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 3hgx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FAASEAAIPA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYWRQTRG 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.845 122.246 120.400 0.002 0.000 2.123 2 K HA 0.775 5.097 4.320 0.003 0.000 0.259 2 K C -0.012 176.589 176.600 0.002 0.000 0.960 2 K CA -0.847 55.441 56.287 0.002 0.000 0.872 2 K CB 1.427 33.928 32.500 0.002 0.000 1.079 2 K HN 0.744 nan 8.250 nan 0.000 0.440 3 T N -0.675 113.880 114.554 0.002 0.000 2.795 3 T HA 0.036 4.388 4.350 0.003 0.000 0.314 3 T C -1.797 172.905 174.700 0.002 0.000 1.069 3 T CA -1.249 60.852 62.100 0.002 0.000 1.071 3 T CB 0.272 69.141 68.868 0.002 0.000 0.988 3 T HN 0.258 nan 8.240 nan 0.000 0.543 4 P HA -0.178 nan 4.420 nan 0.000 0.215 4 P C 1.575 178.877 177.300 0.002 0.000 1.157 4 P CA 1.474 64.576 63.100 0.003 0.000 0.874 4 P CB -0.028 31.674 31.700 0.004 0.000 0.790 5 E N -0.276 119.925 120.200 0.002 0.000 2.150 5 E HA -0.201 4.151 4.350 0.003 0.000 0.193 5 E C 0.798 177.398 176.600 0.001 0.000 0.985 5 E CA 1.235 57.636 56.400 0.001 0.000 0.814 5 E CB -0.556 29.145 29.700 0.001 0.000 0.752 5 E HN 0.169 nan 8.360 nan 0.000 0.466 6 D N 0.340 120.741 120.400 0.001 0.000 2.355 6 D HA 0.036 4.677 4.640 0.003 0.000 0.218 6 D C 0.060 176.361 176.300 0.001 0.000 1.004 6 D CA 0.116 54.117 54.000 0.001 0.000 0.880 6 D CB -0.232 40.568 40.800 0.001 0.000 0.911 6 D HN 0.129 nan 8.370 nan 0.000 0.528 7 C N 1.325 120.625 119.300 0.001 0.000 2.648 7 C HA 0.142 4.604 4.460 0.003 0.000 0.419 7 C C 2.057 177.047 174.990 0.000 0.000 1.352 7 C CA 0.091 59.109 59.018 0.001 0.000 1.816 7 C CB 0.241 27.982 27.740 0.001 0.000 2.598 7 C HN 0.386 nan 8.230 nan 0.000 0.598 8 T N -0.083 114.471 114.554 0.000 0.000 3.054 8 T HA 0.467 4.818 4.350 0.003 0.000 0.255 8 T C 0.564 175.264 174.700 -0.000 0.000 1.035 8 T CA 0.438 62.538 62.100 0.000 0.000 0.941 8 T CB 0.243 69.111 68.868 0.000 0.000 1.026 8 T HN 1.048 nan 8.240 nan 0.000 0.533 9 G N 0.041 108.841 108.800 -0.000 0.000 2.489 9 G HA2 0.463 4.424 3.960 0.003 0.000 0.305 9 G HA3 0.463 4.424 3.960 0.003 0.000 0.305 9 G C -0.139 174.761 174.900 -0.001 0.000 1.311 9 G CA -0.695 44.405 45.100 -0.001 0.000 0.813 9 G HN 0.130 nan 8.290 nan 0.000 0.480 10 L N 0.586 121.808 121.223 -0.001 0.000 2.217 10 L HA 0.052 4.394 4.340 0.003 0.000 0.211 10 L C 3.220 180.090 176.870 -0.001 0.000 1.107 10 L CA 1.494 56.333 54.840 -0.001 0.000 0.783 10 L CB -0.407 41.651 42.059 -0.002 0.000 0.919 10 L HN 0.685 nan 8.230 nan 0.000 0.442 11 A N 0.300 123.119 122.820 -0.000 0.000 1.908 11 A HA -0.257 4.065 4.320 0.003 0.000 0.218 11 A C 1.906 179.490 177.584 0.001 0.000 1.181 11 A CA 2.152 54.189 52.037 -0.000 0.000 0.627 11 A CB -0.499 18.501 19.000 0.000 0.000 0.818 11 A HN 0.334 nan 8.150 nan 0.000 0.445 12 D N -0.076 120.324 120.400 0.001 0.000 2.117 12 D HA -0.117 4.525 4.640 0.003 0.000 0.197 12 D C 1.919 178.219 176.300 0.001 0.000 0.987 12 D CA 0.925 54.925 54.000 0.001 0.000 0.829 12 D CB -0.288 40.512 40.800 0.001 0.000 0.961 12 D HN 0.324 nan 8.370 nan 0.000 0.460 13 I N 0.796 121.366 120.570 0.001 0.000 2.163 13 I HA -0.218 3.954 4.170 0.003 0.000 0.243 13 I C 2.248 178.366 176.117 0.002 0.000 1.085 13 I CA 1.246 62.547 61.300 0.001 0.000 1.347 13 I CB -0.645 37.355 38.000 0.000 0.000 1.044 13 I HN 0.014 nan 8.210 nan 0.000 0.408 14 R N 0.203 120.703 120.500 0.001 0.000 2.189 14 R HA -0.136 4.206 4.340 0.003 0.000 0.218 14 R C 2.111 178.412 176.300 0.002 0.000 1.074 14 R CA 0.692 56.792 56.100 0.001 0.000 0.991 14 R CB -0.186 30.114 30.300 0.000 0.000 0.883 14 R HN 0.440 nan 8.270 nan 0.000 0.457 15 E N 0.860 121.061 120.200 0.002 0.000 2.077 15 E HA -0.186 4.166 4.350 0.003 0.000 0.193 15 E C 1.783 178.385 176.600 0.004 0.000 0.989 15 E CA 1.267 57.669 56.400 0.003 0.000 0.800 15 E CB 0.022 29.723 29.700 0.002 0.000 0.746 15 E HN 0.372 nan 8.360 nan 0.000 0.452 16 A N 0.643 123.466 122.820 0.004 0.000 1.930 16 A HA -0.037 4.285 4.320 0.003 0.000 0.215 16 A C 2.095 179.683 177.584 0.007 0.000 1.176 16 A CA 0.727 52.767 52.037 0.005 0.000 0.632 16 A CB -0.366 18.637 19.000 0.005 0.000 0.819 16 A HN 0.293 nan 8.150 nan 0.000 0.445 17 I N -0.016 120.558 120.570 0.007 0.000 2.252 17 I HA -0.206 3.966 4.170 0.003 0.000 0.245 17 I C 1.746 177.868 176.117 0.008 0.000 1.102 17 I CA 1.235 62.540 61.300 0.008 0.000 1.385 17 I CB -0.372 37.632 38.000 0.007 0.000 1.064 17 I HN 0.210 nan 8.210 nan 0.000 0.414 18 D N 0.599 121.002 120.400 0.006 0.000 2.104 18 D HA -0.214 4.428 4.640 0.003 0.000 0.194 18 D C 2.185 178.489 176.300 0.007 0.000 0.994 18 D CA 1.127 55.130 54.000 0.005 0.000 0.830 18 D CB -0.267 40.535 40.800 0.004 0.000 0.959 18 D HN 0.087 nan 8.370 nan 0.000 0.452 19 R N 0.832 121.337 120.500 0.007 0.000 2.083 19 R HA -0.050 4.292 4.340 0.003 0.000 0.237 19 R C 2.303 178.609 176.300 0.011 0.000 1.137 19 R CA 1.023 57.128 56.100 0.008 0.000 0.951 19 R CB -0.880 29.424 30.300 0.007 0.000 0.851 19 R HN 0.201 nan 8.270 nan 0.000 0.434 20 I N 0.573 121.150 120.570 0.012 0.000 2.226 20 I HA -0.279 3.893 4.170 0.003 0.000 0.245 20 I C 1.516 177.643 176.117 0.017 0.000 1.100 20 I CA 1.694 63.003 61.300 0.015 0.000 1.374 20 I CB -0.349 37.661 38.000 0.018 0.000 1.057 20 I HN 0.208 nan 8.210 nan 0.000 0.413 21 D N 0.522 120.931 120.400 0.014 0.000 2.144 21 D HA -0.160 4.482 4.640 0.003 0.000 0.199 21 D C 2.183 178.489 176.300 0.010 0.000 0.984 21 D CA 0.997 55.004 54.000 0.012 0.000 0.834 21 D CB -0.200 40.604 40.800 0.008 0.000 0.955 21 D HN 0.273 nan 8.370 nan 0.000 0.465 22 L N 0.680 121.910 121.223 0.011 0.000 2.093 22 L HA -0.160 4.182 4.340 0.003 0.000 0.208 22 L C 1.443 178.324 176.870 0.018 0.000 1.085 22 L CA 1.358 56.206 54.840 0.012 0.000 0.755 22 L CB -0.064 42.002 42.059 0.011 0.000 0.904 22 L HN -0.093 nan 8.230 nan 0.000 0.435 23 D N 0.235 120.646 120.400 0.018 0.000 2.123 23 D HA -0.209 4.433 4.640 0.003 0.000 0.196 23 D C 2.193 178.510 176.300 0.028 0.000 0.992 23 D CA 1.399 55.413 54.000 0.022 0.000 0.833 23 D CB -0.118 40.694 40.800 0.019 0.000 0.954 23 D HN 0.374 nan 8.370 nan 0.000 0.455 24 I N 0.444 121.029 120.570 0.025 0.000 2.179 24 I HA -0.239 3.933 4.170 0.003 0.000 0.242 24 I C 2.398 178.532 176.117 0.028 0.000 1.088 24 I CA 0.675 61.991 61.300 0.026 0.000 1.357 24 I CB -0.224 37.786 38.000 0.017 0.000 1.051 24 I HN -0.103 nan 8.210 nan 0.000 0.409 25 V N 0.297 120.223 119.914 0.020 0.000 2.407 25 V HA -0.308 3.814 4.120 0.003 0.000 0.248 25 V C 2.384 178.506 176.094 0.047 0.000 1.055 25 V CA 1.797 64.112 62.300 0.024 0.000 1.049 25 V CB -0.842 30.987 31.823 0.009 0.000 0.662 25 V HN 0.481 nan 8.190 nan 0.000 0.455 26 Q N -0.236 119.590 119.800 0.043 0.000 2.079 26 Q HA -0.134 4.208 4.340 0.003 0.000 0.200 26 Q C 2.471 178.514 176.000 0.072 0.000 0.974 26 Q CA 1.679 57.514 55.803 0.053 0.000 0.840 26 Q CB -0.390 28.373 28.738 0.041 0.000 0.898 26 Q HN 0.685 nan 8.270 nan 0.000 0.430 27 A N 0.981 123.842 122.820 0.068 0.000 1.858 27 A HA -0.177 4.145 4.320 0.003 0.000 0.216 27 A C 2.085 179.737 177.584 0.113 0.000 1.190 27 A CA 1.158 53.243 52.037 0.080 0.000 0.617 27 A CB -0.821 18.215 19.000 0.062 0.000 0.827 27 A HN 0.294 nan 8.150 nan 0.000 0.443 28 L N -0.459 120.835 121.223 0.118 0.000 2.043 28 L HA -0.204 4.138 4.340 0.003 0.000 0.212 28 L C 2.826 179.862 176.870 0.275 0.000 1.075 28 L CA 1.222 56.184 54.840 0.204 0.000 0.752 28 L CB -0.923 41.248 42.059 0.186 0.000 0.891 28 L HN 0.510 nan 8.230 nan 0.000 0.432 29 G N -0.407 108.501 108.800 0.179 0.000 2.440 29 G HA2 -0.326 3.636 3.960 0.003 0.000 0.218 29 G HA3 -0.326 3.636 3.960 0.003 0.000 0.218 29 G C 1.736 176.736 174.900 0.166 0.000 1.154 29 G CA 0.812 46.007 45.100 0.159 0.000 0.767 29 G HN 0.175 nan 8.290 nan 0.000 0.552 30 R N 0.437 121.034 120.500 0.160 0.000 2.115 30 R HA 0.159 4.501 4.340 0.003 0.000 0.226 30 R C 2.473 178.936 176.300 0.272 0.000 1.100 30 R CA 1.022 57.228 56.100 0.176 0.000 0.980 30 R CB -0.651 29.757 30.300 0.179 0.000 0.875 30 R HN 0.347 nan 8.270 nan 0.000 0.445 31 R N -0.583 120.076 120.500 0.266 0.000 2.105 31 R HA -0.174 4.168 4.340 0.003 0.000 0.239 31 R C 1.847 178.362 176.300 0.359 0.000 1.135 31 R CA 1.955 58.207 56.100 0.253 0.000 0.967 31 R CB -0.251 30.069 30.300 0.034 0.000 0.861 31 R HN 0.179 nan 8.270 nan 0.000 0.442 32 M N 1.130 121.007 119.600 0.461 0.000 2.229 32 M HA -0.120 4.362 4.480 0.003 0.000 0.264 32 M C 0.992 177.366 176.300 0.125 0.000 1.063 32 M CA 1.663 57.194 55.300 0.384 0.000 1.114 32 M CB -0.199 32.556 32.600 0.259 0.000 1.387 32 M HN 0.041 nan 8.290 nan 0.000 0.420 33 D N -0.952 119.482 120.400 0.056 0.000 2.123 33 D HA -0.189 4.452 4.640 0.003 0.000 0.196 33 D C 1.842 178.027 176.300 -0.192 0.000 0.992 33 D CA 1.634 55.559 54.000 -0.125 0.000 0.833 33 D CB -0.473 40.206 40.800 -0.202 0.000 0.954 33 D HN 0.490 nan 8.370 nan 0.000 0.455 34 Y N 0.243 120.564 120.300 0.035 0.000 2.314 34 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 34 Y C 2.467 178.394 175.900 0.046 0.000 1.129 34 Y CA 0.226 58.351 58.100 0.042 0.000 1.201 34 Y CB -0.142 38.346 38.460 0.048 0.000 0.999 34 Y HN -0.174 nan 8.280 nan 0.000 0.541 35 V N 0.042 120.075 119.914 0.198 0.000 2.379 35 V HA -0.251 3.871 4.120 0.003 0.000 0.245 35 V C 2.065 178.173 176.094 0.024 0.000 1.044 35 V CA 1.701 64.096 62.300 0.158 0.000 1.036 35 V CB -0.376 31.618 31.823 0.284 0.000 0.664 35 V HN 0.316 nan 8.190 nan 0.000 0.453 36 K N 0.311 120.625 120.400 -0.144 0.000 2.057 36 K HA -0.129 4.193 4.320 0.003 0.000 0.207 36 K C 2.213 178.607 176.600 -0.345 0.000 1.049 36 K CA 1.507 57.483 56.287 -0.518 0.000 0.931 36 K CB -0.390 31.541 32.500 -0.949 0.000 0.714 36 K HN 0.469 nan 8.250 nan 0.000 0.440 37 A N 1.093 123.813 122.820 -0.166 0.000 2.067 37 A HA -0.041 4.281 4.320 0.003 0.000 0.219 37 A C 2.222 179.815 177.584 0.015 0.000 1.158 37 A CA 1.535 53.533 52.037 -0.065 0.000 0.661 37 A CB -0.472 18.525 19.000 -0.005 0.000 0.801 37 A HN 0.329 nan 8.150 nan 0.000 0.452 38 A N 0.433 123.326 122.820 0.120 0.000 2.067 38 A HA -0.023 4.299 4.320 0.003 0.000 0.219 38 A C 2.365 180.054 177.584 0.175 0.000 1.158 38 A CA 1.812 53.993 52.037 0.239 0.000 0.661 38 A CB -0.793 18.335 19.000 0.214 0.000 0.801 38 A HN 0.958 nan 8.150 nan 0.000 0.452 39 S N -0.124 115.658 115.700 0.137 0.000 2.447 39 S HA -0.134 4.338 4.470 0.003 0.000 0.233 39 S C 1.816 176.535 174.600 0.200 0.000 1.006 39 S CA 0.990 59.353 58.200 0.272 0.000 0.957 39 S CB -0.414 63.051 63.200 0.443 0.000 0.773 39 S HN 0.639 nan 8.310 nan 0.000 0.507 40 R N -0.072 120.356 120.500 -0.120 0.000 2.189 40 R HA 0.153 4.495 4.340 0.003 0.000 0.218 40 R C 0.391 176.487 176.300 -0.340 0.000 1.074 40 R CA 0.999 56.903 56.100 -0.327 0.000 0.991 40 R CB -0.273 29.657 30.300 -0.615 0.000 0.883 40 R HN 0.573 nan 8.270 nan 0.000 0.457 41 F N 0.035 120.072 119.950 0.145 0.000 2.730 41 F HA 0.375 4.903 4.527 0.002 0.000 0.295 41 F C 0.398 176.264 175.800 0.111 0.000 1.143 41 F CA -0.712 57.354 58.000 0.110 0.000 1.367 41 F CB 0.722 39.771 39.000 0.080 0.000 0.970 41 F HN -0.140 nan 8.300 nan 0.000 0.514 42 A N 0.388 123.356 122.820 0.247 0.000 2.311 42 A HA 0.743 5.065 4.320 0.003 0.000 0.306 42 A C 0.900 178.621 177.584 0.227 0.000 1.189 42 A CA -0.245 51.894 52.037 0.170 0.000 0.791 42 A CB 0.907 19.945 19.000 0.064 0.000 1.172 42 A HN 0.317 nan 8.150 nan 0.000 0.481 43 A N 2.053 124.957 122.820 0.139 0.000 2.067 43 A HA 0.343 4.665 4.320 0.003 0.000 0.219 43 A C 1.221 178.904 177.584 0.165 0.000 1.158 43 A CA 1.633 53.765 52.037 0.159 0.000 0.661 43 A CB -0.358 18.698 19.000 0.094 0.000 0.801 43 A HN 1.877 nan 8.150 nan 0.000 0.452 44 S N -2.738 112.922 115.700 -0.066 0.000 2.625 44 S HA 0.387 4.859 4.470 0.003 0.000 0.271 44 S C 0.255 174.298 174.600 -0.929 0.000 1.161 44 S CA 0.101 58.092 58.200 -0.349 0.000 0.820 44 S CB 1.143 64.245 63.200 -0.163 0.000 1.137 44 S HN 0.271 nan 8.310 nan 0.000 0.470 45 E N 0.618 120.045 120.200 -1.288 0.000 2.153 45 E HA -0.119 4.233 4.350 0.003 0.000 0.194 45 E C 1.819 178.135 176.600 -0.472 0.000 0.988 45 E CA 1.312 57.099 56.400 -1.021 0.000 0.811 45 E CB -0.426 28.879 29.700 -0.658 0.000 0.746 45 E HN 0.768 nan 8.360 nan 0.000 0.466 46 A N 0.617 123.241 122.820 -0.327 0.000 2.119 46 A HA 0.107 4.429 4.320 0.003 0.000 0.217 46 A C 2.181 179.674 177.584 -0.151 0.000 1.153 46 A CA 1.122 53.050 52.037 -0.182 0.000 0.692 46 A CB -0.276 18.651 19.000 -0.122 0.000 0.799 46 A HN 0.368 nan 8.150 nan 0.000 0.458 47 A N -0.518 122.189 122.820 -0.189 0.000 2.169 47 A HA 0.238 4.560 4.320 0.003 0.000 0.212 47 A C 1.852 179.377 177.584 -0.098 0.000 1.153 47 A CA 0.599 52.566 52.037 -0.116 0.000 0.756 47 A CB -0.417 18.527 19.000 -0.093 0.000 0.813 47 A HN 0.471 nan 8.150 nan 0.000 0.471 48 I N 0.195 120.676 120.570 -0.148 0.000 2.193 48 I HA -0.107 4.065 4.170 0.003 0.000 0.240 48 I C -0.503 175.590 176.117 -0.041 0.000 1.084 48 I CA 0.995 62.238 61.300 -0.095 0.000 1.365 48 I CB -1.028 36.890 38.000 -0.137 0.000 1.064 48 I HN 0.163 nan 8.210 nan 0.000 0.410 49 P HA -0.117 nan 4.420 nan 0.000 0.219 49 P C 0.320 177.617 177.300 -0.006 0.000 1.146 49 P CA 1.114 64.211 63.100 -0.005 0.000 0.808 49 P CB -0.114 31.591 31.700 0.009 0.000 0.779 50 A N -0.661 122.151 122.820 -0.014 0.000 1.999 50 A HA -0.160 4.162 4.320 0.003 0.000 0.261 50 A C -1.167 176.410 177.584 -0.011 0.000 1.316 50 A CA 0.372 52.402 52.037 -0.012 0.000 0.752 50 A CB -1.763 17.232 19.000 -0.008 0.000 1.166 50 A HN 0.240 nan 8.150 nan 0.000 0.311 51 P HA -0.123 nan 4.420 nan 0.000 0.218 51 P C 1.348 178.643 177.300 -0.009 0.000 1.149 51 P CA 1.264 64.366 63.100 0.004 0.000 0.817 51 P CB 0.210 31.918 31.700 0.015 0.000 0.785 52 E N -0.232 119.959 120.200 -0.014 0.000 2.106 52 E HA -0.243 4.109 4.350 0.003 0.000 0.192 52 E C 2.176 178.757 176.600 -0.031 0.000 0.984 52 E CA 0.782 57.169 56.400 -0.021 0.000 0.806 52 E CB -0.030 29.658 29.700 -0.019 0.000 0.750 52 E HN -0.094 nan 8.360 nan 0.000 0.458 53 R N 0.339 120.820 120.500 -0.032 0.000 2.062 53 R HA -0.083 4.259 4.340 0.003 0.000 0.229 53 R C 2.124 178.390 176.300 -0.057 0.000 1.128 53 R CA 1.618 57.693 56.100 -0.041 0.000 0.960 53 R CB -0.800 29.482 30.300 -0.030 0.000 0.855 53 R HN 0.065 nan 8.270 nan 0.000 0.432 54 V N 1.358 121.239 119.914 -0.055 0.000 2.233 54 V HA -0.246 3.876 4.120 0.003 0.000 0.247 54 V C 2.439 178.496 176.094 -0.061 0.000 1.050 54 V CA 2.197 64.454 62.300 -0.071 0.000 1.010 54 V CB -1.266 30.504 31.823 -0.088 0.000 0.637 54 V HN 0.557 nan 8.190 nan 0.000 0.444 55 A N -0.255 122.541 122.820 -0.041 0.000 1.978 55 A HA -0.103 4.218 4.320 0.003 0.000 0.220 55 A C 2.306 179.851 177.584 -0.065 0.000 1.170 55 A CA 2.258 54.272 52.037 -0.039 0.000 0.636 55 A CB -0.621 18.365 19.000 -0.023 0.000 0.810 55 A HN 0.631 nan 8.150 nan 0.000 0.448 56 A N -1.247 121.528 122.820 -0.076 0.000 1.984 56 A HA 0.175 4.497 4.320 0.003 0.000 0.214 56 A C 2.140 179.634 177.584 -0.150 0.000 1.173 56 A CA 1.127 53.105 52.037 -0.100 0.000 0.673 56 A CB -0.387 18.563 19.000 -0.082 0.000 0.830 56 A HN 0.472 nan 8.150 nan 0.000 0.453 57 M N -0.347 119.164 119.600 -0.149 0.000 2.108 57 M HA -0.129 4.353 4.480 0.003 0.000 0.261 57 M C 2.029 178.165 176.300 -0.273 0.000 1.066 57 M CA 1.457 56.631 55.300 -0.210 0.000 1.107 57 M CB -0.458 32.051 32.600 -0.152 0.000 1.356 57 M HN 0.395 nan 8.290 nan 0.000 0.406 58 L N -0.214 120.899 121.223 -0.184 0.000 2.005 58 L HA -0.137 4.204 4.340 0.003 0.000 0.207 58 L C -0.449 176.297 176.870 -0.206 0.000 1.072 58 L CA 1.254 55.997 54.840 -0.162 0.000 0.744 58 L CB -2.251 39.764 42.059 -0.073 0.000 0.895 58 L HN 0.174 nan 8.230 nan 0.000 0.433 59 P HA -0.211 nan 4.420 nan 0.000 0.219 59 P C 1.270 178.377 177.300 -0.322 0.000 1.146 59 P CA 1.454 64.435 63.100 -0.197 0.000 0.808 59 P CB 0.038 31.651 31.700 -0.145 0.000 0.779 60 E N 0.360 120.291 120.200 -0.448 0.000 2.051 60 E HA -0.204 4.147 4.350 0.003 0.000 0.192 60 E C 2.188 178.070 176.600 -1.197 0.000 0.991 60 E CA 1.053 56.986 56.400 -0.777 0.000 0.799 60 E CB -0.096 29.140 29.700 -0.773 0.000 0.748 60 E HN 0.011 nan 8.360 nan 0.000 0.449 61 R N 0.147 120.087 120.500 -0.935 0.000 2.096 61 R HA -0.066 4.275 4.340 0.003 0.000 0.235 61 R C 2.283 178.390 176.300 -0.322 0.000 1.127 61 R CA 1.311 56.986 56.100 -0.707 0.000 0.968 61 R CB -0.411 29.486 30.300 -0.671 0.000 0.861 61 R HN 0.237 nan 8.270 nan 0.000 0.440 62 A N 0.774 123.443 122.820 -0.252 0.000 1.908 62 A HA -0.214 4.107 4.320 0.003 0.000 0.218 62 A C 2.115 179.651 177.584 -0.081 0.000 1.181 62 A CA 1.634 53.606 52.037 -0.108 0.000 0.627 62 A CB -0.515 18.431 19.000 -0.090 0.000 0.818 62 A HN 0.287 nan 8.150 nan 0.000 0.445 63 R N -1.419 118.981 120.500 -0.166 0.000 2.073 63 R HA -0.179 4.163 4.340 0.003 0.000 0.234 63 R C 1.958 178.290 176.300 0.054 0.000 1.134 63 R CA 1.783 57.830 56.100 -0.088 0.000 0.952 63 R CB -0.357 29.854 30.300 -0.149 0.000 0.850 63 R HN 0.659 nan 8.270 nan 0.000 0.433 64 W N 0.548 121.812 121.300 -0.060 0.000 2.338 64 W HA -0.096 4.564 4.660 0.000 0.000 0.304 64 W C 2.395 178.901 176.519 -0.022 0.000 1.212 64 W CA 0.893 58.205 57.345 -0.055 0.000 1.264 64 W CB -1.215 28.186 29.460 -0.098 0.000 1.142 64 W HN 0.316 nan 8.180 nan 0.000 0.512 65 A N 0.470 123.418 122.820 0.212 0.000 1.892 65 A HA -0.277 4.045 4.320 0.003 0.000 0.218 65 A C 1.934 179.589 177.584 0.119 0.000 1.188 65 A CA 2.287 54.417 52.037 0.156 0.000 0.631 65 A CB -0.957 18.123 19.000 0.133 0.000 0.822 65 A HN 0.398 nan 8.150 nan 0.000 0.447 66 E N -0.501 119.755 120.200 0.094 0.000 2.077 66 E HA -0.177 4.175 4.350 0.003 0.000 0.193 66 E C 1.835 178.478 176.600 0.072 0.000 0.989 66 E CA 1.225 57.667 56.400 0.071 0.000 0.800 66 E CB -0.179 29.550 29.700 0.049 0.000 0.746 66 E HN 0.733 nan 8.360 nan 0.000 0.452 67 E N 0.216 120.470 120.200 0.091 0.000 2.472 67 E HA -0.105 4.246 4.350 0.003 0.000 0.200 67 E C 0.505 177.143 176.600 0.064 0.000 1.046 67 E CA 0.469 56.916 56.400 0.079 0.000 0.871 67 E CB -0.021 29.742 29.700 0.105 0.000 0.806 67 E HN 0.185 nan 8.360 nan 0.000 0.533 68 N N -1.052 117.693 118.700 0.074 0.000 2.197 68 N HA 0.136 4.878 4.740 0.003 0.000 0.228 68 N C 0.063 175.609 175.510 0.060 0.000 1.212 68 N CA 0.342 53.429 53.050 0.061 0.000 0.883 68 N CB 1.893 40.422 38.487 0.070 0.000 1.107 68 N HN 0.119 nan 8.380 nan 0.000 0.519 69 G N 0.830 109.665 108.800 0.058 0.000 2.171 69 G HA2 -0.231 3.731 3.960 0.003 0.000 0.238 69 G HA3 -0.231 3.731 3.960 0.003 0.000 0.238 69 G C -0.520 174.417 174.900 0.061 0.000 1.039 69 G CA -0.073 45.057 45.100 0.051 0.000 0.759 69 G HN 0.194 nan 8.290 nan 0.000 0.501 70 L N 0.025 121.296 121.223 0.080 0.000 2.381 70 L HA 0.487 4.829 4.340 0.003 0.000 0.268 70 L C -0.428 176.502 176.870 0.101 0.000 0.997 70 L CA -1.383 53.517 54.840 0.100 0.000 0.818 70 L CB 1.621 43.766 42.059 0.143 0.000 1.310 70 L HN -0.086 nan 8.230 nan 0.000 0.416 71 D N 1.493 121.953 120.400 0.099 0.000 2.458 71 D HA 0.095 4.737 4.640 0.003 0.000 0.243 71 D C 0.727 177.106 176.300 0.132 0.000 1.146 71 D CA 0.278 54.336 54.000 0.097 0.000 0.877 71 D CB 1.899 42.748 40.800 0.081 0.000 1.176 71 D HN 0.701 nan 8.370 nan 0.000 0.461 72 A N 5.950 128.828 122.820 0.096 0.000 1.841 72 A HA -0.087 4.235 4.320 0.003 0.000 0.214 72 A C -0.341 177.301 177.584 0.097 0.000 1.195 72 A CA 1.055 53.143 52.037 0.084 0.000 0.611 72 A CB -1.332 17.692 19.000 0.040 0.000 0.835 72 A HN 0.433 nan 8.150 nan 0.000 0.443 73 P HA -0.245 nan 4.420 nan 0.000 0.219 73 P C 1.514 178.889 177.300 0.125 0.000 1.158 73 P CA 1.684 64.839 63.100 0.091 0.000 0.895 73 P CB -0.213 31.541 31.700 0.091 0.000 0.792 74 F N -0.221 119.755 119.950 0.044 0.000 2.134 74 F HA -0.191 4.333 4.527 -0.006 0.000 0.299 74 F C 1.858 177.700 175.800 0.070 0.000 1.097 74 F CA 1.302 59.330 58.000 0.046 0.000 1.264 74 F CB -0.597 38.425 39.000 0.036 0.000 1.001 74 F HN -0.291 nan 8.300 nan 0.000 0.479 75 V N 0.502 120.355 119.914 -0.102 0.000 2.427 75 V HA -0.263 3.859 4.120 0.003 0.000 0.248 75 V C 2.311 178.413 176.094 0.014 0.000 1.051 75 V CA 2.128 64.356 62.300 -0.120 0.000 1.048 75 V CB -0.776 31.127 31.823 0.133 0.000 0.666 75 V HN 0.426 nan 8.190 nan 0.000 0.456 76 E N 0.586 120.801 120.200 0.024 0.000 2.058 76 E HA -0.205 4.147 4.350 0.003 0.000 0.194 76 E C 2.287 178.900 176.600 0.021 0.000 0.997 76 E CA 1.566 57.987 56.400 0.035 0.000 0.801 76 E CB -0.493 29.211 29.700 0.006 0.000 0.746 76 E HN 0.570 nan 8.360 nan 0.000 0.450 77 G N 0.978 109.751 108.800 -0.044 0.000 2.422 77 G HA2 -0.252 3.709 3.960 0.003 0.000 0.218 77 G HA3 -0.252 3.709 3.960 0.003 0.000 0.218 77 G C 1.491 176.319 174.900 -0.120 0.000 1.146 77 G CA 0.740 45.809 45.100 -0.051 0.000 0.769 77 G HN 0.271 nan 8.290 nan 0.000 0.547 78 L N -0.271 120.762 121.223 -0.317 0.000 2.012 78 L HA 0.098 4.440 4.340 0.003 0.000 0.210 78 L C 2.525 179.217 176.870 -0.297 0.000 1.073 78 L CA 1.603 56.203 54.840 -0.399 0.000 0.748 78 L CB -0.619 41.032 42.059 -0.680 0.000 0.891 78 L HN 0.225 nan 8.230 nan 0.000 0.431 79 F N -0.686 119.191 119.950 -0.123 0.000 2.234 79 F HA -0.114 4.417 4.527 0.007 0.000 0.299 79 F C 2.415 178.198 175.800 -0.028 0.000 1.087 79 F CA 1.041 59.004 58.000 -0.063 0.000 1.340 79 F CB -0.777 38.182 39.000 -0.067 0.000 1.031 79 F HN 0.182 nan 8.300 nan 0.000 0.500 80 A N -0.089 122.806 122.820 0.123 0.000 1.883 80 A HA -0.285 4.037 4.320 0.003 0.000 0.217 80 A C 2.113 179.811 177.584 0.191 0.000 1.186 80 A CA 1.976 54.096 52.037 0.138 0.000 0.624 80 A CB -0.838 18.242 19.000 0.133 0.000 0.822 80 A HN 0.454 nan 8.150 nan 0.000 0.444 81 Q N -0.698 119.170 119.800 0.113 0.000 2.119 81 Q HA -0.088 4.254 4.340 0.003 0.000 0.201 81 Q C 2.055 178.161 176.000 0.177 0.000 0.972 81 Q CA 1.457 57.337 55.803 0.129 0.000 0.847 81 Q CB -0.323 28.434 28.738 0.032 0.000 0.903 81 Q HN 0.754 nan 8.270 nan 0.000 0.433 82 I N 0.476 121.105 120.570 0.099 0.000 2.113 82 I HA -0.305 3.867 4.170 0.003 0.000 0.238 82 I C 2.181 178.515 176.117 0.362 0.000 1.070 82 I CA 1.261 62.679 61.300 0.196 0.000 1.332 82 I CB -0.264 37.705 38.000 -0.052 0.000 1.044 82 I HN 0.172 nan 8.210 nan 0.000 0.402 83 I N -0.092 120.589 120.570 0.186 0.000 2.208 83 I HA -0.345 3.827 4.170 0.003 0.000 0.245 83 I C 2.603 178.775 176.117 0.093 0.000 1.097 83 I CA 1.399 62.756 61.300 0.096 0.000 1.363 83 I CB -0.692 37.277 38.000 -0.052 0.000 1.051 83 I HN 0.325 nan 8.210 nan 0.000 0.413 84 H N -1.225 117.969 119.070 0.207 0.000 2.389 84 H HA -0.214 4.344 4.556 0.002 0.000 0.299 84 H C 1.889 177.346 175.328 0.216 0.000 1.081 84 H CA 1.745 57.897 56.048 0.173 0.000 1.345 84 H CB -0.348 29.490 29.762 0.128 0.000 1.393 84 H HN 0.513 nan 8.280 nan 0.000 0.520 85 W N 1.255 122.681 121.300 0.210 0.000 2.381 85 W HA -0.215 4.454 4.660 0.015 0.000 0.301 85 W C 1.867 178.417 176.519 0.052 0.000 1.205 85 W CA 1.235 58.642 57.345 0.103 0.000 1.285 85 W CB -0.677 28.813 29.460 0.050 0.000 1.133 85 W HN 0.034 nan 8.180 nan 0.000 0.521 86 Y N 0.264 120.667 120.300 0.172 0.000 2.224 86 Y HA -0.242 4.308 4.550 -0.001 0.000 0.289 86 Y C 2.380 178.241 175.900 -0.065 0.000 1.146 86 Y CA 2.033 60.138 58.100 0.009 0.000 1.182 86 Y CB -0.998 37.537 38.460 0.125 0.000 0.983 86 Y HN -0.077 nan 8.280 nan 0.000 0.524 87 I N -0.574 120.071 120.570 0.124 0.000 2.163 87 I HA -0.377 3.795 4.170 0.003 0.000 0.243 87 I C 2.567 178.678 176.117 -0.011 0.000 1.085 87 I CA 1.395 62.729 61.300 0.056 0.000 1.347 87 I CB -0.626 37.416 38.000 0.071 0.000 1.044 87 I HN 0.203 nan 8.210 nan 0.000 0.408 88 A N 0.046 122.830 122.820 -0.061 0.000 1.930 88 A HA -0.162 4.160 4.320 0.003 0.000 0.217 88 A C 2.218 179.672 177.584 -0.216 0.000 1.175 88 A CA 1.296 53.262 52.037 -0.119 0.000 0.627 88 A CB -0.363 18.560 19.000 -0.127 0.000 0.815 88 A HN 0.313 nan 8.150 nan 0.000 0.443 89 E N -0.328 119.624 120.200 -0.413 0.000 2.110 89 E HA -0.222 4.130 4.350 0.003 0.000 0.193 89 E C 2.093 178.603 176.600 -0.150 0.000 0.988 89 E CA 1.345 57.480 56.400 -0.442 0.000 0.804 89 E CB -0.377 28.810 29.700 -0.855 0.000 0.745 89 E HN 0.841 nan 8.360 nan 0.000 0.458 90 Q N 0.283 120.045 119.800 -0.064 0.000 2.079 90 Q HA -0.102 4.240 4.340 0.003 0.000 0.200 90 Q C 2.308 178.401 176.000 0.155 0.000 0.974 90 Q CA 0.942 56.788 55.803 0.072 0.000 0.840 90 Q CB -0.055 28.732 28.738 0.081 0.000 0.898 90 Q HN 0.249 nan 8.270 nan 0.000 0.430 91 I N 0.767 121.383 120.570 0.076 0.000 2.286 91 I HA -0.289 3.883 4.170 0.003 0.000 0.248 91 I C 2.609 178.810 176.117 0.141 0.000 1.115 91 I CA 1.146 62.504 61.300 0.096 0.000 1.392 91 I CB -0.290 37.717 38.000 0.011 0.000 1.065 91 I HN 0.204 nan 8.210 nan 0.000 0.418 92 K N 0.386 120.826 120.400 0.066 0.000 2.097 92 K HA -0.245 4.077 4.320 0.003 0.000 0.205 92 K C 2.336 178.993 176.600 0.095 0.000 1.050 92 K CA 1.605 57.922 56.287 0.049 0.000 0.938 92 K CB -0.200 32.285 32.500 -0.025 0.000 0.718 92 K HN 0.258 nan 8.250 nan 0.000 0.442 93 Y N -0.413 119.893 120.300 0.011 0.000 2.200 93 Y HA -0.234 4.318 4.550 0.004 0.000 0.290 93 Y C 2.087 178.018 175.900 0.052 0.000 1.137 93 Y CA 1.835 59.943 58.100 0.014 0.000 1.163 93 Y CB -0.346 38.117 38.460 0.004 0.000 0.988 93 Y HN 0.237 nan 8.280 nan 0.000 0.518 94 W N 1.386 122.724 121.300 0.063 0.000 2.355 94 W HA -0.201 4.460 4.660 0.002 0.000 0.309 94 W C 2.442 178.910 176.519 -0.085 0.000 1.206 94 W CA 2.333 59.671 57.345 -0.012 0.000 1.284 94 W CB -0.262 29.216 29.460 0.030 0.000 1.145 94 W HN -0.116 nan 8.180 nan 0.000 0.502 95 R N -0.164 120.489 120.500 0.255 0.000 2.105 95 R HA -0.235 4.107 4.340 0.003 0.000 0.239 95 R C 2.313 178.549 176.300 -0.107 0.000 1.135 95 R CA 2.004 58.168 56.100 0.107 0.000 0.967 95 R CB -0.697 29.681 30.300 0.130 0.000 0.861 95 R HN 0.497 nan 8.270 nan 0.000 0.442 96 Q N -0.282 119.419 119.800 -0.164 0.000 2.389 96 Q HA -0.029 4.313 4.340 0.003 0.000 0.204 96 Q C 1.140 176.941 176.000 -0.331 0.000 0.944 96 Q CA 1.515 57.187 55.803 -0.219 0.000 0.908 96 Q CB 0.272 28.902 28.738 -0.179 0.000 1.002 96 Q HN 0.271 nan 8.270 nan 0.000 0.493 97 T N -2.599 111.672 114.554 -0.472 0.000 3.015 97 T HA 0.284 4.636 4.350 0.003 0.000 0.250 97 T C 1.677 176.069 174.700 -0.513 0.000 1.057 97 T CA -0.324 61.469 62.100 -0.511 0.000 1.066 97 T CB 0.379 68.847 68.868 -0.666 0.000 0.959 97 T HN 0.109 nan 8.240 nan 0.000 0.488 98 R N 0.715 120.807 120.500 -0.680 0.000 2.517 98 R HA 0.449 4.791 4.340 0.003 0.000 0.265 98 R C 1.224 177.167 176.300 -0.595 0.000 0.921 98 R CA 0.579 56.178 56.100 -0.836 0.000 1.054 98 R CB 0.894 30.169 30.300 -1.708 0.000 1.340 98 R HN 0.543 nan 8.270 nan 0.000 0.551 99 G N 0.000 108.561 108.800 -0.399 0.000 5.446 99 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 99 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 99 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925