0.000 1.155 6 E HN 0.507 nan 8.360 nan 0.000 0.408 7 I N 2.879 123.148 120.570 -0.502 0.000 2.582 7 I HA 0.446 4.587 4.170 -0.047 0.000 0.292 7 I C -1.143 174.610 176.117 -0.607 0.000 1.066 7 I CA -0.792 60.298 61.300 -0.349 0.000 1.053 7 I CB 1.261 39.101 38.000 -0.266 0.000 1.241 7 I HN 0.433 nan 8.210 nan 0.000 0.421 8 F N 2.575 122.547 119.950 0.037 0.000 2.565 8 F HA 0.701 5.198 4.527 -0.050 0.000 0.313 8 F C 0.117 175.977 175.800 0.099 0.000 1.091 8 F CA -0.680 57.365 58.000 0.074 0.000 0.915 8 F CB 2.482 41.537 39.000 0.092 0.000 1.208 8 F HN 0.359 nan 8.300 nan 0.000 0.453 9 T N -1.390 113.328 114.554 0.273 0.000 2.900 9 T HA 0.715 5.037 4.350 -0.047 0.000 0.303 9 T C -1.834 172.998 174.700 0.220 0.000 1.142 9 T CA -0.657 61.578 62.100 0.225 0.000 1.007 9 T CB 2.699 71.662 68.868 0.159 0.000 1.156 9 T HN 0.557 nan 8.240 nan 0.000 0.490 10 D N -1.084 119.443 120.400 0.212 0.000 2.623 10 D HA 0.674 5.286 4.640 -0.047 0.000 0.241 10 D C -0.898 175.517 176.300 0.193 0.000 1.241 10 D CA -0.053 54.057 54.000 0.184 0.000 0.788 10 D CB 2.126 43.023 40.800 0.161 0.000 1.413 10 D HN 1.102 nan 8.370 nan 0.000 0.429 11 G N -0.156 108.738 108.800 0.157 0.000 2.667 11 G HA2 0.560 4.492 3.960 -0.047 0.000 0.298 11 G HA3 0.560 4.492 3.960 -0.047 0.000 0.298 11 G C -1.484 173.476 174.900 0.101 0.000 1.377 11 G CA -0.434 44.755 45.100 0.149 0.000 0.964 11 G HN 0.324 nan 8.290 nan 0.000 0.493 12 S N -0.924 114.828 115.700 0.086 0.000 2.569 12 S HA 0.758 5.200 4.470 -0.047 0.000 0.280 12 S C -1.338 173.283 174.600 0.036 0.000 1.111 12 S CA -0.593 57.640 58.200 0.055 0.000 0.887 12 S CB 1.760 64.992 63.200 0.054 0.000 1.095 12 S HN 1.304 nan 8.310 nan 0.000 0.476 13 C N 4.082 123.392 119.300 0.017 0.000 2.891 13 C HA 0.526 4.958 4.460 -0.047 0.000 0.342 13 C C 0.535 175.523 174.990 -0.004 0.000 1.126 13 C CA -0.570 58.446 59.018 -0.004 0.000 1.322 13 C CB 0.567 28.288 27.740 -0.030 0.000 1.763 13 C HN 1.010 nan 8.230 nan 0.000 0.491 14 L N 3.675 124.893 121.223 -0.008 0.000 2.592 14 L HA 0.411 4.723 4.340 -0.047 0.000 0.227 14 L C 1.213 178.077 176.870 -0.010 0.000 1.127 14 L CA 0.852 55.689 54.840 -0.005 0.000 0.884 14 L CB -0.147 41.910 42.059 -0.003 0.000 1.065 14 L HN 0.878 nan 8.230 nan 0.000 0.457 15 G N -0.978 107.809 108.800 -0.021 0.000 2.619 15 G HA2 0.266 4.198 3.960 -0.047 0.000 0.305 15 G HA3 0.266 4.198 3.960 -0.047 0.000 0.305 15 G C -1.714 173.165 174.900 -0.035 0.000 1.330 15 G CA -0.431 44.656 45.100 -0.021 0.000 0.789 15 G HN -0.102 nan 8.290 nan 0.000 0.487 16 N N 1.144 119.830 118.700 -0.024 0.000 2.725 16 N HA 0.464 5.176 4.740 -0.047 0.000 0.248 16 N C -2.403 173.115 175.510 0.014 0.000 1.402 16 N CA -0.924 52.115 53.050 -0.017 0.000 0.766 16 N CB 1.359 39.850 38.487 0.007 0.000 1.223 16 N HN 0.505 nan 8.380 nan 0.000 0.515 17 P HA 0.783 nan 4.420 nan 0.000 0.280 17 P C -0.188 177.045 177.300 -0.112 0.000 1.272 17 P CA -0.450 62.549 63.100 -0.168 0.000 0.819 17 P CB 1.817 33.268 31.700 -0.415 0.000 1.122 18 G N -0.492 108.225 108.800 -0.138 0.000 2.559 18 G HA2 0.505 4.437 3.960 -0.047 0.000 0.291 18 G HA3 0.505 4.437 3.960 -0.047 0.000 0.291 18 G C -3.404 171.454 174.900 -0.070 0.000 1.424 18 G CA -1.103 43.952 45.100 -0.075 0.000 0.786 18 G HN 0.254 nan 8.290 nan 0.000 0.485 19 P HA 0.443 nan 4.420 nan 0.000 0.268 19 P C 0.339 177.642 177.300 0.005 0.000 1.205 19 P CA 0.509 63.606 63.100 -0.005 0.000 0.771 19 P CB 1.393 33.092 31.700 -0.002 0.000 0.858 20 G N 0.614 109.440 108.800 0.043 0.000 2.687 20 G HA2 0.733 4.665 3.960 -0.047 0.000 0.291 20 G HA3 0.733 4.665 3.960 -0.047 0.000 0.291 20 G C -1.281 173.692 174.900 0.121 0.000 1.420 20 G CA -0.589 44.543 45.100 0.054 0.000 0.796 20 G HN 0.679 nan 8.290 nan 0.000 0.485 21 G N -1.765 107.106 108.800 0.117 0.000 2.608 21 G HA2 0.756 4.688 3.960 -0.047 0.000 0.291 21 G HA3 0.756 4.688 3.960 -0.047 0.000 0.291 21 G C -1.667 173.328 174.900 0.159 0.000 1.425 21 G CA -0.221 44.954 45.100 0.125 0.000 0.787 21 G HN 1.603 nan 8.290 nan 0.000 0.484 22 Y N -1.636 118.748 120.300 0.140 0.000 2.609 22 Y HA 0.868 5.409 4.550 -0.014 0.000 0.342 22 Y C -0.050 175.925 175.900 0.124 0.000 1.058 22 Y CA -1.638 56.532 58.100 0.117 0.000 1.055 22 Y CB 1.775 40.300 38.460 0.109 0.000 1.292 22 Y HN 1.012 nan 8.280 nan 0.000 0.476 23 G N 0.413 109.436 108.800 0.372 0.000 2.732 23 G HA2 0.732 4.664 3.960 -0.047 0.000 0.295 23 G HA3 0.732 4.664 3.960 -0.047 0.000 0.295 23 G C -1.995 173.136 174.900 0.385 0.000 1.456 23 G CA -0.586 44.688 45.100 0.291 0.000 1.050 23 G HN 1.152 nan 8.290 nan 0.000 0.525 24 A N 2.206 125.281 122.820 0.425 0.000 2.422 24 A HA 0.824 5.115 4.320 -0.047 0.000 0.302 24 A C -0.892 176.923 177.584 0.385 0.000 1.041 24 A CA -0.558 51.705 52.037 0.376 0.000 0.708 24 A CB 1.209 20.399 19.000 0.317 0.000 1.257 24 A HN 0.674 nan 8.150 nan 0.000 0.414 25 I N 2.302 123.084 120.570 0.354 0.000 2.378 25 I HA 0.429 4.571 4.170 -0.047 0.000 0.291 25 I C -0.875 175.459 176.117 0.362 0.000 0.992 25 I CA -0.667 60.830 61.300 0.329 0.000 1.154 25 I CB 1.774 39.923 38.000 0.248 0.000 1.315 25 I HN 0.597 nan 8.210 nan 0.000 0.448 26 L N 7.425 128.832 121.223 0.307 0.000 2.349 26 L HA 0.539 4.851 4.340 -0.047 0.000 0.278 26 L C -0.800 176.195 176.870 0.208 0.000 0.996 26 L CA -0.178 54.810 54.840 0.246 0.000 0.825 26 L CB 1.161 43.425 42.059 0.341 0.000 1.243 26 L HN 0.475 nan 8.230 nan 0.000 0.412 27 R N 5.553 126.160 120.500 0.178 0.000 2.272 27 R HA 0.356 4.668 4.340 -0.047 0.000 0.323 27 R C -1.792 174.620 176.300 0.186 0.000 1.002 27 R CA -0.459 55.737 56.100 0.160 0.000 0.900 27 R CB 1.217 31.604 30.300 0.145 0.000 1.151 27 R HN 0.747 nan 8.270 nan 0.000 0.507 28 Y N 3.003 123.319 120.300 0.025 0.000 2.470 28 Y HA 0.285 4.805 4.550 -0.051 0.000 0.341 28 Y C 0.424 176.330 175.900 0.010 0.000 1.021 28 Y CA -0.708 57.397 58.100 0.009 0.000 1.025 28 Y CB 1.188 39.658 38.460 0.016 0.000 1.266 28 Y HN 0.555 nan 8.280 nan 0.000 0.448 29 R N 2.072 122.444 120.500 -0.213 0.000 4.030 29 R HA -0.231 4.081 4.340 -0.047 0.000 0.294 29 R C 0.691 176.924 176.300 -0.112 0.000 0.243 29 R CA 1.661 57.582 56.100 -0.298 0.000 1.002 29 R CB -1.835 28.174 30.300 -0.485 0.000 1.009 29 R HN 1.034 nan 8.270 nan 0.000 0.555 30 G N 1.663 110.407 108.800 -0.094 0.000 3.274 30 G HA2 0.178 4.110 3.960 -0.047 0.000 0.250 30 G HA3 0.178 4.110 3.960 -0.047 0.000 0.250 30 G C 0.392 175.280 174.900 -0.020 0.000 1.024 30 G CA -0.265 44.810 45.100 -0.042 0.000 0.840 30 G HN 0.084 nan 8.290 nan 0.000 0.522 31 R N 0.365 120.856 120.500 -0.015 0.000 2.541 31 R HA 0.535 4.847 4.340 -0.047 0.000 0.254 31 R C -0.897 175.427 176.300 0.040 0.000 1.130 31 R CA -0.525 55.578 56.100 0.006 0.000 1.152 31 R CB 0.923 31.227 30.300 0.005 0.000 1.222 31 R HN 0.173 nan 8.270 nan 0.000 0.579 32 E N 1.139 121.355 120.200 0.026 0.000 2.279 32 E HA 0.214 4.536 4.350 -0.047 0.000 0.252 32 E C -1.345 175.252 176.600 -0.005 0.000 0.894 32 E CA -0.351 56.070 56.400 0.035 0.000 0.785 32 E CB 1.051 30.763 29.700 0.020 0.000 1.237 32 E HN 0.244 nan 8.360 nan 0.000 0.418 33 K N 2.191 122.592 120.400 0.002 0.000 2.182 33 K HA 0.425 4.717 4.320 -0.047 0.000 0.262 33 K C -0.975 175.491 176.600 -0.223 0.000 0.957 33 K CA -0.546 55.638 56.287 -0.171 0.000 0.842 33 K CB 2.062 34.435 32.500 -0.212 0.000 1.099 33 K HN 0.291 nan 8.250 nan 0.000 0.438 34 T N 3.188 117.524 114.554 -0.362 0.000 2.792 34 T HA 0.482 4.804 4.350 -0.047 0.000 0.280 34 T C -0.951 173.531 174.700 -0.364 0.000 0.990 34 T CA -0.565 61.415 62.100 -0.200 0.000 0.960 34 T CB 0.232 69.049 68.868 -0.085 0.000 0.939 34 T HN 0.231 nan 8.240 nan 0.000 0.439 35 F N 1.466 121.494 119.950 0.131 0.000 2.508 35 F HA 0.735 5.236 4.527 -0.043 0.000 0.325 35 F C 0.661 176.550 175.800 0.149 0.000 1.090 35 F CA -0.782 57.327 58.000 0.182 0.000 0.945 35 F CB 2.139 41.316 39.000 0.295 0.000 1.156 35 F HN 0.462 nan 8.300 nan 0.000 0.463 36 S N 1.792 117.557 115.700 0.108 0.000 2.563 36 S HA 0.843 5.285 4.470 -0.047 0.000 0.279 36 S C -1.603 172.732 174.600 -0.441 0.000 1.155 36 S CA -0.316 57.693 58.200 -0.317 0.000 0.928 36 S CB 1.092 64.212 63.200 -0.132 0.000 1.107 36 S HN 1.123 nan 8.310 nan 0.000 0.462 37 A N 2.577 124.929 122.820 -0.780 0.000 2.594 37 A HA 0.911 5.203 4.320 -0.047 0.000 0.295 37 A C -0.177 177.229 177.584 -0.297 0.000 1.071 37 A CA -0.281 51.512 52.037 -0.407 0.000 0.685 37 A CB 1.350 20.206 19.000 -0.239 0.000 1.285 37 A HN 1.324 nan 8.150 nan 0.000 0.405 38 G N -0.277 108.380 108.800 -0.239 0.000 2.452 38 G HA2 0.619 4.551 3.960 -0.047 0.000 0.324 38 G HA3 0.619 4.551 3.960 -0.047 0.000 0.324 38 G C -1.579 173.182 174.900 -0.231 0.000 1.214 38 G CA -0.340 44.706 45.100 -0.090 0.000 0.947 38 G HN 0.485 nan 8.290 nan 0.000 0.478 39 Y N 0.237 120.527 120.300 -0.016 0.000 2.409 39 Y HA 0.331 4.862 4.550 -0.032 0.000 0.343 39 Y C 1.821 177.703 175.900 -0.029 0.000 0.973 39 Y CA -0.351 57.744 58.100 -0.008 0.000 1.064 39 Y CB 2.475 40.939 38.460 0.007 0.000 1.207 39 Y HN 0.697 nan 8.280 nan 0.000 0.452 40 T N -0.754 113.858 114.554 0.097 0.000 2.788 40 T HA -0.120 4.202 4.350 -0.047 0.000 0.268 40 T C 0.730 175.439 174.700 0.014 0.000 1.044 40 T CA 1.110 63.233 62.100 0.039 0.000 1.139 40 T CB 0.040 68.922 68.868 0.024 0.000 0.867 40 T HN 0.541 nan 8.240 nan 0.000 0.454 41 R N 0.255 120.757 120.500 0.003 0.000 2.575 41 R HA 0.517 4.829 4.340 -0.047 0.000 0.292 41 R C -1.198 174.933 176.300 -0.282 0.000 1.246 41 R CA -0.179 55.855 56.100 -0.111 0.000 0.973 41 R CB 1.641 31.910 30.300 -0.052 0.000 1.187 41 R HN 0.289 nan 8.270 nan 0.000 0.478 42 T N 0.507 114.847 114.554 -0.357 0.000 2.637 42 T HA 0.500 4.822 4.350 -0.047 0.000 0.303 42 T C -1.195 173.253 174.700 -0.420 0.000 1.288 42 T CA -0.184 61.626 62.100 -0.483 0.000 1.040 42 T CB 1.472 70.201 68.868 -0.232 0.000 1.644 42 T HN 0.557 nan 8.240 nan 0.000 0.480 43 T N -0.708 113.676 114.554 -0.284 0.000 2.916 43 T HA 0.439 4.761 4.350 -0.047 0.000 0.292 43 T C 0.906 175.536 174.700 -0.117 0.000 1.064 43 T CA -0.478 61.522 62.100 -0.165 0.000 1.011 43 T CB 1.509 70.319 68.868 -0.096 0.000 1.152 43 T HN 0.625 nan 8.240 nan 0.000 0.510 44 N N 0.932 119.580 118.700 -0.086 0.000 2.069 44 N HA -0.162 4.550 4.740 -0.047 0.000 0.191 44 N C 1.642 177.098 175.510 -0.091 0.000 1.031 44 N CA 2.060 55.077 53.050 -0.055 0.000 0.852 44 N CB -0.376 38.092 38.487 -0.030 0.000 1.018 44 N HN 0.708 nan 8.380 nan 0.000 0.423 45 N N -0.400 118.180 118.700 -0.199 0.000 2.104 45 N HA -0.137 4.575 4.740 -0.047 0.000 0.190 45 N C 1.665 177.039 175.510 -0.227 0.000 1.024 45 N CA 0.983 53.788 53.050 -0.408 0.000 0.853 45 N CB -0.062 37.820 38.487 -1.009 0.000 1.008 45 N HN 0.254 nan 8.380 nan 0.000 0.424 46 R N 0.135 120.531 120.500 -0.173 0.000 2.092 46 R HA 0.041 4.353 4.340 -0.047 0.000 0.231 46 R C 1.912 178.124 176.300 -0.146 0.000 1.119 46 R CA 0.965 56.981 56.100 -0.139 0.000 0.970 46 R CB -0.072 30.157 30.300 -0.119 0.000 0.864 46 R HN 0.255 nan 8.270 nan 0.000 0.440 47 M N 0.175 119.713 119.600 -0.103 0.000 2.374 47 M HA -0.118 4.334 4.480 -0.047 0.000 0.264 47 M C 1.635 177.940 176.300 0.009 0.000 1.067 47 M CA 1.549 56.834 55.300 -0.025 0.000 1.103 47 M CB -0.368 32.261 32.600 0.048 0.000 1.402 47 M HN 0.165 nan 8.290 nan 0.000 0.444 48 Q N -0.450 119.354 119.800 0.007 0.000 2.402 48 Q HA 0.146 4.458 4.340 -0.047 0.000 0.206 48 Q C 2.038 178.048 176.000 0.016 0.000 0.919 48 Q CA 0.249 56.089 55.803 0.061 0.000 0.923 48 Q CB 0.412 29.227 28.738 0.128 0.000 1.048 48 Q HN 0.454 nan 8.270 nan 0.000 0.515 49 L N -0.594 120.595 121.223 -0.057 0.000 2.095 49 L HA -0.094 4.218 4.340 -0.047 0.000 0.204 49 L C 2.259 179.013 176.870 -0.193 0.000 1.080 49 L CA 0.592 55.330 54.840 -0.169 0.000 0.759 49 L CB -0.221 41.646 42.059 -0.320 0.000 0.914 49 L HN 0.357 nan 8.230 nan 0.000 0.439 50 M N 0.406 119.867 119.600 -0.231 0.000 2.108 50 M HA -0.196 4.255 4.480 -0.047 0.000 0.261 50 M C 2.322 178.298 176.300 -0.539 0.000 1.066 50 M CA 2.138 57.227 55.300 -0.352 0.000 1.107 50 M CB -0.467 31.916 32.600 -0.361 0.000 1.356 50 M HN 0.201 nan 8.290 nan 0.000 0.406 51 A N -0.284 122.249 122.820 -0.478 0.000 1.892 51 A HA -0.101 4.191 4.320 -0.047 0.000 0.218 51 A C 2.383 179.823 177.584 -0.238 0.000 1.188 51 A CA 2.536 54.335 52.037 -0.397 0.000 0.631 51 A CB -1.555 17.445 19.000 -0.000 0.000 0.822 51 A HN 0.672 nan 8.150 nan 0.000 0.447 52 A N -0.334 122.408 122.820 -0.129 0.000 1.873 52 A HA -0.048 4.244 4.320 -0.047 0.000 0.215 52 A C 2.146 179.649 177.584 -0.136 0.000 1.186 52 A CA 1.491 53.488 52.037 -0.067 0.000 0.616 52 A CB -0.610 18.433 19.000 0.070 0.000 0.823 52 A HN 0.503 nan 8.150 nan 0.000 0.442 53 I N -0.517 119.952 120.570 -0.168 0.000 2.179 53 I HA -0.228 3.914 4.170 -0.047 0.000 0.242 53 I C 2.376 178.354 176.117 -0.231 0.000 1.088 53 I CA 1.217 62.419 61.300 -0.162 0.000 1.357 53 I CB -0.371 37.533 38.000 -0.159 0.000 1.051 53 I HN 0.152 nan 8.210 nan 0.000 0.409 54 V N 0.973 120.685 119.914 -0.337 0.000 2.287 54 V HA -0.319 3.773 4.120 -0.047 0.000 0.248 54 V C 2.671 178.388 176.094 -0.627 0.000 1.053 54 V CA 2.134 64.169 62.300 -0.442 0.000 1.027 54 V CB -0.960 30.584 31.823 -0.464 0.000 0.646 54 V HN 0.514 nan 8.190 nan 0.000 0.447 55 A N -0.549 121.937 122.820 -0.557 0.000 1.898 55 A HA -0.104 4.188 4.320 -0.047 0.000 0.216 55 A C 2.193 179.559 177.584 -0.363 0.000 1.181 55 A CA 1.589 53.324 52.037 -0.504 0.000 0.620 55 A CB -0.470 18.389 19.000 -0.235 0.000 0.819 55 A HN 0.495 nan 8.150 nan 0.000 0.442 56 L N -0.653 120.398 121.223 -0.286 0.000 2.056 56 L HA -0.164 4.148 4.340 -0.047 0.000 0.207 56 L C 2.432 179.190 176.870 -0.186 0.000 1.078 56 L CA 1.408 56.099 54.840 -0.249 0.000 0.749 56 L CB -0.540 41.436 42.059 -0.140 0.000 0.901 56 L HN 0.440 nan 8.230 nan 0.000 0.433 57 E N 0.067 120.165 120.200 -0.170 0.000 2.338 57 E HA -0.166 4.156 4.350 -0.047 0.000 0.197 57 E C 2.121 178.651 176.600 -0.116 0.000 1.007 57 E CA 0.777 57.110 56.400 -0.113 0.000 0.849 57 E CB -0.034 29.602 29.700 -0.107 0.000 0.774 57 E HN 0.495 nan 8.360 nan 0.000 0.506 58 A N 0.900 123.607 122.820 -0.188 0.000 2.067 58 A HA -0.001 4.291 4.320 -0.047 0.000 0.217 58 A C 1.142 178.665 177.584 -0.101 0.000 1.156 58 A CA 0.218 52.203 52.037 -0.086 0.000 0.683 58 A CB -0.136 18.850 19.000 -0.023 0.000 0.808 58 A HN 0.082 nan 8.150 nan 0.000 0.455 59 L N 0.397 121.453 121.223 -0.278 0.000 2.360 59 L HA 0.159 4.471 4.340 -0.047 0.000 0.276 59 L C 0.819 177.660 176.870 -0.049 0.000 1.121 59 L CA -0.452 54.145 54.840 -0.405 0.000 0.845 59 L CB 0.641 42.358 42.059 -0.570 0.000 1.143 59 L HN 0.074 nan 8.230 nan 0.000 0.452 60 K N 2.407 122.865 120.400 0.096 0.000 2.358 60 K HA 0.133 4.425 4.320 -0.047 0.000 0.197 60 K C 0.241 176.864 176.600 0.039 0.000 1.025 60 K CA 0.190 56.528 56.287 0.085 0.000 1.104 60 K CB 0.400 32.970 32.500 0.117 0.000 0.855 60 K HN 0.640 nan 8.250 nan 0.000 0.531 61 E N -0.508 119.731 120.200 0.064 0.000 2.433 61 E HA 0.219 4.541 4.350 -0.047 0.000 0.273 61 E C -1.000 175.583 176.600 -0.028 0.000 0.950 61 E CA -0.778 55.602 56.400 -0.033 0.000 0.796 61 E CB 0.397 30.136 29.700 0.065 0.000 1.330 61 E HN 0.016 nan 8.360 nan 0.000 0.455 62 H N -0.875 118.254 119.070 0.099 0.000 2.722 62 H HA 0.426 4.955 4.556 -0.046 0.000 0.328 62 H C -0.332 175.111 175.328 0.190 0.000 1.067 62 H CA 0.187 56.287 56.048 0.086 0.000 1.447 62 H CB 0.629 30.382 29.762 -0.016 0.000 1.469 62 H HN 0.418 nan 8.280 nan 0.000 0.544 63 C N 2.011 121.580 119.300 0.447 0.000 3.044 63 C HA 0.345 4.777 4.460 -0.047 0.000 0.315 63 C C -0.136 174.925 174.990 0.118 0.000 1.320 63 C CA -0.990 58.148 59.018 0.200 0.000 1.582 63 C CB 1.820 29.572 27.740 0.019 0.000 2.039 63 C HN 0.791 nan 8.230 nan 0.000 0.466 64 E N 0.834 121.051 120.200 0.029 0.000 2.081 64 E HA 0.541 4.863 4.350 -0.047 0.000 0.276 64 E C -1.088 175.454 176.600 -0.096 0.000 0.950 64 E CA -0.105 56.281 56.400 -0.023 0.000 0.776 64 E CB 1.190 30.878 29.700 -0.020 0.000 1.094 64 E HN 0.390 nan 8.360 nan 0.000 0.402 65 V N 4.511 124.329 119.914 -0.161 0.000 2.667 65 V HA 0.470 4.562 4.120 -0.047 0.000 0.308 65 V C -0.073 175.834 176.094 -0.311 0.000 1.048 65 V CA -0.821 61.321 62.300 -0.263 0.000 0.928 65 V CB 1.671 33.281 31.823 -0.355 0.000 1.004 65 V HN 0.582 nan 8.190 nan 0.000 0.444 66 I N 4.637 125.005 120.570 -0.337 0.000 2.410 66 I HA 0.479 4.621 4.170 -0.047 0.000 0.286 66 I C -0.774 175.050 176.117 -0.489 0.000 1.009 66 I CA -0.325 60.752 61.300 -0.371 0.000 1.111 66 I CB 1.716 39.549 38.000 -0.278 0.000 1.262 66 I HN 0.401 nan 8.210 nan 0.000 0.443 67 L N 5.467 126.335 121.223 -0.592 0.000 2.313 67 L HA 0.527 4.839 4.340 -0.047 0.000 0.283 67 L C -0.231 176.401 176.870 -0.396 0.000 1.013 67 L CA -0.077 54.419 54.840 -0.573 0.000 0.816 67 L CB 1.721 43.295 42.059 -0.809 0.000 1.236 67 L HN 0.578 nan 8.230 nan 0.000 0.419 68 S N 3.170 118.672 115.700 -0.330 0.000 2.456 68 S HA 0.707 5.149 4.470 -0.047 0.000 0.316 68 S C -0.656 174.004 174.600 0.100 0.000 1.089 68 S CA -0.255 57.883 58.200 -0.104 0.000 1.101 68 S CB 1.160 64.315 63.200 -0.074 0.000 0.995 68 S HN 0.757 nan 8.310 nan 0.000 0.468 69 T N 2.059 116.728 114.554 0.192 0.000 2.885 69 T HA 0.335 4.657 4.350 -0.047 0.000 0.322 69 T C -0.662 174.230 174.700 0.319 0.000 1.387 69 T CA -0.589 61.678 62.100 0.279 0.000 1.041 69 T CB 1.353 70.424 68.868 0.338 0.000 1.287 69 T HN 0.693 nan 8.240 nan 0.000 0.491 70 D N 1.409 121.956 120.400 0.246 0.000 2.349 70 D HA 0.123 4.735 4.640 -0.047 0.000 0.214 70 D C 0.726 177.137 176.300 0.184 0.000 1.063 70 D CA -0.133 53.988 54.000 0.202 0.000 0.847 70 D CB 0.103 40.985 40.800 0.136 0.000 0.933 70 D HN 0.296 nan 8.370 nan 0.000 0.513 71 S N 0.628 116.457 115.700 0.216 0.000 2.509 71 S HA -0.057 4.385 4.470 -0.047 0.000 0.287 71 S C 1.038 175.692 174.600 0.090 0.000 1.248 71 S CA -0.286 58.020 58.200 0.176 0.000 1.089 71 S CB 0.871 64.201 63.200 0.217 0.000 0.900 71 S HN 0.318 nan 8.310 nan 0.000 0.496 72 Q N 4.304 124.141 119.800 0.061 0.000 2.187 72 Q HA -0.130 4.182 4.340 -0.047 0.000 0.199 72 Q C 1.275 177.238 176.000 -0.061 0.000 0.957 72 Q CA 1.179 56.951 55.803 -0.052 0.000 0.857 72 Q CB -0.180 28.546 28.738 -0.020 0.000 0.929 72 Q HN 1.001 nan 8.270 nan 0.000 0.453 73 Y N 0.339 120.635 120.300 -0.008 0.000 2.145 73 Y HA -0.217 4.304 4.550 -0.047 0.000 0.286 73 Y C 1.952 177.911 175.900 0.098 0.000 1.145 73 Y CA 1.568 59.734 58.100 0.109 0.000 1.148 73 Y CB -0.246 38.350 38.460 0.225 0.000 0.981 73 Y HN -0.068 nan 8.280 nan 0.000 0.507 74 V N 1.011 120.970 119.914 0.075 0.000 2.358 74 V HA -0.271 3.820 4.120 -0.047 0.000 0.246 74 V C 2.559 178.475 176.094 -0.296 0.000 1.047 74 V CA 2.174 64.497 62.300 0.038 0.000 1.035 74 V CB -0.745 31.175 31.823 0.162 0.000 0.658 74 V HN 0.347 nan 8.190 nan 0.000 0.452 75 R N -0.052 120.084 120.500 -0.607 0.000 2.080 75 R HA -0.226 4.086 4.340 -0.047 0.000 0.236 75 R C 2.396 178.060 176.300 -1.060 0.000 1.137 75 R CA 2.150 57.402 56.100 -1.413 0.000 0.943 75 R CB -0.270 29.054 30.300 -1.627 0.000 0.846 75 R HN 0.588 nan 8.270 nan 0.000 0.431 76 Q N -0.812 118.418 119.800 -0.950 0.000 2.050 76 Q HA -0.107 4.205 4.340 -0.047 0.000 0.202 76 Q C 2.127 177.104 176.000 -1.703 0.000 0.980 76 Q CA 1.469 56.500 55.803 -1.286 0.000 0.840 76 Q CB -0.278 27.615 28.738 -1.408 0.000 0.898 76 Q HN 0.577 nan 8.270 nan 0.000 0.424 77 G N 1.501 109.453 108.800 -1.414 0.000 2.491 77 G HA2 -0.255 3.677 3.960 -0.047 0.000 0.218 77 G HA3 -0.255 3.677 3.960 -0.047 0.000 0.218 77 G C 1.385 175.830 174.900 -0.758 0.000 1.180 77 G CA 0.802 45.275 45.100 -1.047 0.000 0.774 77 G HN 0.159 nan 8.290 nan 0.000 0.562 78 I N 1.859 122.130 120.570 -0.498 0.000 2.179 78 I HA -0.134 4.008 4.170 -0.047 0.000 0.242 78 I C 3.101 178.989 176.117 -0.383 0.000 1.088 78 I CA 2.134 63.212 61.300 -0.371 0.000 1.357 78 I CB -1.532 36.162 38.000 -0.510 0.000 1.051 78 I HN 0.416 nan 8.210 nan 0.000 0.409 79 T N -2.601 111.656 114.554 -0.496 0.000 3.057 79 T HA 0.032 4.354 4.350 -0.047 0.000 0.254 79 T C 1.552 176.001 174.700 -0.419 0.000 1.094 79 T CA 0.532 62.397 62.100 -0.392 0.000 1.088 79 T CB 0.211 68.848 68.868 -0.385 0.000 0.934 79 T HN 0.411 nan 8.240 nan 0.000 0.497 80 Q N -1.676 117.774 119.800 -0.584 0.000 2.384 80 Q HA 0.248 4.559 4.340 -0.047 0.000 0.264 80 Q C 1.220 176.951 176.000 -0.449 0.000 0.825 80 Q CA -0.193 55.305 55.803 -0.508 0.000 0.984 80 Q CB 0.576 28.952 28.738 -0.604 0.000 1.183 80 Q HN 0.485 nan 8.270 nan 0.000 0.537 81 W N 0.189 121.035 121.300 -0.758 0.000 2.798 81 W HA 0.301 4.932 4.660 -0.048 0.000 0.260 81 W C 1.767 177.477 176.519 -1.349 0.000 1.165 81 W CA -0.554 56.027 57.345 -1.273 0.000 1.501 81 W CB -0.769 27.480 29.460 -2.020 0.000 1.023 81 W HN 0.020 nan 8.180 nan 0.000 0.615 82 I N 0.477 120.593 120.570 -0.756 0.000 2.185 82 I HA -0.391 3.751 4.170 -0.047 0.000 0.246 82 I C 2.776 178.693 176.117 -0.333 0.000 1.088 82 I CA 1.817 62.855 61.300 -0.437 0.000 1.347 82 I CB -0.332 37.580 38.000 -0.147 0.000 1.041 82 I HN 0.010 nan 8.210 nan 0.000 0.415 83 H N 0.696 119.568 119.070 -0.330 0.000 2.353 83 H HA -0.150 4.378 4.556 -0.047 0.000 0.300 83 H C 1.955 177.135 175.328 -0.247 0.000 1.090 83 H CA 1.878 57.786 56.048 -0.233 0.000 1.327 83 H CB 0.100 29.755 29.762 -0.179 0.000 1.383 83 H HN 0.442 nan 8.280 nan 0.000 0.508 84 N N 0.195 118.768 118.700 -0.212 0.000 2.106 84 N HA -0.159 4.553 4.740 -0.047 0.000 0.188 84 N C 1.901 177.303 175.510 -0.180 0.000 1.029 84 N CA 0.806 53.736 53.050 -0.200 0.000 0.848 84 N CB -0.610 37.735 38.487 -0.237 0.000 1.007 84 N HN 0.421 nan 8.380 nan 0.000 0.423 85 W N 1.918 122.979 121.300 -0.399 0.000 2.363 85 W HA -0.021 4.610 4.660 -0.048 0.000 0.296 85 W C 2.114 178.097 176.519 -0.893 0.000 1.212 85 W CA 0.564 57.539 57.345 -0.617 0.000 1.260 85 W CB -0.767 28.239 29.460 -0.757 0.000 1.131 85 W HN 0.186 nan 8.180 nan 0.000 0.530 86 K N 0.148 120.140 120.400 -0.679 0.000 2.057 86 K HA -0.137 4.155 4.320 -0.047 0.000 0.206 86 K C 2.035 178.436 176.600 -0.332 0.000 1.050 86 K CA 1.117 57.027 56.287 -0.629 0.000 0.935 86 K CB -0.228 32.014 32.500 -0.429 0.000 0.715 86 K HN -0.182 nan 8.250 nan 0.000 0.439 87 K N 0.843 121.086 120.400 -0.262 0.000 2.148 87 K HA -0.124 4.167 4.320 -0.047 0.000 0.204 87 K C 1.727 178.264 176.600 -0.106 0.000 1.050 87 K CA 1.178 57.373 56.287 -0.154 0.000 0.942 87 K CB 0.008 32.435 32.500 -0.121 0.000 0.724 87 K HN 0.325 nan 8.250 nan 0.000 0.446 88 R N -0.373 120.058 120.500 -0.115 0.000 2.388 88 R HA 0.149 4.461 4.340 -0.047 0.000 0.247 88 R C 0.639 176.914 176.300 -0.042 0.000 0.931 88 R CA 0.624 56.690 56.100 -0.057 0.000 1.082 88 R CB -0.091 30.198 30.300 -0.019 0.000 1.135 88 R HN 0.051 nan 8.270 nan 0.000 0.525 89 G N 1.152 109.916 108.800 -0.059 0.000 2.198 89 G HA2 -0.283 3.649 3.960 -0.047 0.000 0.260 89 G HA3 -0.283 3.649 3.960 -0.047 0.000 0.260 89 G C -0.269 174.743 174.900 0.186 0.000 1.025 89 G CA 0.127 45.267 45.100 0.066 0.000 0.769 89 G HN 0.598 nan 8.290 nan 0.000 0.507 90 W N -1.952 119.341 121.300 -0.012 0.000 4.949 90 W HA -0.166 4.467 4.660 -0.046 0.000 0.380 90 W C 0.771 177.169 176.519 -0.202 0.000 1.446 90 W CA 1.088 58.367 57.345 -0.111 0.000 0.869 90 W CB -1.570 27.831 29.460 -0.099 0.000 2.591 90 W HN 0.542 nan 8.180 nan 0.000 1.398 91 K N -0.431 119.961 120.400 -0.014 0.000 2.385 91 K HA 0.604 4.896 4.320 -0.047 0.000 0.248 91 K C 0.796 177.361 176.600 -0.059 0.000 0.955 91 K CA -0.384 55.873 56.287 -0.050 0.000 0.816 91 K CB 1.629 34.123 32.500 -0.010 0.000 1.250 91 K HN -0.063 nan 8.250 nan 0.000 0.434 92 T N -1.539 112.971 114.554 -0.073 0.000 2.754 92 T HA 0.244 4.566 4.350 -0.047 0.000 0.286 92 T C 1.329 176.022 174.700 -0.011 0.000 0.997 92 T CA -0.149 61.930 62.100 -0.036 0.000 0.982 92 T CB 1.157 69.988 68.868 -0.063 0.000 1.027 92 T HN 0.566 nan 8.240 nan 0.000 0.529 93 A N 0.987 123.804 122.820 -0.005 0.000 1.978 93 A HA -0.078 4.214 4.320 -0.047 0.000 0.220 93 A C 1.749 179.325 177.584 -0.013 0.000 1.170 93 A CA 1.706 53.739 52.037 -0.007 0.000 0.636 93 A CB -1.059 17.935 19.000 -0.010 0.000 0.810 93 A HN 0.967 nan 8.150 nan 0.000 0.448 94 D N -1.854 118.535 120.400 -0.018 0.000 2.325 94 D HA 0.052 4.664 4.640 -0.047 0.000 0.234 94 D C 0.194 176.482 176.300 -0.020 0.000 1.122 94 D CA 0.118 54.106 54.000 -0.019 0.000 0.850 94 D CB -0.062 40.725 40.800 -0.020 0.000 0.921 94 D HN 0.160 nan 8.370 nan 0.000 0.513 95 K N -0.635 119.754 120.400 -0.019 0.000 3.281 95 K HA -0.189 4.103 4.320 -0.047 0.000 0.295 95 K C -0.336 176.250 176.600 -0.024 0.000 1.233 95 K CA 0.624 56.900 56.287 -0.018 0.000 0.866 95 K CB -2.060 30.433 32.500 -0.012 0.000 1.265 95 K HN 0.453 nan 8.250 nan 0.000 0.482 96 K N 0.232 120.610 120.400 -0.036 0.000 2.185 96 K HA 0.433 4.725 4.320 -0.047 0.000 0.240 96 K C -2.534 174.029 176.600 -0.061 0.000 0.983 96 K CA -2.264 53.996 56.287 -0.044 0.000 0.873 96 K CB 0.999 33.471 32.500 -0.048 0.000 1.118 96 K HN -0.250 nan 8.250 nan 0.000 0.441 97 P HA -0.011 nan 4.420 nan 0.000 0.268 97 P C -0.595 176.623 177.300 -0.137 0.000 1.205 97 P CA -0.300 62.754 63.100 -0.077 0.000 0.771 97 P CB 0.517 32.179 31.700 -0.064 0.000 0.858 98 V N 3.725 123.508 119.914 -0.218 0.000 2.872 98 V HA -0.040 4.052 4.120 -0.047 0.000 0.307 98 V C 1.076 177.036 176.094 -0.223 0.000 1.072 98 V CA 0.203 62.263 62.300 -0.400 0.000 1.148 98 V CB 0.143 31.478 31.823 -0.814 0.000 0.954 98 V HN 0.511 nan 8.190 nan 0.000 0.490 99 K N 4.339 124.647 120.400 -0.154 0.000 2.326 99 K HA 0.043 4.335 4.320 -0.047 0.000 0.275 99 K C 0.570 177.240 176.600 0.117 0.000 1.018 99 K CA -0.037 56.241 56.287 -0.016 0.000 0.962 99 K CB 0.099 32.619 32.500 0.033 0.000 0.953 99 K HN 0.844 nan 8.250 nan 0.000 0.475 100 N N 1.423 120.185 118.700 0.104 0.000 2.776 100 N HA -0.203 4.509 4.740 -0.047 0.000 0.250 100 N C 0.757 176.362 175.510 0.158 0.000 1.112 100 N CA 0.876 54.009 53.050 0.138 0.000 0.733 100 N CB -1.788 36.836 38.487 0.229 0.000 1.097 100 N HN 0.448 nan 8.380 nan 0.000 0.558 101 V N 1.379 121.322 119.914 0.049 0.000 2.380 101 V HA -0.323 3.769 4.120 -0.047 0.000 0.251 101 V C 2.272 178.282 176.094 -0.140 0.000 1.063 101 V CA 2.902 65.166 62.300 -0.061 0.000 1.055 101 V CB -0.175 31.560 31.823 -0.148 0.000 0.657 101 V HN 0.534 nan 8.190 nan 0.000 0.455 102 D N -0.311 120.026 120.400 -0.105 0.000 2.116 102 D HA -0.261 4.351 4.640 -0.047 0.000 0.193 102 D C 2.002 178.238 176.300 -0.106 0.000 0.998 102 D CA 2.322 56.254 54.000 -0.113 0.000 0.836 102 D CB -0.650 40.104 40.800 -0.078 0.000 0.951 102 D HN 0.523 nan 8.370 nan 0.000 0.449 103 L N -1.589 119.579 121.223 -0.093 0.000 2.102 103 L HA 0.038 4.350 4.340 -0.047 0.000 0.202 103 L C 2.842 179.645 176.870 -0.111 0.000 1.076 103 L CA 0.662 55.419 54.840 -0.139 0.000 0.761 103 L CB -0.670 41.266 42.059 -0.205 0.000 0.921 103 L HN 0.049 nan 8.230 nan 0.000 0.444 104 W N 0.908 122.219 121.300 0.019 0.000 2.338 104 W HA -0.218 4.418 4.660 -0.040 0.000 0.304 104 W C 2.812 179.298 176.519 -0.055 0.000 1.212 104 W CA 0.899 58.312 57.345 0.113 0.000 1.264 104 W CB -0.247 29.399 29.460 0.311 0.000 1.142 104 W HN 0.175 nan 8.180 nan 0.000 0.512 105 Q N -0.166 119.524 119.800 -0.184 0.000 2.079 105 Q HA -0.207 4.105 4.340 -0.047 0.000 0.200 105 Q C 2.220 178.180 176.000 -0.068 0.000 0.974 105 Q CA 1.425 57.028 55.803 -0.334 0.000 0.840 105 Q CB -0.414 27.984 28.738 -0.567 0.000 0.898 105 Q HN 0.325 nan 8.270 nan 0.000 0.430 106 R N 0.529 120.993 120.500 -0.059 0.000 2.073 106 R HA -0.181 4.131 4.340 -0.047 0.000 0.234 106 R C 2.260 178.574 176.300 0.024 0.000 1.134 106 R CA 1.150 57.233 56.100 -0.029 0.000 0.952 106 R CB -0.276 29.990 30.300 -0.057 0.000 0.850 106 R HN 0.200 nan 8.270 nan 0.000 0.433 107 L N 1.228 122.484 121.223 0.055 0.000 2.017 107 L HA -0.171 4.141 4.340 -0.047 0.000 0.208 107 L C 1.734 178.733 176.870 0.215 0.000 1.073 107 L CA 2.400 57.312 54.840 0.120 0.000 0.745 107 L CB -0.814 41.314 42.059 0.116 0.000 0.894 107 L HN 0.247 nan 8.230 nan 0.000 0.432 108 D N -0.661 119.916 120.400 0.295 0.000 2.133 108 D HA -0.235 4.377 4.640 -0.047 0.000 0.195 108 D C 2.076 178.507 176.300 0.219 0.000 0.997 108 D CA 1.577 55.774 54.000 0.328 0.000 0.840 108 D CB -0.061 41.014 40.800 0.459 0.000 0.947 108 D HN 0.480 nan 8.370 nan 0.000 0.452 109 A N 0.166 123.077 122.820 0.152 0.000 1.930 109 A HA 0.098 4.390 4.320 -0.047 0.000 0.217 109 A C 2.343 179.979 177.584 0.087 0.000 1.175 109 A CA 1.957 54.055 52.037 0.101 0.000 0.627 109 A CB -0.922 18.113 19.000 0.058 0.000 0.815 109 A HN 0.337 nan 8.150 nan 0.000 0.443 110 A N -0.380 122.497 122.820 0.095 0.000 1.968 110 A HA 0.081 4.373 4.320 -0.047 0.000 0.217 110 A C 2.095 179.776 177.584 0.161 0.000 1.169 110 A CA 1.206 53.303 52.037 0.100 0.000 0.638 110 A CB -0.479 18.563 19.000 0.069 0.000 0.812 110 A HN 0.457 nan 8.150 nan 0.000 0.446 111 L N -0.729 120.603 121.223 0.181 0.000 2.141 111 L HA -0.090 4.222 4.340 -0.047 0.000 0.209 111 L C 2.689 179.650 176.870 0.151 0.000 1.094 111 L CA 0.938 55.904 54.840 0.210 0.000 0.763 111 L CB -0.711 41.521 42.059 0.287 0.000 0.908 111 L HN 0.490 nan 8.230 nan 0.000 0.437 112 G N -0.932 107.937 108.800 0.115 0.000 2.498 112 G HA2 -0.194 3.738 3.960 -0.047 0.000 0.219 112 G HA3 -0.194 3.738 3.960 -0.047 0.000 0.219 112 G C 1.449 176.349 174.900 0.000 0.000 1.119 112 G CA 0.228 45.371 45.100 0.071 0.000 0.766 112 G HN 0.297 nan 8.290 nan 0.000 0.552 113 Q N -0.143 119.603 119.800 -0.090 0.000 2.356 113 Q HA 0.149 4.461 4.340 -0.047 0.000 0.205 113 Q C 0.160 175.869 176.000 -0.485 0.000 0.901 113 Q CA 0.415 56.073 55.803 -0.241 0.000 0.938 113 Q CB 0.435 28.880 28.738 -0.488 0.000 1.081 113 Q HN 0.563 nan 8.270 nan 0.000 0.517 114 H N -0.489 118.636 119.070 0.091 0.000 2.908 114 H HA 0.400 4.929 4.556 -0.046 0.000 0.350 114 H C -0.487 174.843 175.328 0.003 0.000 1.217 114 H CA -0.658 55.414 56.048 0.041 0.000 1.168 114 H CB 0.976 30.715 29.762 -0.038 0.000 1.891 114 H HN -0.077 nan 8.280 nan 0.000 0.566 115 Q N 1.513 121.385 119.800 0.120 0.000 2.368 115 Q HA 0.438 4.750 4.340 -0.047 0.000 0.256 115 Q C -0.306 175.674 176.000 -0.033 0.000 0.980 115 Q CA -0.394 55.428 55.803 0.032 0.000 0.887 115 Q CB 1.625 30.370 28.738 0.013 0.000 1.221 115 Q HN 0.286 nan 8.270 nan 0.000 0.458 116 I N 2.153 122.682 120.570 -0.069 0.000 2.404 116 I HA 0.423 4.565 4.170 -0.047 0.000 0.293 116 I C -0.223 175.752 176.117 -0.237 0.000 0.992 116 I CA -0.716 60.439 61.300 -0.241 0.000 1.149 116 I CB 1.567 39.358 38.000 -0.349 0.000 1.315 116 I HN 0.500 nan 8.210 nan 0.000 0.446 117 K N 6.308 126.495 120.400 -0.355 0.000 2.450 117 K HA 0.382 4.674 4.320 -0.047 0.000 0.257 117 K C -1.883 174.447 176.600 -0.451 0.000 0.953 117 K CA -0.434 55.698 56.287 -0.258 0.000 0.844 117 K CB 1.364 33.754 32.500 -0.184 0.000 1.103 117 K HN 0.484 nan 8.250 nan 0.000 0.429 118 W N 2.625 123.713 121.300 -0.353 0.000 2.417 118 W HA 0.281 4.912 4.660 -0.049 0.000 0.317 118 W C 0.074 176.129 176.519 -0.772 0.000 1.121 118 W CA -0.476 56.452 57.345 -0.695 0.000 1.208 118 W CB 1.292 30.150 29.460 -1.002 0.000 1.253 118 W HN 0.454 nan 8.180 nan 0.000 0.533 119 E N 3.151 123.038 120.200 -0.522 0.000 2.207 119 E HA 0.173 4.495 4.350 -0.047 0.000 0.250 119 E C -1.556 174.885 176.600 -0.265 0.000 0.890 119 E CA -0.751 55.448 56.400 -0.335 0.000 0.749 119 E CB 0.510 30.131 29.700 -0.132 0.000 1.193 119 E HN 0.502 nan 8.360 nan 0.000 0.423 120 W N 5.686 127.046 121.300 0.101 0.000 2.433 120 W HA 0.235 4.865 4.660 -0.049 0.000 0.331 120 W C 0.566 177.101 176.519 0.028 0.000 1.110 120 W CA -0.931 56.451 57.345 0.062 0.000 1.450 120 W CB 0.394 29.867 29.460 0.022 0.000 1.348 120 W HN 0.173 nan 8.180 nan 0.000 0.415 121 V N 0.782 120.819 119.914 0.206 0.000 2.997 121 V HA 0.522 4.614 4.120 -0.047 0.000 0.311 121 V C 0.214 176.347 176.094 0.065 0.000 1.066 121 V CA -1.454 60.885 62.300 0.066 0.000 1.039 121 V CB 1.189 32.991 31.823 -0.035 0.000 1.081 121 V HN 0.250 nan 8.190 nan 0.000 0.467 122 K N 2.310 122.693 120.400 -0.029 0.000 2.143 122 K HA 0.393 4.685 4.320 -0.047 0.000 0.272 122 K C 1.355 177.909 176.600 -0.077 0.000 1.001 122 K CA 0.270 56.533 56.287 -0.039 0.000 0.915 122 K CB 1.410 33.850 32.500 -0.100 0.000 1.047 122 K HN 0.985 nan 8.250 nan 0.000 0.458 123 G N 2.402 111.233 108.800 0.053 0.000 2.505 123 G HA2 -0.296 3.636 3.960 -0.047 0.000 0.220 123 G HA3 -0.296 3.636 3.960 -0.047 0.000 0.220 123 G C 1.041 175.975 174.900 0.055 0.000 1.145 123 G CA 1.101 46.248 45.100 0.078 0.000 0.761 123 G HN 0.817 nan 8.290 nan 0.000 0.571 124 H N -0.672 118.412 119.070 0.024 0.000 2.539 124 H HA 0.531 5.059 4.556 -0.047 0.000 0.267 124 H C 1.186 176.519 175.328 0.008 0.000 0.982 124 H CA 0.668 56.726 56.048 0.017 0.000 1.146 124 H CB 0.025 29.797 29.762 0.016 0.000 1.382 124 H HN 0.315 nan 8.280 nan 0.000 0.577 125 A N 0.925 123.465 122.820 -0.466 0.000 2.663 125 A HA 0.478 4.770 4.320 -0.047 0.000 0.273 125 A C 0.983 178.422 177.584 -0.243 0.000 0.932 125 A CA -0.033 51.798 52.037 -0.343 0.000 1.055 125 A CB -0.233 18.486 19.000 -0.468 0.000 1.206 125 A HN 0.486 nan 8.150 nan 0.000 0.485 126 G N -0.600 108.095 108.800 -0.175 0.000 2.588 126 G HA2 0.474 4.406 3.960 -0.047 0.000 0.281 126 G HA3 0.474 4.406 3.960 -0.047 0.000 0.281 126 G C -0.102 174.702 174.900 -0.160 0.000 1.236 126 G CA -0.363 44.620 45.100 -0.194 0.000 0.969 126 G HN 0.476 nan 8.290 nan 0.000 0.504 127 H N -0.216 118.871 119.070 0.029 0.000 2.505 127 H HA 0.183 4.710 4.556 -0.048 0.000 0.358 127 H C -1.366 173.921 175.328 -0.068 0.000 1.304 127 H CA -1.749 54.292 56.048 -0.012 0.000 1.393 127 H CB 0.794 30.560 29.762 0.008 0.000 1.591 127 H HN 0.136 nan 8.280 nan 0.000 0.595 128 P HA -0.133 nan 4.420 nan 0.000 0.216 128 P C 0.917 178.143 177.300 -0.123 0.000 1.150 128 P CA 1.422 64.496 63.100 -0.043 0.000 0.837 128 P CB 0.350 32.013 31.700 -0.062 0.000 0.786 129 E N -0.684 119.341 120.200 -0.292 0.000 2.150 129 E HA -0.143 4.179 4.350 -0.047 0.000 0.193 129 E C 1.691 178.165 176.600 -0.210 0.000 0.985 129 E CA 1.094 57.209 56.400 -0.475 0.000 0.814 129 E CB -1.059 27.822 29.700 -1.365 0.000 0.752 129 E HN 0.375 nan 8.360 nan 0.000 0.466 130 N N 0.686 119.359 118.700 -0.045 0.000 2.120 130 N HA -0.138 4.574 4.740 -0.047 0.000 0.188 130 N C 1.468 177.013 175.510 0.059 0.000 1.024 130 N CA 1.254 54.367 53.050 0.106 0.000 0.852 130 N CB -0.025 38.547 38.487 0.141 0.000 1.003 130 N HN 0.225 nan 8.380 nan 0.000 0.424 131 E N 0.363 120.576 120.200 0.021 0.000 2.106 131 E HA -0.166 4.156 4.350 -0.047 0.000 0.192 131 E C 1.977 178.588 176.600 0.018 0.000 0.984 131 E CA 0.637 57.050 56.400 0.022 0.000 0.806 131 E CB -0.025 29.680 29.700 0.009 0.000 0.750 131 E HN 0.287 nan 8.360 nan 0.000 0.458 132 R N 0.451 120.948 120.500 -0.005 0.000 2.115 132 R HA -0.112 4.199 4.340 -0.047 0.000 0.230 132 R C 2.160 178.478 176.300 0.030 0.000 1.111 132 R CA 1.299 57.398 56.100 -0.002 0.000 0.976 132 R CB -0.275 30.005 30.300 -0.034 0.000 0.870 132 R HN 0.188 nan 8.270 nan 0.000 0.445 133 C N 0.366 119.702 119.300 0.060 0.000 2.429 133 C HA -0.089 4.343 4.460 -0.047 0.000 0.277 133 C C 2.255 177.305 174.990 0.099 0.000 1.262 133 C CA 1.138 60.222 59.018 0.110 0.000 1.733 133 C CB -0.826 27.014 27.740 0.166 0.000 2.010 133 C HN 0.656 nan 8.230 nan 0.000 0.483 134 D N 0.661 121.111 120.400 0.083 0.000 2.097 134 D HA -0.206 4.406 4.640 -0.047 0.000 0.195 134 D C 2.098 178.429 176.300 0.052 0.000 0.989 134 D CA 1.860 55.903 54.000 0.072 0.000 0.827 134 D CB -0.316 40.524 40.800 0.068 0.000 0.966 134 D HN 0.652 nan 8.370 nan 0.000 0.456 135 E N -0.310 119.913 120.200 0.039 0.000 2.085 135 E HA -0.189 4.133 4.350 -0.047 0.000 0.194 135 E C 2.235 178.847 176.600 0.019 0.000 0.994 135 E CA 1.055 57.469 56.400 0.024 0.000 0.801 135 E CB -0.280 29.429 29.700 0.015 0.000 0.743 135 E HN 0.403 nan 8.360 nan 0.000 0.453 136 L N 0.521 121.760 121.223 0.025 0.000 2.017 136 L HA -0.146 4.166 4.340 -0.047 0.000 0.208 136 L C 2.754 179.628 176.870 0.006 0.000 1.073 136 L CA 1.160 56.007 54.840 0.013 0.000 0.745 136 L CB -0.579 41.497 42.059 0.028 0.000 0.894 136 L HN 0.275 nan 8.230 nan 0.000 0.432 137 A N 0.211 123.054 122.820 0.039 0.000 1.883 137 A HA -0.233 4.059 4.320 -0.047 0.000 0.217 137 A C 2.398 179.999 177.584 0.028 0.000 1.186 137 A CA 1.760 53.825 52.037 0.048 0.000 0.624 137 A CB -0.537 18.521 19.000 0.096 0.000 0.822 137 A HN 0.326 nan 8.150 nan 0.000 0.444 138 R N -0.637 119.879 120.500 0.028 0.000 2.081 138 R HA -0.089 4.223 4.340 -0.047 0.000 0.235 138 R C 2.507 178.810 176.300 0.005 0.000 1.131 138 R CA 1.259 57.370 56.100 0.019 0.000 0.960 138 R CB -0.495 29.817 30.300 0.020 0.000 0.856 138 R HN 0.525 nan 8.270 nan 0.000 0.436 139 A N 1.242 124.060 122.820 -0.003 0.000 1.902 139 A HA -0.098 4.194 4.320 -0.047 0.000 0.217 139 A C 2.368 179.936 177.584 -0.026 0.000 1.181 139 A CA 1.665 53.694 52.037 -0.014 0.000 0.623 139 A CB -0.644 18.347 19.000 -0.016 0.000 0.818 139 A HN 0.400 nan 8.150 nan 0.000 0.443 140 A N -0.268 122.529 122.820 -0.039 0.000 1.969 140 A HA 0.215 4.507 4.320 -0.047 0.000 0.218 140 A C 2.413 179.976 177.584 -0.035 0.000 1.169 140 A CA 1.807 53.807 52.037 -0.061 0.000 0.635 140 A CB -0.846 18.085 19.000 -0.115 0.000 0.810 140 A HN 1.050 nan 8.150 nan 0.000 0.445 141 A N -0.999 121.817 122.820 -0.008 0.000 2.019 141 A HA -0.044 4.248 4.320 -0.047 0.000 0.219 141 A C 2.016 179.599 177.584 -0.002 0.000 1.164 141 A CA 1.611 53.653 52.037 0.008 0.000 0.644 141 A CB -0.381 18.629 19.000 0.017 0.000 0.805 141 A HN 0.442 nan 8.150 nan 0.000 0.449 142 M N -0.858 118.736 119.600 -0.009 0.000 2.556 142 M HA 0.093 4.545 4.480 -0.047 0.000 0.245 142 M C 0.595 176.884 176.300 -0.018 0.000 1.128 142 M CA 0.606 55.899 55.300 -0.011 0.000 1.069 142 M CB -0.448 32.146 32.600 -0.011 0.000 1.469 142 M HN 0.501 nan 8.290 nan 0.000 0.494 143 N N 1.547 120.231 118.700 -0.027 0.000 2.711 143 N HA 0.187 4.899 4.740 -0.047 0.000 0.263 143 N C -2.881 172.598 175.510 -0.052 0.000 1.667 143 N CA -0.889 52.140 53.050 -0.036 0.000 0.785 143 N CB 1.719 40.184 38.487 -0.037 0.000 1.231 143 N HN -0.039 nan 8.380 nan 0.000 0.503 144 P HA 0.165 nan 4.420 nan 0.000 0.276 144 P C 0.520 177.771 177.300 -0.081 0.000 1.230 144 P CA 0.151 63.213 63.100 -0.063 0.000 0.776 144 P CB 1.433 33.118 31.700 -0.025 0.000 0.888 145 T N -0.329 114.144 114.554 -0.135 0.000 2.986 145 T HA 0.263 4.585 4.350 -0.047 0.000 0.264 145 T C 0.587 175.192 174.700 -0.158 0.000 0.964 145 T CA -0.052 61.974 62.100 -0.124 0.000 0.895 145 T CB -0.110 68.691 68.868 -0.113 0.000 1.163 145 T HN 0.170 nan 8.240 nan 0.000 0.517 146 L N 0.907 121.960 121.223 -0.282 0.000 2.331 146 L HA 0.688 4.999 4.340 -0.047 0.000 0.268 146 L C -0.216 176.587 176.870 -0.112 0.000 1.015 146 L CA -1.198 53.458 54.840 -0.307 0.000 0.807 146 L CB 1.853 43.507 42.059 -0.674 0.000 1.293 146 L HN 0.133 nan 8.230 nan 0.000 0.451 147 E N 0.654 120.881 120.200 0.044 0.000 2.151 147 E HA 0.104 4.426 4.350 -0.047 0.000 0.275 147 E C -1.407 175.396 176.600 0.339 0.000 0.936 147 E CA -0.645 55.853 56.400 0.165 0.000 0.777 147 E CB 1.398 31.159 29.700 0.102 0.000 1.108 147 E HN 0.407 nan 8.360 nan 0.000 0.401 148 D N 3.507 124.108 120.400 0.336 0.000 2.441 148 D HA 0.100 4.712 4.640 -0.047 0.000 0.221 148 D C 0.297 176.689 176.300 0.153 0.000 1.156 148 D CA -0.064 54.057 54.000 0.203 0.000 0.896 148 D CB 1.081 41.882 40.800 0.001 0.000 1.028 148 D HN 0.360 nan 8.370 nan 0.000 0.509 149 T N 1.900 116.531 114.554 0.129 0.000 2.904 149 T HA 0.004 4.326 4.350 -0.047 0.000 0.267 149 T C 1.661 176.401 174.700 0.066 0.000 1.059 149 T CA 1.115 63.270 62.100 0.091 0.000 1.137 149 T CB 0.088 68.999 68.868 0.071 0.000 0.879 149 T HN 0.532 nan 8.240 nan 0.000 0.467 150 G N -0.402 108.429 108.800 0.051 0.000 2.920 150 G HA2 0.065 3.997 3.960 -0.047 0.000 0.208 150 G HA3 0.065 3.997 3.960 -0.047 0.000 0.208 150 G C 0.181 175.103 174.900 0.037 0.000 1.159 150 G CA -0.396 44.716 45.100 0.020 0.000 0.784 150 G HN 0.530 nan 8.290 nan 0.000 0.535 151 Y N 2.019 122.301 120.300 -0.030 0.000 2.359 151 Y HA 0.407 4.931 4.550 -0.044 0.000 0.330 151 Y C 0.244 176.134 175.900 -0.018 0.000 1.143 151 Y CA -0.472 57.610 58.100 -0.029 0.000 1.318 151 Y CB 0.617 39.061 38.460 -0.027 0.000 1.234 151 Y HN 0.319 nan 8.280 nan 0.000 0.522 152 Q N 3.858 123.014 119.800 -1.073 0.000 2.295 152 Q HA 0.368 4.680 4.340 -0.047 0.000 0.268 152 Q C -0.252 175.227 176.000 -0.868 0.000 1.010 152 Q CA -0.717 54.610 55.803 -0.794 0.000 0.856 152 Q CB 1.547 30.078 28.738 -0.344 0.000 1.349 152 Q HN 0.590 nan 8.270 nan 0.000 0.412 153 V N -1.606 117.966 119.914 -0.570 0.000 2.970 153 V HA -0.107 3.985 4.120 -0.047 0.000 0.260 153 V C 0.647 176.649 176.094 -0.153 0.000 1.100 153 V CA 1.144 63.295 62.300 -0.249 0.000 1.122 153 V CB -0.799 30.988 31.823 -0.060 0.000 0.721 153 V HN 0.584 nan 8.190 nan 0.000 0.483 154 E N 1.573 121.668 120.200 -0.176 0.000 3.607 154 E HA 0.238 4.560 4.350 -0.047 0.000 0.550 154 E C 1.032 177.568 176.600 -0.106 0.000 0.246 154 E CA 0.490 56.818 56.400 -0.120 0.000 3.269 154 E CB -0.827 28.803 29.700 -0.116 0.000 2.315 154 E HN 0.360 nan 8.360 nan 0.000 0.350 155 V N 0.000 119.854 119.914 -0.100 0.000 2.409 155 V HA 0.000 4.092 4.120 -0.047 0.000 0.244 155 V CA 0.000 62.249 62.300 -0.084 0.000 1.235 155 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556