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 1r3j_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.599 174.600 -0.002 0.000 1.055 22 S CA 0.000 58.212 58.200 0.020 0.000 1.107 22 S CB 0.000 63.232 63.200 0.053 0.000 0.593 23 A N 0.921 123.728 122.820 -0.022 0.000 2.448 23 A HA 0.559 4.879 4.320 -0.000 0.000 0.239 23 A C 1.383 178.808 177.584 -0.265 0.000 1.080 23 A CA 0.420 52.343 52.037 -0.189 0.000 0.779 23 A CB -0.112 18.629 19.000 -0.432 0.000 1.026 23 A HN 1.659 nan 8.150 nan 0.000 0.499 24 L N 1.146 122.259 121.223 -0.183 0.000 2.042 24 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 24 L C 2.336 179.121 176.870 -0.142 0.000 1.076 24 L CA 3.186 57.961 54.840 -0.108 0.000 0.749 24 L CB -1.181 40.860 42.059 -0.029 0.000 0.893 24 L HN 0.964 nan 8.230 nan 0.000 0.432 25 H N -3.975 114.979 119.070 -0.194 0.000 2.353 25 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 25 H C 1.927 177.147 175.328 -0.180 0.000 1.090 25 H CA 1.701 57.583 56.048 -0.277 0.000 1.327 25 H CB -1.271 28.196 29.762 -0.492 0.000 1.383 25 H HN 0.476 nan 8.280 nan 0.000 0.508 26 W N 1.231 122.303 121.300 -0.380 0.000 2.388 26 W HA -0.080 4.580 4.660 -0.000 0.000 0.294 26 W C 3.145 179.571 176.519 -0.156 0.000 1.212 26 W CA 1.012 58.215 57.345 -0.236 0.000 1.271 26 W CB -0.034 29.235 29.460 -0.318 0.000 1.126 26 W HN 0.346 nan 8.180 nan 0.000 0.535 27 R N 0.707 121.247 120.500 0.067 0.000 2.066 27 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 27 R C 1.932 178.242 176.300 0.017 0.000 1.131 27 R CA 1.913 58.028 56.100 0.025 0.000 0.955 27 R CB -1.717 28.578 30.300 -0.009 0.000 0.851 27 R HN 0.255 nan 8.270 nan 0.000 0.432 28 A N 0.816 123.640 122.820 0.007 0.000 1.933 28 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 28 A C 2.813 180.404 177.584 0.011 0.000 1.175 28 A CA 2.025 54.063 52.037 0.002 0.000 0.628 28 A CB -0.839 18.159 19.000 -0.005 0.000 0.814 28 A HN 0.969 nan 8.150 nan 0.000 0.444 29 A N -0.503 122.345 122.820 0.047 0.000 1.898 29 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 29 A C 2.410 180.007 177.584 0.023 0.000 1.181 29 A CA 1.890 53.960 52.037 0.055 0.000 0.620 29 A CB -1.364 17.731 19.000 0.158 0.000 0.819 29 A HN 0.703 nan 8.150 nan 0.000 0.442 30 G N -0.409 108.410 108.800 0.032 0.000 2.421 30 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 30 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 30 G C 1.779 176.666 174.900 -0.021 0.000 1.171 30 G CA 1.520 46.618 45.100 -0.003 0.000 0.775 30 G HN 0.810 nan 8.290 nan 0.000 0.543 31 A N 1.131 123.941 122.820 -0.017 0.000 1.940 31 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 31 A C 2.804 180.365 177.584 -0.038 0.000 1.176 31 A CA 2.323 54.345 52.037 -0.025 0.000 0.631 31 A CB -0.757 18.231 19.000 -0.019 0.000 0.814 31 A HN 0.826 nan 8.150 nan 0.000 0.446 32 A N -1.116 121.677 122.820 -0.044 0.000 1.933 32 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 32 A C 2.287 179.810 177.584 -0.102 0.000 1.175 32 A CA 2.233 54.228 52.037 -0.070 0.000 0.628 32 A CB -1.163 17.793 19.000 -0.074 0.000 0.814 32 A HN 0.427 nan 8.150 nan 0.000 0.444 33 T N -0.505 113.990 114.554 -0.098 0.000 2.821 33 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 33 T C 1.851 176.501 174.700 -0.082 0.000 1.046 33 T CA 1.492 63.523 62.100 -0.115 0.000 1.139 33 T CB -0.288 68.527 68.868 -0.087 0.000 0.871 33 T HN 0.157 nan 8.240 nan 0.000 0.454 34 V N 1.802 121.682 119.914 -0.058 0.000 2.358 34 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 34 V C 2.436 178.504 176.094 -0.043 0.000 1.047 34 V CA 0.965 63.239 62.300 -0.043 0.000 1.035 34 V CB -0.557 31.245 31.823 -0.034 0.000 0.658 34 V HN 0.373 nan 8.190 nan 0.000 0.452 35 L N -0.207 120.987 121.223 -0.047 0.000 2.046 35 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 35 L C 2.375 179.216 176.870 -0.047 0.000 1.077 35 L CA 2.096 56.911 54.840 -0.042 0.000 0.747 35 L CB -0.879 41.155 42.059 -0.042 0.000 0.896 35 L HN 0.353 nan 8.230 nan 0.000 0.432 36 L N -0.565 120.613 121.223 -0.075 0.000 2.017 36 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 36 L C 2.511 179.350 176.870 -0.053 0.000 1.073 36 L CA 1.625 56.413 54.840 -0.087 0.000 0.745 36 L CB -0.758 41.203 42.059 -0.165 0.000 0.894 36 L HN 0.025 nan 8.230 nan 0.000 0.432 37 V N -0.039 119.847 119.914 -0.046 0.000 2.332 37 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 37 V C 2.530 178.621 176.094 -0.004 0.000 1.055 37 V CA 2.258 64.547 62.300 -0.018 0.000 1.038 37 V CB -0.554 31.260 31.823 -0.016 0.000 0.651 37 V HN 0.450 nan 8.190 nan 0.000 0.450 38 I N -0.558 120.005 120.570 -0.012 0.000 2.226 38 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 38 I C 2.351 178.474 176.117 0.012 0.000 1.100 38 I CA 1.181 62.479 61.300 -0.004 0.000 1.374 38 I CB -0.366 37.626 38.000 -0.012 0.000 1.057 38 I HN 0.154 nan 8.210 nan 0.000 0.413 39 V N 1.056 120.975 119.914 0.007 0.000 2.427 39 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 39 V C 2.371 178.491 176.094 0.044 0.000 1.051 39 V CA 1.523 63.837 62.300 0.024 0.000 1.048 39 V CB -0.409 31.417 31.823 0.005 0.000 0.666 39 V HN 0.359 nan 8.190 nan 0.000 0.456 40 L N -0.792 120.448 121.223 0.028 0.000 2.017 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 40 L C 2.397 179.326 176.870 0.099 0.000 1.073 40 L CA 1.578 56.446 54.840 0.046 0.000 0.745 40 L CB -0.551 41.526 42.059 0.029 0.000 0.894 40 L HN 0.301 nan 8.230 nan 0.000 0.432 41 L N -0.494 120.779 121.223 0.083 0.000 2.027 41 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 41 L C 2.899 179.852 176.870 0.138 0.000 1.074 41 L CA 1.210 56.110 54.840 0.100 0.000 0.745 41 L CB -0.813 41.275 42.059 0.048 0.000 0.898 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 A N 0.430 123.315 122.820 0.108 0.000 1.902 42 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 42 A C 2.403 180.122 177.584 0.225 0.000 1.181 42 A CA 1.677 53.798 52.037 0.139 0.000 0.623 42 A CB -1.253 17.797 19.000 0.082 0.000 0.818 42 A HN 0.447 nan 8.150 nan 0.000 0.443 43 G N -0.711 108.212 108.800 0.204 0.000 2.422 43 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 43 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 43 G C 1.810 176.923 174.900 0.356 0.000 1.146 43 G CA 1.302 46.564 45.100 0.269 0.000 0.769 43 G HN 0.484 nan 8.290 nan 0.000 0.547 44 S N -0.240 115.667 115.700 0.346 0.000 2.348 44 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 44 S C 1.963 176.796 174.600 0.388 0.000 1.033 44 S CA 1.328 59.758 58.200 0.383 0.000 1.010 44 S CB -0.510 62.902 63.200 0.353 0.000 0.891 44 S HN 0.527 nan 8.310 nan 0.000 0.442 45 Y N 2.157 122.623 120.300 0.277 0.000 2.128 45 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 45 Y C 1.927 177.973 175.900 0.242 0.000 1.154 45 Y CA 1.439 59.726 58.100 0.312 0.000 1.149 45 Y CB -0.427 38.111 38.460 0.129 0.000 0.976 45 Y HN 0.133 nan 8.280 nan 0.000 0.505 46 L N -0.414 120.955 121.223 0.244 0.000 2.141 46 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 46 L C 2.756 179.641 176.870 0.025 0.000 1.094 46 L CA 0.896 55.797 54.840 0.100 0.000 0.763 46 L CB -0.879 41.288 42.059 0.179 0.000 0.908 46 L HN 0.356 nan 8.230 nan 0.000 0.437 47 A N -0.203 122.652 122.820 0.058 0.000 1.877 47 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 47 A C 2.336 179.829 177.584 -0.152 0.000 1.186 47 A CA 1.697 53.694 52.037 -0.067 0.000 0.620 47 A CB -0.771 18.129 19.000 -0.166 0.000 0.822 47 A HN 0.169 nan 8.150 nan 0.000 0.443 48 V N -0.271 119.543 119.914 -0.166 0.000 2.295 48 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 48 V C 2.504 178.460 176.094 -0.229 0.000 1.049 48 V CA 1.967 64.101 62.300 -0.277 0.000 1.024 48 V CB -0.801 30.708 31.823 -0.524 0.000 0.648 48 V HN 0.592 nan 8.190 nan 0.000 0.447 49 L N 0.737 121.826 121.223 -0.224 0.000 2.079 49 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 49 L C 2.355 179.165 176.870 -0.100 0.000 1.081 49 L CA 2.433 57.159 54.840 -0.190 0.000 0.752 49 L CB -0.762 41.147 42.059 -0.250 0.000 0.896 49 L HN 0.234 nan 8.230 nan 0.000 0.433 50 A N -1.356 121.425 122.820 -0.064 0.000 1.930 50 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 50 A C 2.118 179.696 177.584 -0.010 0.000 1.176 50 A CA 1.219 53.265 52.037 0.015 0.000 0.632 50 A CB -0.362 18.693 19.000 0.090 0.000 0.819 50 A HN 0.501 nan 8.150 nan 0.000 0.445 51 E N 0.210 120.362 120.200 -0.080 0.000 2.170 51 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 51 E C 0.472 177.016 176.600 -0.094 0.000 0.981 51 E CA 0.073 56.413 56.400 -0.100 0.000 0.830 51 E CB -0.102 29.496 29.700 -0.170 0.000 0.775 51 E HN 0.494 nan 8.360 nan 0.000 0.470 52 R N 0.076 120.512 120.500 -0.106 0.000 2.537 52 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 52 R C 0.968 177.235 176.300 -0.055 0.000 1.058 52 R CA 0.923 56.969 56.100 -0.091 0.000 1.057 52 R CB 0.388 30.627 30.300 -0.102 0.000 0.973 52 R HN 0.302 nan 8.270 nan 0.000 0.438 53 G N 0.705 109.478 108.800 -0.045 0.000 2.201 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 53 G C -0.118 174.768 174.900 -0.022 0.000 0.994 53 G CA -0.129 44.955 45.100 -0.026 0.000 0.644 53 G HN 0.807 nan 8.290 nan 0.000 0.508 54 A N 1.152 123.953 122.820 -0.033 0.000 2.273 54 A HA 0.762 5.082 4.320 -0.000 0.000 0.320 54 A C -2.131 175.431 177.584 -0.036 0.000 1.358 54 A CA -1.315 50.704 52.037 -0.030 0.000 0.910 54 A CB 0.713 19.694 19.000 -0.032 0.000 1.159 54 A HN 0.087 nan 8.150 nan 0.000 0.526 55 P HA 0.233 nan 4.420 nan 0.000 0.258 55 P C 1.193 178.474 177.300 -0.031 0.000 1.172 55 P CA 2.084 65.168 63.100 -0.028 0.000 0.762 55 P CB 0.639 32.328 31.700 -0.019 0.000 0.764 56 G N 2.298 111.075 108.800 -0.040 0.000 2.234 56 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.235 56 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.235 56 G C 0.495 175.352 174.900 -0.073 0.000 0.997 56 G CA -0.065 45.008 45.100 -0.045 0.000 0.623 56 G HN 0.851 nan 8.290 nan 0.000 0.514 57 A N 0.018 122.789 122.820 -0.082 0.000 2.483 57 A HA 0.557 4.877 4.320 -0.000 0.000 0.238 57 A C 1.147 178.644 177.584 -0.146 0.000 1.070 57 A CA 1.593 53.557 52.037 -0.123 0.000 0.770 57 A CB 0.264 19.194 19.000 -0.118 0.000 1.008 57 A HN 0.879 nan 8.150 nan 0.000 0.497 58 Q N 1.010 120.690 119.800 -0.200 0.000 2.245 58 Q HA 0.252 4.592 4.340 -0.000 0.000 0.236 58 Q C 0.126 176.009 176.000 -0.194 0.000 0.842 58 Q CA -0.221 55.471 55.803 -0.184 0.000 0.945 58 Q CB 0.069 28.687 28.738 -0.200 0.000 1.122 58 Q HN 0.452 nan 8.270 nan 0.000 0.506 59 L N 3.000 124.067 121.223 -0.259 0.000 2.480 59 L HA 0.320 4.660 4.340 -0.000 0.000 0.243 59 L C 0.073 176.787 176.870 -0.259 0.000 1.315 59 L CA 0.111 54.771 54.840 -0.300 0.000 1.231 59 L CB -0.328 41.423 42.059 -0.513 0.000 1.444 59 L HN 0.463 nan 8.230 nan 0.000 0.409 60 I N -1.877 118.567 120.570 -0.211 0.000 4.147 60 I HA 0.341 4.511 4.170 -0.000 0.000 0.329 60 I C -0.195 175.751 176.117 -0.285 0.000 1.424 60 I CA -0.090 61.070 61.300 -0.233 0.000 1.127 60 I CB 0.305 38.200 38.000 -0.175 0.000 1.128 60 I HN 0.332 nan 8.210 nan 0.000 0.417 61 T N -3.364 111.038 114.554 -0.253 0.000 2.893 61 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 61 T C 0.267 174.836 174.700 -0.218 0.000 1.027 61 T CA -0.504 61.439 62.100 -0.261 0.000 0.988 61 T CB 1.596 70.409 68.868 -0.092 0.000 1.043 61 T HN 0.147 nan 8.240 nan 0.000 0.461 62 Y N 1.028 121.358 120.300 0.052 0.000 2.181 62 Y HA 0.043 4.593 4.550 -0.000 0.000 0.288 62 Y C -0.664 175.308 175.900 0.120 0.000 1.146 62 Y CA 1.113 59.267 58.100 0.090 0.000 1.164 62 Y CB -1.958 36.560 38.460 0.097 0.000 0.982 62 Y HN 0.515 nan 8.280 nan 0.000 0.515 63 P HA -0.217 nan 4.420 nan 0.000 0.214 63 P C 1.144 178.580 177.300 0.226 0.000 1.163 63 P CA 2.232 65.450 63.100 0.198 0.000 0.883 63 P CB -0.131 31.649 31.700 0.133 0.000 0.788 64 R N -0.388 120.229 120.500 0.196 0.000 2.189 64 R HA 0.104 4.444 4.340 -0.000 0.000 0.218 64 R C 2.017 178.528 176.300 0.351 0.000 1.074 64 R CA 1.373 57.641 56.100 0.280 0.000 0.991 64 R CB -1.243 29.173 30.300 0.194 0.000 0.883 64 R HN 0.027 nan 8.270 nan 0.000 0.457 65 A N 1.863 124.838 122.820 0.258 0.000 1.930 65 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 65 A C 2.124 179.971 177.584 0.437 0.000 1.175 65 A CA 0.943 53.165 52.037 0.308 0.000 0.627 65 A CB -0.337 18.767 19.000 0.175 0.000 0.815 65 A HN 0.329 nan 8.150 nan 0.000 0.443 66 L N -0.695 120.744 121.223 0.360 0.000 2.093 66 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 66 L C 2.240 179.299 176.870 0.316 0.000 1.085 66 L CA 1.986 57.011 54.840 0.309 0.000 0.755 66 L CB -0.673 41.542 42.059 0.261 0.000 0.904 66 L HN 0.712 nan 8.230 nan 0.000 0.435 67 W N -0.787 120.625 121.300 0.186 0.000 2.355 67 W HA -0.292 4.368 4.660 -0.000 0.000 0.309 67 W C 2.197 178.825 176.519 0.181 0.000 1.206 67 W CA 1.291 58.732 57.345 0.160 0.000 1.284 67 W CB -0.874 28.679 29.460 0.155 0.000 1.145 67 W HN 0.462 nan 8.180 nan 0.000 0.502 68 W N 2.989 124.248 121.300 -0.068 0.000 2.338 68 W HA -0.282 4.378 4.660 -0.000 0.000 0.304 68 W C 2.888 179.314 176.519 -0.155 0.000 1.212 68 W CA 3.649 60.878 57.345 -0.194 0.000 1.264 68 W CB -0.780 28.668 29.460 -0.019 0.000 1.142 68 W HN -0.034 nan 8.180 nan 0.000 0.512 69 S N -0.201 115.342 115.700 -0.261 0.000 2.382 69 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 69 S C 1.758 176.094 174.600 -0.440 0.000 1.027 69 S CA 1.732 59.609 58.200 -0.539 0.000 0.991 69 S CB -1.089 62.068 63.200 -0.071 0.000 0.823 69 S HN 0.152 nan 8.310 nan 0.000 0.469 70 V N 3.619 123.367 119.914 -0.277 0.000 2.307 70 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 70 V C 2.802 178.681 176.094 -0.358 0.000 1.045 70 V CA 2.049 64.222 62.300 -0.212 0.000 1.024 70 V CB -1.016 30.773 31.823 -0.057 0.000 0.651 70 V HN 0.825 nan 8.190 nan 0.000 0.449 71 E N -0.261 119.575 120.200 -0.608 0.000 2.409 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 71 E C 1.795 178.089 176.600 -0.510 0.000 1.024 71 E CA 1.480 57.509 56.400 -0.618 0.000 0.861 71 E CB -0.334 28.870 29.700 -0.827 0.000 0.788 71 E HN 0.525 nan 8.360 nan 0.000 0.521 72 T N 0.609 114.807 114.554 -0.593 0.000 2.901 72 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 72 T C 1.999 176.504 174.700 -0.325 0.000 1.035 72 T CA 0.857 62.638 62.100 -0.532 0.000 1.142 72 T CB -0.092 68.229 68.868 -0.911 0.000 0.869 72 T HN 0.366 nan 8.240 nan 0.000 0.442 73 A N 1.873 124.526 122.820 -0.278 0.000 2.019 73 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 73 A C 2.423 180.024 177.584 0.028 0.000 1.164 73 A CA 2.020 54.007 52.037 -0.083 0.000 0.644 73 A CB -0.994 17.990 19.000 -0.028 0.000 0.805 73 A HN 0.604 nan 8.150 nan 0.000 0.449 74 T N -3.703 110.793 114.554 -0.097 0.000 3.129 74 T HA 0.145 4.495 4.350 -0.000 0.000 0.251 74 T C 0.997 175.550 174.700 -0.246 0.000 1.117 74 T CA 1.423 63.391 62.100 -0.219 0.000 1.034 74 T CB -0.752 67.957 68.868 -0.265 0.000 0.968 74 T HN 1.483 nan 8.240 nan 0.000 0.526 75 T N -1.356 113.073 114.554 -0.208 0.000 5.334 75 T HA -0.247 4.103 4.350 -0.000 0.000 0.288 75 T C 1.028 175.591 174.700 -0.229 0.000 1.733 75 T CA 0.668 62.655 62.100 -0.189 0.000 2.925 75 T CB -2.794 65.992 68.868 -0.137 0.000 1.649 75 T HN 0.352 nan 8.240 nan 0.000 1.007 76 V N 1.307 121.032 119.914 -0.315 0.000 2.323 76 V HA 0.255 4.375 4.120 -0.000 0.000 0.244 76 V C 2.537 178.384 176.094 -0.413 0.000 1.041 76 V CA 1.695 63.747 62.300 -0.414 0.000 1.025 76 V CB -1.360 30.099 31.823 -0.607 0.000 0.656 76 V HN 1.826 nan 8.190 nan 0.000 0.451 77 G N -0.602 107.975 108.800 -0.372 0.000 2.334 77 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.279 77 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.279 77 G C 0.250 175.100 174.900 -0.084 0.000 0.918 77 G CA 0.929 45.914 45.100 -0.191 0.000 1.314 77 G HN 0.552 nan 8.290 nan 0.000 0.463 78 Y N -0.115 120.201 120.300 0.027 0.000 2.193 78 Y HA 0.046 4.596 4.550 -0.000 0.000 0.285 78 Y C 2.644 178.619 175.900 0.125 0.000 1.166 78 Y CA 1.491 59.643 58.100 0.086 0.000 1.181 78 Y CB 0.119 38.665 38.460 0.144 0.000 0.976 78 Y HN 1.210 nan 8.280 nan 0.000 0.520 79 G N -0.232 108.774 108.800 0.344 0.000 2.148 79 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.203 79 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.203 79 G C 0.528 175.662 174.900 0.389 0.000 0.993 79 G CA 0.440 45.764 45.100 0.374 0.000 0.661 79 G HN 0.481 nan 8.290 nan 0.000 0.518 80 D N -0.083 120.524 120.400 0.345 0.000 2.234 80 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 80 D C 1.126 177.519 176.300 0.156 0.000 0.962 80 D CA 0.814 54.962 54.000 0.245 0.000 0.855 80 D CB 0.243 41.214 40.800 0.285 0.000 0.951 80 D HN 0.533 nan 8.370 nan 0.000 0.500 81 L N -0.366 120.987 121.223 0.217 0.000 2.445 81 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 81 L C -1.509 175.456 176.870 0.159 0.000 0.974 81 L CA -1.389 53.477 54.840 0.043 0.000 0.822 81 L CB 2.242 44.396 42.059 0.159 0.000 1.339 81 L HN 0.041 nan 8.230 nan 0.000 0.409 82 Y N 1.275 121.554 120.300 -0.035 0.000 2.662 82 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 82 Y C -3.167 172.611 175.900 -0.205 0.000 1.185 82 Y CA -2.491 55.581 58.100 -0.047 0.000 1.074 82 Y CB 0.660 39.187 38.460 0.110 0.000 1.330 82 Y HN 0.250 nan 8.280 nan 0.000 0.458 83 P HA 0.226 nan 4.420 nan 0.000 0.278 83 P C 0.341 177.694 177.300 0.089 0.000 1.238 83 P CA -0.228 62.827 63.100 -0.075 0.000 0.794 83 P CB 2.441 34.079 31.700 -0.103 0.000 0.955 84 V N -0.882 119.043 119.914 0.018 0.000 3.645 84 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 84 V C 0.895 176.990 176.094 0.002 0.000 1.356 84 V CA 0.684 63.011 62.300 0.045 0.000 1.051 84 V CB -0.570 31.271 31.823 0.031 0.000 0.828 84 V HN 0.637 nan 8.190 nan 0.000 0.441 85 T N -2.072 112.473 114.554 -0.016 0.000 2.927 85 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 85 T C 0.853 175.519 174.700 -0.056 0.000 0.998 85 T CA 0.138 62.221 62.100 -0.028 0.000 1.019 85 T CB 2.223 71.090 68.868 -0.001 0.000 1.061 85 T HN 0.143 nan 8.240 nan 0.000 0.518 86 L N 0.090 121.224 121.223 -0.148 0.000 2.017 86 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 86 L C 2.189 178.902 176.870 -0.261 0.000 1.073 86 L CA 1.517 56.182 54.840 -0.292 0.000 0.745 86 L CB -1.076 40.662 42.059 -0.535 0.000 0.894 86 L HN 0.854 nan 8.230 nan 0.000 0.432 87 W N -0.510 120.792 121.300 0.004 0.000 2.436 87 W HA 0.044 4.704 4.660 -0.000 0.000 0.284 87 W C 2.374 178.900 176.519 0.012 0.000 1.225 87 W CA 0.501 57.853 57.345 0.011 0.000 1.271 87 W CB -0.557 28.905 29.460 0.004 0.000 1.114 87 W HN 0.316 nan 8.180 nan 0.000 0.559 88 G N 0.490 109.397 108.800 0.179 0.000 2.422 88 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 88 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 88 G C 1.492 176.456 174.900 0.108 0.000 1.140 88 G CA 0.502 45.649 45.100 0.079 0.000 0.775 88 G HN 0.176 nan 8.290 nan 0.000 0.545 89 R N -0.675 119.879 120.500 0.090 0.000 2.090 89 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 89 R C 2.598 178.979 176.300 0.134 0.000 1.110 89 R CA 1.056 57.218 56.100 0.103 0.000 0.973 89 R CB -0.528 29.794 30.300 0.037 0.000 0.869 89 R HN 0.354 nan 8.270 nan 0.000 0.440 90 C N -0.091 119.296 119.300 0.145 0.000 2.440 90 C HA -0.039 4.421 4.460 -0.000 0.000 0.278 90 C C 2.632 177.751 174.990 0.216 0.000 1.295 90 C CA 0.382 59.512 59.018 0.186 0.000 1.738 90 C CB -0.530 27.390 27.740 0.301 0.000 1.987 90 C HN 0.283 nan 8.230 nan 0.000 0.492 91 V N 1.355 121.419 119.914 0.249 0.000 2.343 91 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 91 V C 2.709 178.980 176.094 0.295 0.000 1.051 91 V CA 2.205 64.657 62.300 0.254 0.000 1.036 91 V CB -1.188 30.792 31.823 0.260 0.000 0.654 91 V HN 0.598 nan 8.190 nan 0.000 0.451 92 A N -0.251 122.790 122.820 0.367 0.000 1.908 92 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 92 A C 2.382 180.073 177.584 0.177 0.000 1.181 92 A CA 2.159 54.439 52.037 0.404 0.000 0.627 92 A CB -0.715 18.580 19.000 0.492 0.000 0.818 92 A HN 0.348 nan 8.150 nan 0.000 0.445 93 V N -0.384 119.617 119.914 0.146 0.000 2.407 93 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 93 V C 2.560 178.695 176.094 0.069 0.000 1.055 93 V CA 1.938 64.290 62.300 0.087 0.000 1.049 93 V CB -0.733 31.136 31.823 0.078 0.000 0.662 93 V HN 0.383 nan 8.190 nan 0.000 0.455 94 V N -0.361 119.607 119.914 0.091 0.000 2.343 94 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 94 V C 2.413 178.532 176.094 0.041 0.000 1.051 94 V CA 1.889 64.231 62.300 0.070 0.000 1.036 94 V CB -0.379 31.498 31.823 0.090 0.000 0.654 94 V HN 0.412 nan 8.190 nan 0.000 0.451 95 V N -0.514 119.423 119.914 0.037 0.000 2.343 95 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 95 V C 2.358 178.420 176.094 -0.053 0.000 1.051 95 V CA 2.385 64.667 62.300 -0.030 0.000 1.036 95 V CB -0.592 31.159 31.823 -0.120 0.000 0.654 95 V HN 0.453 nan 8.190 nan 0.000 0.451 96 M N -0.597 118.977 119.600 -0.044 0.000 2.065 96 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 96 M C 2.237 178.533 176.300 -0.006 0.000 1.069 96 M CA 1.844 57.121 55.300 -0.038 0.000 1.110 96 M CB -0.643 31.944 32.600 -0.021 0.000 1.328 96 M HN 0.214 nan 8.290 nan 0.000 0.405 97 V N 0.375 120.293 119.914 0.006 0.000 2.407 97 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 97 V C 2.601 178.700 176.094 0.008 0.000 1.055 97 V CA 1.961 64.268 62.300 0.012 0.000 1.049 97 V CB -1.230 30.603 31.823 0.017 0.000 0.662 97 V HN 0.540 nan 8.190 nan 0.000 0.455 98 A N 0.378 123.197 122.820 -0.002 0.000 1.898 98 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 98 A C 2.403 179.967 177.584 -0.034 0.000 1.181 98 A CA 1.855 53.880 52.037 -0.020 0.000 0.620 98 A CB -1.099 17.887 19.000 -0.024 0.000 0.819 98 A HN 0.512 nan 8.150 nan 0.000 0.442 99 G N 0.024 108.823 108.800 -0.000 0.000 2.414 99 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 99 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 99 G C 1.537 176.562 174.900 0.209 0.000 1.188 99 G CA 1.055 46.202 45.100 0.078 0.000 0.783 99 G HN 0.442 nan 8.290 nan 0.000 0.537 100 I N 0.923 121.579 120.570 0.144 0.000 2.208 100 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 100 I C 2.997 179.177 176.117 0.105 0.000 1.097 100 I CA 1.554 62.936 61.300 0.136 0.000 1.363 100 I CB -0.405 37.629 38.000 0.057 0.000 1.051 100 I HN 0.112 nan 8.210 nan 0.000 0.413 101 T N -0.185 114.395 114.554 0.044 0.000 2.777 101 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 101 T C 2.125 176.818 174.700 -0.011 0.000 1.040 101 T CA 1.709 63.818 62.100 0.014 0.000 1.141 101 T CB -0.138 68.728 68.868 -0.004 0.000 0.868 101 T HN 0.283 nan 8.240 nan 0.000 0.444 102 S N 0.997 116.654 115.700 -0.072 0.000 2.348 102 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 102 S C 1.725 176.220 174.600 -0.175 0.000 1.033 102 S CA 1.113 59.205 58.200 -0.180 0.000 1.010 102 S CB -0.547 62.445 63.200 -0.347 0.000 0.891 102 S HN 0.473 nan 8.310 nan 0.000 0.442 103 F N 1.728 121.673 119.950 -0.009 0.000 2.216 103 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 103 F C 2.636 178.435 175.800 -0.001 0.000 1.085 103 F CA 0.773 58.771 58.000 -0.004 0.000 1.326 103 F CB -0.780 38.213 39.000 -0.013 0.000 1.027 103 F HN 0.312 nan 8.300 nan 0.000 0.497 104 G N -0.082 108.813 108.800 0.159 0.000 2.408 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G C 1.663 176.590 174.900 0.045 0.000 1.150 104 G CA 0.534 45.686 45.100 0.086 0.000 0.776 104 G HN 0.369 nan 8.290 nan 0.000 0.542 105 L N 0.534 121.771 121.223 0.024 0.000 2.093 105 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 105 L C 2.836 179.713 176.870 0.011 0.000 1.085 105 L CA 0.758 55.599 54.840 0.002 0.000 0.755 105 L CB -0.058 41.992 42.059 -0.015 0.000 0.904 105 L HN 0.102 nan 8.230 nan 0.000 0.435 106 V N -0.652 119.285 119.914 0.038 0.000 2.358 106 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 106 V C 2.491 178.622 176.094 0.062 0.000 1.047 106 V CA 2.246 64.590 62.300 0.073 0.000 1.035 106 V CB -0.763 31.122 31.823 0.104 0.000 0.658 106 V HN 0.505 nan 8.190 nan 0.000 0.452 107 T N 0.480 115.070 114.554 0.060 0.000 2.746 107 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 107 T C 2.041 176.726 174.700 -0.025 0.000 1.039 107 T CA 1.603 63.723 62.100 0.034 0.000 1.142 107 T CB -0.379 68.518 68.868 0.048 0.000 0.866 107 T HN 0.569 nan 8.240 nan 0.000 0.444 108 A N 1.177 123.976 122.820 -0.034 0.000 1.969 108 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 108 A C 2.578 180.063 177.584 -0.165 0.000 1.169 108 A CA 1.641 53.630 52.037 -0.079 0.000 0.635 108 A CB -0.869 18.097 19.000 -0.057 0.000 0.810 108 A HN 0.500 nan 8.150 nan 0.000 0.445 109 A N -0.277 122.445 122.820 -0.163 0.000 1.929 109 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 109 A C 2.119 179.437 177.584 -0.444 0.000 1.176 109 A CA 1.261 53.100 52.037 -0.331 0.000 0.628 109 A CB -0.496 18.392 19.000 -0.186 0.000 0.816 109 A HN 0.453 nan 8.150 nan 0.000 0.444 110 L N -0.772 120.324 121.223 -0.210 0.000 2.056 110 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 110 L C 3.091 179.645 176.870 -0.526 0.000 1.078 110 L CA 1.004 55.686 54.840 -0.262 0.000 0.749 110 L CB -0.535 41.405 42.059 -0.198 0.000 0.901 110 L HN 0.437 nan 8.230 nan 0.000 0.433 111 A N -0.313 122.322 122.820 -0.308 0.000 1.902 111 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 111 A C 2.359 179.832 177.584 -0.184 0.000 1.181 111 A CA 2.301 54.231 52.037 -0.178 0.000 0.623 111 A CB -0.902 18.046 19.000 -0.086 0.000 0.818 111 A HN 0.380 nan 8.150 nan 0.000 0.443 112 T N -1.614 112.751 114.554 -0.315 0.000 2.746 112 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 112 T C 1.498 176.021 174.700 -0.294 0.000 1.039 112 T CA 1.494 63.354 62.100 -0.399 0.000 1.142 112 T CB -0.332 68.077 68.868 -0.765 0.000 0.866 112 T HN 0.743 nan 8.240 nan 0.000 0.444 113 W N 1.562 122.546 121.300 -0.527 0.000 2.358 113 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 113 W C 1.451 178.025 176.519 0.093 0.000 1.208 113 W CA 0.493 57.735 57.345 -0.172 0.000 1.274 113 W CB -0.758 28.701 29.460 -0.002 0.000 1.138 113 W HN 0.154 nan 8.180 nan 0.000 0.515 114 F N -0.045 119.836 119.950 -0.115 0.000 2.186 114 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 114 F C 2.412 178.111 175.800 -0.168 0.000 1.090 114 F CA 1.142 58.986 58.000 -0.260 0.000 1.307 114 F CB -1.561 37.342 39.000 -0.161 0.000 1.019 114 F HN -0.288 nan 8.300 nan 0.000 0.489 115 V N -0.065 119.896 119.914 0.080 0.000 2.358 115 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 115 V C 2.665 178.769 176.094 0.017 0.000 1.047 115 V CA 1.940 64.254 62.300 0.023 0.000 1.035 115 V CB -1.412 30.405 31.823 -0.010 0.000 0.658 115 V HN 0.423 nan 8.190 nan 0.000 0.452 116 G N -0.320 108.496 108.800 0.027 0.000 2.402 116 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 116 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 116 G C 1.870 176.803 174.900 0.055 0.000 1.162 116 G CA 1.224 46.360 45.100 0.061 0.000 0.777 116 G HN 0.526 nan 8.290 nan 0.000 0.539 117 R N 0.535 121.044 120.500 0.016 0.000 2.096 117 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 117 R C 2.252 178.535 176.300 -0.029 0.000 1.127 117 R CA 2.080 58.166 56.100 -0.023 0.000 0.968 117 R CB -1.010 29.199 30.300 -0.153 0.000 0.861 117 R HN 0.511 nan 8.270 nan 0.000 0.440 118 E N 0.587 120.765 120.200 -0.037 0.000 2.106 118 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 118 E C 2.191 178.788 176.600 -0.004 0.000 0.984 118 E CA 1.556 57.933 56.400 -0.038 0.000 0.806 118 E CB -0.070 29.602 29.700 -0.048 0.000 0.750 118 E HN 0.767 nan 8.360 nan 0.000 0.458 119 Q N 0.016 119.829 119.800 0.022 0.000 2.124 119 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 119 Q C 2.116 178.166 176.000 0.083 0.000 0.977 119 Q CA 1.560 57.404 55.803 0.068 0.000 0.850 119 Q CB -0.095 28.710 28.738 0.112 0.000 0.901 119 Q HN 0.446 nan 8.270 nan 0.000 0.429 120 E N 0.590 120.825 120.200 0.058 0.000 2.051 120 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 120 E C 2.039 178.660 176.600 0.035 0.000 0.991 120 E CA 0.755 57.185 56.400 0.050 0.000 0.799 120 E CB -0.146 29.583 29.700 0.049 0.000 0.748 120 E HN 0.188 nan 8.360 nan 0.000 0.449 121 R N 0.675 121.185 120.500 0.016 0.000 2.127 121 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 121 R C 2.343 178.648 176.300 0.009 0.000 1.134 121 R CA 1.836 57.937 56.100 0.002 0.000 0.975 121 R CB -0.112 30.175 30.300 -0.023 0.000 0.865 121 R HN 0.045 nan 8.270 nan 0.000 0.447 122 R N 0.278 120.791 120.500 0.021 0.000 2.297 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.197 122 R C 1.439 177.771 176.300 0.054 0.000 0.943 122 R CA 0.958 57.074 56.100 0.027 0.000 1.038 122 R CB -0.888 29.423 30.300 0.019 0.000 0.957 122 R HN 0.526 nan 8.270 nan 0.000 0.484 123 G N -0.197 108.638 108.800 0.059 0.000 2.182 123 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 123 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 123 G C 0.065 175.016 174.900 0.085 0.000 1.042 123 G CA 0.419 45.552 45.100 0.055 0.000 0.775 123 G HN 0.883 nan 8.290 nan 0.000 0.501 124 H N 0.000 119.072 119.070 0.003 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.050 56.048 0.004 0.000 1.023 124 H CB 0.000 29.763 29.762 0.001 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496