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 2o5j_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.029 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 3 E N 0.658 120.838 120.200 -0.034 0.000 2.248 3 E HA 0.494 4.844 4.350 -0.000 0.000 0.272 3 E C -2.410 174.172 176.600 -0.029 0.000 1.008 3 E CA -1.646 54.742 56.400 -0.021 0.000 0.856 3 E CB 0.645 30.342 29.700 -0.006 0.000 1.120 3 E HN 0.288 nan 8.360 nan 0.000 0.397 4 P HA -0.009 nan 4.420 nan 0.000 0.262 4 P C 0.105 177.393 177.300 -0.022 0.000 1.182 4 P CA 0.425 63.513 63.100 -0.021 0.000 0.761 4 P CB 0.247 31.938 31.700 -0.015 0.000 0.795 5 G N 3.494 112.276 108.800 -0.029 0.000 2.410 5 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.286 5 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.286 5 G C 0.925 175.805 174.900 -0.032 0.000 0.884 5 G CA 0.279 45.361 45.100 -0.030 0.000 1.130 5 G HN 0.585 nan 8.290 nan 0.000 0.492 6 I N -0.461 120.062 120.570 -0.077 0.000 2.361 6 I HA -0.029 4.140 4.170 -0.000 0.000 0.251 6 I C 1.995 177.999 176.117 -0.188 0.000 1.133 6 I CA 2.027 63.260 61.300 -0.111 0.000 1.413 6 I CB -0.046 37.818 38.000 -0.226 0.000 1.073 6 I HN 0.255 nan 8.210 nan 0.000 0.424 7 D N 0.314 120.582 120.400 -0.219 0.000 2.149 7 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 7 D C 2.161 178.463 176.300 0.002 0.000 0.972 7 D CA 1.052 54.950 54.000 -0.170 0.000 0.835 7 D CB -0.032 40.675 40.800 -0.154 0.000 0.966 7 D HN 0.365 nan 8.370 nan 0.000 0.476 8 K N 0.139 120.540 120.400 0.002 0.000 2.063 8 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 8 K C 2.124 178.767 176.600 0.072 0.000 1.048 8 K CA 0.752 57.058 56.287 0.033 0.000 0.928 8 K CB -0.189 32.322 32.500 0.017 0.000 0.713 8 K HN 0.146 nan 8.250 nan 0.000 0.442 9 L N 0.072 121.350 121.223 0.092 0.000 2.027 9 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 9 L C 2.357 179.332 176.870 0.175 0.000 1.074 9 L CA 1.345 56.254 54.840 0.116 0.000 0.745 9 L CB -0.387 41.747 42.059 0.126 0.000 0.898 9 L HN 0.098 nan 8.230 nan 0.000 0.433 10 F N -0.170 119.753 119.950 -0.046 0.000 2.154 10 F HA -0.244 4.283 4.527 0.000 0.000 0.301 10 F C 2.357 178.139 175.800 -0.030 0.000 1.087 10 F CA 0.949 58.917 58.000 -0.054 0.000 1.274 10 F CB -0.476 38.491 39.000 -0.054 0.000 1.009 10 F HN 0.146 nan 8.300 nan 0.000 0.485 11 G N -0.864 108.046 108.800 0.183 0.000 2.511 11 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.217 11 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.217 11 G C 1.513 176.469 174.900 0.094 0.000 1.133 11 G CA 0.179 45.344 45.100 0.110 0.000 0.792 11 G HN 0.243 nan 8.290 nan 0.000 0.539 12 M N 0.305 119.964 119.600 0.099 0.000 2.476 12 M HA 0.101 4.581 4.480 -0.000 0.000 0.262 12 M C 0.167 176.588 176.300 0.202 0.000 1.079 12 M CA 0.529 55.907 55.300 0.129 0.000 1.104 12 M CB 0.213 32.881 32.600 0.114 0.000 1.409 12 M HN -0.073 nan 8.290 nan 0.000 0.467 13 V N 0.497 120.484 119.914 0.121 0.000 2.881 13 V HA 0.114 4.234 4.120 -0.000 0.000 0.316 13 V C 0.659 176.823 176.094 0.117 0.000 1.070 13 V CA -0.770 61.643 62.300 0.189 0.000 0.976 13 V CB 1.744 33.521 31.823 -0.077 0.000 1.038 13 V HN 0.275 nan 8.190 nan 0.000 0.446 14 D N 0.228 120.723 120.400 0.159 0.000 2.289 14 D HA -0.005 4.635 4.640 -0.000 0.000 0.207 14 D C 0.396 176.708 176.300 0.019 0.000 0.966 14 D CA 0.463 54.510 54.000 0.077 0.000 0.868 14 D CB 0.470 41.320 40.800 0.084 0.000 0.943 14 D HN 0.407 nan 8.370 nan 0.000 0.514 15 S N -0.589 115.102 115.700 -0.016 0.000 2.546 15 S HA 0.184 4.654 4.470 -0.000 0.000 0.272 15 S C 0.406 174.852 174.600 -0.256 0.000 1.140 15 S CA -0.934 57.211 58.200 -0.092 0.000 0.920 15 S CB 3.182 66.388 63.200 0.009 0.000 1.083 15 S HN -0.041 nan 8.310 nan 0.000 0.476 16 K N 1.121 121.226 120.400 -0.491 0.000 2.015 16 K HA -0.218 4.101 4.320 -0.000 0.000 0.220 16 K C 0.968 177.179 176.600 -0.648 0.000 1.055 16 K CA 2.163 57.952 56.287 -0.829 0.000 0.951 16 K CB -0.388 31.441 32.500 -1.118 0.000 0.725 16 K HN 0.712 nan 8.250 nan 0.000 0.449 17 Y N 0.252 120.438 120.300 -0.191 0.000 2.483 17 Y HA -0.130 4.420 4.550 -0.001 0.000 0.291 17 Y C 2.365 178.194 175.900 -0.118 0.000 1.143 17 Y CA 1.228 59.250 58.100 -0.130 0.000 1.289 17 Y CB -0.386 38.026 38.460 -0.079 0.000 0.983 17 Y HN 0.181 nan 8.280 nan 0.000 0.556 18 R N 0.287 120.765 120.500 -0.037 0.000 2.075 18 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 18 R C 2.107 178.293 176.300 -0.189 0.000 1.114 18 R CA 0.865 56.936 56.100 -0.049 0.000 0.972 18 R CB -0.452 29.857 30.300 0.015 0.000 0.869 18 R HN 0.355 nan 8.270 nan 0.000 0.437 19 L N 1.103 122.156 121.223 -0.283 0.000 2.042 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 19 L C 1.746 178.492 176.870 -0.206 0.000 1.076 19 L CA 2.271 56.912 54.840 -0.331 0.000 0.749 19 L CB -0.773 41.105 42.059 -0.301 0.000 0.893 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 T N -1.084 113.386 114.554 -0.141 0.000 2.684 20 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 20 T C 1.958 176.631 174.700 -0.044 0.000 1.036 20 T CA 1.789 63.853 62.100 -0.060 0.000 1.148 20 T CB -0.763 68.102 68.868 -0.005 0.000 0.863 20 T HN 0.258 nan 8.240 nan 0.000 0.436 21 V N 1.417 121.307 119.914 -0.041 0.000 2.343 21 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 21 V C 2.729 178.798 176.094 -0.041 0.000 1.051 21 V CA 1.257 63.544 62.300 -0.022 0.000 1.036 21 V CB -1.008 30.815 31.823 0.000 0.000 0.654 21 V HN 0.319 nan 8.190 nan 0.000 0.451 22 V N -0.031 119.822 119.914 -0.101 0.000 2.233 22 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 22 V C 2.473 178.521 176.094 -0.076 0.000 1.050 22 V CA 2.173 64.402 62.300 -0.119 0.000 1.010 22 V CB -0.670 30.959 31.823 -0.323 0.000 0.637 22 V HN 0.399 nan 8.190 nan 0.000 0.444 23 V N 0.431 120.293 119.914 -0.085 0.000 2.282 23 V HA -0.333 3.786 4.120 -0.000 0.000 0.249 23 V C 2.718 178.802 176.094 -0.017 0.000 1.057 23 V CA 2.298 64.574 62.300 -0.040 0.000 1.032 23 V CB -1.381 30.426 31.823 -0.026 0.000 0.645 23 V HN 0.579 nan 8.190 nan 0.000 0.447 24 A N -0.074 122.737 122.820 -0.016 0.000 1.851 24 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 24 A C 2.286 179.864 177.584 -0.010 0.000 1.195 24 A CA 2.199 54.232 52.037 -0.006 0.000 0.622 24 A CB -0.530 18.469 19.000 -0.002 0.000 0.831 24 A HN 0.561 nan 8.150 nan 0.000 0.444 25 K N -1.029 119.366 120.400 -0.007 0.000 2.147 25 K HA -0.175 4.144 4.320 -0.000 0.000 0.205 25 K C 2.278 178.877 176.600 -0.003 0.000 1.049 25 K CA 1.496 57.784 56.287 0.001 0.000 0.936 25 K CB -0.128 32.381 32.500 0.015 0.000 0.722 25 K HN 0.342 nan 8.250 nan 0.000 0.446 26 R N 1.441 121.936 120.500 -0.009 0.000 2.075 26 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 26 R C 1.969 178.235 176.300 -0.057 0.000 1.126 26 R CA 1.670 57.758 56.100 -0.019 0.000 0.963 26 R CB -0.682 29.610 30.300 -0.013 0.000 0.858 26 R HN 0.156 nan 8.270 nan 0.000 0.435 27 A N 0.534 123.324 122.820 -0.050 0.000 1.972 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 27 A C 2.043 179.570 177.584 -0.095 0.000 1.169 27 A CA 1.464 53.455 52.037 -0.076 0.000 0.635 27 A CB -0.462 18.527 19.000 -0.019 0.000 0.810 27 A HN 0.532 nan 8.150 nan 0.000 0.446 28 Q N -0.515 119.248 119.800 -0.063 0.000 2.020 28 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 28 Q C 2.285 178.213 176.000 -0.119 0.000 0.982 28 Q CA 1.791 57.551 55.803 -0.071 0.000 0.838 28 Q CB -0.311 28.399 28.738 -0.047 0.000 0.899 28 Q HN 0.784 nan 8.270 nan 0.000 0.423 29 Q N 0.318 120.068 119.800 -0.083 0.000 2.170 29 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 29 Q C 2.189 178.143 176.000 -0.076 0.000 0.976 29 Q CA 0.663 56.439 55.803 -0.046 0.000 0.858 29 Q CB -0.134 28.719 28.738 0.191 0.000 0.907 29 Q HN 0.243 nan 8.270 nan 0.000 0.433 30 L N 0.477 121.578 121.223 -0.203 0.000 2.043 30 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 30 L C 1.993 178.585 176.870 -0.463 0.000 1.075 30 L CA 1.612 56.181 54.840 -0.452 0.000 0.752 30 L CB -0.189 41.473 42.059 -0.661 0.000 0.891 30 L HN 0.185 nan 8.230 nan 0.000 0.432 31 L N -2.197 118.872 121.223 -0.257 0.000 2.084 31 L HA -0.051 4.289 4.340 -0.000 0.000 0.202 31 L C 2.578 179.405 176.870 -0.072 0.000 1.074 31 L CA 0.717 55.523 54.840 -0.057 0.000 0.757 31 L CB -0.700 41.364 42.059 0.007 0.000 0.918 31 L HN 0.041 nan 8.230 nan 0.000 0.444 32 R N 0.048 120.447 120.500 -0.168 0.000 2.148 32 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 32 R C 2.368 178.550 176.300 -0.196 0.000 1.120 32 R CA 1.995 57.950 56.100 -0.241 0.000 0.902 32 R CB -0.451 29.584 30.300 -0.440 0.000 0.839 32 R HN 0.416 nan 8.270 nan 0.000 0.431 33 H N -0.555 118.504 119.070 -0.019 0.000 2.568 33 H HA 0.147 4.703 4.556 -0.001 0.000 0.281 33 H C 0.663 176.000 175.328 0.015 0.000 1.028 33 H CA 0.933 56.991 56.048 0.016 0.000 1.199 33 H CB -0.339 29.449 29.762 0.044 0.000 1.352 33 H HN 0.537 nan 8.280 nan 0.000 0.605 34 G N 0.001 108.840 108.800 0.065 0.000 2.697 34 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.684 34 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.684 34 G C -0.323 174.580 174.900 0.006 0.000 1.274 34 G CA -0.537 44.598 45.100 0.059 0.000 0.806 34 G HN 0.184 nan 8.290 nan 0.000 0.644 35 F N 0.809 120.680 119.950 -0.130 0.000 2.748 35 F HA 0.188 4.715 4.527 0.000 0.000 0.299 35 F C 2.342 177.979 175.800 -0.271 0.000 1.154 35 F CA 0.885 58.739 58.000 -0.244 0.000 1.446 35 F CB 0.361 39.191 39.000 -0.283 0.000 1.112 35 F HN 0.327 nan 8.300 nan 0.000 0.584 36 K N 0.147 120.528 120.400 -0.032 0.000 2.487 36 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 36 K C -0.085 176.402 176.600 -0.189 0.000 1.027 36 K CA 0.171 56.430 56.287 -0.046 0.000 1.054 36 K CB -0.641 31.881 32.500 0.036 0.000 0.824 36 K HN 0.167 nan 8.250 nan 0.000 0.510 37 N N 2.280 120.766 118.700 -0.358 0.000 3.027 37 N HA -0.031 4.709 4.740 -0.000 0.000 0.309 37 N C -0.202 175.075 175.510 -0.389 0.000 1.222 37 N CA 0.219 52.898 53.050 -0.619 0.000 1.187 37 N CB 0.093 38.201 38.487 -0.632 0.000 1.458 37 N HN 0.170 nan 8.380 nan 0.000 0.535 38 T N -3.960 110.467 114.554 -0.211 0.000 2.916 38 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 38 T C 0.673 175.380 174.700 0.012 0.000 1.064 38 T CA -0.884 61.200 62.100 -0.028 0.000 1.011 38 T CB 1.539 70.525 68.868 0.197 0.000 1.152 38 T HN -0.026 nan 8.240 nan 0.000 0.510 39 V N -0.414 119.531 119.914 0.051 0.000 3.319 39 V HA 0.475 4.595 4.120 -0.000 0.000 0.317 39 V C 0.005 176.126 176.094 0.046 0.000 1.411 39 V CA -0.140 62.187 62.300 0.044 0.000 1.112 39 V CB -0.852 30.994 31.823 0.037 0.000 1.031 39 V HN 0.846 nan 8.190 nan 0.000 0.448 40 L N -1.261 119.996 121.223 0.057 0.000 2.567 40 L HA 0.520 4.860 4.340 -0.000 0.000 0.294 40 L C 0.950 177.819 176.870 -0.002 0.000 1.365 40 L CA 0.253 55.106 54.840 0.020 0.000 0.669 40 L CB -0.403 41.659 42.059 0.005 0.000 0.989 40 L HN 0.165 nan 8.230 nan 0.000 0.519 41 E N -0.216 119.995 120.200 0.019 0.000 2.086 41 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 41 E C -1.304 175.226 176.600 -0.116 0.000 0.975 41 E CA 0.562 56.950 56.400 -0.020 0.000 0.813 41 E CB -1.260 28.480 29.700 0.066 0.000 0.768 41 E HN 0.415 nan 8.360 nan 0.000 0.457 42 P HA -0.303 nan 4.420 nan 0.000 0.234 42 P C 1.355 178.581 177.300 -0.124 0.000 0.905 42 P CA 2.537 65.582 63.100 -0.093 0.000 1.088 42 P CB -0.295 31.377 31.700 -0.047 0.000 0.681 43 E N 0.634 120.790 120.200 -0.074 0.000 1.993 43 E HA -0.149 4.200 4.350 -0.000 0.000 0.198 43 E C 0.130 176.703 176.600 -0.044 0.000 0.999 43 E CA 1.289 57.658 56.400 -0.052 0.000 0.850 43 E CB -0.871 28.812 29.700 -0.027 0.000 0.796 43 E HN 0.436 nan 8.360 nan 0.000 0.482 44 E N 1.200 121.379 120.200 -0.034 0.000 2.109 44 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 44 E C -0.330 176.244 176.600 -0.043 0.000 0.954 44 E CA -0.313 56.078 56.400 -0.016 0.000 0.779 44 E CB 1.974 31.668 29.700 -0.011 0.000 1.093 44 E HN 0.131 nan 8.360 nan 0.000 0.401 45 R N 3.214 123.703 120.500 -0.019 0.000 2.885 45 R HA 0.454 4.794 4.340 -0.000 0.000 0.260 45 R C -2.724 173.536 176.300 -0.067 0.000 1.107 45 R CA -2.321 53.720 56.100 -0.098 0.000 0.978 45 R CB 1.459 31.661 30.300 -0.163 0.000 1.227 45 R HN 0.226 nan 8.270 nan 0.000 0.473 46 P HA 0.077 nan 4.420 nan 0.000 0.266 46 P C -1.319 175.917 177.300 -0.106 0.000 1.195 46 P CA 0.517 63.401 63.100 -0.362 0.000 0.768 46 P CB 0.493 31.594 31.700 -0.999 0.000 0.838 47 K N 2.220 122.530 120.400 -0.150 0.000 2.542 47 K HA 0.542 4.862 4.320 -0.000 0.000 0.259 47 K C -0.902 175.586 176.600 -0.187 0.000 0.932 47 K CA -0.761 55.356 56.287 -0.284 0.000 0.820 47 K CB 2.374 34.681 32.500 -0.321 0.000 1.345 47 K HN 0.366 nan 8.250 nan 0.000 0.432 48 M N 0.986 120.461 119.600 -0.208 0.000 2.852 48 M HA 0.232 4.712 4.480 -0.000 0.000 0.301 48 M C -0.681 175.537 176.300 -0.137 0.000 1.229 48 M CA -0.454 54.770 55.300 -0.126 0.000 0.832 48 M CB 2.080 34.631 32.600 -0.083 0.000 1.726 48 M HN 0.653 nan 8.290 nan 0.000 0.497 49 Q N -0.737 119.009 119.800 -0.091 0.000 2.112 49 Q HA 0.219 4.559 4.340 -0.000 0.000 0.222 49 Q C 0.790 176.752 176.000 -0.063 0.000 0.798 49 Q CA 0.060 55.814 55.803 -0.083 0.000 1.060 49 Q CB 0.544 29.244 28.738 -0.064 0.000 1.184 49 Q HN 0.736 nan 8.270 nan 0.000 0.475 50 T N 0.083 114.603 114.554 -0.057 0.000 3.007 50 T HA 0.112 4.462 4.350 -0.000 0.000 0.270 50 T C 0.466 175.140 174.700 -0.043 0.000 1.107 50 T CA 0.975 63.050 62.100 -0.042 0.000 1.118 50 T CB 0.187 69.034 68.868 -0.035 0.000 0.889 50 T HN 0.206 nan 8.240 nan 0.000 0.506 51 L N -1.015 120.172 121.223 -0.060 0.000 3.042 51 L HA 0.265 4.605 4.340 -0.000 0.000 0.282 51 L C -0.751 176.049 176.870 -0.116 0.000 1.032 51 L CA -0.718 54.083 54.840 -0.064 0.000 1.001 51 L CB 1.408 43.441 42.059 -0.044 0.000 1.587 51 L HN -0.402 nan 8.230 nan 0.000 0.368 52 E N 0.288 120.398 120.200 -0.150 0.000 2.403 52 E HA 0.119 4.469 4.350 -0.000 0.000 0.188 52 E C 1.275 177.584 176.600 -0.484 0.000 1.056 52 E CA 0.584 56.785 56.400 -0.332 0.000 0.892 52 E CB 0.439 29.934 29.700 -0.341 0.000 1.049 52 E HN 0.790 nan 8.360 nan 0.000 0.465 53 G N 1.237 109.902 108.800 -0.224 0.000 2.621 53 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.215 53 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.215 53 G C 1.373 176.213 174.900 -0.101 0.000 1.127 53 G CA 0.174 45.202 45.100 -0.120 0.000 0.747 53 G HN 0.334 nan 8.290 nan 0.000 0.561 54 L N -0.805 120.302 121.223 -0.194 0.000 2.456 54 L HA 0.183 4.523 4.340 -0.000 0.000 0.224 54 L C 2.119 179.150 176.870 0.269 0.000 1.148 54 L CA 0.304 55.143 54.840 -0.001 0.000 0.825 54 L CB -0.192 41.850 42.059 -0.029 0.000 0.937 54 L HN 0.337 nan 8.230 nan 0.000 0.450 55 F N -0.075 119.987 119.950 0.186 0.000 2.449 55 F HA -0.231 4.295 4.527 -0.000 0.000 0.299 55 F C 1.565 177.564 175.800 0.333 0.000 1.092 55 F CA 0.358 58.530 58.000 0.286 0.000 1.446 55 F CB 0.007 39.098 39.000 0.153 0.000 1.084 55 F HN 0.356 nan 8.300 nan 0.000 0.567 56 D N -0.687 119.894 120.400 0.302 0.000 3.012 56 D HA 0.018 4.658 4.640 -0.000 0.000 0.284 56 D C 0.083 176.129 176.300 -0.422 0.000 1.259 56 D CA 0.813 54.834 54.000 0.036 0.000 1.036 56 D CB -0.082 40.718 40.800 0.000 0.000 1.167 56 D HN 0.059 nan 8.370 nan 0.000 0.429 57 D N -1.044 119.062 120.400 -0.490 0.000 3.118 57 D HA 0.189 4.829 4.640 -0.000 0.000 0.352 57 D C -2.049 173.948 176.300 -0.505 0.000 1.498 57 D CA -0.453 52.927 54.000 -1.034 0.000 0.759 57 D CB 1.491 41.846 40.800 -0.741 0.000 1.251 57 D HN 0.027 nan 8.370 nan 0.000 0.504 58 P HA 0.008 nan 4.420 nan 0.000 0.196 58 P C -0.208 177.126 177.300 0.056 0.000 1.130 58 P CA 0.317 63.405 63.100 -0.019 0.000 0.860 58 P CB 0.402 32.147 31.700 0.075 0.000 0.705 59 N N -0.913 117.916 118.700 0.215 0.000 2.419 59 N HA 0.310 5.050 4.740 -0.000 0.000 0.277 59 N C 0.562 176.320 175.510 0.413 0.000 1.006 59 N CA -0.198 52.999 53.050 0.246 0.000 0.923 59 N CB 1.687 40.292 38.487 0.197 0.000 1.140 59 N HN 0.003 nan 8.380 nan 0.000 0.488 60 A N 2.908 125.915 122.820 0.311 0.000 1.835 60 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 60 A C 2.087 179.771 177.584 0.167 0.000 1.199 60 A CA 1.978 54.138 52.037 0.205 0.000 0.615 60 A CB -1.111 17.951 19.000 0.103 0.000 0.838 60 A HN 0.611 nan 8.150 nan 0.000 0.444 61 V N -2.296 117.702 119.914 0.139 0.000 2.594 61 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 61 V C 2.083 178.285 176.094 0.179 0.000 1.069 61 V CA 2.747 65.119 62.300 0.119 0.000 1.082 61 V CB -1.984 29.886 31.823 0.080 0.000 0.680 61 V HN 0.449 nan 8.190 nan 0.000 0.469 62 T N -0.493 114.207 114.554 0.244 0.000 2.778 62 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 62 T C 1.323 176.162 174.700 0.231 0.000 1.050 62 T CA 2.395 64.627 62.100 0.219 0.000 1.137 62 T CB -0.419 68.588 68.868 0.232 0.000 0.860 62 T HN 0.769 nan 8.240 nan 0.000 0.468 63 W N 1.200 122.537 121.300 0.061 0.000 2.444 63 W HA 0.316 4.976 4.660 -0.000 0.000 0.308 63 W C 2.821 179.336 176.519 -0.007 0.000 1.183 63 W CA 0.202 57.569 57.345 0.036 0.000 1.340 63 W CB -1.332 28.137 29.460 0.014 0.000 1.138 63 W HN 0.167 nan 8.180 nan 0.000 0.510 64 A N 0.483 123.444 122.820 0.235 0.000 1.915 64 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 64 A C 1.934 179.563 177.584 0.074 0.000 1.198 64 A CA 2.995 55.093 52.037 0.101 0.000 0.647 64 A CB -1.031 17.999 19.000 0.050 0.000 0.825 64 A HN 0.332 nan 8.150 nan 0.000 0.456 65 M N -1.404 118.241 119.600 0.074 0.000 2.132 65 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 65 M C 2.231 178.552 176.300 0.036 0.000 1.065 65 M CA 2.026 57.353 55.300 0.045 0.000 1.122 65 M CB -0.293 32.335 32.600 0.046 0.000 1.365 65 M HN 0.400 nan 8.290 nan 0.000 0.411 66 K N 0.477 120.899 120.400 0.037 0.000 2.209 66 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 66 K C 1.604 178.211 176.600 0.012 0.000 1.048 66 K CA 1.284 57.571 56.287 0.000 0.000 0.940 66 K CB 0.170 32.634 32.500 -0.059 0.000 0.729 66 K HN 0.383 nan 8.250 nan 0.000 0.451 67 E N -0.216 120.011 120.200 0.044 0.000 2.075 67 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 67 E C 1.751 178.375 176.600 0.039 0.000 0.969 67 E CA 0.472 56.900 56.400 0.047 0.000 0.815 67 E CB 0.086 29.828 29.700 0.070 0.000 0.776 67 E HN 0.083 nan 8.360 nan 0.000 0.457 68 L N 0.898 122.143 121.223 0.037 0.000 2.187 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 68 L C 2.086 178.976 176.870 0.034 0.000 1.100 68 L CA 1.172 56.031 54.840 0.032 0.000 0.765 68 L CB -0.212 41.848 42.059 0.001 0.000 0.904 68 L HN 0.143 nan 8.230 nan 0.000 0.437 69 L N -1.490 119.749 121.223 0.027 0.000 2.201 69 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 69 L C 1.030 177.916 176.870 0.026 0.000 1.105 69 L CA 0.579 55.434 54.840 0.025 0.000 0.775 69 L CB -0.451 41.617 42.059 0.014 0.000 0.913 69 L HN 0.192 nan 8.230 nan 0.000 0.440 70 T N -1.443 113.127 114.554 0.026 0.000 2.847 70 T HA 0.286 4.636 4.350 -0.000 0.000 0.279 70 T C 0.859 175.581 174.700 0.038 0.000 0.984 70 T CA -0.079 62.036 62.100 0.026 0.000 0.988 70 T CB 1.351 70.232 68.868 0.021 0.000 1.040 70 T HN 0.207 nan 8.240 nan 0.000 0.528 71 G N 0.343 109.164 108.800 0.035 0.000 3.678 71 G HA2 0.101 4.061 3.960 -0.000 0.000 0.287 71 G HA3 0.101 4.061 3.960 -0.000 0.000 0.287 71 G C 1.175 176.100 174.900 0.042 0.000 1.280 71 G CA -0.487 44.639 45.100 0.043 0.000 1.118 71 G HN 0.442 nan 8.290 nan 0.000 0.563 72 R N -0.548 119.978 120.500 0.043 0.000 2.087 72 R HA 0.166 4.505 4.340 -0.000 0.000 0.216 72 R C 0.431 176.761 176.300 0.050 0.000 1.114 72 R CA -0.017 56.108 56.100 0.041 0.000 1.002 72 R CB -0.560 29.762 30.300 0.038 0.000 0.903 72 R HN 0.254 nan 8.270 nan 0.000 0.445 73 L N 1.015 122.275 121.223 0.061 0.000 2.466 73 L HA 0.185 4.525 4.340 -0.000 0.000 0.257 73 L C 0.091 177.021 176.870 0.101 0.000 1.189 73 L CA -0.107 54.778 54.840 0.075 0.000 0.813 73 L CB 0.730 42.835 42.059 0.077 0.000 1.118 73 L HN -0.213 nan 8.230 nan 0.000 0.471 74 V N 1.246 121.225 119.914 0.107 0.000 2.623 74 V HA 0.442 4.561 4.120 -0.000 0.000 0.304 74 V C -0.895 175.293 176.094 0.158 0.000 1.054 74 V CA -0.570 61.791 62.300 0.101 0.000 0.882 74 V CB 1.430 33.272 31.823 0.033 0.000 1.002 74 V HN 0.548 nan 8.190 nan 0.000 0.424 75 F N 2.675 122.630 119.950 0.008 0.000 2.493 75 F HA 1.006 5.533 4.527 -0.000 0.000 0.329 75 F C 0.113 175.916 175.800 0.005 0.000 1.126 75 F CA -0.439 57.565 58.000 0.007 0.000 0.937 75 F CB 1.810 40.813 39.000 0.006 0.000 1.146 75 F HN 0.641 nan 8.300 nan 0.000 0.442 76 G N 2.977 111.739 108.800 -0.063 0.000 2.725 76 G HA2 0.255 4.215 3.960 -0.000 0.000 0.288 76 G HA3 0.255 4.215 3.960 -0.000 0.000 0.288 76 G C -0.467 174.428 174.900 -0.009 0.000 1.399 76 G CA -0.599 44.408 45.100 -0.154 0.000 0.859 76 G HN 0.648 nan 8.290 nan 0.000 0.479 77 E N -0.397 119.788 120.200 -0.025 0.000 2.106 77 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 77 E C -0.117 176.492 176.600 0.015 0.000 0.984 77 E CA 0.778 57.188 56.400 0.015 0.000 0.806 77 E CB 0.166 29.868 29.700 0.003 0.000 0.750 77 E HN 0.368 nan 8.360 nan 0.000 0.458 78 N N 0.348 119.046 118.700 -0.003 0.000 2.751 78 N HA 0.029 4.769 4.740 -0.000 0.000 0.238 78 N C 0.058 175.563 175.510 -0.008 0.000 1.351 78 N CA -0.051 53.000 53.050 0.001 0.000 0.751 78 N CB 0.720 39.207 38.487 0.001 0.000 1.342 78 N HN 0.051 nan 8.380 nan 0.000 0.540 79 L N 1.973 123.194 121.223 -0.003 0.000 2.071 79 L HA 0.397 4.737 4.340 -0.000 0.000 0.201 79 L C -0.028 176.841 176.870 -0.001 0.000 1.076 79 L CA 1.572 56.408 54.840 -0.008 0.000 0.755 79 L CB 0.212 42.270 42.059 -0.002 0.000 0.915 79 L HN 0.153 nan 8.230 nan 0.000 0.445 80 V N 0.638 120.557 119.914 0.008 0.000 2.531 80 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 80 V C -2.224 173.876 176.094 0.011 0.000 1.034 80 V CA -1.571 60.734 62.300 0.008 0.000 0.865 80 V CB 1.402 33.231 31.823 0.010 0.000 0.995 80 V HN 0.156 nan 8.190 nan 0.000 0.424 81 P HA -0.045 nan 4.420 nan 0.000 0.255 81 P C 0.940 178.248 177.300 0.013 0.000 1.151 81 P CA 0.399 63.504 63.100 0.008 0.000 0.767 81 P CB 0.379 32.082 31.700 0.005 0.000 0.736 82 E N 2.915 123.124 120.200 0.016 0.000 2.246 82 E HA -0.343 4.006 4.350 -0.000 0.000 0.232 82 E C 1.280 177.894 176.600 0.023 0.000 1.087 82 E CA 2.279 58.691 56.400 0.020 0.000 0.964 82 E CB -0.782 28.928 29.700 0.017 0.000 0.827 82 E HN 0.583 nan 8.360 nan 0.000 0.476 83 D N 0.136 120.547 120.400 0.019 0.000 2.262 83 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 83 D C 1.989 178.301 176.300 0.019 0.000 0.964 83 D CA 0.672 54.685 54.000 0.020 0.000 0.875 83 D CB -0.160 40.649 40.800 0.015 0.000 0.996 83 D HN 0.066 nan 8.370 nan 0.000 0.497 84 R N 0.062 120.570 120.500 0.013 0.000 2.241 84 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 84 R C 2.312 178.617 176.300 0.007 0.000 1.101 84 R CA 0.562 56.666 56.100 0.008 0.000 0.995 84 R CB -0.246 30.055 30.300 0.003 0.000 0.870 84 R HN 0.300 nan 8.270 nan 0.000 0.463 85 L N 1.033 122.265 121.223 0.015 0.000 2.044 85 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 85 L C 2.615 179.496 176.870 0.019 0.000 1.075 85 L CA 1.539 56.387 54.840 0.013 0.000 0.747 85 L CB -0.354 41.720 42.059 0.025 0.000 0.903 85 L HN 0.244 nan 8.230 nan 0.000 0.435 86 Q N -0.072 119.759 119.800 0.052 0.000 2.226 86 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 86 Q C 2.002 178.041 176.000 0.064 0.000 0.975 86 Q CA 1.811 57.672 55.803 0.097 0.000 0.866 86 Q CB -0.337 28.464 28.738 0.105 0.000 0.915 86 Q HN 0.554 nan 8.270 nan 0.000 0.440 87 K N 0.788 121.206 120.400 0.031 0.000 2.007 87 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 87 K C 2.023 178.619 176.600 -0.007 0.000 1.047 87 K CA 1.428 57.725 56.287 0.016 0.000 0.937 87 K CB 0.172 32.677 32.500 0.008 0.000 0.718 87 K HN 0.266 nan 8.250 nan 0.000 0.438 88 E N 0.178 120.364 120.200 -0.024 0.000 2.204 88 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 88 E C 1.965 178.510 176.600 -0.090 0.000 0.989 88 E CA 0.933 57.301 56.400 -0.054 0.000 0.824 88 E CB -0.083 29.586 29.700 -0.051 0.000 0.756 88 E HN 0.273 nan 8.360 nan 0.000 0.477 89 M N 1.181 120.730 119.600 -0.084 0.000 2.132 89 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 89 M C 1.708 177.978 176.300 -0.049 0.000 1.065 89 M CA 1.569 56.789 55.300 -0.133 0.000 1.122 89 M CB 0.063 32.424 32.600 -0.398 0.000 1.365 89 M HN -0.013 nan 8.290 nan 0.000 0.411 90 E N -1.111 119.104 120.200 0.025 0.000 2.204 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 90 E C 2.070 178.678 176.600 0.014 0.000 0.989 90 E CA 0.560 57.008 56.400 0.079 0.000 0.824 90 E CB -0.287 29.466 29.700 0.089 0.000 0.756 90 E HN 0.375 nan 8.360 nan 0.000 0.477 91 R N 1.045 121.523 120.500 -0.037 0.000 2.115 91 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 91 R C 1.776 178.003 176.300 -0.122 0.000 1.100 91 R CA 0.966 57.028 56.100 -0.063 0.000 0.980 91 R CB 0.060 30.319 30.300 -0.067 0.000 0.875 91 R HN 0.245 nan 8.270 nan 0.000 0.445 92 L N -0.829 120.250 121.223 -0.240 0.000 2.590 92 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 92 L C -0.003 176.570 176.870 -0.494 0.000 1.099 92 L CA -0.006 54.572 54.840 -0.435 0.000 0.872 92 L CB 0.305 41.958 42.059 -0.677 0.000 1.088 92 L HN 0.018 nan 8.230 nan 0.000 0.479 93 Y N -0.093 120.195 120.300 -0.019 0.000 2.356 93 Y HA 0.274 4.824 4.550 -0.000 0.000 0.334 93 Y C -1.482 174.432 175.900 0.024 0.000 0.958 93 Y CA -1.874 56.227 58.100 0.000 0.000 1.196 93 Y CB 1.236 39.687 38.460 -0.015 0.000 1.137 93 Y HN -0.191 nan 8.280 nan 0.000 0.485 94 P HA -0.160 nan 4.420 nan 0.000 0.221 94 P C 1.156 178.503 177.300 0.079 0.000 1.145 94 P CA 1.100 64.259 63.100 0.099 0.000 0.795 94 P CB 0.375 32.130 31.700 0.093 0.000 0.775 95 V N -1.709 118.257 119.914 0.086 0.000 2.878 95 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 95 V C 0.582 176.707 176.094 0.052 0.000 1.075 95 V CA 0.428 62.767 62.300 0.066 0.000 1.096 95 V CB -1.044 30.822 31.823 0.072 0.000 0.724 95 V HN 0.246 nan 8.190 nan 0.000 0.467 96 E N 0.000 120.234 120.200 0.057 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 96 E CA 0.000 56.425 56.400 0.042 0.000 0.976 96 E CB 0.000 29.720 29.700 0.033 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440