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 1qsd_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQLDIKVKAL KRLTKEEGYY QQELKDQEAH VAKLKEDKSV DPYDLKKQEE DATA SEQUENCE VLDDTKRLLP TLYEKIREFK EDLEQFLKTY QGTEDVSDAR SAITSAQELL DATA SEQUENCE DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.686 174.700 -0.024 0.000 1.109 4 T CA 0.000 62.114 62.100 0.023 0.000 1.349 4 T CB 0.000 68.907 68.868 0.066 0.000 0.612 5 Q N -0.353 119.438 119.800 -0.014 0.000 2.135 5 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 5 Q C 1.915 177.697 176.000 -0.363 0.000 0.981 5 Q CA 1.741 57.456 55.803 -0.146 0.000 0.856 5 Q CB -0.215 28.483 28.738 -0.067 0.000 0.902 5 Q HN 0.634 nan 8.270 nan 0.000 0.425 6 L N 1.308 122.385 121.223 -0.242 0.000 1.970 6 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 6 L C 1.538 178.267 176.870 -0.235 0.000 1.071 6 L CA 2.221 56.875 54.840 -0.310 0.000 0.751 6 L CB -0.695 41.322 42.059 -0.070 0.000 0.889 6 L HN 0.214 nan 8.230 nan 0.000 0.432 7 D N -0.311 120.014 120.400 -0.126 0.000 2.149 7 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 7 D C 2.336 178.567 176.300 -0.116 0.000 0.990 7 D CA 1.938 55.882 54.000 -0.094 0.000 0.839 7 D CB -0.209 40.561 40.800 -0.050 0.000 0.948 7 D HN 0.473 nan 8.370 nan 0.000 0.460 8 I N 0.794 121.278 120.570 -0.145 0.000 2.202 8 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 8 I C 2.325 178.333 176.117 -0.181 0.000 1.091 8 I CA 1.125 62.338 61.300 -0.144 0.000 1.368 8 I CB -0.077 37.836 38.000 -0.145 0.000 1.058 8 I HN -0.076 nan 8.210 nan 0.000 0.410 9 K N 0.286 120.524 120.400 -0.271 0.000 2.057 9 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 9 K C 2.080 178.579 176.600 -0.169 0.000 1.049 9 K CA 1.294 57.411 56.287 -0.282 0.000 0.931 9 K CB -0.276 31.965 32.500 -0.431 0.000 0.714 9 K HN 0.144 nan 8.250 nan 0.000 0.440 10 V N 1.969 121.793 119.914 -0.150 0.000 2.255 10 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 10 V C 2.113 178.176 176.094 -0.053 0.000 1.051 10 V CA 1.798 64.047 62.300 -0.085 0.000 1.018 10 V CB -0.411 31.365 31.823 -0.078 0.000 0.641 10 V HN 0.298 nan 8.190 nan 0.000 0.445 11 K N 0.111 120.476 120.400 -0.058 0.000 2.057 11 K HA -0.148 4.171 4.320 -0.000 0.000 0.207 11 K C 2.326 178.920 176.600 -0.009 0.000 1.049 11 K CA 1.446 57.712 56.287 -0.036 0.000 0.931 11 K CB -0.487 31.989 32.500 -0.039 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.440 12 A N 1.429 124.244 122.820 -0.008 0.000 1.892 12 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 12 A C 2.110 179.815 177.584 0.200 0.000 1.188 12 A CA 1.491 53.576 52.037 0.079 0.000 0.631 12 A CB -0.595 18.381 19.000 -0.040 0.000 0.822 12 A HN 0.258 nan 8.150 nan 0.000 0.447 13 L N -0.253 121.058 121.223 0.148 0.000 2.027 13 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 13 L C 2.222 179.107 176.870 0.025 0.000 1.074 13 L CA 2.195 57.116 54.840 0.135 0.000 0.745 13 L CB -0.533 41.580 42.059 0.090 0.000 0.898 13 L HN 0.328 nan 8.230 nan 0.000 0.433 14 K N -0.851 119.547 120.400 -0.003 0.000 2.152 14 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 14 K C 2.018 178.576 176.600 -0.069 0.000 1.048 14 K CA 0.982 57.246 56.287 -0.038 0.000 0.933 14 K CB -0.137 32.342 32.500 -0.036 0.000 0.721 14 K HN 0.230 nan 8.250 nan 0.000 0.447 15 R N 0.836 121.303 120.500 -0.055 0.000 2.153 15 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 15 R C 2.226 178.441 176.300 -0.142 0.000 1.072 15 R CA 0.672 56.718 56.100 -0.090 0.000 0.990 15 R CB -0.692 29.579 30.300 -0.049 0.000 0.889 15 R HN 0.247 nan 8.270 nan 0.000 0.452 16 L N 0.765 121.911 121.223 -0.129 0.000 2.072 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 16 L C 2.361 179.094 176.870 -0.229 0.000 1.079 16 L CA 1.899 56.604 54.840 -0.226 0.000 0.752 16 L CB -0.671 41.206 42.059 -0.303 0.000 0.906 16 L HN 0.306 nan 8.230 nan 0.000 0.436 17 T N -3.141 111.316 114.554 -0.161 0.000 2.915 17 T HA -0.236 4.113 4.350 -0.000 0.000 0.269 17 T C 1.850 176.442 174.700 -0.180 0.000 1.071 17 T CA 1.041 63.059 62.100 -0.137 0.000 1.132 17 T CB -0.125 68.698 68.868 -0.077 0.000 0.878 17 T HN 0.188 nan 8.240 nan 0.000 0.479 18 K N 0.960 121.221 120.400 -0.232 0.000 2.155 18 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 18 K C 2.452 178.733 176.600 -0.531 0.000 1.052 18 K CA 1.198 57.266 56.287 -0.365 0.000 0.948 18 K CB -0.108 32.165 32.500 -0.377 0.000 0.728 18 K HN 0.624 nan 8.250 nan 0.000 0.448 19 E N 0.889 120.843 120.200 -0.411 0.000 2.077 19 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 19 E C 1.938 178.329 176.600 -0.348 0.000 0.989 19 E CA 1.043 57.212 56.400 -0.385 0.000 0.800 19 E CB -0.006 29.443 29.700 -0.418 0.000 0.746 19 E HN 0.226 nan 8.360 nan 0.000 0.452 20 E N 0.209 120.211 120.200 -0.331 0.000 2.085 20 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 20 E C 1.992 178.562 176.600 -0.049 0.000 0.994 20 E CA 1.472 57.727 56.400 -0.241 0.000 0.801 20 E CB -0.403 29.171 29.700 -0.210 0.000 0.743 20 E HN 0.408 nan 8.360 nan 0.000 0.453 21 G N -0.314 108.457 108.800 -0.049 0.000 2.408 21 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 21 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 21 G C 1.384 176.419 174.900 0.225 0.000 1.150 21 G CA 0.719 45.851 45.100 0.053 0.000 0.776 21 G HN 0.240 nan 8.290 nan 0.000 0.542 22 Y N 0.070 120.410 120.300 0.067 0.000 2.114 22 Y HA -0.029 4.520 4.550 -0.000 0.000 0.284 22 Y C 2.691 178.719 175.900 0.214 0.000 1.143 22 Y CA 0.093 58.272 58.100 0.131 0.000 1.135 22 Y CB -1.078 37.481 38.460 0.166 0.000 0.980 22 Y HN 0.225 nan 8.280 nan 0.000 0.499 23 Y N -0.098 120.282 120.300 0.133 0.000 2.274 23 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 23 Y C 2.578 178.496 175.900 0.029 0.000 1.145 23 Y CA 1.170 59.295 58.100 0.042 0.000 1.203 23 Y CB -0.936 37.514 38.460 -0.017 0.000 0.984 23 Y HN 0.139 nan 8.280 nan 0.000 0.533 24 Q N 0.081 120.003 119.800 0.203 0.000 2.297 24 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 24 Q C 1.923 177.983 176.000 0.099 0.000 0.962 24 Q CA 1.243 57.123 55.803 0.129 0.000 0.879 24 Q CB -0.030 28.777 28.738 0.115 0.000 0.947 24 Q HN 0.550 nan 8.270 nan 0.000 0.462 25 Q N -0.591 119.274 119.800 0.108 0.000 2.049 25 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 25 Q C 1.871 177.888 176.000 0.028 0.000 0.971 25 Q CA 0.955 56.797 55.803 0.065 0.000 0.833 25 Q CB -0.066 28.708 28.738 0.060 0.000 0.896 25 Q HN 0.308 nan 8.270 nan 0.000 0.434 26 E N 0.892 121.101 120.200 0.015 0.000 2.038 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 26 E C 2.048 178.640 176.600 -0.013 0.000 1.000 26 E CA 0.912 57.294 56.400 -0.030 0.000 0.803 26 E CB -0.123 29.523 29.700 -0.091 0.000 0.750 26 E HN 0.175 nan 8.360 nan 0.000 0.448 27 L N 1.699 122.926 121.223 0.008 0.000 2.012 27 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 27 L C 2.450 179.334 176.870 0.024 0.000 1.073 27 L CA 2.021 56.871 54.840 0.018 0.000 0.748 27 L CB -0.442 41.642 42.059 0.042 0.000 0.891 27 L HN -0.017 nan 8.230 nan 0.000 0.431 28 K N -0.896 119.522 120.400 0.030 0.000 2.097 28 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 28 K C 1.892 178.505 176.600 0.022 0.000 1.049 28 K CA 1.830 58.134 56.287 0.028 0.000 0.933 28 K CB -0.228 32.291 32.500 0.032 0.000 0.717 28 K HN 0.444 nan 8.250 nan 0.000 0.442 29 D N 0.023 120.431 120.400 0.014 0.000 2.178 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 29 D C 1.816 178.133 176.300 0.029 0.000 0.974 29 D CA 1.171 55.176 54.000 0.008 0.000 0.841 29 D CB 0.243 41.035 40.800 -0.013 0.000 0.953 29 D HN 0.291 nan 8.370 nan 0.000 0.478 30 Q N -0.267 119.551 119.800 0.030 0.000 2.123 30 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 30 Q C 2.003 178.038 176.000 0.058 0.000 0.966 30 Q CA 0.913 56.749 55.803 0.055 0.000 0.845 30 Q CB 0.043 28.795 28.738 0.024 0.000 0.907 30 Q HN 0.423 nan 8.270 nan 0.000 0.439 31 E N 0.510 120.731 120.200 0.035 0.000 2.150 31 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 31 E C 1.881 178.500 176.600 0.032 0.000 0.985 31 E CA 0.814 57.228 56.400 0.023 0.000 0.814 31 E CB -0.035 29.676 29.700 0.019 0.000 0.752 31 E HN 0.325 nan 8.360 nan 0.000 0.466 32 A N 0.919 123.768 122.820 0.048 0.000 1.902 32 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 32 A C 1.984 179.625 177.584 0.094 0.000 1.181 32 A CA 1.836 53.904 52.037 0.053 0.000 0.623 32 A CB -0.647 18.378 19.000 0.041 0.000 0.818 32 A HN 0.264 nan 8.150 nan 0.000 0.443 33 H N -0.027 119.033 119.070 -0.017 0.000 2.321 33 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 33 H C 1.926 177.240 175.328 -0.023 0.000 1.087 33 H CA 1.937 57.972 56.048 -0.021 0.000 1.319 33 H CB -0.477 29.269 29.762 -0.027 0.000 1.379 33 H HN 0.118 nan 8.280 nan 0.000 0.501 34 V N 0.841 120.703 119.914 -0.087 0.000 2.407 34 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 34 V C 2.790 178.830 176.094 -0.091 0.000 1.055 34 V CA 1.539 63.746 62.300 -0.155 0.000 1.049 34 V CB -1.308 30.462 31.823 -0.090 0.000 0.662 34 V HN 0.648 nan 8.190 nan 0.000 0.455 35 A N -0.298 122.502 122.820 -0.033 0.000 1.883 35 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 35 A C 2.323 179.898 177.584 -0.016 0.000 1.186 35 A CA 2.151 54.178 52.037 -0.016 0.000 0.624 35 A CB -0.475 18.527 19.000 0.003 0.000 0.822 35 A HN 0.517 nan 8.150 nan 0.000 0.444 36 K N -0.601 119.800 120.400 0.000 0.000 2.057 36 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 36 K C 1.854 178.443 176.600 -0.019 0.000 1.049 36 K CA 1.406 57.700 56.287 0.011 0.000 0.931 36 K CB -0.346 32.191 32.500 0.061 0.000 0.714 36 K HN 0.496 nan 8.250 nan 0.000 0.440 37 L N 0.534 121.715 121.223 -0.070 0.000 2.217 37 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 37 L C 2.417 179.250 176.870 -0.062 0.000 1.107 37 L CA 0.984 55.772 54.840 -0.087 0.000 0.783 37 L CB -0.221 41.735 42.059 -0.171 0.000 0.919 37 L HN 0.126 nan 8.230 nan 0.000 0.442 38 K N 0.304 120.669 120.400 -0.058 0.000 2.155 38 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 38 K C 1.913 178.499 176.600 -0.024 0.000 1.052 38 K CA 0.980 57.242 56.287 -0.040 0.000 0.948 38 K CB 0.195 32.672 32.500 -0.038 0.000 0.728 38 K HN 0.314 nan 8.250 nan 0.000 0.448 39 E N 0.487 120.676 120.200 -0.019 0.000 2.107 39 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 39 E C 0.175 176.770 176.600 -0.008 0.000 0.982 39 E CA 0.402 56.796 56.400 -0.010 0.000 0.809 39 E CB 0.038 29.735 29.700 -0.005 0.000 0.756 39 E HN 0.183 nan 8.360 nan 0.000 0.459 40 D N 0.855 121.249 120.400 -0.010 0.000 2.344 40 D HA -0.002 4.638 4.640 -0.000 0.000 0.253 40 D C 0.250 176.544 176.300 -0.009 0.000 1.255 40 D CA 0.110 54.106 54.000 -0.007 0.000 0.894 40 D CB 0.787 41.584 40.800 -0.006 0.000 1.067 40 D HN -0.216 nan 8.370 nan 0.000 0.492 41 K N 0.913 121.310 120.400 -0.005 0.000 2.504 41 K HA -0.055 4.265 4.320 -0.000 0.000 0.195 41 K C 1.851 178.450 176.600 -0.002 0.000 1.036 41 K CA 0.388 56.673 56.287 -0.004 0.000 0.984 41 K CB 0.024 32.523 32.500 -0.002 0.000 0.788 41 K HN 0.360 nan 8.250 nan 0.000 0.488 42 S N -0.855 114.845 115.700 -0.001 0.000 2.489 42 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 42 S C 0.770 175.372 174.600 0.003 0.000 0.995 42 S CA -0.271 57.930 58.200 0.002 0.000 0.934 42 S CB -0.185 63.017 63.200 0.003 0.000 0.771 42 S HN -0.103 nan 8.310 nan 0.000 0.522 43 V N 3.199 123.112 119.914 -0.002 0.000 2.585 43 V HA 0.144 4.264 4.120 -0.000 0.000 0.296 43 V C 0.380 176.475 176.094 0.001 0.000 1.035 43 V CA -0.357 61.940 62.300 -0.005 0.000 1.084 43 V CB 0.328 32.139 31.823 -0.021 0.000 0.953 43 V HN 0.467 nan 8.190 nan 0.000 0.483 44 D N 7.587 127.995 120.400 0.013 0.000 2.450 44 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 44 D C -1.025 175.296 176.300 0.035 0.000 1.162 44 D CA -1.000 53.021 54.000 0.035 0.000 0.879 44 D CB 1.222 42.059 40.800 0.061 0.000 1.163 44 D HN 0.288 nan 8.370 nan 0.000 0.472 45 P HA -0.254 nan 4.420 nan 0.000 0.217 45 P C 1.038 178.377 177.300 0.064 0.000 1.151 45 P CA 1.220 64.345 63.100 0.043 0.000 0.849 45 P CB -0.107 31.623 31.700 0.050 0.000 0.787 46 Y N 1.402 121.693 120.300 -0.015 0.000 2.242 46 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 46 Y C 1.955 177.844 175.900 -0.019 0.000 1.137 46 Y CA 1.528 59.619 58.100 -0.015 0.000 1.181 46 Y CB -0.809 37.645 38.460 -0.010 0.000 0.989 46 Y HN -0.131 nan 8.280 nan 0.000 0.527 47 D N -0.014 120.283 120.400 -0.172 0.000 2.144 47 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 47 D C 2.186 178.355 176.300 -0.219 0.000 0.978 47 D CA 1.276 55.134 54.000 -0.237 0.000 0.833 47 D CB -0.404 40.339 40.800 -0.096 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.470 48 L N 1.344 122.478 121.223 -0.148 0.000 2.027 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 48 L C 2.054 178.835 176.870 -0.149 0.000 1.074 48 L CA 1.803 56.561 54.840 -0.138 0.000 0.745 48 L CB -0.463 41.544 42.059 -0.086 0.000 0.898 48 L HN -0.240 nan 8.230 nan 0.000 0.433 49 K N 0.233 120.548 120.400 -0.141 0.000 2.063 49 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 49 K C 2.073 178.571 176.600 -0.170 0.000 1.048 49 K CA 1.738 57.953 56.287 -0.119 0.000 0.928 49 K CB -0.193 32.276 32.500 -0.052 0.000 0.713 49 K HN 0.365 nan 8.250 nan 0.000 0.442 50 K N -0.281 119.936 120.400 -0.305 0.000 2.074 50 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 50 K C 2.332 178.837 176.600 -0.159 0.000 1.048 50 K CA 1.857 57.979 56.287 -0.274 0.000 0.926 50 K CB -0.133 32.140 32.500 -0.377 0.000 0.713 50 K HN 0.108 nan 8.250 nan 0.000 0.444 51 Q N 0.766 120.468 119.800 -0.163 0.000 2.123 51 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 51 Q C 1.573 177.514 176.000 -0.098 0.000 0.966 51 Q CA 1.404 57.128 55.803 -0.131 0.000 0.845 51 Q CB 0.241 28.852 28.738 -0.212 0.000 0.907 51 Q HN 0.295 nan 8.270 nan 0.000 0.439 52 E N 0.042 120.184 120.200 -0.097 0.000 2.047 52 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 52 E C 1.856 178.429 176.600 -0.046 0.000 0.987 52 E CA 1.179 57.541 56.400 -0.064 0.000 0.799 52 E CB -0.168 29.498 29.700 -0.056 0.000 0.752 52 E HN 0.519 nan 8.360 nan 0.000 0.449 53 E N 1.345 121.516 120.200 -0.048 0.000 2.097 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 53 E C 2.154 178.737 176.600 -0.029 0.000 1.000 53 E CA 1.555 57.936 56.400 -0.032 0.000 0.804 53 E CB -0.135 29.546 29.700 -0.031 0.000 0.740 53 E HN 0.073 nan 8.360 nan 0.000 0.454 54 V N 1.270 121.161 119.914 -0.037 0.000 2.343 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 54 V C 2.567 178.646 176.094 -0.026 0.000 1.051 54 V CA 1.599 63.880 62.300 -0.031 0.000 1.036 54 V CB -0.587 31.218 31.823 -0.031 0.000 0.654 54 V HN 0.298 nan 8.190 nan 0.000 0.451 55 L N 0.600 121.807 121.223 -0.025 0.000 2.012 55 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 55 L C 2.100 178.964 176.870 -0.011 0.000 1.073 55 L CA 2.190 57.020 54.840 -0.017 0.000 0.748 55 L CB -0.957 41.092 42.059 -0.017 0.000 0.891 55 L HN 0.320 nan 8.230 nan 0.000 0.431 56 D N -0.350 120.043 120.400 -0.011 0.000 2.149 56 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 56 D C 1.796 178.095 176.300 -0.001 0.000 0.990 56 D CA 1.502 55.500 54.000 -0.003 0.000 0.839 56 D CB -0.241 40.556 40.800 -0.004 0.000 0.948 56 D HN 0.452 nan 8.370 nan 0.000 0.460 57 D N -0.389 120.006 120.400 -0.009 0.000 2.084 57 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 57 D C 2.030 178.323 176.300 -0.012 0.000 0.985 57 D CA 1.408 55.402 54.000 -0.009 0.000 0.826 57 D CB -0.485 40.305 40.800 -0.016 0.000 0.978 57 D HN 0.091 nan 8.370 nan 0.000 0.456 58 T N 0.841 115.380 114.554 -0.024 0.000 2.624 58 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 58 T C 1.793 176.494 174.700 0.000 0.000 1.041 58 T CA 1.454 63.533 62.100 -0.035 0.000 1.159 58 T CB -0.237 68.605 68.868 -0.043 0.000 0.863 58 T HN 0.170 nan 8.240 nan 0.000 0.434 59 K N 0.799 121.206 120.400 0.013 0.000 2.063 59 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 59 K C 2.536 179.160 176.600 0.040 0.000 1.048 59 K CA 1.311 57.618 56.287 0.034 0.000 0.928 59 K CB -0.233 32.286 32.500 0.032 0.000 0.713 59 K HN 0.414 nan 8.250 nan 0.000 0.442 60 R N 1.474 121.991 120.500 0.028 0.000 2.200 60 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 60 R C 1.984 178.303 176.300 0.032 0.000 1.127 60 R CA 1.211 57.329 56.100 0.029 0.000 0.989 60 R CB -0.473 29.839 30.300 0.019 0.000 0.869 60 R HN 0.225 nan 8.270 nan 0.000 0.459 61 L N 0.784 122.030 121.223 0.038 0.000 2.156 61 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 61 L C 2.355 179.236 176.870 0.018 0.000 1.095 61 L CA 0.741 55.616 54.840 0.058 0.000 0.770 61 L CB -0.080 42.051 42.059 0.120 0.000 0.914 61 L HN 0.280 nan 8.230 nan 0.000 0.439 62 L N -0.313 120.912 121.223 0.004 0.000 2.027 62 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 62 L C -0.214 176.577 176.870 -0.130 0.000 1.074 62 L CA 1.238 56.002 54.840 -0.127 0.000 0.745 62 L CB -1.877 40.185 42.059 0.004 0.000 0.898 62 L HN 0.220 nan 8.230 nan 0.000 0.433 63 P HA -0.188 nan 4.420 nan 0.000 0.214 63 P C 1.657 178.994 177.300 0.062 0.000 1.163 63 P CA 2.164 65.356 63.100 0.153 0.000 0.889 63 P CB -0.253 31.507 31.700 0.100 0.000 0.790 64 T N -2.404 112.148 114.554 -0.002 0.000 2.881 64 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 64 T C 1.707 176.347 174.700 -0.100 0.000 1.068 64 T CA 0.866 62.947 62.100 -0.031 0.000 1.131 64 T CB -1.131 67.722 68.868 -0.025 0.000 0.871 64 T HN -0.072 nan 8.240 nan 0.000 0.479 65 L N -0.126 120.982 121.223 -0.191 0.000 2.109 65 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 65 L C 2.116 178.791 176.870 -0.325 0.000 1.086 65 L CA 1.384 56.024 54.840 -0.332 0.000 0.760 65 L CB -0.920 40.857 42.059 -0.469 0.000 0.910 65 L HN 0.193 nan 8.230 nan 0.000 0.437 66 Y N 0.218 120.460 120.300 -0.097 0.000 2.263 66 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 66 Y C 2.509 178.360 175.900 -0.082 0.000 1.130 66 Y CA 1.252 59.301 58.100 -0.084 0.000 1.179 66 Y CB -0.534 37.897 38.460 -0.050 0.000 0.998 66 Y HN 0.311 nan 8.280 nan 0.000 0.532 67 E N 0.285 120.529 120.200 0.073 0.000 2.058 67 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 67 E C 1.999 178.586 176.600 -0.022 0.000 0.997 67 E CA 1.457 57.875 56.400 0.031 0.000 0.801 67 E CB -0.136 29.577 29.700 0.021 0.000 0.746 67 E HN 0.429 nan 8.360 nan 0.000 0.450 68 K N 0.313 120.639 120.400 -0.123 0.000 2.148 68 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 68 K C 2.114 178.476 176.600 -0.398 0.000 1.050 68 K CA 0.731 56.844 56.287 -0.290 0.000 0.942 68 K CB -0.001 32.211 32.500 -0.479 0.000 0.724 68 K HN 0.153 nan 8.250 nan 0.000 0.446 69 I N 0.736 121.150 120.570 -0.260 0.000 2.252 69 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 69 I C 2.707 178.820 176.117 -0.006 0.000 1.102 69 I CA 1.015 62.220 61.300 -0.157 0.000 1.385 69 I CB -0.201 37.758 38.000 -0.068 0.000 1.064 69 I HN 0.181 nan 8.210 nan 0.000 0.414 70 R N 1.329 121.844 120.500 0.024 0.000 2.073 70 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 70 R C 2.100 178.458 176.300 0.095 0.000 1.134 70 R CA 1.738 57.871 56.100 0.055 0.000 0.952 70 R CB -0.131 30.197 30.300 0.047 0.000 0.850 70 R HN 0.380 nan 8.270 nan 0.000 0.433 71 E N -0.297 119.978 120.200 0.126 0.000 2.058 71 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 71 E C 1.907 178.686 176.600 0.298 0.000 0.997 71 E CA 1.541 58.060 56.400 0.199 0.000 0.801 71 E CB -0.216 29.638 29.700 0.257 0.000 0.746 71 E HN 0.288 nan 8.360 nan 0.000 0.450 72 F N 1.360 121.300 119.950 -0.016 0.000 2.216 72 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 72 F C 2.286 178.072 175.800 -0.023 0.000 1.085 72 F CA 0.922 58.905 58.000 -0.029 0.000 1.326 72 F CB -0.496 38.479 39.000 -0.042 0.000 1.027 72 F HN -0.081 nan 8.300 nan 0.000 0.497 73 K N 0.641 121.153 120.400 0.186 0.000 2.025 73 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 73 K C 1.888 178.533 176.600 0.074 0.000 1.049 73 K CA 1.658 58.004 56.287 0.097 0.000 0.933 73 K CB -0.129 32.412 32.500 0.069 0.000 0.714 73 K HN 0.256 nan 8.250 nan 0.000 0.438 74 E N 0.340 120.587 120.200 0.078 0.000 2.150 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 74 E C 1.617 178.249 176.600 0.054 0.000 0.985 74 E CA 1.256 57.692 56.400 0.060 0.000 0.814 74 E CB -0.039 29.696 29.700 0.058 0.000 0.752 74 E HN 0.370 nan 8.360 nan 0.000 0.466 75 D N 0.632 121.059 120.400 0.044 0.000 2.117 75 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 75 D C 1.869 178.189 176.300 0.033 0.000 0.982 75 D CA 0.526 54.534 54.000 0.013 0.000 0.828 75 D CB 0.040 40.797 40.800 -0.072 0.000 0.967 75 D HN 0.036 nan 8.370 nan 0.000 0.464 76 L N 0.944 122.178 121.223 0.018 0.000 2.056 76 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 76 L C 1.914 178.843 176.870 0.099 0.000 1.078 76 L CA 1.758 56.617 54.840 0.032 0.000 0.749 76 L CB -0.718 41.339 42.059 -0.003 0.000 0.901 76 L HN 0.077 nan 8.230 nan 0.000 0.433 77 E N -1.008 119.235 120.200 0.072 0.000 2.051 77 E HA -0.306 4.044 4.350 -0.000 0.000 0.192 77 E C 2.138 178.785 176.600 0.077 0.000 0.991 77 E CA 1.354 57.793 56.400 0.065 0.000 0.799 77 E CB -0.135 29.593 29.700 0.047 0.000 0.748 77 E HN 0.475 nan 8.360 nan 0.000 0.449 78 Q N 0.340 120.190 119.800 0.084 0.000 2.084 78 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 78 Q C 1.780 177.847 176.000 0.111 0.000 0.978 78 Q CA 1.289 57.140 55.803 0.080 0.000 0.844 78 Q CB -0.341 28.440 28.738 0.071 0.000 0.898 78 Q HN 0.304 nan 8.270 nan 0.000 0.426 79 F N -0.146 119.800 119.950 -0.005 0.000 2.134 79 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 79 F C 1.475 177.291 175.800 0.027 0.000 1.097 79 F CA 1.314 59.316 58.000 0.003 0.000 1.264 79 F CB -0.116 38.865 39.000 -0.032 0.000 1.001 79 F HN 0.096 nan 8.300 nan 0.000 0.479 80 L N 0.152 121.431 121.223 0.094 0.000 2.141 80 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 80 L C 2.309 179.176 176.870 -0.005 0.000 1.094 80 L CA 1.267 56.113 54.840 0.011 0.000 0.763 80 L CB -0.654 41.436 42.059 0.052 0.000 0.908 80 L HN 0.080 nan 8.230 nan 0.000 0.437 81 K N -0.416 119.982 120.400 -0.003 0.000 2.281 81 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 81 K C 1.396 177.979 176.600 -0.029 0.000 1.046 81 K CA 1.736 58.019 56.287 -0.006 0.000 0.938 81 K CB -0.130 32.371 32.500 0.001 0.000 0.737 81 K HN 0.444 nan 8.250 nan 0.000 0.458 82 T N -3.388 111.123 114.554 -0.072 0.000 3.200 82 T HA 0.073 4.423 4.350 -0.000 0.000 0.284 82 T C -0.261 174.358 174.700 -0.136 0.000 1.009 82 T CA -0.647 61.397 62.100 -0.094 0.000 0.907 82 T CB -0.274 68.537 68.868 -0.096 0.000 1.120 82 T HN 0.020 nan 8.240 nan 0.000 0.534 83 Y N 2.693 122.819 120.300 -0.290 0.000 2.442 83 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 83 Y C 1.017 176.817 175.900 -0.166 0.000 1.129 83 Y CA -0.254 57.653 58.100 -0.321 0.000 1.365 83 Y CB 0.757 39.033 38.460 -0.307 0.000 1.233 83 Y HN 0.196 nan 8.280 nan 0.000 0.529 84 Q N 4.016 123.394 119.800 -0.703 0.000 2.149 84 Q HA 0.228 4.567 4.340 -0.000 0.000 0.221 84 Q C 0.800 176.396 176.000 -0.674 0.000 0.807 84 Q CA 0.003 55.492 55.803 -0.523 0.000 1.000 84 Q CB 1.017 29.580 28.738 -0.292 0.000 1.157 84 Q HN 0.959 nan 8.270 nan 0.000 0.487 85 G N 0.152 108.131 108.800 -1.367 0.000 2.583 85 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.275 85 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.275 85 G C 0.426 175.141 174.900 -0.309 0.000 1.342 85 G CA 0.175 44.819 45.100 -0.760 0.000 1.030 85 G HN 0.084 nan 8.290 nan 0.000 0.520 86 T N -0.981 113.543 114.554 -0.050 0.000 3.054 86 T HA 0.206 4.556 4.350 -0.000 0.000 0.255 86 T C 0.722 175.494 174.700 0.120 0.000 1.035 86 T CA 0.031 62.148 62.100 0.028 0.000 0.941 86 T CB -0.319 68.554 68.868 0.008 0.000 1.026 86 T HN 0.512 nan 8.240 nan 0.000 0.533 87 E N 2.180 122.526 120.200 0.243 0.000 2.373 87 E HA 0.139 4.489 4.350 -0.000 0.000 0.263 87 E C -0.590 176.117 176.600 0.177 0.000 1.073 87 E CA -0.419 56.101 56.400 0.200 0.000 0.894 87 E CB 0.574 30.396 29.700 0.204 0.000 1.008 87 E HN 0.228 nan 8.360 nan 0.000 0.420 88 D N 1.549 122.006 120.400 0.096 0.000 2.343 88 D HA -0.009 4.631 4.640 -0.000 0.000 0.255 88 D C 0.381 176.707 176.300 0.043 0.000 1.187 88 D CA -0.298 53.742 54.000 0.067 0.000 0.875 88 D CB 1.127 41.952 40.800 0.042 0.000 1.136 88 D HN 0.216 nan 8.370 nan 0.000 0.469 89 V N 1.564 121.501 119.914 0.039 0.000 3.421 89 V HA 0.113 4.233 4.120 -0.000 0.000 0.316 89 V C 1.437 177.530 176.094 -0.003 0.000 1.347 89 V CA 0.120 62.415 62.300 -0.009 0.000 1.183 89 V CB -0.306 31.503 31.823 -0.023 0.000 1.092 89 V HN 0.366 nan 8.190 nan 0.000 0.433 90 S N 1.085 116.789 115.700 0.007 0.000 2.368 90 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 90 S C 1.620 176.219 174.600 -0.002 0.000 1.030 90 S CA 1.853 60.056 58.200 0.006 0.000 0.999 90 S CB -0.362 62.843 63.200 0.009 0.000 0.844 90 S HN 0.691 nan 8.310 nan 0.000 0.459 91 D N 1.653 122.049 120.400 -0.007 0.000 2.144 91 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 91 D C 2.122 178.411 176.300 -0.018 0.000 0.984 91 D CA 1.171 55.164 54.000 -0.012 0.000 0.834 91 D CB -0.361 40.430 40.800 -0.016 0.000 0.955 91 D HN 0.388 nan 8.370 nan 0.000 0.465 92 A N 0.927 123.732 122.820 -0.025 0.000 1.873 92 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 92 A C 2.216 179.794 177.584 -0.011 0.000 1.186 92 A CA 1.129 53.149 52.037 -0.028 0.000 0.616 92 A CB -0.413 18.561 19.000 -0.044 0.000 0.823 92 A HN 0.089 nan 8.150 nan 0.000 0.442 93 R N -0.747 119.749 120.500 -0.005 0.000 2.091 93 R HA -0.115 4.224 4.340 -0.000 0.000 0.238 93 R C 2.622 178.923 176.300 0.002 0.000 1.136 93 R CA 1.499 57.600 56.100 0.002 0.000 0.959 93 R CB -0.373 29.930 30.300 0.006 0.000 0.856 93 R HN 0.548 nan 8.270 nan 0.000 0.437 94 S N 0.010 115.709 115.700 -0.002 0.000 2.368 94 S HA -0.107 4.362 4.470 -0.000 0.000 0.224 94 S C 1.961 176.559 174.600 -0.004 0.000 1.029 94 S CA 1.163 59.362 58.200 -0.002 0.000 0.988 94 S CB -0.058 63.140 63.200 -0.004 0.000 0.838 94 S HN 0.462 nan 8.310 nan 0.000 0.462 95 A N 1.388 124.204 122.820 -0.007 0.000 1.902 95 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 95 A C 2.071 179.655 177.584 0.001 0.000 1.181 95 A CA 1.414 53.447 52.037 -0.007 0.000 0.623 95 A CB -0.745 18.248 19.000 -0.011 0.000 0.818 95 A HN 0.609 nan 8.150 nan 0.000 0.443 96 I N -0.515 120.058 120.570 0.005 0.000 2.226 96 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 96 I C 2.575 178.698 176.117 0.010 0.000 1.100 96 I CA 1.746 63.054 61.300 0.012 0.000 1.374 96 I CB -0.618 37.392 38.000 0.015 0.000 1.057 96 I HN 0.257 nan 8.210 nan 0.000 0.413 97 T N -0.068 114.490 114.554 0.006 0.000 2.708 97 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 97 T C 2.137 176.839 174.700 0.002 0.000 1.037 97 T CA 1.784 63.887 62.100 0.004 0.000 1.146 97 T CB -0.137 68.733 68.868 0.003 0.000 0.865 97 T HN 0.272 nan 8.240 nan 0.000 0.435 98 S N 1.247 116.947 115.700 0.001 0.000 2.368 98 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 98 S C 2.542 177.144 174.600 0.002 0.000 1.030 98 S CA 0.961 59.160 58.200 -0.001 0.000 0.999 98 S CB -0.504 62.692 63.200 -0.007 0.000 0.844 98 S HN 0.580 nan 8.310 nan 0.000 0.459 99 A N 1.063 123.886 122.820 0.005 0.000 1.902 99 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 99 A C 2.107 179.699 177.584 0.014 0.000 1.181 99 A CA 1.830 53.874 52.037 0.012 0.000 0.623 99 A CB -0.703 18.307 19.000 0.017 0.000 0.818 99 A HN 0.431 nan 8.150 nan 0.000 0.443 100 Q N 0.127 119.932 119.800 0.009 0.000 2.079 100 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 100 Q C 1.825 177.821 176.000 -0.006 0.000 0.974 100 Q CA 2.159 57.964 55.803 0.003 0.000 0.840 100 Q CB -0.346 28.394 28.738 0.004 0.000 0.898 100 Q HN 0.758 nan 8.270 nan 0.000 0.430 101 E N -0.153 120.045 120.200 -0.004 0.000 2.038 101 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 101 E C 2.053 178.645 176.600 -0.013 0.000 1.000 101 E CA 1.398 57.793 56.400 -0.008 0.000 0.803 101 E CB -0.270 29.428 29.700 -0.003 0.000 0.750 101 E HN 0.348 nan 8.360 nan 0.000 0.448 102 L N 0.628 121.850 121.223 -0.001 0.000 1.990 102 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 102 L C 2.543 179.382 176.870 -0.053 0.000 1.072 102 L CA 1.242 56.087 54.840 0.008 0.000 0.755 102 L CB -0.469 41.627 42.059 0.062 0.000 0.889 102 L HN 0.214 nan 8.230 nan 0.000 0.432 103 L N -0.760 120.433 121.223 -0.051 0.000 2.131 103 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 103 L C 2.031 178.828 176.870 -0.121 0.000 1.092 103 L CA 0.923 55.697 54.840 -0.111 0.000 0.759 103 L CB -0.582 41.450 42.059 -0.045 0.000 0.903 103 L HN 0.304 nan 8.230 nan 0.000 0.435 104 D N -0.632 119.723 120.400 -0.074 0.000 2.234 104 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 104 D C 1.352 177.610 176.300 -0.070 0.000 0.962 104 D CA 0.378 54.340 54.000 -0.063 0.000 0.855 104 D CB 0.079 40.856 40.800 -0.037 0.000 0.951 104 D HN 0.142 nan 8.370 nan 0.000 0.500 105 S N 0.000 115.657 115.700 -0.072 0.000 2.498 105 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 105 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 105 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517