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_B 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 0.000 174.689 174.700 -0.019 0.000 1.109 4 T CA 0.000 62.116 62.100 0.026 0.000 1.349 4 T CB 0.000 68.909 68.868 0.068 0.000 0.612 5 Q N -0.210 119.584 119.800 -0.009 0.000 2.135 5 Q HA -0.110 4.230 4.340 0.001 0.000 0.204 5 Q C 1.945 177.740 176.000 -0.343 0.000 0.981 5 Q CA 1.846 57.563 55.803 -0.142 0.000 0.856 5 Q CB -0.221 28.470 28.738 -0.078 0.000 0.902 5 Q HN 0.651 nan 8.270 nan 0.000 0.425 6 L N 1.289 122.376 121.223 -0.226 0.000 1.989 6 L HA -0.238 4.102 4.340 0.001 0.000 0.211 6 L C 1.553 178.292 176.870 -0.219 0.000 1.071 6 L CA 2.245 56.918 54.840 -0.278 0.000 0.749 6 L CB -0.684 41.342 42.059 -0.056 0.000 0.890 6 L HN 0.211 nan 8.230 nan 0.000 0.431 7 D N -0.321 120.008 120.400 -0.118 0.000 2.123 7 D HA -0.214 4.426 4.640 0.001 0.000 0.196 7 D C 2.326 178.559 176.300 -0.112 0.000 0.992 7 D CA 1.966 55.913 54.000 -0.089 0.000 0.833 7 D CB -0.195 40.577 40.800 -0.046 0.000 0.954 7 D HN 0.477 nan 8.370 nan 0.000 0.455 8 I N 0.656 121.141 120.570 -0.142 0.000 2.202 8 I HA -0.227 3.944 4.170 0.001 0.000 0.242 8 I C 2.275 178.281 176.117 -0.185 0.000 1.091 8 I CA 1.049 62.262 61.300 -0.145 0.000 1.368 8 I CB -0.097 37.815 38.000 -0.147 0.000 1.058 8 I HN -0.069 nan 8.210 nan 0.000 0.410 9 K N 0.306 120.543 120.400 -0.273 0.000 2.097 9 K HA -0.107 4.213 4.320 0.001 0.000 0.205 9 K C 2.063 178.556 176.600 -0.180 0.000 1.050 9 K CA 1.109 57.222 56.287 -0.290 0.000 0.938 9 K CB -0.116 32.123 32.500 -0.434 0.000 0.718 9 K HN 0.166 nan 8.250 nan 0.000 0.442 10 V N 1.765 121.589 119.914 -0.151 0.000 2.307 10 V HA -0.235 3.885 4.120 0.001 0.000 0.245 10 V C 1.999 178.060 176.094 -0.054 0.000 1.045 10 V CA 1.693 63.942 62.300 -0.086 0.000 1.024 10 V CB -0.346 31.430 31.823 -0.077 0.000 0.651 10 V HN 0.268 nan 8.190 nan 0.000 0.449 11 K N 0.319 120.683 120.400 -0.059 0.000 2.147 11 K HA -0.105 4.216 4.320 0.001 0.000 0.205 11 K C 2.288 178.882 176.600 -0.010 0.000 1.049 11 K CA 1.351 57.617 56.287 -0.036 0.000 0.936 11 K CB -0.417 32.061 32.500 -0.038 0.000 0.722 11 K HN 0.474 nan 8.250 nan 0.000 0.446 12 A N 1.316 124.126 122.820 -0.016 0.000 1.883 12 A HA -0.176 4.145 4.320 0.001 0.000 0.217 12 A C 2.093 179.803 177.584 0.210 0.000 1.186 12 A CA 1.300 53.378 52.037 0.067 0.000 0.624 12 A CB -0.494 18.455 19.000 -0.084 0.000 0.822 12 A HN 0.230 nan 8.150 nan 0.000 0.444 13 L N -0.240 121.074 121.223 0.151 0.000 2.044 13 L HA -0.064 4.277 4.340 0.001 0.000 0.205 13 L C 2.232 179.123 176.870 0.035 0.000 1.075 13 L CA 2.062 56.991 54.840 0.149 0.000 0.747 13 L CB -0.486 41.631 42.059 0.096 0.000 0.903 13 L HN 0.307 nan 8.230 nan 0.000 0.435 14 K N -0.863 119.539 120.400 0.003 0.000 2.103 14 K HA -0.151 4.169 4.320 0.001 0.000 0.207 14 K C 2.033 178.596 176.600 -0.062 0.000 1.048 14 K CA 1.024 57.291 56.287 -0.033 0.000 0.930 14 K CB -0.141 32.339 32.500 -0.034 0.000 0.716 14 K HN 0.199 nan 8.250 nan 0.000 0.444 15 R N 0.862 121.336 120.500 -0.044 0.000 2.148 15 R HA 0.048 4.389 4.340 0.001 0.000 0.223 15 R C 2.208 178.435 176.300 -0.122 0.000 1.088 15 R CA 0.668 56.724 56.100 -0.073 0.000 0.985 15 R CB -0.759 29.521 30.300 -0.032 0.000 0.880 15 R HN 0.240 nan 8.270 nan 0.000 0.451 16 L N 0.801 121.958 121.223 -0.111 0.000 2.072 16 L HA -0.135 4.205 4.340 0.001 0.000 0.205 16 L C 2.215 178.943 176.870 -0.237 0.000 1.079 16 L CA 1.922 56.631 54.840 -0.219 0.000 0.752 16 L CB -0.595 41.284 42.059 -0.300 0.000 0.906 16 L HN 0.324 nan 8.230 nan 0.000 0.436 17 T N -3.362 111.091 114.554 -0.168 0.000 2.904 17 T HA -0.234 4.117 4.350 0.001 0.000 0.267 17 T C 1.853 176.434 174.700 -0.197 0.000 1.059 17 T CA 0.976 62.985 62.100 -0.152 0.000 1.137 17 T CB -0.138 68.679 68.868 -0.085 0.000 0.879 17 T HN 0.175 nan 8.240 nan 0.000 0.467 18 K N 1.150 121.405 120.400 -0.240 0.000 2.097 18 K HA -0.113 4.208 4.320 0.001 0.000 0.205 18 K C 2.472 178.752 176.600 -0.535 0.000 1.050 18 K CA 1.444 57.499 56.287 -0.386 0.000 0.938 18 K CB -0.123 32.139 32.500 -0.396 0.000 0.718 18 K HN 0.658 nan 8.250 nan 0.000 0.442 19 E N 0.661 120.628 120.200 -0.388 0.000 2.106 19 E HA -0.220 4.131 4.350 0.001 0.000 0.192 19 E C 1.931 178.316 176.600 -0.359 0.000 0.984 19 E CA 0.886 57.078 56.400 -0.346 0.000 0.806 19 E CB -0.008 29.457 29.700 -0.393 0.000 0.750 19 E HN 0.241 nan 8.360 nan 0.000 0.458 20 E N 0.398 120.390 120.200 -0.348 0.000 2.085 20 E HA -0.163 4.187 4.350 0.001 0.000 0.194 20 E C 1.991 178.553 176.600 -0.063 0.000 0.994 20 E CA 1.428 57.667 56.400 -0.268 0.000 0.801 20 E CB -0.379 29.169 29.700 -0.253 0.000 0.743 20 E HN 0.404 nan 8.360 nan 0.000 0.453 21 G N -0.072 108.689 108.800 -0.065 0.000 2.418 21 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 21 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 21 G C 1.394 176.418 174.900 0.208 0.000 1.158 21 G CA 0.848 45.968 45.100 0.034 0.000 0.771 21 G HN 0.248 nan 8.290 nan 0.000 0.545 22 Y N 0.149 120.491 120.300 0.071 0.000 2.128 22 Y HA -0.076 4.475 4.550 0.001 0.000 0.284 22 Y C 2.703 178.748 175.900 0.242 0.000 1.154 22 Y CA 0.246 58.433 58.100 0.145 0.000 1.149 22 Y CB -1.050 37.516 38.460 0.177 0.000 0.976 22 Y HN 0.243 nan 8.280 nan 0.000 0.505 23 Y N -0.388 119.991 120.300 0.132 0.000 2.352 23 Y HA -0.171 4.379 4.550 0.001 0.000 0.292 23 Y C 2.567 178.491 175.900 0.039 0.000 1.136 23 Y CA 0.982 59.111 58.100 0.048 0.000 1.227 23 Y CB -0.963 37.493 38.460 -0.006 0.000 0.991 23 Y HN 0.134 nan 8.280 nan 0.000 0.545 24 Q N 0.134 120.062 119.800 0.214 0.000 2.230 24 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 24 Q C 1.985 178.050 176.000 0.107 0.000 0.963 24 Q CA 1.262 57.148 55.803 0.139 0.000 0.866 24 Q CB -0.030 28.782 28.738 0.122 0.000 0.931 24 Q HN 0.533 nan 8.270 nan 0.000 0.452 25 Q N -0.393 119.478 119.800 0.118 0.000 2.016 25 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 25 Q C 1.943 177.968 176.000 0.041 0.000 0.978 25 Q CA 1.144 56.993 55.803 0.077 0.000 0.833 25 Q CB -0.125 28.661 28.738 0.081 0.000 0.895 25 Q HN 0.332 nan 8.270 nan 0.000 0.427 26 E N 0.803 121.020 120.200 0.028 0.000 2.038 26 E HA -0.213 4.137 4.350 0.001 0.000 0.195 26 E C 2.061 178.660 176.600 -0.000 0.000 1.000 26 E CA 0.965 57.355 56.400 -0.017 0.000 0.803 26 E CB -0.170 29.484 29.700 -0.076 0.000 0.750 26 E HN 0.177 nan 8.360 nan 0.000 0.448 27 L N 1.602 122.837 121.223 0.021 0.000 2.079 27 L HA -0.200 4.141 4.340 0.001 0.000 0.210 27 L C 2.396 179.285 176.870 0.031 0.000 1.081 27 L CA 1.929 56.786 54.840 0.029 0.000 0.752 27 L CB -0.345 41.747 42.059 0.054 0.000 0.896 27 L HN -0.018 nan 8.230 nan 0.000 0.433 28 K N -0.960 119.462 120.400 0.037 0.000 2.103 28 K HA -0.207 4.114 4.320 0.001 0.000 0.204 28 K C 1.859 178.476 176.600 0.028 0.000 1.052 28 K CA 1.555 57.862 56.287 0.033 0.000 0.945 28 K CB -0.146 32.376 32.500 0.037 0.000 0.722 28 K HN 0.417 nan 8.250 nan 0.000 0.443 29 D N 0.180 120.593 120.400 0.022 0.000 2.178 29 D HA -0.136 4.504 4.640 0.001 0.000 0.202 29 D C 1.826 178.148 176.300 0.037 0.000 0.974 29 D CA 1.191 55.202 54.000 0.017 0.000 0.841 29 D CB 0.262 41.061 40.800 -0.003 0.000 0.953 29 D HN 0.265 nan 8.370 nan 0.000 0.478 30 Q N -0.279 119.543 119.800 0.036 0.000 2.123 30 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 30 Q C 2.011 178.044 176.000 0.055 0.000 0.966 30 Q CA 0.916 56.753 55.803 0.056 0.000 0.845 30 Q CB 0.061 28.814 28.738 0.025 0.000 0.907 30 Q HN 0.414 nan 8.270 nan 0.000 0.439 31 E N 0.372 120.593 120.200 0.034 0.000 2.153 31 E HA -0.171 4.180 4.350 0.001 0.000 0.194 31 E C 1.869 178.487 176.600 0.031 0.000 0.988 31 E CA 0.880 57.293 56.400 0.023 0.000 0.811 31 E CB -0.042 29.669 29.700 0.019 0.000 0.746 31 E HN 0.335 nan 8.360 nan 0.000 0.466 32 A N 0.802 123.652 122.820 0.049 0.000 1.898 32 A HA -0.230 4.090 4.320 0.001 0.000 0.216 32 A C 1.969 179.612 177.584 0.098 0.000 1.181 32 A CA 1.794 53.864 52.037 0.055 0.000 0.620 32 A CB -0.633 18.394 19.000 0.046 0.000 0.819 32 A HN 0.265 nan 8.150 nan 0.000 0.442 33 H N -0.153 118.909 119.070 -0.013 0.000 2.357 33 H HA -0.037 4.520 4.556 0.001 0.000 0.301 33 H C 1.868 177.185 175.328 -0.018 0.000 1.082 33 H CA 1.815 57.853 56.048 -0.016 0.000 1.342 33 H CB -0.360 29.389 29.762 -0.021 0.000 1.389 33 H HN 0.131 nan 8.280 nan 0.000 0.511 34 V N 0.577 120.436 119.914 -0.091 0.000 2.515 34 V HA -0.177 3.943 4.120 0.001 0.000 0.250 34 V C 2.717 178.763 176.094 -0.082 0.000 1.058 34 V CA 1.380 63.592 62.300 -0.147 0.000 1.064 34 V CB -1.118 30.649 31.823 -0.093 0.000 0.675 34 V HN 0.628 nan 8.190 nan 0.000 0.461 35 A N -0.347 122.456 122.820 -0.029 0.000 1.902 35 A HA -0.224 4.097 4.320 0.001 0.000 0.217 35 A C 2.317 179.896 177.584 -0.008 0.000 1.181 35 A CA 1.854 53.884 52.037 -0.012 0.000 0.623 35 A CB -0.401 18.602 19.000 0.006 0.000 0.818 35 A HN 0.493 nan 8.150 nan 0.000 0.443 36 K N -0.441 119.965 120.400 0.011 0.000 2.026 36 K HA -0.043 4.278 4.320 0.001 0.000 0.208 36 K C 1.889 178.487 176.600 -0.003 0.000 1.048 36 K CA 1.404 57.706 56.287 0.024 0.000 0.929 36 K CB -0.371 32.175 32.500 0.078 0.000 0.713 36 K HN 0.475 nan 8.250 nan 0.000 0.439 37 L N 0.706 121.900 121.223 -0.049 0.000 2.093 37 L HA -0.172 4.169 4.340 0.001 0.000 0.208 37 L C 2.490 179.331 176.870 -0.049 0.000 1.085 37 L CA 1.178 55.978 54.840 -0.068 0.000 0.755 37 L CB -0.312 41.656 42.059 -0.152 0.000 0.904 37 L HN 0.165 nan 8.230 nan 0.000 0.435 38 K N 0.288 120.659 120.400 -0.049 0.000 2.155 38 K HA -0.147 4.174 4.320 0.001 0.000 0.203 38 K C 1.900 178.489 176.600 -0.019 0.000 1.052 38 K CA 1.021 57.288 56.287 -0.034 0.000 0.948 38 K CB 0.179 32.658 32.500 -0.034 0.000 0.728 38 K HN 0.323 nan 8.250 nan 0.000 0.448 39 E N 0.332 120.524 120.200 -0.013 0.000 2.158 39 E HA -0.110 4.241 4.350 0.001 0.000 0.191 39 E C 0.057 176.655 176.600 -0.003 0.000 0.982 39 E CA 0.323 56.719 56.400 -0.005 0.000 0.823 39 E CB 0.109 29.809 29.700 -0.001 0.000 0.766 39 E HN 0.186 nan 8.360 nan 0.000 0.468 40 D N 0.801 121.199 120.400 -0.003 0.000 2.352 40 D HA 0.021 4.662 4.640 0.001 0.000 0.245 40 D C 0.281 176.580 176.300 -0.002 0.000 1.224 40 D CA -0.001 53.999 54.000 0.000 0.000 0.879 40 D CB 0.881 41.684 40.800 0.003 0.000 1.057 40 D HN -0.239 nan 8.370 nan 0.000 0.491 41 K N 0.820 121.220 120.400 0.000 0.000 2.504 41 K HA -0.055 4.266 4.320 0.001 0.000 0.195 41 K C 1.774 178.376 176.600 0.003 0.000 1.036 41 K CA 0.384 56.671 56.287 0.001 0.000 0.984 41 K CB 0.001 32.502 32.500 0.001 0.000 0.788 41 K HN 0.344 nan 8.250 nan 0.000 0.488 42 S N -1.078 114.625 115.700 0.005 0.000 2.562 42 S HA 0.047 4.517 4.470 0.001 0.000 0.221 42 S C 0.724 175.330 174.600 0.009 0.000 0.975 42 S CA -0.402 57.802 58.200 0.007 0.000 0.918 42 S CB -0.121 63.083 63.200 0.008 0.000 0.772 42 S HN -0.119 nan 8.310 nan 0.000 0.531 43 V N 2.966 122.884 119.914 0.007 0.000 2.614 43 V HA 0.205 4.325 4.120 0.001 0.000 0.291 43 V C 0.301 176.402 176.094 0.013 0.000 1.049 43 V CA -0.546 61.759 62.300 0.007 0.000 1.038 43 V CB 0.754 32.574 31.823 -0.005 0.000 0.980 43 V HN 0.441 nan 8.190 nan 0.000 0.481 44 D N 6.901 127.317 120.400 0.026 0.000 2.425 44 D HA 0.133 4.773 4.640 0.001 0.000 0.247 44 D C -1.068 175.261 176.300 0.047 0.000 1.147 44 D CA -1.125 52.902 54.000 0.044 0.000 0.879 44 D CB 1.325 42.166 40.800 0.069 0.000 1.179 44 D HN 0.285 nan 8.370 nan 0.000 0.456 45 P HA -0.230 nan 4.420 nan 0.000 0.217 45 P C 1.069 178.405 177.300 0.060 0.000 1.148 45 P CA 1.128 64.252 63.100 0.041 0.000 0.828 45 P CB -0.079 31.646 31.700 0.043 0.000 0.783 46 Y N 1.675 121.966 120.300 -0.015 0.000 2.242 46 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 46 Y C 1.974 177.863 175.900 -0.018 0.000 1.137 46 Y CA 1.695 59.786 58.100 -0.014 0.000 1.181 46 Y CB -0.709 37.745 38.460 -0.010 0.000 0.989 46 Y HN -0.134 nan 8.280 nan 0.000 0.527 47 D N -0.050 120.332 120.400 -0.030 0.000 2.219 47 D HA -0.141 4.500 4.640 0.001 0.000 0.205 47 D C 2.091 178.296 176.300 -0.158 0.000 0.970 47 D CA 1.106 55.040 54.000 -0.110 0.000 0.851 47 D CB -0.207 40.590 40.800 -0.006 0.000 0.943 47 D HN 0.406 nan 8.370 nan 0.000 0.488 48 L N 1.181 122.332 121.223 -0.120 0.000 2.072 48 L HA -0.089 4.252 4.340 0.001 0.000 0.205 48 L C 2.082 178.862 176.870 -0.151 0.000 1.079 48 L CA 1.673 56.437 54.840 -0.127 0.000 0.752 48 L CB -0.361 41.650 42.059 -0.080 0.000 0.906 48 L HN -0.256 nan 8.230 nan 0.000 0.436 49 K N 0.254 120.557 120.400 -0.163 0.000 2.032 49 K HA -0.199 4.121 4.320 0.001 0.000 0.209 49 K C 2.083 178.548 176.600 -0.224 0.000 1.048 49 K CA 1.812 57.998 56.287 -0.168 0.000 0.927 49 K CB -0.201 32.212 32.500 -0.145 0.000 0.712 49 K HN 0.296 nan 8.250 nan 0.000 0.441 50 K N -0.194 119.991 120.400 -0.357 0.000 2.074 50 K HA -0.235 4.086 4.320 0.001 0.000 0.209 50 K C 2.360 178.853 176.600 -0.178 0.000 1.048 50 K CA 1.944 58.045 56.287 -0.309 0.000 0.926 50 K CB -0.149 32.133 32.500 -0.364 0.000 0.713 50 K HN 0.134 nan 8.250 nan 0.000 0.444 51 Q N 0.744 120.441 119.800 -0.172 0.000 2.123 51 Q HA -0.092 4.248 4.340 0.001 0.000 0.199 51 Q C 1.536 177.470 176.000 -0.111 0.000 0.966 51 Q CA 1.386 57.105 55.803 -0.140 0.000 0.845 51 Q CB 0.251 28.859 28.738 -0.216 0.000 0.907 51 Q HN 0.297 nan 8.270 nan 0.000 0.439 52 E N 0.032 120.165 120.200 -0.111 0.000 2.072 52 E HA -0.219 4.132 4.350 0.001 0.000 0.191 52 E C 1.818 178.381 176.600 -0.062 0.000 0.985 52 E CA 1.195 57.548 56.400 -0.079 0.000 0.801 52 E CB -0.134 29.523 29.700 -0.072 0.000 0.750 52 E HN 0.538 nan 8.360 nan 0.000 0.452 53 E N 1.311 121.469 120.200 -0.071 0.000 2.110 53 E HA -0.167 4.183 4.350 0.001 0.000 0.193 53 E C 2.116 178.689 176.600 -0.045 0.000 0.988 53 E CA 1.201 57.568 56.400 -0.054 0.000 0.804 53 E CB -0.026 29.636 29.700 -0.063 0.000 0.745 53 E HN 0.064 nan 8.360 nan 0.000 0.458 54 V N 1.326 121.209 119.914 -0.053 0.000 2.358 54 V HA -0.221 3.899 4.120 0.001 0.000 0.246 54 V C 2.514 178.589 176.094 -0.032 0.000 1.047 54 V CA 1.487 63.763 62.300 -0.040 0.000 1.035 54 V CB -0.519 31.280 31.823 -0.038 0.000 0.658 54 V HN 0.279 nan 8.190 nan 0.000 0.452 55 L N 0.594 121.798 121.223 -0.032 0.000 2.012 55 L HA -0.203 4.138 4.340 0.001 0.000 0.210 55 L C 2.086 178.948 176.870 -0.014 0.000 1.073 55 L CA 2.180 57.008 54.840 -0.020 0.000 0.748 55 L CB -0.960 41.086 42.059 -0.021 0.000 0.891 55 L HN 0.303 nan 8.230 nan 0.000 0.431 56 D N -0.227 120.163 120.400 -0.016 0.000 2.158 56 D HA -0.204 4.436 4.640 0.001 0.000 0.197 56 D C 1.796 178.094 176.300 -0.004 0.000 0.995 56 D CA 1.589 55.585 54.000 -0.008 0.000 0.846 56 D CB -0.253 40.540 40.800 -0.012 0.000 0.941 56 D HN 0.462 nan 8.370 nan 0.000 0.456 57 D N -0.563 119.830 120.400 -0.011 0.000 2.084 57 D HA -0.089 4.551 4.640 0.001 0.000 0.194 57 D C 2.045 178.340 176.300 -0.009 0.000 0.990 57 D CA 1.479 55.472 54.000 -0.011 0.000 0.826 57 D CB -0.484 40.304 40.800 -0.019 0.000 0.971 57 D HN 0.111 nan 8.370 nan 0.000 0.453 58 T N 0.798 115.341 114.554 -0.018 0.000 2.635 58 T HA -0.194 4.156 4.350 0.001 0.000 0.267 58 T C 1.794 176.503 174.700 0.015 0.000 1.040 58 T CA 1.430 63.517 62.100 -0.022 0.000 1.156 58 T CB -0.270 68.579 68.868 -0.032 0.000 0.863 58 T HN 0.153 nan 8.240 nan 0.000 0.430 59 K N 0.812 121.225 120.400 0.022 0.000 2.113 59 K HA -0.155 4.166 4.320 0.001 0.000 0.208 59 K C 2.509 179.138 176.600 0.049 0.000 1.047 59 K CA 1.261 57.573 56.287 0.042 0.000 0.928 59 K CB -0.208 32.313 32.500 0.034 0.000 0.716 59 K HN 0.407 nan 8.250 nan 0.000 0.446 60 R N 1.390 121.910 120.500 0.034 0.000 2.237 60 R HA -0.087 4.253 4.340 0.001 0.000 0.219 60 R C 1.954 178.277 176.300 0.038 0.000 1.080 60 R CA 0.996 57.115 56.100 0.033 0.000 0.995 60 R CB -0.372 29.941 30.300 0.021 0.000 0.875 60 R HN 0.226 nan 8.270 nan 0.000 0.462 61 L N 0.836 122.087 121.223 0.047 0.000 2.109 61 L HA -0.067 4.274 4.340 0.001 0.000 0.207 61 L C 2.369 179.255 176.870 0.028 0.000 1.086 61 L CA 0.831 55.708 54.840 0.062 0.000 0.760 61 L CB -0.116 42.017 42.059 0.123 0.000 0.910 61 L HN 0.253 nan 8.230 nan 0.000 0.437 62 L N -0.267 120.977 121.223 0.035 0.000 2.046 62 L HA -0.168 4.172 4.340 0.001 0.000 0.208 62 L C -0.211 176.659 176.870 0.000 0.000 1.077 62 L CA 1.314 56.130 54.840 -0.040 0.000 0.747 62 L CB -1.997 40.136 42.059 0.123 0.000 0.896 62 L HN 0.233 nan 8.230 nan 0.000 0.432 63 P HA -0.200 nan 4.420 nan 0.000 0.215 63 P C 1.683 179.025 177.300 0.071 0.000 1.163 63 P CA 2.241 65.429 63.100 0.147 0.000 0.894 63 P CB -0.231 31.521 31.700 0.087 0.000 0.791 64 T N -2.797 111.759 114.554 0.003 0.000 2.867 64 T HA -0.111 4.239 4.350 0.001 0.000 0.268 64 T C 1.720 176.354 174.700 -0.109 0.000 1.057 64 T CA 0.693 62.773 62.100 -0.033 0.000 1.136 64 T CB -1.137 67.714 68.868 -0.029 0.000 0.874 64 T HN -0.097 nan 8.240 nan 0.000 0.466 65 L N 0.354 121.459 121.223 -0.198 0.000 2.046 65 L HA 0.081 4.422 4.340 0.001 0.000 0.208 65 L C 2.187 178.839 176.870 -0.364 0.000 1.077 65 L CA 1.489 56.115 54.840 -0.356 0.000 0.747 65 L CB -1.205 40.556 42.059 -0.496 0.000 0.896 65 L HN 0.227 nan 8.230 nan 0.000 0.432 66 Y N 0.370 120.610 120.300 -0.100 0.000 2.274 66 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 66 Y C 2.519 178.371 175.900 -0.081 0.000 1.145 66 Y CA 1.380 59.428 58.100 -0.086 0.000 1.203 66 Y CB -0.569 37.859 38.460 -0.052 0.000 0.984 66 Y HN 0.360 nan 8.280 nan 0.000 0.533 67 E N 0.135 120.365 120.200 0.051 0.000 2.077 67 E HA -0.197 4.154 4.350 0.001 0.000 0.193 67 E C 1.971 178.554 176.600 -0.028 0.000 0.989 67 E CA 1.312 57.724 56.400 0.020 0.000 0.800 67 E CB -0.116 29.592 29.700 0.013 0.000 0.746 67 E HN 0.448 nan 8.360 nan 0.000 0.452 68 K N 0.355 120.675 120.400 -0.133 0.000 2.167 68 K HA -0.013 4.308 4.320 0.001 0.000 0.203 68 K C 2.104 178.482 176.600 -0.370 0.000 1.052 68 K CA 0.651 56.767 56.287 -0.285 0.000 0.956 68 K CB 0.049 32.246 32.500 -0.506 0.000 0.735 68 K HN 0.108 nan 8.250 nan 0.000 0.451 69 I N 0.874 121.283 120.570 -0.269 0.000 2.226 69 I HA -0.294 3.877 4.170 0.001 0.000 0.245 69 I C 2.686 178.805 176.117 0.003 0.000 1.100 69 I CA 1.139 62.345 61.300 -0.156 0.000 1.374 69 I CB -0.246 37.710 38.000 -0.073 0.000 1.057 69 I HN 0.189 nan 8.210 nan 0.000 0.413 70 R N 1.307 121.824 120.500 0.029 0.000 2.073 70 R HA -0.192 4.148 4.340 0.001 0.000 0.234 70 R C 2.135 178.494 176.300 0.099 0.000 1.134 70 R CA 1.768 57.905 56.100 0.061 0.000 0.952 70 R CB -0.118 30.214 30.300 0.053 0.000 0.850 70 R HN 0.385 nan 8.270 nan 0.000 0.433 71 E N -0.296 119.983 120.200 0.130 0.000 2.038 71 E HA -0.206 4.144 4.350 0.001 0.000 0.195 71 E C 1.915 178.679 176.600 0.272 0.000 1.000 71 E CA 1.625 58.142 56.400 0.194 0.000 0.803 71 E CB -0.228 29.629 29.700 0.262 0.000 0.750 71 E HN 0.266 nan 8.360 nan 0.000 0.448 72 F N 1.382 121.321 119.950 -0.018 0.000 2.161 72 F HA -0.158 4.369 4.527 0.000 0.000 0.300 72 F C 2.304 178.089 175.800 -0.024 0.000 1.089 72 F CA 1.092 59.074 58.000 -0.030 0.000 1.282 72 F CB -0.514 38.460 39.000 -0.044 0.000 1.010 72 F HN -0.068 nan 8.300 nan 0.000 0.485 73 K N 0.614 121.122 120.400 0.181 0.000 2.057 73 K HA -0.164 4.156 4.320 0.001 0.000 0.206 73 K C 1.864 178.506 176.600 0.071 0.000 1.050 73 K CA 1.581 57.925 56.287 0.096 0.000 0.935 73 K CB -0.124 32.419 32.500 0.072 0.000 0.715 73 K HN 0.271 nan 8.250 nan 0.000 0.439 74 E N 0.465 120.710 120.200 0.075 0.000 2.150 74 E HA -0.194 4.157 4.350 0.001 0.000 0.193 74 E C 1.631 178.263 176.600 0.053 0.000 0.985 74 E CA 1.232 57.667 56.400 0.058 0.000 0.814 74 E CB -0.048 29.685 29.700 0.056 0.000 0.752 74 E HN 0.367 nan 8.360 nan 0.000 0.466 75 D N 0.833 121.259 120.400 0.043 0.000 2.084 75 D HA -0.170 4.471 4.640 0.001 0.000 0.194 75 D C 1.899 178.219 176.300 0.033 0.000 0.990 75 D CA 0.659 54.667 54.000 0.012 0.000 0.826 75 D CB -0.034 40.723 40.800 -0.071 0.000 0.971 75 D HN 0.039 nan 8.370 nan 0.000 0.453 76 L N 0.919 122.151 121.223 0.014 0.000 2.046 76 L HA -0.084 4.257 4.340 0.001 0.000 0.208 76 L C 1.973 178.901 176.870 0.096 0.000 1.077 76 L CA 1.803 56.661 54.840 0.030 0.000 0.747 76 L CB -0.685 41.371 42.059 -0.005 0.000 0.896 76 L HN 0.106 nan 8.230 nan 0.000 0.432 77 E N -1.174 119.068 120.200 0.070 0.000 2.077 77 E HA -0.293 4.058 4.350 0.001 0.000 0.193 77 E C 2.134 178.780 176.600 0.076 0.000 0.989 77 E CA 1.216 57.655 56.400 0.064 0.000 0.800 77 E CB -0.146 29.581 29.700 0.045 0.000 0.746 77 E HN 0.475 nan 8.360 nan 0.000 0.452 78 Q N 0.396 120.246 119.800 0.084 0.000 2.084 78 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 78 Q C 1.775 177.842 176.000 0.112 0.000 0.978 78 Q CA 1.348 57.199 55.803 0.080 0.000 0.844 78 Q CB -0.336 28.446 28.738 0.073 0.000 0.898 78 Q HN 0.318 nan 8.270 nan 0.000 0.426 79 F N -0.213 119.735 119.950 -0.003 0.000 2.171 79 F HA -0.117 4.410 4.527 0.001 0.000 0.300 79 F C 1.432 177.249 175.800 0.029 0.000 1.090 79 F CA 1.223 59.227 58.000 0.006 0.000 1.293 79 F CB -0.042 38.941 39.000 -0.027 0.000 1.013 79 F HN 0.100 nan 8.300 nan 0.000 0.486 80 L N 0.044 121.319 121.223 0.087 0.000 2.217 80 L HA -0.163 4.177 4.340 0.001 0.000 0.211 80 L C 2.231 179.096 176.870 -0.008 0.000 1.107 80 L CA 1.054 55.894 54.840 -0.000 0.000 0.783 80 L CB -0.565 41.518 42.059 0.039 0.000 0.919 80 L HN 0.063 nan 8.230 nan 0.000 0.442 81 K N -0.393 120.003 120.400 -0.006 0.000 2.209 81 K HA -0.100 4.221 4.320 0.001 0.000 0.204 81 K C 1.492 178.074 176.600 -0.030 0.000 1.048 81 K CA 1.721 58.003 56.287 -0.008 0.000 0.940 81 K CB -0.116 32.384 32.500 0.000 0.000 0.729 81 K HN 0.401 nan 8.250 nan 0.000 0.451 82 T N -3.002 111.508 114.554 -0.073 0.000 3.182 82 T HA 0.067 4.418 4.350 0.001 0.000 0.277 82 T C -0.211 174.401 174.700 -0.146 0.000 1.013 82 T CA -0.600 61.441 62.100 -0.098 0.000 0.900 82 T CB -0.282 68.528 68.868 -0.096 0.000 1.098 82 T HN 0.042 nan 8.240 nan 0.000 0.543 83 Y N 2.872 122.988 120.300 -0.307 0.000 2.480 83 Y HA 0.325 4.875 4.550 0.001 0.000 0.341 83 Y C 1.003 176.798 175.900 -0.176 0.000 1.031 83 Y CA -0.413 57.481 58.100 -0.343 0.000 1.295 83 Y CB 0.667 38.912 38.460 -0.358 0.000 1.162 83 Y HN 0.181 nan 8.280 nan 0.000 0.523 84 Q N 4.220 123.635 119.800 -0.642 0.000 2.194 84 Q HA 0.227 4.568 4.340 0.001 0.000 0.214 84 Q C 0.929 176.536 176.000 -0.655 0.000 0.838 84 Q CA -0.001 55.506 55.803 -0.493 0.000 0.972 84 Q CB 0.939 29.509 28.738 -0.280 0.000 1.131 84 Q HN 0.946 nan 8.270 nan 0.000 0.498 85 G N 0.287 108.275 108.800 -1.353 0.000 2.631 85 G HA2 -0.023 3.938 3.960 0.001 0.000 0.271 85 G HA3 -0.023 3.938 3.960 0.001 0.000 0.271 85 G C 0.446 175.130 174.900 -0.361 0.000 1.302 85 G CA 0.142 44.745 45.100 -0.828 0.000 1.002 85 G HN 0.100 nan 8.290 nan 0.000 0.519 86 T N -1.165 113.346 114.554 -0.071 0.000 3.054 86 T HA 0.192 4.542 4.350 0.001 0.000 0.255 86 T C 0.801 175.576 174.700 0.125 0.000 1.035 86 T CA 0.089 62.205 62.100 0.025 0.000 0.941 86 T CB -0.303 68.568 68.868 0.005 0.000 1.026 86 T HN 0.531 nan 8.240 nan 0.000 0.533 87 E N 2.246 122.595 120.200 0.249 0.000 2.390 87 E HA 0.120 4.471 4.350 0.001 0.000 0.261 87 E C -0.547 176.156 176.600 0.172 0.000 1.076 87 E CA -0.339 56.181 56.400 0.201 0.000 0.905 87 E CB 0.489 30.311 29.700 0.203 0.000 0.984 87 E HN 0.244 nan 8.360 nan 0.000 0.427 88 D N 1.474 121.929 120.400 0.091 0.000 2.343 88 D HA -0.011 4.630 4.640 0.001 0.000 0.255 88 D C 0.387 176.708 176.300 0.034 0.000 1.187 88 D CA -0.304 53.733 54.000 0.062 0.000 0.875 88 D CB 1.133 41.956 40.800 0.038 0.000 1.136 88 D HN 0.211 nan 8.370 nan 0.000 0.469 89 V N 1.552 121.483 119.914 0.028 0.000 3.577 89 V HA 0.098 4.218 4.120 0.001 0.000 0.294 89 V C 1.477 177.565 176.094 -0.011 0.000 1.317 89 V CA 0.177 62.465 62.300 -0.020 0.000 1.169 89 V CB -0.339 31.465 31.823 -0.033 0.000 1.011 89 V HN 0.367 nan 8.190 nan 0.000 0.426 90 S N 1.072 116.774 115.700 0.002 0.000 2.368 90 S HA -0.184 4.286 4.470 0.001 0.000 0.225 90 S C 1.654 176.251 174.600 -0.006 0.000 1.030 90 S CA 1.880 60.081 58.200 0.002 0.000 0.999 90 S CB -0.388 62.816 63.200 0.006 0.000 0.844 90 S HN 0.706 nan 8.310 nan 0.000 0.459 91 D N 1.588 121.982 120.400 -0.010 0.000 2.144 91 D HA -0.026 4.615 4.640 0.001 0.000 0.199 91 D C 2.140 178.428 176.300 -0.020 0.000 0.984 91 D CA 1.152 55.143 54.000 -0.015 0.000 0.834 91 D CB -0.274 40.515 40.800 -0.017 0.000 0.955 91 D HN 0.397 nan 8.370 nan 0.000 0.465 92 A N 1.131 123.934 122.820 -0.029 0.000 1.877 92 A HA -0.170 4.151 4.320 0.001 0.000 0.216 92 A C 2.221 179.797 177.584 -0.014 0.000 1.186 92 A CA 1.075 53.093 52.037 -0.031 0.000 0.620 92 A CB -0.403 18.568 19.000 -0.049 0.000 0.822 92 A HN 0.095 nan 8.150 nan 0.000 0.443 93 R N -0.825 119.670 120.500 -0.009 0.000 2.081 93 R HA -0.104 4.237 4.340 0.001 0.000 0.235 93 R C 2.602 178.902 176.300 -0.000 0.000 1.131 93 R CA 1.481 57.581 56.100 -0.000 0.000 0.960 93 R CB -0.406 29.895 30.300 0.003 0.000 0.856 93 R HN 0.527 nan 8.270 nan 0.000 0.436 94 S N -0.029 115.669 115.700 -0.003 0.000 2.399 94 S HA -0.103 4.367 4.470 0.001 0.000 0.231 94 S C 1.893 176.490 174.600 -0.005 0.000 1.022 94 S CA 1.151 59.349 58.200 -0.004 0.000 0.983 94 S CB -0.026 63.171 63.200 -0.005 0.000 0.803 94 S HN 0.469 nan 8.310 nan 0.000 0.480 95 A N 1.091 123.907 122.820 -0.007 0.000 1.898 95 A HA 0.065 4.386 4.320 0.001 0.000 0.216 95 A C 2.027 179.612 177.584 0.002 0.000 1.181 95 A CA 1.120 53.153 52.037 -0.007 0.000 0.620 95 A CB -0.611 18.382 19.000 -0.011 0.000 0.819 95 A HN 0.586 nan 8.150 nan 0.000 0.442 96 I N -0.511 120.062 120.570 0.006 0.000 2.226 96 I HA -0.214 3.957 4.170 0.001 0.000 0.245 96 I C 2.562 178.686 176.117 0.011 0.000 1.100 96 I CA 1.668 62.976 61.300 0.014 0.000 1.374 96 I CB -0.493 37.517 38.000 0.016 0.000 1.057 96 I HN 0.242 nan 8.210 nan 0.000 0.413 97 T N -0.093 114.465 114.554 0.007 0.000 2.737 97 T HA -0.144 4.206 4.350 0.001 0.000 0.265 97 T C 2.133 176.835 174.700 0.004 0.000 1.038 97 T CA 1.799 63.902 62.100 0.005 0.000 1.144 97 T CB -0.135 68.735 68.868 0.003 0.000 0.866 97 T HN 0.271 nan 8.240 nan 0.000 0.434 98 S N 1.301 117.002 115.700 0.001 0.000 2.368 98 S HA -0.045 4.426 4.470 0.001 0.000 0.225 98 S C 2.529 177.131 174.600 0.004 0.000 1.030 98 S CA 0.984 59.184 58.200 -0.000 0.000 0.999 98 S CB -0.501 62.694 63.200 -0.007 0.000 0.844 98 S HN 0.580 nan 8.310 nan 0.000 0.459 99 A N 1.072 123.896 122.820 0.008 0.000 1.898 99 A HA -0.147 4.173 4.320 0.001 0.000 0.216 99 A C 2.110 179.707 177.584 0.022 0.000 1.181 99 A CA 1.777 53.825 52.037 0.017 0.000 0.620 99 A CB -0.696 18.317 19.000 0.022 0.000 0.819 99 A HN 0.425 nan 8.150 nan 0.000 0.442 100 Q N 0.201 120.010 119.800 0.015 0.000 2.084 100 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 100 Q C 1.811 177.811 176.000 0.000 0.000 0.978 100 Q CA 2.200 58.008 55.803 0.009 0.000 0.844 100 Q CB -0.366 28.377 28.738 0.008 0.000 0.898 100 Q HN 0.755 nan 8.270 nan 0.000 0.426 101 E N -0.282 119.919 120.200 0.001 0.000 2.058 101 E HA -0.197 4.154 4.350 0.001 0.000 0.194 101 E C 2.030 178.625 176.600 -0.007 0.000 0.997 101 E CA 1.404 57.802 56.400 -0.003 0.000 0.801 101 E CB -0.214 29.486 29.700 -0.000 0.000 0.746 101 E HN 0.361 nan 8.360 nan 0.000 0.450 102 L N 0.504 121.731 121.223 0.007 0.000 2.017 102 L HA -0.216 4.125 4.340 0.001 0.000 0.208 102 L C 2.478 179.325 176.870 -0.038 0.000 1.073 102 L CA 0.948 55.799 54.840 0.019 0.000 0.745 102 L CB -0.366 41.743 42.059 0.083 0.000 0.894 102 L HN 0.175 nan 8.230 nan 0.000 0.432 103 L N -0.623 120.584 121.223 -0.026 0.000 2.131 103 L HA -0.220 4.121 4.340 0.001 0.000 0.210 103 L C 2.082 178.889 176.870 -0.106 0.000 1.092 103 L CA 0.997 55.789 54.840 -0.080 0.000 0.759 103 L CB -0.554 41.494 42.059 -0.019 0.000 0.903 103 L HN 0.273 nan 8.230 nan 0.000 0.435 104 D N -0.659 119.702 120.400 -0.065 0.000 2.194 104 D HA -0.021 4.620 4.640 0.001 0.000 0.204 104 D C 1.387 177.646 176.300 -0.068 0.000 0.964 104 D CA 0.406 54.371 54.000 -0.058 0.000 0.846 104 D CB 0.007 40.787 40.800 -0.033 0.000 0.962 104 D HN 0.133 nan 8.370 nan 0.000 0.490 105 S N 0.000 115.658 115.700 -0.069 0.000 2.498 105 S HA 0.000 4.471 4.470 0.001 0.000 0.327 105 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 105 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517