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 43c9_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 V N 1.660 121.591 119.914 0.028 0.000 2.585 2 V HA 0.194 4.314 4.120 -0.000 0.000 0.296 2 V C 0.707 176.822 176.094 0.035 0.000 1.035 2 V CA -0.147 62.181 62.300 0.046 0.000 1.084 2 V CB 1.350 33.216 31.823 0.070 0.000 0.953 2 V HN 0.025 nan 8.190 nan 0.000 0.483 3 V N 7.014 126.952 119.914 0.040 0.000 2.364 3 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 3 V C 0.281 176.402 176.094 0.044 0.000 1.036 3 V CA -0.504 61.820 62.300 0.039 0.000 0.880 3 V CB 1.272 33.117 31.823 0.038 0.000 0.991 3 V HN 0.727 nan 8.190 nan 0.000 0.460 4 M N 4.161 123.786 119.600 0.042 0.000 2.188 4 M HA 0.436 4.916 4.480 -0.000 0.000 0.357 4 M C -0.028 176.307 176.300 0.058 0.000 1.204 4 M CA 0.099 55.425 55.300 0.042 0.000 1.095 4 M CB 0.937 33.548 32.600 0.020 0.000 1.604 4 M HN 0.493 nan 8.290 nan 0.000 0.464 5 T N 3.678 118.269 114.554 0.061 0.000 2.937 5 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 5 T C -0.265 174.484 174.700 0.081 0.000 0.991 5 T CA -0.680 61.462 62.100 0.070 0.000 0.990 5 T CB 1.816 70.721 68.868 0.062 0.000 0.991 5 T HN 0.513 nan 8.240 nan 0.000 0.440 6 Q N 1.299 121.154 119.800 0.092 0.000 2.205 6 Q HA 0.746 5.085 4.340 -0.000 0.000 0.249 6 Q C -0.600 175.466 176.000 0.109 0.000 0.948 6 Q CA -0.780 55.092 55.803 0.115 0.000 0.895 6 Q CB 1.774 30.591 28.738 0.131 0.000 1.249 6 Q HN 0.493 nan 8.270 nan 0.000 0.458 7 T N 2.520 117.152 114.554 0.130 0.000 3.172 7 T HA 0.383 4.732 4.350 -0.000 0.000 0.320 7 T C -2.626 172.133 174.700 0.099 0.000 1.085 7 T CA -0.916 61.244 62.100 0.100 0.000 1.052 7 T CB 1.814 70.733 68.868 0.086 0.000 1.107 7 T HN 0.425 nan 8.240 nan 0.000 0.458 8 P HA 0.304 nan 4.420 nan 0.000 0.281 8 P C 0.807 178.145 177.300 0.063 0.000 1.281 8 P CA -0.580 62.555 63.100 0.059 0.000 0.811 8 P CB 0.815 32.541 31.700 0.043 0.000 1.154 9 S N -1.109 114.623 115.700 0.052 0.000 2.447 9 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 9 S C 0.746 175.369 174.600 0.039 0.000 1.006 9 S CA 0.531 58.760 58.200 0.048 0.000 0.957 9 S CB -0.842 62.384 63.200 0.044 0.000 0.773 9 S HN 0.717 nan 8.310 nan 0.000 0.507 10 S N 0.344 116.067 115.700 0.039 0.000 2.565 10 S HA 0.701 5.170 4.470 -0.000 0.000 0.274 10 S C -1.182 173.438 174.600 0.033 0.000 1.144 10 S CA -0.966 57.256 58.200 0.036 0.000 0.849 10 S CB 1.361 64.578 63.200 0.028 0.000 1.103 10 S HN 1.042 nan 8.310 nan 0.000 0.455 11 L N -1.653 119.590 121.223 0.033 0.000 2.775 11 L HA 1.018 5.358 4.340 -0.000 0.000 0.263 11 L C -1.346 175.538 176.870 0.023 0.000 1.017 11 L CA -1.318 53.537 54.840 0.024 0.000 0.891 11 L CB 1.241 43.312 42.059 0.020 0.000 1.482 11 L HN 1.134 nan 8.230 nan 0.000 0.410 12 A N 2.765 125.593 122.820 0.014 0.000 2.303 12 A HA 0.903 5.223 4.320 -0.000 0.000 0.320 12 A C -0.494 177.092 177.584 0.003 0.000 1.192 12 A CA -0.577 51.467 52.037 0.011 0.000 0.821 12 A CB 1.266 20.272 19.000 0.009 0.000 1.188 12 A HN 0.661 nan 8.150 nan 0.000 0.492 13 M N 0.691 120.292 119.600 0.002 0.000 2.755 13 M HA 0.612 5.092 4.480 -0.000 0.000 0.298 13 M C -0.245 176.050 176.300 -0.009 0.000 1.251 13 M CA -0.471 54.823 55.300 -0.010 0.000 0.817 13 M CB 1.871 34.459 32.600 -0.020 0.000 1.760 13 M HN 0.601 nan 8.290 nan 0.000 0.473 14 S N -0.069 115.621 115.700 -0.017 0.000 2.570 14 S HA 0.653 5.123 4.470 -0.000 0.000 0.286 14 S C -0.646 173.941 174.600 -0.022 0.000 1.099 14 S CA -0.797 57.394 58.200 -0.015 0.000 0.913 14 S CB 2.166 65.358 63.200 -0.014 0.000 1.085 14 S HN 0.433 nan 8.310 nan 0.000 0.480 15 V N 2.120 122.024 119.914 -0.018 0.000 2.814 15 V HA 0.291 4.411 4.120 -0.000 0.000 0.307 15 V C 1.640 177.715 176.094 -0.031 0.000 1.089 15 V CA 1.689 63.976 62.300 -0.023 0.000 1.212 15 V CB -0.129 31.686 31.823 -0.014 0.000 0.912 15 V HN 1.372 nan 8.190 nan 0.000 0.497 16 G N 2.846 111.621 108.800 -0.042 0.000 2.267 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 16 G C 0.224 175.091 174.900 -0.055 0.000 0.998 16 G CA 0.413 45.485 45.100 -0.046 0.000 0.620 16 G HN 0.711 nan 8.290 nan 0.000 0.529 17 Q N 0.282 120.049 119.800 -0.056 0.000 2.354 17 Q HA 0.446 4.786 4.340 -0.000 0.000 0.244 17 Q C 0.291 176.240 176.000 -0.084 0.000 0.969 17 Q CA -0.242 55.525 55.803 -0.060 0.000 0.885 17 Q CB 0.979 29.689 28.738 -0.048 0.000 1.241 17 Q HN 0.319 nan 8.270 nan 0.000 0.461 18 K N 1.778 122.129 120.400 -0.083 0.000 2.285 18 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 18 K C -1.129 175.405 176.600 -0.109 0.000 1.072 18 K CA -0.261 55.963 56.287 -0.104 0.000 0.913 18 K CB 0.468 32.916 32.500 -0.087 0.000 1.067 18 K HN 0.339 nan 8.250 nan 0.000 0.479 19 V N 3.457 123.283 119.914 -0.148 0.000 2.539 19 V HA 0.354 4.474 4.120 -0.000 0.000 0.292 19 V C -0.198 175.796 176.094 -0.167 0.000 1.045 19 V CA -0.595 61.615 62.300 -0.150 0.000 0.945 19 V CB 1.670 33.380 31.823 -0.188 0.000 0.993 19 V HN 0.852 nan 8.190 nan 0.000 0.464 20 T N 5.663 120.139 114.554 -0.130 0.000 2.937 20 T HA 0.651 5.001 4.350 -0.000 0.000 0.297 20 T C -0.549 174.101 174.700 -0.084 0.000 0.991 20 T CA -0.514 61.514 62.100 -0.119 0.000 0.990 20 T CB 1.207 70.031 68.868 -0.073 0.000 0.991 20 T HN 0.738 nan 8.240 nan 0.000 0.440 21 M N 0.621 120.159 119.600 -0.103 0.000 2.457 21 M HA 0.820 5.300 4.480 -0.000 0.000 0.300 21 M C -1.048 175.346 176.300 0.155 0.000 1.141 21 M CA -0.829 54.479 55.300 0.013 0.000 0.901 21 M CB 2.276 34.884 32.600 0.013 0.000 1.687 21 M HN 0.341 nan 8.290 nan 0.000 0.449 22 S N 1.146 117.006 115.700 0.267 0.000 2.664 22 S HA 0.808 5.278 4.470 -0.000 0.000 0.304 22 S C -1.071 173.787 174.600 0.430 0.000 1.099 22 S CA -0.731 57.693 58.200 0.372 0.000 1.003 22 S CB 2.024 65.346 63.200 0.203 0.000 1.092 22 S HN 0.904 nan 8.310 nan 0.000 0.525 23 c N 1.845 120.662 118.600 0.362 0.000 2.752 23 c HA 0.645 5.215 4.570 -0.000 0.000 0.360 23 c C -1.742 172.473 174.090 0.208 0.000 1.081 23 c CA -0.615 55.800 56.329 0.142 0.000 1.272 23 c CB -0.098 42.247 42.510 -0.276 0.000 1.754 23 c HN 0.960 nan 8.230 nan 0.000 0.483 24 K N 3.929 124.415 120.400 0.143 0.000 2.371 24 K HA 0.687 5.006 4.320 -0.000 0.000 0.251 24 K C -0.411 176.260 176.600 0.119 0.000 0.934 24 K CA -0.244 56.130 56.287 0.144 0.000 0.798 24 K CB 2.353 34.904 32.500 0.084 0.000 1.204 24 K HN 0.815 nan 8.250 nan 0.000 0.427 25 S N -0.394 115.391 115.700 0.141 0.000 2.608 25 S HA 0.126 4.595 4.470 -0.000 0.000 0.291 25 S C 1.078 175.721 174.600 0.071 0.000 1.146 25 S CA -0.677 57.586 58.200 0.105 0.000 1.043 25 S CB 1.606 64.886 63.200 0.133 0.000 1.037 25 S HN 0.663 nan 8.310 nan 0.000 0.520 26 S N 1.113 116.849 115.700 0.060 0.000 2.507 26 S HA 0.019 4.488 4.470 -0.000 0.000 0.235 26 S C 0.985 175.612 174.600 0.045 0.000 0.988 26 S CA 0.759 58.987 58.200 0.047 0.000 0.944 26 S CB -0.746 62.480 63.200 0.043 0.000 0.762 26 S HN 1.079 nan 8.310 nan 0.000 0.526 27 S N 0.827 116.553 115.700 0.042 0.000 1.235 27 S HA -0.142 4.328 4.470 -0.000 0.000 0.253 27 S C 0.673 175.290 174.600 0.028 0.000 0.613 27 S CA 0.549 58.767 58.200 0.030 0.000 0.987 27 S CB -1.524 61.692 63.200 0.028 0.000 0.951 27 S HN 0.777 nan 8.310 nan 0.000 0.486 28 N N 1.008 119.732 118.700 0.039 0.000 2.143 28 N HA 0.256 4.996 4.740 -0.000 0.000 0.222 28 N C 0.095 175.613 175.510 0.014 0.000 1.264 28 N CA 0.552 53.615 53.050 0.021 0.000 0.897 28 N CB -0.048 38.450 38.487 0.018 0.000 1.092 28 N HN 0.300 nan 8.380 nan 0.000 0.516 29 Q N -0.416 119.407 119.800 0.039 0.000 2.480 29 Q HA -0.190 4.150 4.340 -0.000 0.000 0.265 29 Q C -0.976 175.049 176.000 0.041 0.000 1.072 29 Q CA 0.993 56.819 55.803 0.037 0.000 1.018 29 Q CB -1.765 26.982 28.738 0.016 0.000 1.433 29 Q HN 0.633 nan 8.270 nan 0.000 0.513 30 K N 1.012 121.455 120.400 0.072 0.000 2.156 30 K HA 0.332 4.652 4.320 -0.000 0.000 0.271 30 K C 0.176 176.922 176.600 0.244 0.000 0.995 30 K CA -0.539 55.768 56.287 0.033 0.000 0.890 30 K CB 0.846 33.208 32.500 -0.231 0.000 1.073 30 K HN 0.050 nan 8.250 nan 0.000 0.454 31 N N 2.692 121.525 118.700 0.221 0.000 2.408 31 N HA 0.064 4.804 4.740 -0.000 0.000 0.257 31 N C -0.811 174.889 175.510 0.317 0.000 1.064 31 N CA -0.134 53.100 53.050 0.308 0.000 0.952 31 N CB 0.596 39.309 38.487 0.378 0.000 1.093 31 N HN 0.409 nan 8.380 nan 0.000 0.490 32 Y N 2.379 122.798 120.300 0.199 0.000 2.889 32 Y HA 0.191 4.741 4.550 -0.000 0.000 0.367 32 Y C 0.163 176.102 175.900 0.064 0.000 1.197 32 Y CA -0.193 58.059 58.100 0.252 0.000 1.993 32 Y CB -0.294 38.384 38.460 0.363 0.000 2.112 32 Y HN 0.395 nan 8.280 nan 0.000 0.413 33 L N 0.943 122.118 121.223 -0.079 0.000 2.408 33 L HA 0.949 5.289 4.340 -0.000 0.000 0.268 33 L C -0.981 175.756 176.870 -0.221 0.000 0.986 33 L CA -0.559 54.106 54.840 -0.292 0.000 0.820 33 L CB 1.644 43.158 42.059 -0.908 0.000 1.303 33 L HN 0.164 nan 8.230 nan 0.000 0.411 34 A N 3.181 125.911 122.820 -0.150 0.000 2.469 34 A HA 0.845 5.165 4.320 -0.000 0.000 0.299 34 A C -2.186 175.362 177.584 -0.061 0.000 1.098 34 A CA -0.470 51.513 52.037 -0.089 0.000 0.737 34 A CB 0.970 19.905 19.000 -0.108 0.000 1.312 34 A HN 0.716 nan 8.150 nan 0.000 0.414 35 W N -0.082 121.126 121.300 -0.153 0.000 2.736 35 W HA 0.687 5.347 4.660 -0.001 0.000 0.335 35 W C -1.287 175.131 176.519 -0.170 0.000 1.059 35 W CA 0.060 57.423 57.345 0.030 0.000 1.226 35 W CB 1.548 31.048 29.460 0.067 0.000 1.416 35 W HN 0.596 nan 8.180 nan 0.000 0.505 36 Y N 0.923 121.519 120.300 0.494 0.000 2.524 36 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 36 Y C -0.070 176.071 175.900 0.401 0.000 1.012 36 Y CA -1.560 56.767 58.100 0.379 0.000 1.068 36 Y CB 1.951 40.618 38.460 0.347 0.000 1.249 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.082 122.106 119.800 0.374 0.000 2.337 37 Q HA 0.438 4.778 4.340 -0.000 0.000 0.266 37 Q C -1.557 174.511 176.000 0.113 0.000 1.023 37 Q CA -0.913 54.969 55.803 0.133 0.000 0.829 37 Q CB 2.021 30.811 28.738 0.087 0.000 1.306 37 Q HN 0.819 nan 8.270 nan 0.000 0.449 38 Q N 3.418 123.226 119.800 0.014 0.000 2.294 38 Q HA 0.343 4.683 4.340 -0.000 0.000 0.264 38 Q C -1.579 174.413 176.000 -0.012 0.000 0.992 38 Q CA -0.462 55.386 55.803 0.074 0.000 0.747 38 Q CB 1.451 30.324 28.738 0.225 0.000 1.262 38 Q HN 0.470 nan 8.270 nan 0.000 0.452 39 K N 3.740 124.135 120.400 -0.008 0.000 2.098 39 K HA 0.452 4.771 4.320 -0.000 0.000 0.261 39 K C -2.465 174.137 176.600 0.005 0.000 0.987 39 K CA -1.978 54.301 56.287 -0.012 0.000 0.916 39 K CB 1.033 33.532 32.500 -0.001 0.000 1.039 39 K HN 0.431 nan 8.250 nan 0.000 0.455 40 P HA -0.131 nan 4.420 nan 0.000 0.261 40 P C 0.360 177.663 177.300 0.005 0.000 1.165 40 P CA 1.126 64.230 63.100 0.007 0.000 0.759 40 P CB 0.252 31.955 31.700 0.006 0.000 0.772 41 G N 1.466 110.268 108.800 0.003 0.000 2.187 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 41 G C 0.072 174.970 174.900 -0.003 0.000 1.000 41 G CA 0.262 45.361 45.100 -0.002 0.000 0.718 41 G HN 0.647 nan 8.290 nan 0.000 0.519 42 Q N -0.064 119.736 119.800 0.000 0.000 2.394 42 Q HA 0.644 4.983 4.340 -0.000 0.000 0.273 42 Q C 0.658 176.658 176.000 -0.000 0.000 1.089 42 Q CA -0.130 55.675 55.803 0.002 0.000 0.812 42 Q CB 1.554 30.297 28.738 0.009 0.000 1.353 42 Q HN 0.597 nan 8.270 nan 0.000 0.438 43 S N 2.243 117.940 115.700 -0.004 0.000 2.617 43 S HA 0.515 4.985 4.470 -0.000 0.000 0.259 43 S C -2.361 172.250 174.600 0.019 0.000 1.301 43 S CA -0.894 57.298 58.200 -0.013 0.000 0.984 43 S CB 0.450 63.641 63.200 -0.015 0.000 0.954 43 S HN 0.426 nan 8.310 nan 0.000 0.572 44 P HA 0.359 nan 4.420 nan 0.000 0.276 44 P C -1.156 176.242 177.300 0.163 0.000 1.244 44 P CA -0.576 62.593 63.100 0.114 0.000 0.801 44 P CB 0.384 32.133 31.700 0.083 0.000 1.006 45 K N 1.215 121.743 120.400 0.214 0.000 2.443 45 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 45 K C -1.055 175.642 176.600 0.160 0.000 0.933 45 K CA -1.130 55.251 56.287 0.157 0.000 0.792 45 K CB 1.182 33.719 32.500 0.062 0.000 1.185 45 K HN 0.143 nan 8.250 nan 0.000 0.425 46 L N 4.084 125.343 121.223 0.060 0.000 2.490 46 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 46 L C -0.198 176.573 176.870 -0.165 0.000 1.201 46 L CA 0.360 55.052 54.840 -0.248 0.000 0.869 46 L CB 0.222 42.122 42.059 -0.265 0.000 1.123 46 L HN 0.976 nan 8.230 nan 0.000 0.484 47 L N 4.253 125.366 121.223 -0.183 0.000 2.541 47 L HA 0.316 4.656 4.340 -0.000 0.000 0.187 47 L C -0.286 176.546 176.870 -0.064 0.000 1.098 47 L CA 0.045 54.807 54.840 -0.129 0.000 0.846 47 L CB 0.349 42.351 42.059 -0.096 0.000 1.151 47 L HN 0.405 nan 8.230 nan 0.000 0.492 48 V N -0.028 119.877 119.914 -0.015 0.000 2.638 48 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 48 V C -1.293 174.821 176.094 0.033 0.000 1.052 48 V CA -0.739 61.573 62.300 0.019 0.000 0.885 48 V CB 1.649 33.503 31.823 0.052 0.000 0.999 48 V HN 0.196 nan 8.190 nan 0.000 0.424 49 Y N 1.681 121.871 120.300 -0.184 0.000 2.562 49 Y HA 0.863 5.413 4.550 -0.000 0.000 0.343 49 Y C -0.290 175.468 175.900 -0.236 0.000 1.025 49 Y CA -2.840 55.040 58.100 -0.367 0.000 1.082 49 Y CB 0.662 38.757 38.460 -0.607 0.000 1.264 49 Y HN 0.413 nan 8.280 nan 0.000 0.478 50 F N 0.745 120.618 119.950 -0.129 0.000 3.080 50 F HA -0.162 4.365 4.527 -0.000 0.000 0.292 50 F C 1.310 177.036 175.800 -0.122 0.000 0.891 50 F CA 1.079 58.959 58.000 -0.201 0.000 1.086 50 F CB -1.793 37.063 39.000 -0.241 0.000 1.095 50 F HN 1.263 nan 8.300 nan 0.000 0.633 51 A N -1.787 121.068 122.820 0.058 0.000 4.414 51 A HA -0.352 3.968 4.320 -0.000 0.000 0.259 51 A C 1.779 179.455 177.584 0.153 0.000 0.774 51 A CA 2.944 55.059 52.037 0.129 0.000 1.184 51 A CB -1.894 17.246 19.000 0.233 0.000 1.070 51 A HN 1.838 nan 8.150 nan 0.000 0.747 52 S N -3.624 112.107 115.700 0.052 0.000 2.661 52 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 52 S C 0.289 174.833 174.600 -0.093 0.000 1.075 52 S CA 0.921 59.124 58.200 0.005 0.000 1.251 52 S CB -0.119 63.095 63.200 0.024 0.000 1.167 52 S HN 0.887 nan 8.310 nan 0.000 0.648 53 T N 4.337 118.756 114.554 -0.225 0.000 2.738 53 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 53 T C 0.126 174.588 174.700 -0.397 0.000 0.913 53 T CA -0.201 61.653 62.100 -0.409 0.000 1.103 53 T CB 0.262 68.661 68.868 -0.782 0.000 0.880 53 T HN 0.277 nan 8.240 nan 0.000 0.526 54 R N 2.337 122.735 120.500 -0.170 0.000 2.679 54 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 54 R C 0.601 176.921 176.300 0.032 0.000 1.044 54 R CA -0.392 55.670 56.100 -0.064 0.000 1.105 54 R CB 0.505 30.790 30.300 -0.026 0.000 0.989 54 R HN 0.577 nan 8.270 nan 0.000 0.447 55 E N 0.952 121.211 120.200 0.099 0.000 2.349 55 E HA 0.055 4.405 4.350 -0.000 0.000 0.262 55 E C -0.844 175.795 176.600 0.065 0.000 1.088 55 E CA -0.269 56.235 56.400 0.173 0.000 0.899 55 E CB 0.904 30.637 29.700 0.055 0.000 1.044 55 E HN 0.408 nan 8.360 nan 0.000 0.420 56 S N 2.163 117.898 115.700 0.057 0.000 2.555 56 S HA 0.381 4.851 4.470 -0.000 0.000 0.293 56 S C 0.901 175.501 174.600 -0.000 0.000 1.248 56 S CA 0.460 58.675 58.200 0.026 0.000 1.096 56 S CB -0.039 63.172 63.200 0.017 0.000 0.881 56 S HN 0.922 nan 8.310 nan 0.000 0.498 57 G N 1.835 110.633 108.800 -0.002 0.000 2.179 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 57 G C -0.010 174.871 174.900 -0.031 0.000 0.990 57 G CA -0.279 44.815 45.100 -0.011 0.000 0.646 57 G HN 0.718 nan 8.290 nan 0.000 0.517 58 V N 2.263 122.148 119.914 -0.049 0.000 2.461 58 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 58 V C -1.022 175.070 176.094 -0.002 0.000 1.047 58 V CA -1.333 60.901 62.300 -0.111 0.000 0.955 58 V CB 1.148 32.860 31.823 -0.185 0.000 0.988 58 V HN 0.147 nan 8.190 nan 0.000 0.471 59 P HA 0.034 nan 4.420 nan 0.000 0.269 59 P C 0.736 178.175 177.300 0.232 0.000 1.211 59 P CA -0.081 63.135 63.100 0.193 0.000 0.781 59 P CB 0.537 32.424 31.700 0.311 0.000 0.877 60 D N 1.129 121.608 120.400 0.132 0.000 2.178 60 D HA -0.148 4.491 4.640 -0.000 0.000 0.201 60 D C 1.808 178.149 176.300 0.069 0.000 0.980 60 D CA 1.018 55.067 54.000 0.083 0.000 0.842 60 D CB 0.024 40.845 40.800 0.035 0.000 0.948 60 D HN 0.498 nan 8.370 nan 0.000 0.472 61 R N 0.435 120.959 120.500 0.039 0.000 2.211 61 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 61 R C 0.452 176.623 176.300 -0.215 0.000 1.144 61 R CA 0.633 56.658 56.100 -0.126 0.000 0.992 61 R CB -0.674 29.479 30.300 -0.245 0.000 0.869 61 R HN 0.012 nan 8.270 nan 0.000 0.462 62 F N 1.782 121.680 119.950 -0.088 0.000 2.424 62 F HA 0.396 4.923 4.527 -0.000 0.000 0.356 62 F C 0.006 175.724 175.800 -0.136 0.000 1.110 62 F CA -0.866 57.053 58.000 -0.134 0.000 1.161 62 F CB 0.931 39.863 39.000 -0.113 0.000 1.115 62 F HN -0.131 nan 8.300 nan 0.000 0.507 63 I N 2.792 123.341 120.570 -0.035 0.000 2.468 63 I HA 0.441 4.610 4.170 -0.000 0.000 0.285 63 I C 0.273 176.321 176.117 -0.116 0.000 1.039 63 I CA -0.498 60.768 61.300 -0.058 0.000 1.074 63 I CB 1.791 39.754 38.000 -0.061 0.000 1.228 63 I HN 0.657 nan 8.210 nan 0.000 0.436 64 G N 3.664 112.412 108.800 -0.087 0.000 2.372 64 G HA2 0.656 4.616 3.960 -0.000 0.000 0.283 64 G HA3 0.656 4.616 3.960 -0.000 0.000 0.283 64 G C -0.342 174.591 174.900 0.055 0.000 1.177 64 G CA -0.118 44.944 45.100 -0.064 0.000 0.842 64 G HN 0.676 nan 8.290 nan 0.000 0.503 65 S N 0.348 116.133 115.700 0.142 0.000 2.688 65 S HA 0.943 5.413 4.470 -0.000 0.000 0.275 65 S C 0.027 174.799 174.600 0.287 0.000 1.175 65 S CA 0.143 58.442 58.200 0.164 0.000 0.818 65 S CB 1.533 64.776 63.200 0.071 0.000 1.157 65 S HN 2.573 nan 8.310 nan 0.000 0.482 66 G N -0.041 108.863 108.800 0.172 0.000 2.603 66 G HA2 0.431 4.390 3.960 -0.000 0.000 0.686 66 G HA3 0.431 4.390 3.960 -0.000 0.000 0.686 66 G C -0.467 174.441 174.900 0.013 0.000 1.286 66 G CA 0.052 45.181 45.100 0.049 0.000 0.871 66 G HN 2.418 nan 8.290 nan 0.000 0.568 67 S N -1.158 114.328 115.700 -0.355 0.000 2.567 67 S HA 0.935 5.405 4.470 -0.000 0.000 0.270 67 S C 1.117 175.448 174.600 -0.448 0.000 1.152 67 S CA 0.688 58.749 58.200 -0.232 0.000 0.835 67 S CB 1.376 64.554 63.200 -0.037 0.000 1.115 67 S HN 3.093 nan 8.310 nan 0.000 0.459 68 G N 1.844 110.538 108.800 -0.177 0.000 3.879 68 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.318 68 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.318 68 G C 0.991 175.801 174.900 -0.150 0.000 1.344 68 G CA 1.648 46.666 45.100 -0.136 0.000 1.024 68 G HN 2.233 nan 8.290 nan 0.000 0.681 69 T N -2.507 111.882 114.554 -0.276 0.000 2.959 69 T HA 0.433 4.783 4.350 -0.000 0.000 0.254 69 T C 0.058 174.606 174.700 -0.253 0.000 1.003 69 T CA 1.131 63.149 62.100 -0.136 0.000 0.950 69 T CB 0.694 69.528 68.868 -0.057 0.000 1.090 69 T HN 0.399 nan 8.240 nan 0.000 0.503 70 D N 1.174 121.251 120.400 -0.537 0.000 2.344 70 D HA 0.639 5.279 4.640 -0.000 0.000 0.239 70 D C -1.135 174.805 176.300 -0.599 0.000 1.064 70 D CA -0.380 53.394 54.000 -0.376 0.000 0.829 70 D CB 1.056 41.747 40.800 -0.181 0.000 1.129 70 D HN 0.269 nan 8.370 nan 0.000 0.506 71 F N 0.067 120.101 119.950 0.140 0.000 2.611 71 F HA 0.661 5.188 4.527 0.000 0.000 0.324 71 F C 0.503 176.520 175.800 0.361 0.000 1.061 71 F CA -0.718 57.428 58.000 0.244 0.000 0.954 71 F CB 2.164 41.335 39.000 0.286 0.000 1.301 71 F HN -0.090 nan 8.300 nan 0.000 0.482 72 T N 2.021 116.918 114.554 0.571 0.000 2.933 72 T HA 0.520 4.869 4.350 -0.000 0.000 0.305 72 T C -1.879 172.763 174.700 -0.096 0.000 1.092 72 T CA -0.471 61.804 62.100 0.292 0.000 1.008 72 T CB 2.012 70.942 68.868 0.104 0.000 1.102 72 T HN 0.465 nan 8.240 nan 0.000 0.469 73 L N 2.984 123.837 121.223 -0.618 0.000 2.313 73 L HA 0.742 5.081 4.340 -0.000 0.000 0.283 73 L C -0.511 176.057 176.870 -0.504 0.000 1.013 73 L CA 0.206 54.464 54.840 -0.970 0.000 0.816 73 L CB 1.432 42.443 42.059 -1.746 0.000 1.236 73 L HN 0.709 nan 8.230 nan 0.000 0.419 74 T N 5.896 120.232 114.554 -0.364 0.000 2.863 74 T HA 0.626 4.975 4.350 -0.000 0.000 0.285 74 T C -0.332 174.179 174.700 -0.316 0.000 1.009 74 T CA -0.260 61.674 62.100 -0.276 0.000 0.989 74 T CB 1.394 70.155 68.868 -0.180 0.000 1.004 74 T HN 0.406 nan 8.240 nan 0.000 0.455 75 I N 2.745 123.107 120.570 -0.347 0.000 2.420 75 I HA 0.168 4.338 4.170 -0.000 0.000 0.282 75 I C 1.540 177.470 176.117 -0.312 0.000 1.019 75 I CA -0.643 60.375 61.300 -0.469 0.000 1.130 75 I CB 1.744 39.390 38.000 -0.591 0.000 1.262 75 I HN 0.811 nan 8.210 nan 0.000 0.454 76 S N 3.062 118.608 115.700 -0.257 0.000 2.359 76 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 76 S C 1.044 175.555 174.600 -0.149 0.000 1.039 76 S CA 0.911 59.009 58.200 -0.169 0.000 1.042 76 S CB -0.066 63.058 63.200 -0.127 0.000 0.915 76 S HN 0.554 nan 8.310 nan 0.000 0.439 77 S N 0.776 116.378 115.700 -0.164 0.000 2.524 77 S HA 0.481 4.951 4.470 -0.000 0.000 0.227 77 S C -0.691 173.818 174.600 -0.150 0.000 1.304 77 S CA -0.676 57.450 58.200 -0.124 0.000 1.185 77 S CB 1.037 64.185 63.200 -0.087 0.000 1.104 77 S HN 0.468 nan 8.310 nan 0.000 0.475 78 V N 4.925 124.745 119.914 -0.155 0.000 2.763 78 V HA 0.266 4.386 4.120 -0.000 0.000 0.306 78 V C 0.006 176.048 176.094 -0.088 0.000 1.059 78 V CA 0.858 63.066 62.300 -0.155 0.000 1.138 78 V CB 1.126 32.873 31.823 -0.127 0.000 0.940 78 V HN 0.888 nan 8.190 nan 0.000 0.489 79 Q N 3.912 123.672 119.800 -0.065 0.000 2.301 79 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 79 Q C 1.053 177.061 176.000 0.015 0.000 1.035 79 Q CA -0.163 55.631 55.803 -0.015 0.000 0.856 79 Q CB 1.844 30.584 28.738 0.005 0.000 1.337 79 Q HN 0.908 nan 8.270 nan 0.000 0.450 80 A N 1.870 124.701 122.820 0.018 0.000 1.948 80 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 80 A C 1.503 179.114 177.584 0.045 0.000 1.177 80 A CA 2.152 54.205 52.037 0.027 0.000 0.636 80 A CB -0.601 18.411 19.000 0.020 0.000 0.815 80 A HN 0.883 nan 8.150 nan 0.000 0.449 81 E N -0.668 119.565 120.200 0.055 0.000 2.516 81 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 81 E C -0.038 176.630 176.600 0.114 0.000 1.069 81 E CA 0.830 57.274 56.400 0.073 0.000 0.876 81 E CB -0.180 29.564 29.700 0.073 0.000 0.843 81 E HN 0.503 nan 8.360 nan 0.000 0.530 82 D N 1.175 121.654 120.400 0.131 0.000 2.349 82 D HA -0.063 4.577 4.640 -0.000 0.000 0.214 82 D C 0.281 176.714 176.300 0.222 0.000 1.063 82 D CA 0.184 54.318 54.000 0.224 0.000 0.847 82 D CB 0.141 41.048 40.800 0.179 0.000 0.933 82 D HN 0.318 nan 8.370 nan 0.000 0.513 83 Q N 1.129 121.003 119.800 0.124 0.000 2.244 83 Q HA 0.310 4.650 4.340 -0.000 0.000 0.278 83 Q C -0.644 175.384 176.000 0.045 0.000 1.093 83 Q CA 0.009 55.868 55.803 0.094 0.000 0.916 83 Q CB 0.301 29.072 28.738 0.054 0.000 1.159 83 Q HN 0.121 nan 8.270 nan 0.000 0.384 84 A N 4.200 127.018 122.820 -0.004 0.000 2.457 84 A HA 0.381 4.701 4.320 -0.000 0.000 0.305 84 A C -1.749 175.636 177.584 -0.332 0.000 1.110 84 A CA -0.918 51.007 52.037 -0.187 0.000 0.616 84 A CB 0.912 19.739 19.000 -0.287 0.000 1.371 84 A HN 0.762 nan 8.150 nan 0.000 0.525 85 D N -0.122 120.039 120.400 -0.399 0.000 2.193 85 D HA 0.600 5.239 4.640 -0.000 0.000 0.244 85 D C -1.594 174.319 176.300 -0.645 0.000 1.064 85 D CA 0.534 54.285 54.000 -0.415 0.000 0.845 85 D CB 0.900 41.559 40.800 -0.236 0.000 1.148 85 D HN 0.343 nan 8.370 nan 0.000 0.464 86 Y N 1.964 122.103 120.300 -0.269 0.000 2.328 86 Y HA 0.475 5.024 4.550 -0.000 0.000 0.336 86 Y C -0.640 175.144 175.900 -0.194 0.000 0.960 86 Y CA -0.828 57.243 58.100 -0.048 0.000 1.134 86 Y CB 0.684 39.219 38.460 0.124 0.000 1.166 86 Y HN 0.276 nan 8.280 nan 0.000 0.464 87 F N 2.029 122.269 119.950 0.482 0.000 2.556 87 F HA 0.688 5.214 4.527 -0.000 0.000 0.327 87 F C 0.006 176.032 175.800 0.376 0.000 1.059 87 F CA -1.229 56.993 58.000 0.370 0.000 0.953 87 F CB 1.367 40.534 39.000 0.277 0.000 1.227 87 F HN 0.511 nan 8.300 nan 0.000 0.478 88 c N 1.076 119.833 118.600 0.260 0.000 2.507 88 c HA 0.818 5.388 4.570 -0.000 0.000 0.319 88 c C -0.901 173.173 174.090 -0.028 0.000 1.208 88 c CA -0.569 55.647 56.329 -0.187 0.000 1.619 88 c CB 1.202 43.181 42.510 -0.885 0.000 2.230 88 c HN 0.923 nan 8.230 nan 0.000 0.492 89 Q N 1.980 121.744 119.800 -0.059 0.000 2.305 89 Q HA 0.517 4.856 4.340 -0.000 0.000 0.271 89 Q C -1.164 174.726 176.000 -0.183 0.000 1.046 89 Q CA -0.144 55.498 55.803 -0.269 0.000 0.798 89 Q CB 2.055 30.484 28.738 -0.516 0.000 1.286 89 Q HN 0.925 nan 8.270 nan 0.000 0.435 90 Q N 2.479 122.123 119.800 -0.260 0.000 2.243 90 Q HA 0.284 4.623 4.340 -0.000 0.000 0.252 90 Q C -0.693 175.216 176.000 -0.152 0.000 0.909 90 Q CA 0.046 55.786 55.803 -0.105 0.000 0.922 90 Q CB 1.138 29.849 28.738 -0.045 0.000 1.215 90 Q HN 0.645 nan 8.270 nan 0.000 0.427 91 H N 2.175 121.288 119.070 0.072 0.000 2.567 91 H HA 0.074 4.630 4.556 -0.000 0.000 0.267 91 H C -0.458 175.056 175.328 0.310 0.000 1.148 91 H CA -0.078 56.058 56.048 0.147 0.000 1.031 91 H CB 0.558 30.408 29.762 0.146 0.000 1.691 91 H HN 0.828 nan 8.280 nan 0.000 0.588 92 Y N 1.649 122.061 120.300 0.187 0.000 2.138 92 Y HA 0.064 4.614 4.550 -0.000 0.000 0.286 92 Y C 0.614 176.505 175.900 -0.015 0.000 1.115 92 Y CA 0.987 59.122 58.100 0.058 0.000 1.105 92 Y CB 0.470 38.969 38.460 0.065 0.000 1.004 92 Y HN -0.061 nan 8.280 nan 0.000 0.494 93 R N -0.262 120.208 120.500 -0.050 0.000 2.854 93 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 93 R C -0.819 175.435 176.300 -0.076 0.000 0.994 93 R CA -0.607 55.407 56.100 -0.144 0.000 0.945 93 R CB 1.004 31.220 30.300 -0.140 0.000 1.194 93 R HN 0.187 nan 8.270 nan 0.000 0.476 94 A N 2.895 125.666 122.820 -0.081 0.000 2.327 94 A HA 0.553 4.873 4.320 -0.000 0.000 0.283 94 A C -1.818 175.736 177.584 -0.051 0.000 1.127 94 A CA -1.153 50.845 52.037 -0.066 0.000 0.810 94 A CB -0.176 18.791 19.000 -0.054 0.000 1.066 94 A HN 0.457 nan 8.150 nan 0.000 0.492 95 P HA 0.249 nan 4.420 nan 0.000 0.279 95 P C -0.831 176.408 177.300 -0.101 0.000 1.239 95 P CA -0.438 62.627 63.100 -0.059 0.000 0.789 95 P CB 0.702 32.382 31.700 -0.032 0.000 0.933 96 R N 1.740 122.137 120.500 -0.172 0.000 3.247 96 R HA 0.139 4.479 4.340 -0.000 0.000 0.212 96 R C 0.444 176.488 176.300 -0.426 0.000 1.604 96 R CA -0.036 55.870 56.100 -0.324 0.000 1.279 96 R CB -1.088 28.910 30.300 -0.502 0.000 1.277 96 R HN 0.545 nan 8.270 nan 0.000 0.669 97 T N -0.586 113.822 114.554 -0.242 0.000 2.939 97 T HA 0.074 4.423 4.350 -0.000 0.000 0.319 97 T C 0.268 174.805 174.700 -0.273 0.000 1.082 97 T CA 0.079 62.090 62.100 -0.149 0.000 1.133 97 T CB 0.364 69.207 68.868 -0.041 0.000 1.019 97 T HN 0.168 nan 8.240 nan 0.000 0.548 98 F N 0.189 120.086 119.950 -0.088 0.000 2.483 98 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 98 F C 1.209 177.009 175.800 -0.000 0.000 1.064 98 F CA -0.697 57.261 58.000 -0.070 0.000 0.986 98 F CB 1.286 40.215 39.000 -0.119 0.000 1.218 98 F HN 0.928 nan 8.300 nan 0.000 0.484 99 G N -0.152 108.806 108.800 0.264 0.000 2.562 99 G HA2 0.395 4.354 3.960 -0.000 0.000 0.275 99 G HA3 0.395 4.354 3.960 -0.000 0.000 0.275 99 G C 0.946 176.015 174.900 0.283 0.000 1.196 99 G CA -0.275 44.944 45.100 0.199 0.000 0.908 99 G HN 0.905 nan 8.290 nan 0.000 0.524 100 G N -1.129 107.791 108.800 0.200 0.000 2.448 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.219 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.219 100 G C 1.046 176.096 174.900 0.251 0.000 1.127 100 G CA 1.076 46.294 45.100 0.198 0.000 0.766 100 G HN 2.046 nan 8.290 nan 0.000 0.552 101 G N -2.402 106.501 108.800 0.173 0.000 2.663 101 G HA2 0.217 4.177 3.960 -0.000 0.000 0.686 101 G HA3 0.217 4.177 3.960 -0.000 0.000 0.686 101 G C -0.630 174.199 174.900 -0.119 0.000 1.246 101 G CA -0.331 44.642 45.100 -0.212 0.000 0.795 101 G HN 0.699 nan 8.290 nan 0.000 0.627 102 T N 1.325 115.780 114.554 -0.163 0.000 2.965 102 T HA 0.474 4.824 4.350 -0.000 0.000 0.306 102 T C 0.072 174.772 174.700 -0.000 0.000 0.991 102 T CA -0.624 61.480 62.100 0.008 0.000 1.001 102 T CB 1.516 70.464 68.868 0.133 0.000 0.984 102 T HN 0.664 nan 8.240 nan 0.000 0.446 103 K N 3.012 123.409 120.400 -0.005 0.000 2.316 103 K HA 0.405 4.724 4.320 -0.000 0.000 0.289 103 K C -0.701 175.935 176.600 0.060 0.000 1.070 103 K CA -0.677 55.611 56.287 0.002 0.000 0.928 103 K CB 0.340 32.841 32.500 0.002 0.000 1.039 103 K HN 0.307 nan 8.250 nan 0.000 0.480 104 L N 4.693 125.977 121.223 0.103 0.000 2.262 104 L HA 0.263 4.602 4.340 -0.000 0.000 0.288 104 L C -0.617 176.305 176.870 0.087 0.000 1.035 104 L CA 0.054 54.976 54.840 0.136 0.000 0.820 104 L CB 1.120 43.359 42.059 0.300 0.000 1.204 104 L HN 0.606 nan 8.230 nan 0.000 0.424 105 E N 5.508 125.741 120.200 0.055 0.000 2.174 105 E HA 0.356 4.706 4.350 -0.000 0.000 0.282 105 E C -1.245 175.375 176.600 0.033 0.000 0.992 105 E CA -0.728 55.695 56.400 0.038 0.000 0.803 105 E CB 0.988 30.704 29.700 0.026 0.000 1.090 105 E HN 0.498 nan 8.360 nan 0.000 0.396 106 I N 4.747 125.336 120.570 0.031 0.000 2.355 106 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 106 I C 0.288 176.413 176.117 0.014 0.000 0.999 106 I CA -0.587 60.725 61.300 0.021 0.000 1.163 106 I CB 1.087 39.101 38.000 0.024 0.000 1.316 106 I HN 0.534 nan 8.210 nan 0.000 0.454 107 K N 0.000 120.405 120.400 0.008 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.291 56.287 0.006 0.000 0.838 107 K CB 0.000 32.502 32.500 0.004 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543