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 3ccm_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.652 176.600 0.087 0.000 0.988 4 K CA 0.000 56.339 56.287 0.087 0.000 0.838 4 K CB 0.000 32.599 32.500 0.166 0.000 1.064 5 P HA 0.283 nan 4.420 nan 0.000 0.271 5 P C 0.387 177.733 177.300 0.076 0.000 1.216 5 P CA -0.374 62.752 63.100 0.044 0.000 0.776 5 P CB 0.736 32.442 31.700 0.009 0.000 0.881 6 A N 1.824 124.689 122.820 0.076 0.000 2.121 6 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 6 A C 2.035 179.655 177.584 0.060 0.000 1.154 6 A CA 1.461 53.562 52.037 0.107 0.000 0.679 6 A CB -1.268 17.777 19.000 0.075 0.000 0.795 6 A HN 0.627 nan 8.150 nan 0.000 0.458 7 S N -0.335 115.371 115.700 0.009 0.000 2.440 7 S HA -0.189 4.281 4.470 -0.000 0.000 0.238 7 S C 1.790 176.338 174.600 -0.087 0.000 1.010 7 S CA 1.666 59.850 58.200 -0.027 0.000 0.972 7 S CB -0.618 62.563 63.200 -0.032 0.000 0.774 7 S HN 0.570 nan 8.310 nan 0.000 0.501 8 M N -0.607 118.897 119.600 -0.160 0.000 2.349 8 M HA 0.125 4.605 4.480 -0.000 0.000 0.266 8 M C 0.800 176.740 176.300 -0.599 0.000 1.076 8 M CA 1.227 56.262 55.300 -0.441 0.000 1.126 8 M CB -0.086 32.106 32.600 -0.680 0.000 1.392 8 M HN 0.420 nan 8.290 nan 0.000 0.440 9 Y N -1.456 118.845 120.300 0.001 0.000 2.610 9 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 9 Y C 1.964 177.870 175.900 0.010 0.000 1.110 9 Y CA -0.598 57.507 58.100 0.007 0.000 1.238 9 Y CB 0.000 38.471 38.460 0.018 0.000 1.322 9 Y HN 0.105 nan 8.280 nan 0.000 0.547 10 R N 0.190 120.761 120.500 0.118 0.000 2.115 10 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 10 R C -0.599 175.734 176.300 0.055 0.000 1.111 10 R CA 1.169 57.316 56.100 0.078 0.000 0.976 10 R CB -0.407 29.922 30.300 0.048 0.000 0.870 10 R HN 0.054 nan 8.270 nan 0.000 0.445 11 D N 1.345 121.768 120.400 0.039 0.000 2.283 11 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 11 D C -0.018 176.306 176.300 0.039 0.000 1.072 11 D CA -0.372 53.644 54.000 0.027 0.000 0.929 11 D CB 1.447 42.252 40.800 0.008 0.000 1.182 11 D HN 0.109 nan 8.370 nan 0.000 0.433 12 I N 1.953 122.543 120.570 0.033 0.000 2.241 12 I HA 0.029 4.199 4.170 -0.000 0.000 0.294 12 I C 0.083 176.217 176.117 0.027 0.000 1.145 12 I CA -0.120 61.203 61.300 0.039 0.000 1.261 12 I CB -0.088 37.934 38.000 0.036 0.000 1.475 12 I HN 0.239 nan 8.210 nan 0.000 0.533 13 D N 3.412 123.827 120.400 0.025 0.000 2.599 13 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 13 D C -0.005 176.301 176.300 0.011 0.000 1.313 13 D CA -0.312 53.695 54.000 0.012 0.000 0.815 13 D CB 0.435 41.234 40.800 -0.001 0.000 1.077 13 D HN 0.230 nan 8.370 nan 0.000 0.492 14 K N 0.127 120.541 120.400 0.023 0.000 2.509 14 K HA 0.557 4.877 4.320 -0.000 0.000 0.266 14 K C -2.771 173.851 176.600 0.036 0.000 0.987 14 K CA -1.849 54.449 56.287 0.018 0.000 0.868 14 K CB 1.754 34.259 32.500 0.008 0.000 1.421 14 K HN -0.164 nan 8.250 nan 0.000 0.444 15 P HA 0.075 nan 4.420 nan 0.000 0.272 15 P C -1.236 176.123 177.300 0.099 0.000 1.240 15 P CA -0.427 62.709 63.100 0.059 0.000 0.791 15 P CB 0.419 32.153 31.700 0.057 0.000 0.978 16 A N 1.507 124.392 122.820 0.109 0.000 2.454 16 A HA 0.164 4.484 4.320 -0.000 0.000 0.260 16 A C -0.936 176.784 177.584 0.227 0.000 1.106 16 A CA 0.222 52.342 52.037 0.139 0.000 0.780 16 A CB -0.834 18.225 19.000 0.098 0.000 1.044 16 A HN 0.525 nan 8.150 nan 0.000 0.498 17 Y N 3.497 123.840 120.300 0.071 0.000 2.863 17 Y HA 0.379 4.929 4.550 -0.000 0.000 0.348 17 Y C 1.156 177.105 175.900 0.081 0.000 1.028 17 Y CA -0.234 57.918 58.100 0.086 0.000 1.213 17 Y CB 0.965 39.480 38.460 0.091 0.000 1.120 17 Y HN 0.735 nan 8.280 nan 0.000 0.598 18 T N -0.975 113.587 114.554 0.014 0.000 2.986 18 T HA 0.239 4.589 4.350 -0.000 0.000 0.264 18 T C 0.466 175.116 174.700 -0.083 0.000 0.964 18 T CA -0.303 61.771 62.100 -0.043 0.000 0.895 18 T CB 0.069 68.939 68.868 0.004 0.000 1.163 18 T HN 0.198 nan 8.240 nan 0.000 0.517 19 R N 2.849 123.322 120.500 -0.045 0.000 2.540 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.317 19 R C 1.034 177.288 176.300 -0.077 0.000 1.233 19 R CA -0.078 56.022 56.100 0.001 0.000 1.003 19 R CB -0.475 29.959 30.300 0.224 0.000 1.034 19 R HN 0.522 nan 8.270 nan 0.000 0.483 20 R N 1.555 121.982 120.500 -0.121 0.000 2.241 20 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 20 R C 1.352 177.548 176.300 -0.173 0.000 1.101 20 R CA 1.116 57.137 56.100 -0.133 0.000 0.995 20 R CB 0.215 30.453 30.300 -0.104 0.000 0.870 20 R HN 0.580 nan 8.270 nan 0.000 0.463 21 E N -0.157 119.861 120.200 -0.303 0.000 2.482 21 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 21 E C 0.433 176.703 176.600 -0.550 0.000 1.047 21 E CA 0.996 57.117 56.400 -0.464 0.000 0.869 21 E CB 0.043 29.366 29.700 -0.629 0.000 0.836 21 E HN 0.547 nan 8.360 nan 0.000 0.520 22 Y N 0.189 120.465 120.300 -0.041 0.000 2.563 22 Y HA 0.415 4.965 4.550 -0.000 0.000 0.250 22 Y C 0.691 176.580 175.900 -0.019 0.000 1.126 22 Y CA -0.539 57.549 58.100 -0.020 0.000 1.231 22 Y CB 1.025 39.483 38.460 -0.003 0.000 1.288 22 Y HN -0.137 nan 8.280 nan 0.000 0.537 23 I N 0.925 121.515 120.570 0.033 0.000 2.533 23 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 23 I C -0.277 175.830 176.117 -0.016 0.000 1.056 23 I CA -0.741 60.554 61.300 -0.008 0.000 1.057 23 I CB 2.174 40.053 38.000 -0.200 0.000 1.240 23 I HN -0.057 nan 8.210 nan 0.000 0.423 24 T N 0.415 114.983 114.554 0.024 0.000 2.910 24 T HA 0.686 5.035 4.350 -0.000 0.000 0.287 24 T C 0.764 175.477 174.700 0.023 0.000 1.050 24 T CA -0.195 61.912 62.100 0.013 0.000 1.011 24 T CB 1.724 70.605 68.868 0.021 0.000 1.195 24 T HN 1.114 nan 8.240 nan 0.000 0.540 25 G N 0.626 109.433 108.800 0.012 0.000 2.160 25 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 25 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 25 G C 0.051 174.954 174.900 0.005 0.000 1.008 25 G CA 0.087 45.197 45.100 0.016 0.000 0.724 25 G HN 0.986 nan 8.290 nan 0.000 0.514 26 I N 1.521 122.083 120.570 -0.014 0.000 2.436 26 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 26 I C -1.228 174.863 176.117 -0.045 0.000 1.083 26 I CA -1.715 59.564 61.300 -0.035 0.000 1.372 26 I CB 0.472 38.439 38.000 -0.055 0.000 1.408 26 I HN -0.057 nan 8.210 nan 0.000 0.516 27 P HA 0.091 nan 4.420 nan 0.000 0.268 27 P C 0.259 177.501 177.300 -0.098 0.000 1.208 27 P CA -0.249 62.818 63.100 -0.054 0.000 0.777 27 P CB 0.496 32.170 31.700 -0.044 0.000 0.875 28 G N 0.789 109.558 108.800 -0.051 0.000 2.527 28 G HA2 0.277 4.237 3.960 -0.000 0.000 0.248 28 G HA3 0.277 4.237 3.960 -0.000 0.000 0.248 28 G C -0.098 174.758 174.900 -0.074 0.000 1.231 28 G CA -0.289 44.783 45.100 -0.046 0.000 0.838 28 G HN 0.506 nan 8.290 nan 0.000 0.570 29 S N -0.071 115.596 115.700 -0.055 0.000 2.531 29 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 29 S C 1.349 176.060 174.600 0.184 0.000 1.305 29 S CA -0.352 57.860 58.200 0.019 0.000 1.058 29 S CB 0.575 63.801 63.200 0.043 0.000 0.899 29 S HN 0.554 nan 8.310 nan 0.000 0.493 30 K N 3.625 124.265 120.400 0.400 0.000 2.459 30 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 30 K C 0.026 176.668 176.600 0.070 0.000 1.030 30 K CA 0.284 56.672 56.287 0.168 0.000 1.026 30 K CB -0.053 32.477 32.500 0.051 0.000 0.809 30 K HN 0.646 nan 8.250 nan 0.000 0.504 31 I N 1.561 122.171 120.570 0.067 0.000 2.581 31 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 31 I C 1.405 177.515 176.117 -0.011 0.000 1.129 31 I CA -0.347 60.933 61.300 -0.032 0.000 1.397 31 I CB 1.153 39.075 38.000 -0.129 0.000 1.399 31 I HN 0.124 nan 8.210 nan 0.000 0.537 32 A N 6.169 128.975 122.820 -0.022 0.000 1.872 32 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 32 A C 0.775 178.375 177.584 0.026 0.000 1.187 32 A CA 1.236 53.279 52.037 0.011 0.000 0.614 32 A CB -0.008 18.997 19.000 0.009 0.000 0.826 32 A HN 0.787 nan 8.150 nan 0.000 0.442 33 Q N -3.323 116.467 119.800 -0.017 0.000 2.377 33 Q HA 0.516 4.856 4.340 -0.000 0.000 0.279 33 Q C -0.763 175.197 176.000 -0.066 0.000 1.049 33 Q CA -0.442 55.381 55.803 0.034 0.000 0.825 33 Q CB 1.653 30.424 28.738 0.054 0.000 1.401 33 Q HN 0.489 nan 8.270 nan 0.000 0.404 34 H N -0.578 118.487 119.070 -0.008 0.000 2.639 34 H HA 0.215 4.771 4.556 -0.000 0.000 0.267 34 H C -0.512 174.850 175.328 0.055 0.000 0.958 34 H CA 0.288 56.308 56.048 -0.047 0.000 1.221 34 H CB 0.884 30.543 29.762 -0.172 0.000 1.446 34 H HN 0.041 nan 8.280 nan 0.000 0.512 35 K N 1.285 121.794 120.400 0.181 0.000 2.339 35 K HA 0.420 4.740 4.320 -0.000 0.000 0.264 35 K C -0.763 175.899 176.600 0.103 0.000 0.986 35 K CA -0.054 56.320 56.287 0.145 0.000 0.866 35 K CB 2.009 34.586 32.500 0.128 0.000 1.103 35 K HN 0.133 nan 8.250 nan 0.000 0.441 36 M N 0.148 119.810 119.600 0.102 0.000 2.690 36 M HA 0.539 5.019 4.480 -0.000 0.000 0.302 36 M C 0.587 176.865 176.300 -0.037 0.000 1.234 36 M CA -0.204 55.139 55.300 0.072 0.000 0.853 36 M CB 2.283 34.967 32.600 0.140 0.000 1.748 36 M HN 0.828 nan 8.290 nan 0.000 0.469 37 G N 1.012 109.703 108.800 -0.181 0.000 2.512 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 37 G C -0.778 173.918 174.900 -0.341 0.000 1.246 37 G CA -0.649 44.043 45.100 -0.679 0.000 0.919 37 G HN 0.708 nan 8.290 nan 0.000 0.577 38 R N 1.359 121.670 120.500 -0.315 0.000 2.419 38 R HA 0.248 4.588 4.340 -0.000 0.000 0.305 38 R C 1.592 177.869 176.300 -0.038 0.000 1.242 38 R CA 0.378 56.412 56.100 -0.111 0.000 1.105 38 R CB 0.322 30.598 30.300 -0.041 0.000 1.116 38 R HN 0.667 nan 8.270 nan 0.000 0.523 39 K N 0.989 121.373 120.400 -0.027 0.000 2.525 39 K HA -0.092 4.228 4.320 -0.000 0.000 0.192 39 K C 0.931 177.539 176.600 0.013 0.000 1.029 39 K CA 0.781 57.072 56.287 0.007 0.000 1.029 39 K CB 0.341 32.853 32.500 0.021 0.000 0.814 39 K HN 0.434 nan 8.250 nan 0.000 0.503 40 Q N 1.027 120.831 119.800 0.007 0.000 2.331 40 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 40 Q C 0.334 176.339 176.000 0.008 0.000 0.944 40 Q CA 0.446 56.252 55.803 0.006 0.000 0.892 40 Q CB 0.300 29.039 28.738 0.001 0.000 0.983 40 Q HN 0.242 nan 8.270 nan 0.000 0.482 41 K N 1.238 121.650 120.400 0.020 0.000 2.126 41 K HA 0.056 4.376 4.320 -0.000 0.000 0.257 41 K C -0.701 175.922 176.600 0.038 0.000 1.007 41 K CA -0.414 55.890 56.287 0.028 0.000 0.928 41 K CB 0.796 33.333 32.500 0.062 0.000 1.013 41 K HN -0.130 nan 8.250 nan 0.000 0.473 42 D N 1.201 121.610 120.400 0.016 0.000 2.294 42 D HA 0.131 4.771 4.640 -0.000 0.000 0.250 42 D C 0.599 176.894 176.300 -0.007 0.000 1.058 42 D CA -0.135 53.857 54.000 -0.013 0.000 0.950 42 D CB 1.688 42.471 40.800 -0.029 0.000 1.158 42 D HN 0.648 nan 8.370 nan 0.000 0.453 43 A N 1.202 123.912 122.820 -0.184 0.000 1.968 43 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 43 A C 1.399 178.880 177.584 -0.171 0.000 1.169 43 A CA 1.111 52.842 52.037 -0.510 0.000 0.638 43 A CB -0.182 18.216 19.000 -1.004 0.000 0.812 43 A HN 0.529 nan 8.150 nan 0.000 0.446 44 D N 0.460 120.818 120.400 -0.070 0.000 2.264 44 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 44 D C 0.147 176.464 176.300 0.030 0.000 0.966 44 D CA 0.924 54.927 54.000 0.004 0.000 0.864 44 D CB -0.290 40.506 40.800 -0.007 0.000 0.933 44 D HN 0.354 nan 8.370 nan 0.000 0.499 45 D N -0.108 120.295 120.400 0.004 0.000 2.358 45 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 45 D C -0.274 175.879 176.300 -0.246 0.000 1.094 45 D CA 0.448 54.377 54.000 -0.118 0.000 0.907 45 D CB -0.182 40.500 40.800 -0.197 0.000 0.893 45 D HN 0.312 nan 8.370 nan 0.000 0.528 46 Y N -0.929 119.387 120.300 0.027 0.000 2.462 46 Y HA 0.288 4.838 4.550 -0.000 0.000 0.346 46 Y C -1.556 174.397 175.900 0.087 0.000 0.976 46 Y CA -2.087 56.060 58.100 0.078 0.000 1.044 46 Y CB 1.979 40.529 38.460 0.150 0.000 1.230 46 Y HN -0.233 nan 8.280 nan 0.000 0.455 47 P HA 0.010 nan 4.420 nan 0.000 0.227 47 P C -0.582 176.813 177.300 0.159 0.000 1.161 47 P CA 0.814 64.003 63.100 0.150 0.000 0.788 47 P CB 0.624 32.386 31.700 0.104 0.000 0.822 48 V N 0.469 120.503 119.914 0.200 0.000 2.495 48 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 48 V C -0.371 175.814 176.094 0.151 0.000 1.031 48 V CA -0.534 61.852 62.300 0.143 0.000 0.871 48 V CB 1.969 33.847 31.823 0.092 0.000 0.988 48 V HN -0.087 nan 8.190 nan 0.000 0.432 49 Q N 4.840 124.704 119.800 0.107 0.000 2.303 49 Q HA 0.633 4.973 4.340 -0.000 0.000 0.267 49 Q C -1.755 174.244 176.000 -0.002 0.000 1.011 49 Q CA -0.413 55.415 55.803 0.042 0.000 0.740 49 Q CB 1.656 30.487 28.738 0.155 0.000 1.250 49 Q HN 0.767 nan 8.270 nan 0.000 0.458 50 I N 2.231 122.774 120.570 -0.045 0.000 2.436 50 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 50 I C -0.485 175.774 176.117 0.237 0.000 1.010 50 I CA -0.670 60.675 61.300 0.075 0.000 1.098 50 I CB 2.244 40.267 38.000 0.038 0.000 1.266 50 I HN 0.463 nan 8.210 nan 0.000 0.434 51 S N 5.729 121.555 115.700 0.210 0.000 2.537 51 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 51 S C -0.697 173.914 174.600 0.019 0.000 1.092 51 S CA -0.540 57.736 58.200 0.127 0.000 1.048 51 S CB 2.055 65.277 63.200 0.036 0.000 1.053 51 S HN 0.407 nan 8.310 nan 0.000 0.501 52 L N 3.953 124.975 121.223 -0.335 0.000 2.260 52 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 52 L C -1.143 175.646 176.870 -0.135 0.000 1.057 52 L CA 0.059 54.681 54.840 -0.363 0.000 0.811 52 L CB -0.110 41.516 42.059 -0.722 0.000 1.184 52 L HN 0.579 nan 8.230 nan 0.000 0.429 53 I N 5.625 126.163 120.570 -0.053 0.000 2.354 53 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 53 I C -0.279 175.818 176.117 -0.033 0.000 0.989 53 I CA -0.948 60.331 61.300 -0.035 0.000 1.188 53 I CB 1.826 39.819 38.000 -0.013 0.000 1.342 53 I HN 0.235 nan 8.210 nan 0.000 0.457 54 V N 6.912 126.805 119.914 -0.035 0.000 2.572 54 V HA 0.026 4.146 4.120 -0.000 0.000 0.291 54 V C 1.145 177.222 176.094 -0.030 0.000 1.039 54 V CA 0.260 62.540 62.300 -0.032 0.000 1.055 54 V CB 0.950 32.754 31.823 -0.031 0.000 0.969 54 V HN 0.802 nan 8.190 nan 0.000 0.482 55 E N 2.729 122.907 120.200 -0.037 0.000 2.400 55 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 55 E C 0.096 176.681 176.600 -0.025 0.000 1.012 55 E CA 0.300 56.680 56.400 -0.033 0.000 0.875 55 E CB 0.571 30.242 29.700 -0.047 0.000 0.859 55 E HN 0.732 nan 8.360 nan 0.000 0.498 56 E N 0.615 120.801 120.200 -0.022 0.000 2.293 56 E HA 0.242 4.592 4.350 -0.000 0.000 0.270 56 E C -1.057 175.538 176.600 -0.008 0.000 0.879 56 E CA -0.445 55.946 56.400 -0.014 0.000 0.756 56 E CB 2.156 31.846 29.700 -0.015 0.000 1.208 56 E HN -0.166 nan 8.360 nan 0.000 0.428 57 T N 1.839 116.392 114.554 -0.002 0.000 2.853 57 T HA 0.305 4.655 4.350 -0.000 0.000 0.298 57 T C 0.034 174.739 174.700 0.008 0.000 0.978 57 T CA -0.186 61.917 62.100 0.004 0.000 1.152 57 T CB 0.104 68.977 68.868 0.008 0.000 0.914 57 T HN 0.347 nan 8.240 nan 0.000 0.539 58 V N 1.398 121.320 119.914 0.012 0.000 3.203 58 V HA 0.610 4.730 4.120 -0.000 0.000 0.305 58 V C -1.574 174.537 176.094 0.029 0.000 1.361 58 V CA -1.314 60.998 62.300 0.020 0.000 1.066 58 V CB 2.233 34.064 31.823 0.015 0.000 1.085 58 V HN 0.650 nan 8.190 nan 0.000 0.456 59 Q N 1.012 120.837 119.800 0.042 0.000 2.331 59 Q HA 0.698 5.038 4.340 -0.000 0.000 0.267 59 Q C -1.622 174.407 176.000 0.048 0.000 1.006 59 Q CA -0.505 55.330 55.803 0.053 0.000 0.818 59 Q CB 2.493 31.281 28.738 0.082 0.000 1.276 59 Q HN 0.684 nan 8.270 nan 0.000 0.450 60 L N 3.317 124.558 121.223 0.030 0.000 2.294 60 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 60 L C 0.158 177.041 176.870 0.022 0.000 1.015 60 L CA -0.714 54.137 54.840 0.019 0.000 0.831 60 L CB 1.065 43.119 42.059 -0.008 0.000 1.217 60 L HN 0.368 nan 8.230 nan 0.000 0.420 61 R N 2.047 122.563 120.500 0.026 0.000 2.643 61 R HA 0.023 4.363 4.340 -0.000 0.000 0.270 61 R C 1.357 177.673 176.300 0.026 0.000 1.061 61 R CA -0.437 55.684 56.100 0.035 0.000 1.107 61 R CB 0.538 30.832 30.300 -0.009 0.000 0.999 61 R HN 0.664 nan 8.270 nan 0.000 0.460 62 H N 1.831 120.870 119.070 -0.052 0.000 2.460 62 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 62 H C 1.580 176.884 175.328 -0.040 0.000 1.103 62 H CA 1.711 57.730 56.048 -0.049 0.000 1.292 62 H CB -0.469 29.269 29.762 -0.041 0.000 1.376 62 H HN 0.795 nan 8.280 nan 0.000 0.531 63 G N 0.201 108.646 108.800 -0.592 0.000 2.408 63 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 63 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 63 G C 1.871 176.669 174.900 -0.170 0.000 1.150 63 G CA 0.853 45.708 45.100 -0.408 0.000 0.776 63 G HN 0.496 nan 8.290 nan 0.000 0.542 64 S N 0.163 115.797 115.700 -0.111 0.000 2.371 64 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 64 S C 2.240 176.832 174.600 -0.014 0.000 1.029 64 S CA 0.345 58.520 58.200 -0.041 0.000 0.978 64 S CB -0.134 63.057 63.200 -0.015 0.000 0.833 64 S HN 0.128 nan 8.310 nan 0.000 0.466 65 L N 1.812 123.018 121.223 -0.027 0.000 2.079 65 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 65 L C 2.474 179.352 176.870 0.012 0.000 1.081 65 L CA 1.707 56.536 54.840 -0.018 0.000 0.752 65 L CB -1.394 40.614 42.059 -0.085 0.000 0.896 65 L HN 0.284 nan 8.230 nan 0.000 0.433 66 E N -0.106 120.076 120.200 -0.031 0.000 2.047 66 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 66 E C 2.213 178.806 176.600 -0.012 0.000 0.987 66 E CA 1.420 57.802 56.400 -0.029 0.000 0.799 66 E CB -0.148 29.523 29.700 -0.048 0.000 0.752 66 E HN 0.319 nan 8.360 nan 0.000 0.449 67 A N 0.360 123.168 122.820 -0.020 0.000 1.902 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 67 A C 2.440 180.019 177.584 -0.009 0.000 1.181 67 A CA 2.550 54.576 52.037 -0.018 0.000 0.623 67 A CB -1.052 17.934 19.000 -0.024 0.000 0.818 67 A HN 0.446 nan 8.150 nan 0.000 0.443 68 S N -0.731 114.984 115.700 0.025 0.000 2.387 68 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 68 S C 2.088 176.658 174.600 -0.051 0.000 1.026 68 S CA 1.031 59.243 58.200 0.021 0.000 0.972 68 S CB -0.441 62.832 63.200 0.122 0.000 0.814 68 S HN 0.567 nan 8.310 nan 0.000 0.477 69 R N 0.411 120.951 120.500 0.066 0.000 2.075 69 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 69 R C 2.341 178.597 176.300 -0.073 0.000 1.126 69 R CA 1.387 57.479 56.100 -0.012 0.000 0.963 69 R CB -0.624 29.795 30.300 0.199 0.000 0.858 69 R HN 0.481 nan 8.270 nan 0.000 0.435 70 L N 1.077 122.281 121.223 -0.032 0.000 1.994 70 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 70 L C 2.402 179.243 176.870 -0.049 0.000 1.071 70 L CA 2.496 57.317 54.840 -0.032 0.000 0.745 70 L CB -0.815 41.231 42.059 -0.022 0.000 0.892 70 L HN 0.281 nan 8.230 nan 0.000 0.431 71 S N -0.788 114.876 115.700 -0.060 0.000 2.419 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 71 S C 1.953 176.499 174.600 -0.090 0.000 1.016 71 S CA 0.892 59.051 58.200 -0.069 0.000 0.974 71 S CB -0.758 62.396 63.200 -0.077 0.000 0.786 71 S HN 0.531 nan 8.310 nan 0.000 0.492 72 A N 2.619 125.359 122.820 -0.133 0.000 1.850 72 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 72 A C 2.230 179.749 177.584 -0.108 0.000 1.208 72 A CA 1.067 53.013 52.037 -0.151 0.000 0.609 72 A CB -1.122 17.715 19.000 -0.271 0.000 0.860 72 A HN 0.620 nan 8.150 nan 0.000 0.448 73 N N -0.416 118.225 118.700 -0.099 0.000 2.223 73 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 73 N C 2.021 177.505 175.510 -0.042 0.000 1.016 73 N CA 1.147 54.170 53.050 -0.046 0.000 0.863 73 N CB -0.181 38.319 38.487 0.020 0.000 0.983 73 N HN 0.476 nan 8.380 nan 0.000 0.429 74 R N -0.297 120.184 120.500 -0.033 0.000 2.096 74 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 74 R C 2.059 178.334 176.300 -0.041 0.000 1.127 74 R CA 1.480 57.564 56.100 -0.027 0.000 0.968 74 R CB -0.316 29.973 30.300 -0.018 0.000 0.861 74 R HN 0.378 nan 8.270 nan 0.000 0.440 75 H N 0.214 119.199 119.070 -0.142 0.000 2.363 75 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 75 H C 1.946 177.134 175.328 -0.233 0.000 1.074 75 H CA 1.541 57.486 56.048 -0.170 0.000 1.354 75 H CB -0.113 29.546 29.762 -0.171 0.000 1.397 75 H HN 0.118 nan 8.280 nan 0.000 0.516 76 L N -0.170 120.895 121.223 -0.263 0.000 2.191 76 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 76 L C 2.111 178.727 176.870 -0.423 0.000 1.103 76 L CA 0.890 55.435 54.840 -0.492 0.000 0.769 76 L CB -0.241 41.374 42.059 -0.739 0.000 0.908 76 L HN 0.389 nan 8.230 nan 0.000 0.438 77 I N -0.337 120.100 120.570 -0.222 0.000 2.235 77 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 77 I C 2.634 178.658 176.117 -0.155 0.000 1.085 77 I CA 1.010 62.252 61.300 -0.096 0.000 1.378 77 I CB -0.275 37.711 38.000 -0.023 0.000 1.076 77 I HN 0.187 nan 8.210 nan 0.000 0.415 78 K N 0.793 121.072 120.400 -0.201 0.000 2.160 78 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 78 K C 1.891 178.312 176.600 -0.299 0.000 1.047 78 K CA 1.532 57.688 56.287 -0.219 0.000 0.930 78 K CB 0.163 32.532 32.500 -0.219 0.000 0.720 78 K HN 0.257 nan 8.250 nan 0.000 0.450 79 E N 0.213 120.140 120.200 -0.454 0.000 2.099 79 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 79 E C 1.938 178.311 176.600 -0.379 0.000 0.962 79 E CA 0.681 56.748 56.400 -0.554 0.000 0.826 79 E CB 0.086 29.180 29.700 -1.009 0.000 0.788 79 E HN 0.333 nan 8.360 nan 0.000 0.461 80 L N 0.101 121.143 121.223 -0.302 0.000 2.592 80 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 80 L C 0.939 177.796 176.870 -0.022 0.000 1.127 80 L CA 0.259 55.026 54.840 -0.122 0.000 0.884 80 L CB -0.364 41.648 42.059 -0.078 0.000 1.065 80 L HN 0.081 nan 8.230 nan 0.000 0.457 81 G N 0.874 109.644 108.800 -0.051 0.000 2.699 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G C 0.094 175.024 174.900 0.050 0.000 1.301 81 G CA -0.460 44.638 45.100 -0.004 0.000 0.816 81 G HN 0.288 nan 8.290 nan 0.000 0.595 82 E N 0.223 120.443 120.200 0.034 0.000 2.472 82 E HA 0.007 4.357 4.350 -0.000 0.000 0.200 82 E C 1.157 177.791 176.600 0.058 0.000 1.046 82 E CA 1.342 57.770 56.400 0.047 0.000 0.871 82 E CB 0.120 29.832 29.700 0.021 0.000 0.806 82 E HN 0.624 nan 8.360 nan 0.000 0.533 83 E N -0.187 120.051 120.200 0.063 0.000 3.067 83 E HA 0.144 4.494 4.350 -0.000 0.000 0.188 83 E C 0.090 176.732 176.600 0.070 0.000 0.964 83 E CA -0.415 56.010 56.400 0.042 0.000 1.286 83 E CB 1.205 30.918 29.700 0.022 0.000 1.051 83 E HN 0.096 nan 8.360 nan 0.000 0.465 84 G N 0.955 109.854 108.800 0.165 0.000 2.559 84 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.235 84 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.235 84 G C -0.061 174.977 174.900 0.231 0.000 1.266 84 G CA -0.180 45.066 45.100 0.243 0.000 0.847 84 G HN 0.073 nan 8.290 nan 0.000 0.583 85 D N 0.510 121.055 120.400 0.242 0.000 2.551 85 D HA 0.330 4.970 4.640 -0.000 0.000 0.223 85 D C -0.322 176.258 176.300 0.467 0.000 1.144 85 D CA 0.050 54.208 54.000 0.263 0.000 1.025 85 D CB -0.655 40.259 40.800 0.190 0.000 1.085 85 D HN 0.405 nan 8.370 nan 0.000 0.506 86 Y N -1.255 119.179 120.300 0.223 0.000 2.725 86 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 86 Y C -1.803 174.073 175.900 -0.040 0.000 1.242 86 Y CA -1.431 56.670 58.100 0.003 0.000 1.059 86 Y CB 0.999 39.438 38.460 -0.035 0.000 1.306 86 Y HN -0.000 nan 8.280 nan 0.000 0.454 87 K N 2.379 122.664 120.400 -0.192 0.000 2.571 87 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 87 K C -2.093 174.619 176.600 0.187 0.000 0.956 87 K CA -0.847 55.375 56.287 -0.108 0.000 0.822 87 K CB 2.503 34.972 32.500 -0.052 0.000 1.286 87 K HN 0.988 nan 8.250 nan 0.000 0.439 88 M N 1.915 121.649 119.600 0.224 0.000 2.598 88 M HA 0.467 4.947 4.480 -0.000 0.000 0.317 88 M C -1.437 175.016 176.300 0.254 0.000 1.179 88 M CA -0.159 55.289 55.300 0.248 0.000 0.936 88 M CB 2.716 35.473 32.600 0.262 0.000 1.713 88 M HN 0.804 nan 8.290 nan 0.000 0.460 89 T N 4.081 118.802 114.554 0.279 0.000 2.928 89 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 89 T C -1.401 173.455 174.700 0.260 0.000 1.000 89 T CA -0.591 61.666 62.100 0.263 0.000 0.989 89 T CB 1.485 70.512 68.868 0.265 0.000 1.005 89 T HN 0.583 nan 8.240 nan 0.000 0.442 90 L N 4.814 126.134 121.223 0.161 0.000 2.270 90 L HA 0.430 4.770 4.340 -0.000 0.000 0.286 90 L C 1.483 178.313 176.870 -0.067 0.000 1.059 90 L CA -0.446 54.306 54.840 -0.147 0.000 0.839 90 L CB 0.288 42.181 42.059 -0.276 0.000 1.221 90 L HN 0.617 nan 8.230 nan 0.000 0.431 91 R N 2.025 122.477 120.500 -0.080 0.000 2.276 91 R HA 0.126 4.466 4.340 -0.000 0.000 0.203 91 R C -0.177 176.180 176.300 0.095 0.000 1.017 91 R CA 0.159 56.293 56.100 0.056 0.000 1.010 91 R CB -0.196 30.145 30.300 0.069 0.000 0.900 91 R HN 0.354 nan 8.270 nan 0.000 0.469 92 K N 1.321 121.687 120.400 -0.056 0.000 2.123 92 K HA 0.348 4.668 4.320 -0.000 0.000 0.259 92 K C -0.908 175.650 176.600 -0.070 0.000 0.960 92 K CA -0.642 55.654 56.287 0.014 0.000 0.872 92 K CB 1.043 33.502 32.500 -0.068 0.000 1.079 92 K HN -0.129 nan 8.250 nan 0.000 0.440 93 F N 2.324 122.200 119.950 -0.125 0.000 2.532 93 F HA 0.305 4.832 4.527 -0.000 0.000 0.321 93 F C -1.754 173.816 175.800 -0.383 0.000 1.089 93 F CA -2.458 55.399 58.000 -0.239 0.000 0.926 93 F CB 1.685 40.401 39.000 -0.472 0.000 1.168 93 F HN 0.276 nan 8.300 nan 0.000 0.459 94 P HA 0.093 nan 4.420 nan 0.000 0.263 94 P C 0.052 177.294 177.300 -0.097 0.000 1.601 94 P CA 0.200 63.255 63.100 -0.075 0.000 1.161 94 P CB 0.126 31.820 31.700 -0.010 0.000 1.730 95 H N 0.642 119.752 119.070 0.067 0.000 2.431 95 H HA 0.014 4.570 4.556 -0.000 0.000 0.295 95 H C 0.946 176.284 175.328 0.017 0.000 1.038 95 H CA 0.630 56.697 56.048 0.031 0.000 1.360 95 H CB -0.024 29.755 29.762 0.028 0.000 1.433 95 H HN 0.370 nan 8.280 nan 0.000 0.536 96 Q N 1.984 121.876 119.800 0.153 0.000 2.271 96 Q HA 0.139 4.479 4.340 -0.000 0.000 0.273 96 Q C -0.811 175.242 176.000 0.088 0.000 1.051 96 Q CA -0.046 55.831 55.803 0.124 0.000 0.901 96 Q CB 0.453 29.264 28.738 0.120 0.000 1.174 96 Q HN -0.043 nan 8.270 nan 0.000 0.385 97 V N 6.515 126.493 119.914 0.107 0.000 2.498 97 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 97 V C 0.121 176.338 176.094 0.204 0.000 1.048 97 V CA -0.454 61.902 62.300 0.094 0.000 0.967 97 V CB 0.786 32.599 31.823 -0.016 0.000 0.988 97 V HN 0.718 nan 8.190 nan 0.000 0.473 98 L N 5.840 127.102 121.223 0.065 0.000 2.331 98 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 98 L C 0.180 177.070 176.870 0.035 0.000 1.022 98 L CA -0.676 54.169 54.840 0.007 0.000 0.812 98 L CB 1.555 43.417 42.059 -0.328 0.000 1.257 98 L HN 0.595 nan 8.230 nan 0.000 0.435 99 R N 0.954 121.503 120.500 0.083 0.000 2.923 99 R HA 0.696 5.036 4.340 -0.000 0.000 0.252 99 R C -1.049 175.329 176.300 0.130 0.000 1.130 99 R CA -0.932 55.183 56.100 0.024 0.000 1.043 99 R CB 2.143 32.325 30.300 -0.198 0.000 1.205 99 R HN 0.536 nan 8.270 nan 0.000 0.495 100 E N 0.935 121.163 120.200 0.047 0.000 2.343 100 E HA 0.087 4.437 4.350 -0.000 0.000 0.286 100 E C -1.623 174.978 176.600 0.001 0.000 0.915 100 E CA -0.594 55.845 56.400 0.065 0.000 0.784 100 E CB 1.585 31.362 29.700 0.129 0.000 1.251 100 E HN 0.419 nan 8.360 nan 0.000 0.407 101 N N 4.359 123.047 118.700 -0.020 0.000 2.663 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 101 N C -0.910 174.602 175.510 0.002 0.000 1.129 101 N CA -0.011 53.029 53.050 -0.017 0.000 0.995 101 N CB 0.215 38.685 38.487 -0.027 0.000 1.324 101 N HN 0.371 nan 8.380 nan 0.000 0.512 115 G N 0.902 109.709 108.800 0.011 0.000 3.387 115 G HA2 0.205 4.165 3.960 -0.000 0.000 0.195 115 G HA3 0.205 4.165 3.960 -0.000 0.000 0.195 115 G C 0.765 175.670 174.900 0.009 0.000 1.853 115 G CA -0.224 44.880 45.100 0.008 0.000 0.879 115 G HN 0.323 nan 8.290 nan 0.000 0.651 116 M N 0.794 120.399 119.600 0.009 0.000 2.431 116 M HA 0.302 4.782 4.480 -0.000 0.000 0.237 116 M C 0.958 177.268 176.300 0.018 0.000 1.130 116 M CA -0.245 55.062 55.300 0.010 0.000 1.002 116 M CB -0.434 32.169 32.600 0.006 0.000 1.524 116 M HN 0.297 nan 8.290 nan 0.000 0.482 117 R N 0.998 121.509 120.500 0.018 0.000 2.389 117 R HA 0.401 4.741 4.340 -0.000 0.000 0.295 117 R C 0.416 176.735 176.300 0.032 0.000 1.075 117 R CA 0.648 56.761 56.100 0.022 0.000 1.005 117 R CB 0.482 30.793 30.300 0.017 0.000 0.987 117 R HN 0.299 nan 8.270 nan 0.000 0.452 118 A N 3.175 126.019 122.820 0.039 0.000 2.560 118 A HA -0.245 4.075 4.320 -0.000 0.000 0.299 118 A C 1.068 178.700 177.584 0.081 0.000 1.484 118 A CA 0.992 53.064 52.037 0.058 0.000 0.749 118 A CB -1.793 17.236 19.000 0.048 0.000 1.072 118 A HN 1.008 nan 8.150 nan 0.000 0.426 119 A N -0.527 122.341 122.820 0.080 0.000 2.209 119 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 119 A C 0.636 178.276 177.584 0.092 0.000 1.158 119 A CA 0.670 52.748 52.037 0.068 0.000 0.742 119 A CB -0.227 18.796 19.000 0.038 0.000 0.790 119 A HN 1.595 nan 8.150 nan 0.000 0.472 120 F N 1.790 121.736 119.950 -0.007 0.000 2.539 120 F HA 0.347 4.874 4.527 -0.000 0.000 0.393 120 F C 1.254 177.058 175.800 0.007 0.000 1.032 120 F CA -0.057 57.936 58.000 -0.012 0.000 1.120 120 F CB -0.026 38.966 39.000 -0.012 0.000 1.014 120 F HN 0.175 nan 8.300 nan 0.000 0.546 121 G N 5.900 114.490 108.800 -0.350 0.000 2.699 121 G HA2 0.191 4.151 3.960 -0.000 0.000 0.246 121 G HA3 0.191 4.151 3.960 -0.000 0.000 0.246 121 G C -0.782 174.051 174.900 -0.112 0.000 1.219 121 G CA -0.837 44.147 45.100 -0.192 0.000 0.866 121 G HN 0.835 nan 8.290 nan 0.000 0.572 122 K N -0.703 119.693 120.400 -0.008 0.000 2.118 122 K HA 0.478 4.798 4.320 -0.000 0.000 0.264 122 K C -0.658 175.969 176.600 0.044 0.000 1.000 122 K CA -0.934 55.384 56.287 0.051 0.000 0.929 122 K CB 1.332 33.866 32.500 0.057 0.000 1.021 122 K HN 0.104 nan 8.250 nan 0.000 0.463 123 I N 3.051 123.670 120.570 0.081 0.000 2.587 123 I HA -0.124 4.046 4.170 -0.000 0.000 0.284 123 I C 0.913 177.054 176.117 0.039 0.000 1.134 123 I CA 0.193 61.540 61.300 0.078 0.000 1.410 123 I CB 1.118 39.172 38.000 0.091 0.000 1.392 123 I HN 0.690 nan 8.210 nan 0.000 0.545 124 V N 3.240 123.164 119.914 0.018 0.000 3.612 124 V HA 0.789 4.909 4.120 -0.000 0.000 0.268 124 V C 0.713 176.790 176.094 -0.030 0.000 1.365 124 V CA 0.747 63.048 62.300 0.001 0.000 1.044 124 V CB -0.157 31.675 31.823 0.016 0.000 0.820 124 V HN 0.813 nan 8.190 nan 0.000 0.444 125 G N 0.366 109.124 108.800 -0.070 0.000 2.348 125 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 125 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 125 G C -0.799 174.016 174.900 -0.141 0.000 1.258 125 G CA 0.288 45.330 45.100 -0.096 0.000 0.868 125 G HN 0.884 nan 8.290 nan 0.000 0.488 126 T N -2.775 111.678 114.554 -0.168 0.000 2.900 126 T HA 0.942 5.292 4.350 -0.000 0.000 0.303 126 T C -0.458 174.243 174.700 0.002 0.000 1.142 126 T CA 0.172 62.203 62.100 -0.114 0.000 1.007 126 T CB 1.738 70.491 68.868 -0.192 0.000 1.156 126 T HN 2.307 nan 8.240 nan 0.000 0.490 127 A N 0.718 123.545 122.820 0.012 0.000 2.594 127 A HA 0.976 5.296 4.320 -0.000 0.000 0.291 127 A C -0.799 176.807 177.584 0.035 0.000 1.105 127 A CA -0.775 51.284 52.037 0.036 0.000 0.694 127 A CB 1.332 20.352 19.000 0.034 0.000 1.291 127 A HN 1.740 nan 8.150 nan 0.000 0.410 128 A N 0.938 123.773 122.820 0.025 0.000 2.303 128 A HA 0.696 5.016 4.320 -0.000 0.000 0.320 128 A C -0.127 177.477 177.584 0.033 0.000 1.192 128 A CA -0.602 51.448 52.037 0.021 0.000 0.821 128 A CB 0.509 19.500 19.000 -0.016 0.000 1.188 128 A HN 0.716 nan 8.150 nan 0.000 0.492 129 R N 1.615 122.148 120.500 0.055 0.000 2.216 129 R HA 0.444 4.784 4.340 -0.000 0.000 0.332 129 R C -1.132 175.189 176.300 0.034 0.000 1.056 129 R CA -0.188 55.942 56.100 0.050 0.000 0.901 129 R CB 1.058 31.397 30.300 0.065 0.000 1.039 129 R HN 0.448 nan 8.270 nan 0.000 0.456 130 V N 4.353 124.277 119.914 0.017 0.000 2.409 130 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 130 V C 0.009 176.107 176.094 0.006 0.000 1.020 130 V CA -0.990 61.312 62.300 0.003 0.000 0.848 130 V CB 1.622 33.431 31.823 -0.022 0.000 0.990 130 V HN 0.612 nan 8.190 nan 0.000 0.430 131 Q N 2.444 122.249 119.800 0.009 0.000 2.306 131 Q HA 0.564 4.904 4.340 -0.000 0.000 0.241 131 Q C 0.411 176.412 176.000 0.000 0.000 0.948 131 Q CA -0.259 55.549 55.803 0.008 0.000 0.886 131 Q CB 1.552 30.297 28.738 0.012 0.000 1.227 131 Q HN 0.892 nan 8.270 nan 0.000 0.457 132 A N 0.314 123.133 122.820 -0.001 0.000 2.531 132 A HA 0.410 4.730 4.320 -0.000 0.000 0.236 132 A C 1.209 178.791 177.584 -0.004 0.000 1.062 132 A CA 0.873 52.906 52.037 -0.006 0.000 0.760 132 A CB -0.426 18.571 19.000 -0.005 0.000 0.995 132 A HN 0.984 nan 8.150 nan 0.000 0.501 133 G N 0.909 109.704 108.800 -0.008 0.000 2.225 133 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 133 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 133 G C 0.159 175.057 174.900 -0.003 0.000 0.988 133 G CA 0.512 45.610 45.100 -0.004 0.000 0.625 133 G HN 0.881 nan 8.290 nan 0.000 0.527 134 E N 0.821 121.017 120.200 -0.007 0.000 2.366 134 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 134 E C 0.261 176.847 176.600 -0.023 0.000 1.051 134 E CA -0.200 56.196 56.400 -0.008 0.000 0.884 134 E CB 0.428 30.123 29.700 -0.008 0.000 1.006 134 E HN 0.523 nan 8.360 nan 0.000 0.417 135 Q N 1.883 121.671 119.800 -0.020 0.000 2.295 135 Q HA 0.085 4.425 4.340 -0.000 0.000 0.259 135 Q C 0.397 176.348 176.000 -0.082 0.000 0.976 135 Q CA -0.256 55.525 55.803 -0.038 0.000 0.923 135 Q CB 1.178 29.911 28.738 -0.009 0.000 1.185 135 Q HN 0.414 nan 8.270 nan 0.000 0.410 136 L N 2.911 124.050 121.223 -0.140 0.000 2.200 136 L HA 0.295 4.635 4.340 -0.000 0.000 0.200 136 L C -0.527 176.072 176.870 -0.452 0.000 1.072 136 L CA 1.485 56.150 54.840 -0.292 0.000 0.787 136 L CB 0.464 42.341 42.059 -0.303 0.000 0.957 136 L HN 0.496 nan 8.230 nan 0.000 0.459 137 F N -1.165 118.661 119.950 -0.206 0.000 2.579 137 F HA 0.584 5.111 4.527 -0.000 0.000 0.324 137 F C -0.209 175.495 175.800 -0.161 0.000 1.058 137 F CA -0.737 57.144 58.000 -0.198 0.000 0.944 137 F CB 2.094 40.878 39.000 -0.361 0.000 1.245 137 F HN -0.409 nan 8.300 nan 0.000 0.477 138 T N 1.579 116.251 114.554 0.196 0.000 3.071 138 T HA 0.684 5.034 4.350 -0.000 0.000 0.311 138 T C -1.155 173.496 174.700 -0.081 0.000 1.042 138 T CA -0.669 61.452 62.100 0.035 0.000 1.028 138 T CB 1.513 70.334 68.868 -0.079 0.000 1.068 138 T HN 0.738 nan 8.240 nan 0.000 0.451 139 A N 2.782 125.516 122.820 -0.143 0.000 2.356 139 A HA 0.901 5.221 4.320 -0.000 0.000 0.323 139 A C -1.745 175.481 177.584 -0.597 0.000 1.119 139 A CA -0.740 51.140 52.037 -0.262 0.000 0.790 139 A CB 1.005 19.921 19.000 -0.141 0.000 1.273 139 A HN 0.831 nan 8.150 nan 0.000 0.452 140 Y N 0.419 120.639 120.300 -0.134 0.000 2.329 140 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 140 Y C 0.435 176.007 175.900 -0.547 0.000 0.992 140 Y CA -0.661 57.250 58.100 -0.316 0.000 1.151 140 Y CB 1.814 40.000 38.460 -0.457 0.000 1.150 140 Y HN 1.003 nan 8.280 nan 0.000 0.450 141 C N 0.503 119.771 119.300 -0.054 0.000 3.307 141 C HA 0.646 5.106 4.460 -0.000 0.000 0.350 141 C C -0.865 174.329 174.990 0.340 0.000 1.549 141 C CA -1.062 58.033 59.018 0.129 0.000 1.396 141 C CB 1.541 29.314 27.740 0.054 0.000 1.970 141 C HN 0.748 nan 8.230 nan 0.000 0.441 142 N N 0.466 119.340 118.700 0.291 0.000 2.495 142 N HA 0.331 5.071 4.740 -0.000 0.000 0.280 142 N C 1.213 176.789 175.510 0.110 0.000 1.168 142 N CA -0.458 52.712 53.050 0.201 0.000 0.978 142 N CB 1.563 40.145 38.487 0.157 0.000 1.191 142 N HN 0.636 nan 8.380 nan 0.000 0.497 143 V N 1.199 121.160 119.914 0.078 0.000 2.660 143 V HA -0.237 3.883 4.120 -0.000 0.000 0.257 143 V C 1.807 177.909 176.094 0.013 0.000 1.088 143 V CA 1.723 64.047 62.300 0.040 0.000 1.106 143 V CB -0.669 31.173 31.823 0.032 0.000 0.686 143 V HN 0.630 nan 8.190 nan 0.000 0.481 144 E N 0.108 120.321 120.200 0.022 0.000 2.076 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 144 E C 1.187 177.767 176.600 -0.034 0.000 0.979 144 E CA 1.150 57.549 56.400 -0.002 0.000 0.807 144 E CB -0.143 29.572 29.700 0.024 0.000 0.761 144 E HN 0.594 nan 8.360 nan 0.000 0.454 145 D N 0.464 120.872 120.400 0.012 0.000 2.336 145 D HA 0.106 4.746 4.640 -0.000 0.000 0.228 145 D C 1.179 177.445 176.300 -0.057 0.000 1.120 145 D CA 0.135 54.142 54.000 0.012 0.000 0.839 145 D CB 0.377 41.232 40.800 0.093 0.000 0.932 145 D HN 0.110 nan 8.370 nan 0.000 0.509 146 A N 0.674 123.449 122.820 -0.076 0.000 2.015 146 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 146 A C 2.042 179.548 177.584 -0.131 0.000 1.163 146 A CA 1.006 52.991 52.037 -0.086 0.000 0.646 146 A CB 0.032 19.001 19.000 -0.051 0.000 0.806 146 A HN -0.016 nan 8.150 nan 0.000 0.448 147 E N -0.612 119.479 120.200 -0.183 0.000 2.170 147 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 147 E C 1.666 178.171 176.600 -0.158 0.000 0.981 147 E CA 0.644 56.929 56.400 -0.191 0.000 0.830 147 E CB -0.384 29.176 29.700 -0.232 0.000 0.775 147 E HN 0.693 nan 8.360 nan 0.000 0.470 148 H N -0.030 118.985 119.070 -0.092 0.000 2.423 148 H HA -0.040 4.516 4.556 -0.000 0.000 0.297 148 H C 2.166 177.407 175.328 -0.145 0.000 1.075 148 H CA 0.882 56.879 56.048 -0.085 0.000 1.342 148 H CB -0.294 29.382 29.762 -0.143 0.000 1.395 148 H HN 0.025 nan 8.280 nan 0.000 0.530 149 V N 0.963 120.784 119.914 -0.155 0.000 2.488 149 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 149 V C 1.922 177.686 176.094 -0.549 0.000 1.046 149 V CA 1.363 63.407 62.300 -0.427 0.000 1.053 149 V CB -0.140 31.385 31.823 -0.497 0.000 0.679 149 V HN 0.212 nan 8.190 nan 0.000 0.458 150 K N -0.216 119.998 120.400 -0.310 0.000 2.209 150 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 150 K C 2.038 178.547 176.600 -0.153 0.000 1.048 150 K CA 1.639 57.812 56.287 -0.189 0.000 0.940 150 K CB -0.013 32.434 32.500 -0.089 0.000 0.729 150 K HN 0.455 nan 8.250 nan 0.000 0.451 151 E N 0.597 120.699 120.200 -0.164 0.000 2.170 151 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 151 E C 1.621 178.011 176.600 -0.350 0.000 0.981 151 E CA 0.808 57.076 56.400 -0.221 0.000 0.830 151 E CB 0.063 29.670 29.700 -0.154 0.000 0.775 151 E HN 0.247 nan 8.360 nan 0.000 0.470 152 A N -0.146 122.510 122.820 -0.273 0.000 1.930 152 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 152 A C 2.077 179.590 177.584 -0.118 0.000 1.175 152 A CA 0.940 52.835 52.037 -0.236 0.000 0.627 152 A CB -0.795 18.078 19.000 -0.211 0.000 0.815 152 A HN 0.393 nan 8.150 nan 0.000 0.443 153 F N -0.947 118.844 119.950 -0.265 0.000 2.206 153 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 153 F C 2.649 178.180 175.800 -0.448 0.000 1.090 153 F CA 0.804 58.648 58.000 -0.260 0.000 1.323 153 F CB -0.077 38.853 39.000 -0.117 0.000 1.028 153 F HN 0.192 nan 8.300 nan 0.000 0.492 154 R N 1.220 121.502 120.500 -0.363 0.000 2.081 154 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 154 R C 2.162 177.951 176.300 -0.851 0.000 1.131 154 R CA 1.336 56.877 56.100 -0.932 0.000 0.960 154 R CB -0.179 29.842 30.300 -0.465 0.000 0.856 154 R HN 0.234 nan 8.270 nan 0.000 0.436 155 R N -0.437 119.788 120.500 -0.458 0.000 2.115 155 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 155 R C 2.260 178.416 176.300 -0.240 0.000 1.111 155 R CA 1.173 57.082 56.100 -0.317 0.000 0.976 155 R CB -0.162 29.968 30.300 -0.284 0.000 0.870 155 R HN 0.229 nan 8.270 nan 0.000 0.445 156 A N 1.064 123.748 122.820 -0.227 0.000 1.897 156 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 156 A C 1.915 179.491 177.584 -0.013 0.000 1.181 156 A CA 1.100 53.059 52.037 -0.130 0.000 0.620 156 A CB -0.611 18.276 19.000 -0.189 0.000 0.821 156 A HN 0.529 nan 8.150 nan 0.000 0.443 157 Y N -0.319 119.976 120.300 -0.008 0.000 2.571 157 Y HA 0.090 4.640 4.550 -0.000 0.000 0.294 157 Y C 1.375 177.273 175.900 -0.004 0.000 1.141 157 Y CA 0.315 58.414 58.100 -0.002 0.000 1.308 157 Y CB -1.114 37.343 38.460 -0.005 0.000 1.002 157 Y HN 0.235 nan 8.280 nan 0.000 0.551 158 N N 0.988 119.807 118.700 0.198 0.000 2.467 158 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 158 N C 0.675 176.232 175.510 0.079 0.000 1.106 158 N CA 0.507 53.651 53.050 0.157 0.000 0.892 158 N CB 0.057 38.566 38.487 0.037 0.000 0.969 158 N HN 0.556 nan 8.380 nan 0.000 0.454 159 K N 0.459 120.897 120.400 0.063 0.000 2.387 159 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 159 K C 0.355 176.985 176.600 0.049 0.000 1.030 159 K CA 0.017 56.328 56.287 0.039 0.000 1.099 159 K CB 0.865 33.373 32.500 0.013 0.000 0.863 159 K HN 0.186 nan 8.250 nan 0.000 0.529 160 I N -3.747 116.867 120.570 0.072 0.000 2.740 160 I HA 0.333 4.503 4.170 -0.000 0.000 0.303 160 I C 0.982 177.128 176.117 0.047 0.000 1.044 160 I CA -0.873 60.462 61.300 0.058 0.000 1.064 160 I CB 1.939 39.980 38.000 0.068 0.000 1.249 160 I HN -0.250 nan 8.210 nan 0.000 0.433 161 T N 2.042 116.615 114.554 0.032 0.000 2.597 161 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 161 T C -1.187 173.518 174.700 0.008 0.000 1.053 161 T CA 1.700 63.813 62.100 0.021 0.000 1.165 161 T CB -1.434 67.446 68.868 0.021 0.000 0.863 161 T HN 0.664 nan 8.240 nan 0.000 0.427 162 P HA 0.359 nan 4.420 nan 0.000 0.276 162 P C -0.604 176.665 177.300 -0.051 0.000 1.261 162 P CA -0.192 62.895 63.100 -0.021 0.000 0.800 162 P CB 0.789 32.478 31.700 -0.019 0.000 1.066 163 S N -0.435 115.214 115.700 -0.085 0.000 2.603 163 S HA 0.401 4.871 4.470 -0.000 0.000 0.268 163 S C 0.021 174.525 174.600 -0.160 0.000 1.317 163 S CA -0.195 57.906 58.200 -0.166 0.000 1.012 163 S CB 0.013 63.124 63.200 -0.148 0.000 0.926 163 S HN 0.540 nan 8.310 nan 0.000 0.539 164 C N 1.183 120.327 119.300 -0.260 0.000 3.090 164 C HA 0.622 5.082 4.460 -0.000 0.000 0.305 164 C C -0.363 174.550 174.990 -0.129 0.000 1.292 164 C CA -1.140 57.791 59.018 -0.145 0.000 1.482 164 C CB 1.544 29.258 27.740 -0.044 0.000 1.897 164 C HN 0.839 nan 8.230 nan 0.000 0.469 165 R N 0.871 121.349 120.500 -0.037 0.000 2.514 165 R HA 0.680 5.020 4.340 -0.000 0.000 0.301 165 R C -1.225 175.115 176.300 0.067 0.000 0.962 165 R CA -0.406 55.697 56.100 0.006 0.000 0.882 165 R CB 1.250 31.552 30.300 0.003 0.000 1.143 165 R HN 0.610 nan 8.270 nan 0.000 0.452 166 I N 3.095 123.738 120.570 0.122 0.000 2.310 166 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 166 I C 0.134 176.331 176.117 0.135 0.000 1.073 166 I CA -0.293 61.123 61.300 0.192 0.000 1.216 166 I CB 0.663 38.822 38.000 0.266 0.000 1.415 166 I HN 0.337 nan 8.210 nan 0.000 0.480 167 K N 5.512 125.979 120.400 0.112 0.000 2.130 167 K HA 0.506 4.826 4.320 -0.000 0.000 0.268 167 K C -0.933 175.719 176.600 0.086 0.000 0.983 167 K CA -0.544 55.791 56.287 0.081 0.000 0.893 167 K CB 1.768 34.301 32.500 0.056 0.000 1.066 167 K HN 0.276 nan 8.250 nan 0.000 0.450 168 V N 4.513 124.466 119.914 0.064 0.000 2.334 168 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 168 V C 0.851 176.977 176.094 0.054 0.000 1.040 168 V CA -0.208 62.125 62.300 0.056 0.000 0.866 168 V CB 0.817 32.666 31.823 0.042 0.000 1.019 168 V HN 0.918 nan 8.190 nan 0.000 0.468 169 E N 4.599 124.834 120.200 0.059 0.000 2.230 169 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 169 E C 0.893 177.535 176.600 0.071 0.000 0.987 169 E CA 0.989 57.428 56.400 0.064 0.000 0.841 169 E CB 0.317 30.060 29.700 0.072 0.000 0.783 169 E HN 0.598 nan 8.360 nan 0.000 0.481 170 R N -0.564 119.983 120.500 0.078 0.000 2.487 170 R HA 0.581 4.921 4.340 -0.000 0.000 0.288 170 R C -1.147 175.196 176.300 0.072 0.000 1.394 170 R CA 0.072 56.222 56.100 0.084 0.000 1.155 170 R CB 1.560 31.932 30.300 0.119 0.000 1.156 170 R HN 0.103 nan 8.270 nan 0.000 0.553 171 G N 1.592 110.425 108.800 0.056 0.000 1.824 171 G HA2 0.031 3.991 3.960 -0.000 0.000 0.294 171 G HA3 0.031 3.991 3.960 -0.000 0.000 0.294 171 G C -0.305 174.615 174.900 0.034 0.000 1.796 171 G CA -0.548 44.580 45.100 0.046 0.000 0.919 171 G HN 0.497 nan 8.290 nan 0.000 0.595 172 E N 0.645 120.864 120.200 0.031 0.000 2.548 172 E HA 0.088 4.438 4.350 -0.000 0.000 0.206 172 E C -0.089 176.523 176.600 0.019 0.000 1.005 172 E CA -0.119 56.295 56.400 0.024 0.000 0.951 172 E CB 0.879 30.593 29.700 0.023 0.000 1.035 172 E HN 0.432 nan 8.360 nan 0.000 0.470 173 E N 1.685 121.897 120.200 0.019 0.000 1.972 173 E HA 0.231 4.581 4.350 -0.000 0.000 0.292 173 E C -0.716 175.888 176.600 0.007 0.000 1.193 173 E CA 0.039 56.447 56.400 0.013 0.000 1.228 173 E CB 0.074 29.783 29.700 0.016 0.000 1.167 173 E HN 0.060 nan 8.360 nan 0.000 0.479 174 L N 0.000 121.227 121.223 0.006 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.003 0.000 0.813 174 L CB 0.000 42.061 42.059 0.003 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502