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 3hgw_1_B DATA FIRST_RESID 10 DATA SEQUENCE LADIREAIDR IDLDIVQALG RRMDYVKAAS RFXXXXXXXX XPERVAAMLP DATA SEQUENCE ERARWAEENG LDAPFVEGLF AQIIHWYTAE QIKY 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.002 0.000 1.165 10 L CA 0.000 54.841 54.840 0.001 0.000 0.813 10 L CB 0.000 42.059 42.059 0.001 0.000 0.961 11 A N -0.070 122.751 122.820 0.002 0.000 1.933 11 A HA -0.134 4.227 4.320 0.068 0.000 0.218 11 A C 1.705 179.290 177.584 0.002 0.000 1.175 11 A CA 2.038 54.076 52.037 0.002 0.000 0.628 11 A CB -0.653 18.348 19.000 0.002 0.000 0.814 11 A HN 0.585 nan 8.150 nan 0.000 0.444 12 D N 0.008 120.410 120.400 0.002 0.000 2.117 12 D HA -0.111 4.570 4.640 0.068 0.000 0.197 12 D C 1.797 178.099 176.300 0.003 0.000 0.987 12 D CA 1.270 55.272 54.000 0.003 0.000 0.829 12 D CB -0.237 40.564 40.800 0.002 0.000 0.961 12 D HN 0.548 nan 8.370 nan 0.000 0.460 13 I N 0.250 120.822 120.570 0.003 0.000 2.333 13 I HA -0.109 4.102 4.170 0.068 0.000 0.246 13 I C 2.382 178.502 176.117 0.005 0.000 1.106 13 I CA 0.596 61.899 61.300 0.004 0.000 1.411 13 I CB -0.034 37.969 38.000 0.004 0.000 1.082 13 I HN -0.171 nan 8.210 nan 0.000 0.420 14 R N 0.480 120.982 120.500 0.004 0.000 2.120 14 R HA -0.201 4.180 4.340 0.068 0.000 0.234 14 R C 2.171 178.474 176.300 0.005 0.000 1.123 14 R CA 1.283 57.385 56.100 0.004 0.000 0.975 14 R CB -0.211 30.091 30.300 0.003 0.000 0.866 14 R HN 0.255 nan 8.270 nan 0.000 0.446 15 E N 1.045 121.248 120.200 0.005 0.000 2.107 15 E HA -0.078 4.313 4.350 0.068 0.000 0.191 15 E C 1.763 178.367 176.600 0.006 0.000 0.982 15 E CA 1.506 57.909 56.400 0.005 0.000 0.809 15 E CB -0.131 29.572 29.700 0.004 0.000 0.756 15 E HN 0.264 nan 8.360 nan 0.000 0.459 16 A N 0.529 123.353 122.820 0.006 0.000 1.933 16 A HA -0.098 4.263 4.320 0.068 0.000 0.218 16 A C 2.364 179.954 177.584 0.010 0.000 1.175 16 A CA 1.434 53.476 52.037 0.008 0.000 0.628 16 A CB -0.662 18.343 19.000 0.007 0.000 0.814 16 A HN 0.358 nan 8.150 nan 0.000 0.444 17 I N -0.155 120.420 120.570 0.010 0.000 2.202 17 I HA -0.223 3.988 4.170 0.068 0.000 0.242 17 I C 1.881 178.005 176.117 0.011 0.000 1.091 17 I CA 1.444 62.751 61.300 0.012 0.000 1.368 17 I CB -0.367 37.639 38.000 0.011 0.000 1.058 17 I HN 0.228 nan 8.210 nan 0.000 0.410 18 D N 0.421 120.827 120.400 0.009 0.000 2.123 18 D HA -0.219 4.462 4.640 0.068 0.000 0.196 18 D C 2.193 178.498 176.300 0.010 0.000 0.992 18 D CA 1.109 55.114 54.000 0.008 0.000 0.833 18 D CB -0.329 40.475 40.800 0.007 0.000 0.954 18 D HN 0.225 nan 8.370 nan 0.000 0.455 19 R N 0.263 120.769 120.500 0.010 0.000 2.081 19 R HA -0.064 4.317 4.340 0.068 0.000 0.235 19 R C 2.415 178.723 176.300 0.013 0.000 1.131 19 R CA 0.769 56.875 56.100 0.011 0.000 0.960 19 R CB -0.239 30.067 30.300 0.009 0.000 0.856 19 R HN 0.175 nan 8.270 nan 0.000 0.436 20 I N 0.847 121.425 120.570 0.014 0.000 2.202 20 I HA -0.265 3.946 4.170 0.068 0.000 0.242 20 I C 1.616 177.744 176.117 0.018 0.000 1.091 20 I CA 1.331 62.641 61.300 0.017 0.000 1.368 20 I CB -0.272 37.740 38.000 0.019 0.000 1.058 20 I HN 0.157 nan 8.210 nan 0.000 0.410 21 D N 0.583 120.993 120.400 0.016 0.000 2.144 21 D HA -0.182 4.499 4.640 0.068 0.000 0.199 21 D C 1.954 178.262 176.300 0.013 0.000 0.984 21 D CA 1.069 55.077 54.000 0.013 0.000 0.834 21 D CB -0.295 40.511 40.800 0.010 0.000 0.955 21 D HN 0.148 nan 8.370 nan 0.000 0.465 22 L N 1.121 122.352 121.223 0.014 0.000 2.017 22 L HA -0.155 4.226 4.340 0.068 0.000 0.208 22 L C 1.357 178.240 176.870 0.021 0.000 1.073 22 L CA 1.846 56.695 54.840 0.016 0.000 0.745 22 L CB -0.624 41.443 42.059 0.014 0.000 0.894 22 L HN -0.161 nan 8.230 nan 0.000 0.432 23 D N -0.164 120.249 120.400 0.021 0.000 2.133 23 D HA -0.245 4.435 4.640 0.068 0.000 0.195 23 D C 2.296 178.615 176.300 0.033 0.000 0.997 23 D CA 2.060 56.075 54.000 0.026 0.000 0.840 23 D CB -0.231 40.583 40.800 0.022 0.000 0.947 23 D HN 0.456 nan 8.370 nan 0.000 0.452 24 I N 0.164 120.751 120.570 0.029 0.000 2.179 24 I HA -0.224 3.987 4.170 0.068 0.000 0.242 24 I C 2.375 178.513 176.117 0.035 0.000 1.088 24 I CA 0.565 61.883 61.300 0.030 0.000 1.357 24 I CB -0.151 37.857 38.000 0.014 0.000 1.051 24 I HN -0.090 nan 8.210 nan 0.000 0.409 25 V N 0.443 120.375 119.914 0.030 0.000 2.295 25 V HA -0.313 3.848 4.120 0.068 0.000 0.246 25 V C 2.404 178.531 176.094 0.054 0.000 1.049 25 V CA 1.866 64.188 62.300 0.037 0.000 1.024 25 V CB -0.820 31.017 31.823 0.024 0.000 0.648 25 V HN 0.475 nan 8.190 nan 0.000 0.447 26 Q N -0.181 119.647 119.800 0.048 0.000 2.124 26 Q HA -0.166 4.215 4.340 0.068 0.000 0.202 26 Q C 2.433 178.479 176.000 0.076 0.000 0.977 26 Q CA 1.713 57.548 55.803 0.054 0.000 0.850 26 Q CB -0.433 28.330 28.738 0.042 0.000 0.901 26 Q HN 0.684 nan 8.270 nan 0.000 0.429 27 A N 0.930 123.796 122.820 0.077 0.000 1.902 27 A HA -0.167 4.194 4.320 0.068 0.000 0.217 27 A C 2.064 179.727 177.584 0.132 0.000 1.181 27 A CA 1.139 53.234 52.037 0.097 0.000 0.623 27 A CB -0.680 18.368 19.000 0.081 0.000 0.818 27 A HN 0.292 nan 8.150 nan 0.000 0.443 28 L N -0.730 120.571 121.223 0.130 0.000 2.083 28 L HA -0.118 4.263 4.340 0.068 0.000 0.209 28 L C 2.821 179.848 176.870 0.261 0.000 1.083 28 L CA 0.969 55.931 54.840 0.204 0.000 0.752 28 L CB -0.779 41.390 42.059 0.184 0.000 0.899 28 L HN 0.503 nan 8.230 nan 0.000 0.433 29 G N -0.232 108.664 108.800 0.160 0.000 2.421 29 G HA2 -0.247 3.754 3.960 0.068 0.000 0.216 29 G HA3 -0.247 3.754 3.960 0.068 0.000 0.216 29 G C 1.741 176.713 174.900 0.120 0.000 1.171 29 G CA 0.488 45.656 45.100 0.114 0.000 0.775 29 G HN 0.249 nan 8.290 nan 0.000 0.543 30 R N -0.283 120.300 120.500 0.138 0.000 2.081 30 R HA -0.002 4.379 4.340 0.068 0.000 0.235 30 R C 2.684 179.169 176.300 0.308 0.000 1.131 30 R CA 1.162 57.363 56.100 0.167 0.000 0.960 30 R CB -0.305 30.122 30.300 0.211 0.000 0.856 30 R HN 0.258 nan 8.270 nan 0.000 0.436 31 R N 0.424 121.125 120.500 0.334 0.000 2.103 31 R HA -0.203 4.178 4.340 0.068 0.000 0.242 31 R C 2.194 178.759 176.300 0.442 0.000 1.142 31 R CA 1.900 58.228 56.100 0.380 0.000 0.960 31 R CB -0.176 30.269 30.300 0.242 0.000 0.858 31 R HN 0.087 nan 8.270 nan 0.000 0.439 32 M N 1.323 121.182 119.600 0.431 0.000 2.117 32 M HA -0.147 4.374 4.480 0.068 0.000 0.262 32 M C 1.177 177.494 176.300 0.028 0.000 1.065 32 M CA 1.787 57.204 55.300 0.195 0.000 1.114 32 M CB -0.309 32.261 32.600 -0.050 0.000 1.361 32 M HN 0.086 nan 8.290 nan 0.000 0.408 33 D N -0.902 119.491 120.400 -0.012 0.000 2.133 33 D HA -0.218 4.463 4.640 0.068 0.000 0.195 33 D C 1.937 178.150 176.300 -0.146 0.000 0.997 33 D CA 1.714 55.629 54.000 -0.142 0.000 0.840 33 D CB -0.591 40.079 40.800 -0.218 0.000 0.947 33 D HN 0.453 nan 8.370 nan 0.000 0.452 34 Y N 0.919 121.250 120.300 0.053 0.000 2.145 34 Y HA -0.146 4.444 4.550 0.067 0.000 0.286 34 Y C 2.651 178.598 175.900 0.079 0.000 1.145 34 Y CA 0.424 58.568 58.100 0.072 0.000 1.148 34 Y CB -0.742 37.768 38.460 0.083 0.000 0.981 34 Y HN -0.181 nan 8.280 nan 0.000 0.507 35 V N 0.244 120.304 119.914 0.243 0.000 2.332 35 V HA -0.341 3.820 4.120 0.068 0.000 0.248 35 V C 2.129 178.261 176.094 0.062 0.000 1.055 35 V CA 2.075 64.480 62.300 0.176 0.000 1.038 35 V CB -0.521 31.446 31.823 0.241 0.000 0.651 35 V HN 0.377 nan 8.190 nan 0.000 0.450 36 K N 0.045 120.396 120.400 -0.082 0.000 2.097 36 K HA -0.090 4.271 4.320 0.068 0.000 0.206 36 K C 2.200 178.774 176.600 -0.043 0.000 1.049 36 K CA 1.378 57.504 56.287 -0.269 0.000 0.933 36 K CB -0.381 31.726 32.500 -0.655 0.000 0.717 36 K HN 0.486 nan 8.250 nan 0.000 0.442 37 A N 1.196 124.016 122.820 0.002 0.000 2.067 37 A HA -0.028 4.333 4.320 0.068 0.000 0.219 37 A C 2.235 179.890 177.584 0.119 0.000 1.158 37 A CA 1.482 53.551 52.037 0.054 0.000 0.661 37 A CB -0.464 18.578 19.000 0.069 0.000 0.801 37 A HN 0.314 nan 8.150 nan 0.000 0.452 38 A N -0.667 122.265 122.820 0.186 0.000 2.067 38 A HA 0.009 4.370 4.320 0.068 0.000 0.219 38 A C 2.290 179.980 177.584 0.176 0.000 1.158 38 A CA 1.612 53.816 52.037 0.277 0.000 0.661 38 A CB -0.618 18.522 19.000 0.234 0.000 0.801 38 A HN 0.404 nan 8.150 nan 0.000 0.452 39 S N -0.058 115.699 115.700 0.094 0.000 2.399 39 S HA -0.175 4.336 4.470 0.068 0.000 0.231 39 S C 1.920 176.476 174.600 -0.073 0.000 1.022 39 S CA 1.416 59.649 58.200 0.055 0.000 0.983 39 S CB -0.335 62.941 63.200 0.127 0.000 0.803 39 S HN 0.860 nan 8.310 nan 0.000 0.480 40 R N 0.071 120.413 120.500 -0.264 0.000 2.339 40 R HA 0.086 4.467 4.340 0.068 0.000 0.199 40 R C -0.455 175.426 176.300 -0.698 0.000 1.018 40 R CA 0.536 56.340 56.100 -0.493 0.000 1.036 40 R CB -0.379 29.560 30.300 -0.601 0.000 0.899 40 R HN 0.261 nan 8.270 nan 0.000 0.473 52 E N 0.837 121.038 120.200 0.002 0.000 2.190 52 E HA 0.047 4.438 4.350 0.068 0.000 0.191 52 E C 2.041 178.632 176.600 -0.014 0.000 0.978 52 E CA 1.085 57.480 56.400 -0.007 0.000 0.839 52 E CB 0.067 29.763 29.700 -0.006 0.000 0.787 52 E HN 0.192 nan 8.360 nan 0.000 0.473 53 R N 0.868 121.363 120.500 -0.008 0.000 2.075 53 R HA -0.062 4.319 4.340 0.068 0.000 0.232 53 R C 1.781 178.067 176.300 -0.024 0.000 1.126 53 R CA 1.239 57.330 56.100 -0.015 0.000 0.963 53 R CB -0.768 29.530 30.300 -0.002 0.000 0.858 53 R HN 0.062 nan 8.270 nan 0.000 0.435 54 V N 1.173 121.081 119.914 -0.010 0.000 2.407 54 V HA -0.200 3.961 4.120 0.068 0.000 0.248 54 V C 2.408 178.482 176.094 -0.033 0.000 1.055 54 V CA 1.920 64.213 62.300 -0.012 0.000 1.049 54 V CB -0.995 30.837 31.823 0.015 0.000 0.662 54 V HN 0.574 nan 8.190 nan 0.000 0.455 55 A N -0.120 122.682 122.820 -0.030 0.000 1.930 55 A HA -0.048 4.313 4.320 0.068 0.000 0.217 55 A C 2.395 179.940 177.584 -0.064 0.000 1.175 55 A CA 1.909 53.922 52.037 -0.040 0.000 0.627 55 A CB -0.611 18.371 19.000 -0.029 0.000 0.815 55 A HN 0.560 nan 8.150 nan 0.000 0.443 56 A N -0.692 122.088 122.820 -0.067 0.000 1.929 56 A HA -0.011 4.350 4.320 0.068 0.000 0.216 56 A C 2.231 179.728 177.584 -0.146 0.000 1.176 56 A CA 1.563 53.546 52.037 -0.091 0.000 0.628 56 A CB -0.476 18.482 19.000 -0.070 0.000 0.816 56 A HN 0.510 nan 8.150 nan 0.000 0.444 57 M N -0.657 118.856 119.600 -0.144 0.000 2.067 57 M HA -0.105 4.416 4.480 0.068 0.000 0.260 57 M C 2.148 178.266 176.300 -0.304 0.000 1.069 57 M CA 1.503 56.672 55.300 -0.218 0.000 1.117 57 M CB -0.481 32.031 32.600 -0.146 0.000 1.334 57 M HN 0.374 nan 8.290 nan 0.000 0.407 58 L N -0.686 120.416 121.223 -0.203 0.000 2.027 58 L HA -0.130 4.251 4.340 0.068 0.000 0.206 58 L C -0.499 176.234 176.870 -0.229 0.000 1.074 58 L CA 1.277 56.004 54.840 -0.189 0.000 0.745 58 L CB -2.032 39.973 42.059 -0.091 0.000 0.898 58 L HN 0.143 nan 8.230 nan 0.000 0.433 59 P HA -0.205 nan 4.420 nan 0.000 0.216 59 P C 1.340 178.457 177.300 -0.307 0.000 1.150 59 P CA 1.334 64.317 63.100 -0.195 0.000 0.837 59 P CB 0.101 31.716 31.700 -0.142 0.000 0.786 60 E N -0.452 119.485 120.200 -0.438 0.000 2.077 60 E HA -0.193 4.198 4.350 0.068 0.000 0.193 60 E C 2.104 177.969 176.600 -1.226 0.000 0.989 60 E CA 1.062 57.024 56.400 -0.730 0.000 0.800 60 E CB -0.113 29.146 29.700 -0.735 0.000 0.746 60 E HN 0.039 nan 8.360 nan 0.000 0.452 61 R N -0.216 119.652 120.500 -1.052 0.000 2.115 61 R HA -0.036 4.345 4.340 0.068 0.000 0.230 61 R C 2.240 178.319 176.300 -0.369 0.000 1.111 61 R CA 1.025 56.591 56.100 -0.890 0.000 0.976 61 R CB -0.192 29.629 30.300 -0.798 0.000 0.870 61 R HN 0.153 nan 8.270 nan 0.000 0.445 62 A N 0.928 123.586 122.820 -0.270 0.000 1.902 62 A HA -0.214 4.147 4.320 0.068 0.000 0.217 62 A C 2.096 179.635 177.584 -0.076 0.000 1.181 62 A CA 1.566 53.536 52.037 -0.112 0.000 0.623 62 A CB -0.464 18.481 19.000 -0.093 0.000 0.818 62 A HN 0.258 nan 8.150 nan 0.000 0.443 63 R N -1.482 118.928 120.500 -0.151 0.000 2.075 63 R HA -0.169 4.212 4.340 0.068 0.000 0.232 63 R C 1.907 178.277 176.300 0.118 0.000 1.126 63 R CA 1.696 57.771 56.100 -0.042 0.000 0.963 63 R CB -0.299 29.957 30.300 -0.072 0.000 0.858 63 R HN 0.670 nan 8.270 nan 0.000 0.435 64 W N 0.424 121.692 121.300 -0.053 0.000 2.358 64 W HA -0.032 4.651 4.660 0.038 0.000 0.303 64 W C 2.350 178.862 176.519 -0.012 0.000 1.208 64 W CA 0.787 58.103 57.345 -0.048 0.000 1.274 64 W CB -1.219 28.185 29.460 -0.094 0.000 1.138 64 W HN 0.282 nan 8.180 nan 0.000 0.515 65 A N 0.327 123.277 122.820 0.218 0.000 1.865 65 A HA -0.277 4.084 4.320 0.068 0.000 0.217 65 A C 2.010 179.669 177.584 0.126 0.000 1.191 65 A CA 2.241 54.376 52.037 0.163 0.000 0.623 65 A CB -1.072 18.010 19.000 0.137 0.000 0.826 65 A HN 0.391 nan 8.150 nan 0.000 0.444 66 E N -0.411 119.849 120.200 0.100 0.000 2.077 66 E HA -0.238 4.153 4.350 0.068 0.000 0.193 66 E C 1.969 178.614 176.600 0.075 0.000 0.989 66 E CA 1.365 57.810 56.400 0.076 0.000 0.800 66 E CB -0.197 29.535 29.700 0.054 0.000 0.746 66 E HN 0.718 nan 8.360 nan 0.000 0.452 67 E N -0.236 120.021 120.200 0.094 0.000 2.153 67 E HA -0.164 4.227 4.350 0.068 0.000 0.194 67 E C 0.748 177.386 176.600 0.064 0.000 0.988 67 E CA 1.108 57.555 56.400 0.080 0.000 0.811 67 E CB 0.048 29.812 29.700 0.107 0.000 0.746 67 E HN 0.263 nan 8.360 nan 0.000 0.466 68 N N -1.152 117.595 118.700 0.079 0.000 2.251 68 N HA 0.125 4.906 4.740 0.068 0.000 0.217 68 N C 0.137 175.687 175.510 0.066 0.000 1.124 68 N CA 0.532 53.621 53.050 0.065 0.000 0.843 68 N CB 1.435 39.967 38.487 0.075 0.000 1.024 68 N HN 0.173 nan 8.380 nan 0.000 0.501 69 G N 0.421 109.259 108.800 0.064 0.000 2.198 69 G HA2 -0.276 3.724 3.960 0.068 0.000 0.260 69 G HA3 -0.276 3.724 3.960 0.068 0.000 0.260 69 G C -0.240 174.702 174.900 0.070 0.000 1.025 69 G CA 0.207 45.341 45.100 0.056 0.000 0.769 69 G HN 0.247 nan 8.290 nan 0.000 0.507 70 L N -0.685 120.595 121.223 0.095 0.000 2.322 70 L HA 0.536 4.917 4.340 0.068 0.000 0.269 70 L C 0.390 177.340 176.870 0.133 0.000 1.012 70 L CA -1.168 53.748 54.840 0.127 0.000 0.815 70 L CB 1.379 43.540 42.059 0.170 0.000 1.295 70 L HN 0.132 nan 8.230 nan 0.000 0.438 71 D N 0.592 121.090 120.400 0.163 0.000 2.412 71 D HA 0.189 4.870 4.640 0.068 0.000 0.257 71 D C 0.763 177.173 176.300 0.183 0.000 1.217 71 D CA 0.441 54.536 54.000 0.159 0.000 0.897 71 D CB 1.527 42.424 40.800 0.161 0.000 1.132 71 D HN 0.595 nan 8.370 nan 0.000 0.493 72 A N 5.609 128.499 122.820 0.116 0.000 1.873 72 A HA -0.030 4.331 4.320 0.068 0.000 0.215 72 A C -0.414 177.222 177.584 0.086 0.000 1.186 72 A CA 0.832 52.921 52.037 0.086 0.000 0.616 72 A CB -1.286 17.741 19.000 0.045 0.000 0.823 72 A HN 0.588 nan 8.150 nan 0.000 0.442 73 P HA -0.187 nan 4.420 nan 0.000 0.215 73 P C 1.486 178.865 177.300 0.132 0.000 1.157 73 P CA 1.236 64.390 63.100 0.089 0.000 0.874 73 P CB -0.178 31.572 31.700 0.084 0.000 0.790 74 F N 0.530 120.494 119.950 0.023 0.000 2.046 74 F HA -0.203 4.345 4.527 0.035 0.000 0.297 74 F C 1.983 177.804 175.800 0.036 0.000 1.123 74 F CA 1.552 59.564 58.000 0.021 0.000 1.199 74 F CB -1.130 37.880 39.000 0.017 0.000 0.972 74 F HN -0.304 nan 8.300 nan 0.000 0.474 75 V N 0.627 120.432 119.914 -0.182 0.000 2.343 75 V HA -0.287 3.874 4.120 0.068 0.000 0.247 75 V C 2.445 178.537 176.094 -0.004 0.000 1.051 75 V CA 2.211 64.379 62.300 -0.219 0.000 1.036 75 V CB -0.831 31.029 31.823 0.061 0.000 0.654 75 V HN 0.464 nan 8.190 nan 0.000 0.451 76 E N 0.316 120.539 120.200 0.038 0.000 2.110 76 E HA -0.182 4.209 4.350 0.068 0.000 0.193 76 E C 2.278 178.893 176.600 0.026 0.000 0.988 76 E CA 1.274 57.708 56.400 0.056 0.000 0.804 76 E CB -0.358 29.348 29.700 0.010 0.000 0.745 76 E HN 0.607 nan 8.360 nan 0.000 0.458 77 G N 1.114 109.894 108.800 -0.032 0.000 2.408 77 G HA2 -0.223 3.778 3.960 0.068 0.000 0.217 77 G HA3 -0.223 3.778 3.960 0.068 0.000 0.217 77 G C 1.568 176.401 174.900 -0.111 0.000 1.150 77 G CA 0.536 45.607 45.100 -0.049 0.000 0.776 77 G HN 0.177 nan 8.290 nan 0.000 0.542 78 L N -0.807 120.263 121.223 -0.255 0.000 2.017 78 L HA -0.028 4.352 4.340 0.068 0.000 0.208 78 L C 2.686 179.353 176.870 -0.339 0.000 1.073 78 L CA 0.975 55.593 54.840 -0.370 0.000 0.745 78 L CB -0.489 41.203 42.059 -0.612 0.000 0.894 78 L HN 0.122 nan 8.230 nan 0.000 0.432 79 F N -0.017 119.857 119.950 -0.126 0.000 2.234 79 F HA -0.113 4.445 4.527 0.052 0.000 0.299 79 F C 2.594 178.362 175.800 -0.054 0.000 1.087 79 F CA 0.974 58.919 58.000 -0.091 0.000 1.340 79 F CB -0.750 38.192 39.000 -0.098 0.000 1.031 79 F HN -0.008 nan 8.300 nan 0.000 0.500 80 A N -0.106 122.773 122.820 0.099 0.000 1.883 80 A HA -0.276 4.085 4.320 0.068 0.000 0.217 80 A C 2.139 179.782 177.584 0.099 0.000 1.186 80 A CA 1.925 54.003 52.037 0.069 0.000 0.624 80 A CB -0.863 18.148 19.000 0.017 0.000 0.822 80 A HN 0.453 nan 8.150 nan 0.000 0.444 81 Q N -0.724 119.111 119.800 0.059 0.000 2.124 81 Q HA -0.092 4.288 4.340 0.068 0.000 0.202 81 Q C 2.029 178.149 176.000 0.199 0.000 0.977 81 Q CA 1.509 57.384 55.803 0.119 0.000 0.850 81 Q CB -0.304 28.446 28.738 0.020 0.000 0.901 81 Q HN 0.759 nan 8.270 nan 0.000 0.429 82 I N 0.230 120.849 120.570 0.083 0.000 2.202 82 I HA -0.269 3.942 4.170 0.068 0.000 0.242 82 I C 2.117 178.322 176.117 0.147 0.000 1.091 82 I CA 1.060 62.403 61.300 0.072 0.000 1.368 82 I CB -0.179 37.715 38.000 -0.176 0.000 1.058 82 I HN 0.167 nan 8.210 nan 0.000 0.410 83 I N 0.041 120.689 120.570 0.129 0.000 2.127 83 I HA -0.365 3.846 4.170 0.068 0.000 0.241 83 I C 2.702 178.965 176.117 0.243 0.000 1.075 83 I CA 1.732 63.122 61.300 0.151 0.000 1.334 83 I CB -0.642 37.431 38.000 0.121 0.000 1.040 83 I HN 0.283 nan 8.210 nan 0.000 0.405 84 H N 0.347 119.514 119.070 0.161 0.000 2.319 84 H HA -0.297 4.298 4.556 0.065 0.000 0.297 84 H C 2.015 177.480 175.328 0.228 0.000 1.097 84 H CA 2.337 58.484 56.048 0.165 0.000 1.285 84 H CB -0.326 29.524 29.762 0.146 0.000 1.368 84 H HN 0.492 nan 8.280 nan 0.000 0.495 85 W N 0.441 121.805 121.300 0.107 0.000 2.381 85 W HA -0.228 4.477 4.660 0.075 0.000 0.301 85 W C 1.318 177.898 176.519 0.103 0.000 1.205 85 W CA 1.430 58.812 57.345 0.062 0.000 1.285 85 W CB -0.757 28.793 29.460 0.150 0.000 1.133 85 W HN 0.319 nan 8.180 nan 0.000 0.521 86 Y N 1.085 121.457 120.300 0.120 0.000 2.274 86 Y HA -0.247 4.348 4.550 0.074 0.000 0.290 86 Y C 2.827 178.689 175.900 -0.063 0.000 1.145 86 Y CA 2.054 60.172 58.100 0.031 0.000 1.203 86 Y CB -0.624 37.906 38.460 0.117 0.000 0.984 86 Y HN -0.192 nan 8.280 nan 0.000 0.533 87 T N -0.281 114.329 114.554 0.094 0.000 2.708 87 T HA -0.229 4.162 4.350 0.068 0.000 0.266 87 T C 2.180 176.816 174.700 -0.107 0.000 1.037 87 T CA 1.260 63.364 62.100 0.008 0.000 1.146 87 T CB -0.561 68.320 68.868 0.021 0.000 0.865 87 T HN 0.455 nan 8.240 nan 0.000 0.435 88 A N 1.696 124.374 122.820 -0.237 0.000 1.902 88 A HA -0.120 4.241 4.320 0.068 0.000 0.217 88 A C 2.323 179.698 177.584 -0.348 0.000 1.181 88 A CA 1.234 53.078 52.037 -0.323 0.000 0.623 88 A CB -0.394 18.323 19.000 -0.472 0.000 0.818 88 A HN 0.312 nan 8.150 nan 0.000 0.443 89 E N -0.400 119.527 120.200 -0.454 0.000 2.077 89 E HA -0.243 4.148 4.350 0.068 0.000 0.193 89 E C 2.114 178.622 176.600 -0.154 0.000 0.989 89 E CA 1.421 57.596 56.400 -0.374 0.000 0.800 89 E CB -0.417 29.002 29.700 -0.469 0.000 0.746 89 E HN 0.847 nan 8.360 nan 0.000 0.452 90 Q N 0.260 120.002 119.800 -0.096 0.000 2.170 90 Q HA -0.126 4.255 4.340 0.068 0.000 0.203 90 Q C 2.236 178.264 176.000 0.047 0.000 0.976 90 Q CA 0.843 56.660 55.803 0.023 0.000 0.858 90 Q CB -0.020 28.742 28.738 0.040 0.000 0.907 90 Q HN 0.268 nan 8.270 nan 0.000 0.433 91 I N 1.022 121.574 120.570 -0.030 0.000 2.233 91 I HA -0.295 3.915 4.170 0.068 0.000 0.243 91 I C 2.347 178.440 176.117 -0.040 0.000 1.093 91 I CA 1.528 62.806 61.300 -0.037 0.000 1.380 91 I CB -0.194 37.765 38.000 -0.068 0.000 1.067 91 I HN 0.215 nan 8.210 nan 0.000 0.413 92 K N 0.234 120.598 120.400 -0.060 0.000 2.228 92 K HA -0.133 4.228 4.320 0.068 0.000 0.202 92 K C 1.225 177.814 176.600 -0.019 0.000 1.051 92 K CA 0.494 56.748 56.287 -0.055 0.000 0.960 92 K CB -0.466 31.986 32.500 -0.081 0.000 0.743 92 K HN 0.202 nan 8.250 nan 0.000 0.458 93 Y N 0.000 120.241 120.300 -0.098 0.000 2.660 93 Y HA 0.000 4.593 4.550 0.071 0.000 0.201 93 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 93 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 93 Y HN 0.000 nan 8.280 nan 0.000 0.758