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 3mop_1_J DATA FIRST_RESID 2 DATA SEQUENCE MGPITPSTYV RCLNVGLIRK LSDFIDPQEG WKKLAVAIKK PSGDDRYNQF DATA SEQUENCE HIRRFEALLQ TGKSPTSELL FDWGTTNCTV GDLVDLLIQN EFFAPASLLL DATA SEQUENCE PDAVPLE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.307 176.300 0.012 0.000 1.140 2 M CA 0.000 55.309 55.300 0.016 0.000 0.988 2 M CB 0.000 32.609 32.600 0.014 0.000 1.302 3 G N 0.457 109.263 108.800 0.010 0.000 2.564 3 G HA2 0.228 4.188 3.960 -0.000 0.000 0.212 3 G HA3 0.228 4.188 3.960 -0.000 0.000 0.212 3 G C -1.987 172.918 174.900 0.008 0.000 1.199 3 G CA 0.205 45.310 45.100 0.009 0.000 0.832 3 G HN 0.409 nan 8.290 nan 0.000 0.565 4 P HA 0.293 nan 4.420 nan 0.000 0.237 4 P C -0.546 176.756 177.300 0.004 0.000 1.788 4 P CA -0.567 62.537 63.100 0.006 0.000 1.061 4 P CB -0.472 31.230 31.700 0.003 0.000 1.967 5 I N 0.444 121.019 120.570 0.007 0.000 2.828 5 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 5 I C 1.017 177.135 176.117 0.003 0.000 1.206 5 I CA 0.523 61.827 61.300 0.006 0.000 1.420 5 I CB -0.817 37.191 38.000 0.014 0.000 1.368 5 I HN 0.174 nan 8.210 nan 0.000 0.556 6 T N 3.915 118.464 114.554 -0.009 0.000 2.896 6 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 6 T C -2.446 172.238 174.700 -0.026 0.000 1.108 6 T CA -2.013 60.079 62.100 -0.014 0.000 1.004 6 T CB 2.280 71.135 68.868 -0.022 0.000 1.159 6 T HN 0.343 nan 8.240 nan 0.000 0.499 7 P HA 0.089 nan 4.420 nan 0.000 0.261 7 P C 0.793 178.054 177.300 -0.065 0.000 1.297 7 P CA 0.472 63.556 63.100 -0.027 0.000 0.757 7 P CB -0.193 31.502 31.700 -0.008 0.000 1.149 8 S N -3.911 111.734 115.700 -0.091 0.000 2.549 8 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 8 S C 1.000 175.452 174.600 -0.248 0.000 1.039 8 S CA -0.075 58.035 58.200 -0.149 0.000 0.942 8 S CB -0.953 62.180 63.200 -0.112 0.000 0.881 8 S HN 0.203 nan 8.310 nan 0.000 0.503 9 T N 0.109 114.554 114.554 -0.183 0.000 2.726 9 T HA 0.477 4.827 4.350 -0.000 0.000 0.294 9 T C -0.524 174.020 174.700 -0.260 0.000 1.013 9 T CA -0.263 61.718 62.100 -0.197 0.000 0.996 9 T CB -0.018 68.811 68.868 -0.065 0.000 1.016 9 T HN 0.197 nan 8.240 nan 0.000 0.529 10 Y N 0.134 120.399 120.300 -0.059 0.000 2.323 10 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 10 Y C 1.504 177.347 175.900 -0.095 0.000 1.092 10 Y CA -0.974 57.071 58.100 -0.092 0.000 1.150 10 Y CB 1.075 39.477 38.460 -0.096 0.000 1.200 10 Y HN 0.431 nan 8.280 nan 0.000 0.472 11 V N 3.010 122.954 119.914 0.049 0.000 2.220 11 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 11 V C 1.841 177.930 176.094 -0.008 0.000 1.049 11 V CA 2.422 64.712 62.300 -0.016 0.000 1.003 11 V CB -0.597 31.159 31.823 -0.111 0.000 0.634 11 V HN 0.834 nan 8.190 nan 0.000 0.444 12 R N 0.270 120.731 120.500 -0.064 0.000 2.397 12 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 12 R C 1.437 177.711 176.300 -0.042 0.000 1.102 12 R CA 1.180 57.216 56.100 -0.106 0.000 1.040 12 R CB -1.950 28.200 30.300 -0.251 0.000 0.844 12 R HN 0.490 nan 8.270 nan 0.000 0.478 13 C N 0.413 119.721 119.300 0.012 0.000 2.693 13 C HA 0.363 4.823 4.460 -0.000 0.000 0.286 13 C C 0.248 175.258 174.990 0.032 0.000 1.277 13 C CA -0.761 58.275 59.018 0.031 0.000 1.705 13 C CB -1.156 26.629 27.740 0.076 0.000 1.879 13 C HN 0.437 nan 8.230 nan 0.000 0.607 14 L N 3.268 124.510 121.223 0.031 0.000 2.276 14 L HA 0.266 4.606 4.340 -0.000 0.000 0.286 14 L C -0.166 176.721 176.870 0.030 0.000 1.061 14 L CA -0.258 54.600 54.840 0.030 0.000 0.807 14 L CB 0.627 42.706 42.059 0.032 0.000 1.177 14 L HN 0.427 nan 8.230 nan 0.000 0.429 15 N N 3.248 121.960 118.700 0.021 0.000 2.219 15 N HA -0.091 4.649 4.740 -0.000 0.000 0.263 15 N C 0.720 176.240 175.510 0.016 0.000 1.269 15 N CA -0.047 53.013 53.050 0.016 0.000 0.831 15 N CB 0.605 39.097 38.487 0.009 0.000 1.059 15 N HN 0.377 nan 8.380 nan 0.000 0.475 16 V N 0.409 120.334 119.914 0.017 0.000 3.510 16 V HA 0.031 4.151 4.120 -0.000 0.000 0.270 16 V C 2.167 178.260 176.094 -0.002 0.000 1.201 16 V CA 1.309 63.618 62.300 0.014 0.000 1.166 16 V CB -1.082 30.752 31.823 0.019 0.000 0.825 16 V HN 0.800 nan 8.190 nan 0.000 0.484 17 G N 1.567 110.363 108.800 -0.006 0.000 2.395 17 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 17 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 17 G C 1.471 176.354 174.900 -0.029 0.000 1.177 17 G CA 1.000 46.090 45.100 -0.017 0.000 0.794 17 G HN 0.520 nan 8.290 nan 0.000 0.532 18 L N 0.671 121.879 121.223 -0.024 0.000 2.141 18 L HA 0.085 4.425 4.340 -0.000 0.000 0.209 18 L C 2.282 179.122 176.870 -0.049 0.000 1.094 18 L CA 1.089 55.906 54.840 -0.039 0.000 0.763 18 L CB -0.851 41.193 42.059 -0.024 0.000 0.908 18 L HN 0.075 nan 8.230 nan 0.000 0.437 19 I N 1.150 121.705 120.570 -0.024 0.000 2.142 19 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 19 I C 2.753 178.842 176.117 -0.047 0.000 1.078 19 I CA 1.755 63.043 61.300 -0.020 0.000 1.343 19 I CB -1.394 36.615 38.000 0.014 0.000 1.046 19 I HN 0.541 nan 8.210 nan 0.000 0.405 20 R N 1.688 122.161 120.500 -0.045 0.000 2.397 20 R HA -0.190 4.150 4.340 -0.000 0.000 0.213 20 R C 1.896 178.142 176.300 -0.089 0.000 1.102 20 R CA 1.357 57.423 56.100 -0.056 0.000 1.040 20 R CB -0.091 30.183 30.300 -0.043 0.000 0.844 20 R HN 0.439 nan 8.270 nan 0.000 0.478 21 K N 0.818 121.143 120.400 -0.124 0.000 2.273 21 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 21 K C 1.978 178.355 176.600 -0.371 0.000 1.072 21 K CA 0.284 56.444 56.287 -0.212 0.000 0.953 21 K CB -0.053 32.338 32.500 -0.182 0.000 1.043 21 K HN 0.297 nan 8.250 nan 0.000 0.477 22 L N 1.036 122.086 121.223 -0.288 0.000 2.610 22 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 22 L C 1.822 178.599 176.870 -0.155 0.000 1.149 22 L CA 0.806 55.468 54.840 -0.297 0.000 0.872 22 L CB -0.081 41.906 42.059 -0.121 0.000 0.992 22 L HN 0.197 nan 8.230 nan 0.000 0.447 23 S N 1.295 116.916 115.700 -0.133 0.000 2.357 23 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 23 S C 1.559 176.134 174.600 -0.042 0.000 1.031 23 S CA 1.328 59.486 58.200 -0.070 0.000 0.982 23 S CB -0.431 62.731 63.200 -0.063 0.000 0.853 23 S HN 0.753 nan 8.310 nan 0.000 0.458 24 D N 0.291 120.640 120.400 -0.085 0.000 2.309 24 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 24 D C 1.411 177.845 176.300 0.223 0.000 0.968 24 D CA 0.605 54.616 54.000 0.018 0.000 0.882 24 D CB -0.387 40.406 40.800 -0.011 0.000 0.918 24 D HN 0.420 nan 8.370 nan 0.000 0.503 25 F N 1.550 121.489 119.950 -0.018 0.000 2.104 25 F HA 0.027 4.554 4.527 -0.000 0.000 0.288 25 F C 2.490 178.227 175.800 -0.104 0.000 1.107 25 F CA -0.192 57.786 58.000 -0.036 0.000 1.208 25 F CB -0.832 38.151 39.000 -0.029 0.000 1.033 25 F HN -0.132 nan 8.300 nan 0.000 0.478 26 I N -0.115 120.472 120.570 0.028 0.000 2.614 26 I HA -0.188 3.982 4.170 -0.000 0.000 0.258 26 I C 1.784 177.924 176.117 0.038 0.000 1.189 26 I CA 1.053 62.253 61.300 -0.166 0.000 1.462 26 I CB -1.325 36.563 38.000 -0.187 0.000 1.092 26 I HN 0.088 nan 8.210 nan 0.000 0.442 27 D N 1.221 121.686 120.400 0.108 0.000 2.097 27 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 27 D C -1.483 174.961 176.300 0.239 0.000 0.984 27 D CA 1.024 55.140 54.000 0.193 0.000 0.826 27 D CB -1.074 39.778 40.800 0.086 0.000 0.973 27 D HN 0.293 nan 8.370 nan 0.000 0.460 28 P HA 0.230 nan 4.420 nan 0.000 0.282 28 P C -0.632 176.720 177.300 0.086 0.000 1.259 28 P CA -0.065 63.109 63.100 0.122 0.000 0.826 28 P CB 0.793 32.552 31.700 0.098 0.000 1.064 29 Q N -0.020 119.818 119.800 0.063 0.000 2.493 29 Q HA -0.234 4.106 4.340 -0.000 0.000 0.278 29 Q C -0.330 175.642 176.000 -0.046 0.000 1.216 29 Q CA 0.410 56.227 55.803 0.022 0.000 0.875 29 Q CB -1.771 26.991 28.738 0.040 0.000 1.262 29 Q HN 0.524 nan 8.270 nan 0.000 0.468 30 E N -2.614 117.528 120.200 -0.097 0.000 2.805 30 E HA -0.272 4.078 4.350 -0.000 0.000 0.266 30 E C 1.149 177.432 176.600 -0.529 0.000 1.092 30 E CA 1.162 57.312 56.400 -0.418 0.000 0.781 30 E CB -1.440 28.052 29.700 -0.346 0.000 1.379 30 E HN 0.759 nan 8.360 nan 0.000 0.433 31 G N 0.332 108.994 108.800 -0.230 0.000 2.469 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 31 G C 1.212 175.994 174.900 -0.197 0.000 1.136 31 G CA 0.975 46.007 45.100 -0.113 0.000 0.759 31 G HN 0.553 nan 8.290 nan 0.000 0.562 32 W N 0.807 122.033 121.300 -0.123 0.000 2.467 32 W HA 0.191 4.851 4.660 -0.000 0.000 0.275 32 W C 1.824 178.280 176.519 -0.106 0.000 1.239 32 W CA 0.693 57.947 57.345 -0.151 0.000 1.266 32 W CB -0.606 28.752 29.460 -0.170 0.000 1.112 32 W HN 0.169 nan 8.180 nan 0.000 0.576 33 K N 1.149 120.932 120.400 -1.028 0.000 2.032 33 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 33 K C 2.048 178.484 176.600 -0.272 0.000 1.048 33 K CA 1.927 57.745 56.287 -0.783 0.000 0.927 33 K CB -0.026 31.931 32.500 -0.905 0.000 0.712 33 K HN -0.113 nan 8.250 nan 0.000 0.441 34 K N 0.673 120.961 120.400 -0.187 0.000 2.097 34 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 34 K C 1.823 178.452 176.600 0.048 0.000 1.050 34 K CA 0.626 56.897 56.287 -0.027 0.000 0.938 34 K CB -0.311 32.227 32.500 0.064 0.000 0.718 34 K HN -0.005 nan 8.250 nan 0.000 0.442 35 L N 0.717 121.997 121.223 0.095 0.000 1.988 35 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 35 L C 2.030 178.888 176.870 -0.020 0.000 1.071 35 L CA 2.041 56.921 54.840 0.066 0.000 0.744 35 L CB -1.406 40.675 42.059 0.037 0.000 0.893 35 L HN 0.192 nan 8.230 nan 0.000 0.433 36 A N -0.766 122.055 122.820 0.001 0.000 1.915 36 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 36 A C 2.140 179.776 177.584 0.087 0.000 1.198 36 A CA 2.834 54.890 52.037 0.032 0.000 0.647 36 A CB -1.169 17.847 19.000 0.028 0.000 0.825 36 A HN 0.378 nan 8.150 nan 0.000 0.456 37 V N -1.580 118.350 119.914 0.027 0.000 3.041 37 V HA 0.077 4.197 4.120 -0.000 0.000 0.260 37 V C 2.560 178.630 176.094 -0.040 0.000 1.105 37 V CA 1.266 63.572 62.300 0.009 0.000 1.125 37 V CB -1.218 30.600 31.823 -0.008 0.000 0.730 37 V HN 0.578 nan 8.190 nan 0.000 0.479 38 A N 0.093 122.877 122.820 -0.060 0.000 2.119 38 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 38 A C 1.175 178.668 177.584 -0.152 0.000 1.152 38 A CA 0.389 52.375 52.037 -0.085 0.000 0.708 38 A CB -0.299 18.664 19.000 -0.062 0.000 0.805 38 A HN 0.427 nan 8.150 nan 0.000 0.460 39 I N 1.277 121.706 120.570 -0.236 0.000 2.436 39 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 39 I C -0.303 175.645 176.117 -0.283 0.000 1.083 39 I CA 0.492 61.528 61.300 -0.440 0.000 1.372 39 I CB 0.119 37.687 38.000 -0.720 0.000 1.408 39 I HN 0.204 nan 8.210 nan 0.000 0.516 40 K N 5.693 125.989 120.400 -0.173 0.000 2.378 40 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 40 K C -0.163 176.426 176.600 -0.018 0.000 0.931 40 K CA -1.046 55.185 56.287 -0.094 0.000 0.794 40 K CB 2.750 35.217 32.500 -0.055 0.000 1.181 40 K HN 0.301 nan 8.250 nan 0.000 0.425 41 K N 1.312 121.699 120.400 -0.022 0.000 2.143 41 K HA 0.095 4.415 4.320 -0.000 0.000 0.239 41 K C -1.680 174.941 176.600 0.034 0.000 1.048 41 K CA -1.358 54.946 56.287 0.028 0.000 0.867 41 K CB 0.091 32.597 32.500 0.010 0.000 1.088 41 K HN 0.281 nan 8.250 nan 0.000 0.510 42 P HA -0.010 nan 4.420 nan 0.000 0.219 42 P C 0.938 178.249 177.300 0.018 0.000 1.150 42 P CA 1.015 64.135 63.100 0.034 0.000 0.814 42 P CB 0.230 31.950 31.700 0.034 0.000 0.787 43 S N -1.158 114.549 115.700 0.012 0.000 2.387 43 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 43 S C 1.918 176.518 174.600 -0.001 0.000 1.035 43 S CA 1.706 59.909 58.200 0.004 0.000 1.014 43 S CB -1.078 62.122 63.200 0.000 0.000 0.836 43 S HN 0.392 nan 8.310 nan 0.000 0.466 44 G N 0.749 109.547 108.800 -0.004 0.000 2.391 44 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.204 44 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.204 44 G C -0.500 174.387 174.900 -0.022 0.000 1.012 44 G CA -0.141 44.953 45.100 -0.010 0.000 0.651 44 G HN 0.478 nan 8.290 nan 0.000 0.494 45 D N 1.926 122.311 120.400 -0.025 0.000 2.419 45 D HA 0.416 5.056 4.640 -0.000 0.000 0.236 45 D C 0.415 176.682 176.300 -0.055 0.000 1.165 45 D CA 0.002 53.980 54.000 -0.037 0.000 0.882 45 D CB 0.395 41.174 40.800 -0.036 0.000 1.201 45 D HN 0.161 nan 8.370 nan 0.000 0.443 46 D N 0.082 120.444 120.400 -0.063 0.000 2.583 46 D HA -0.062 4.578 4.640 -0.000 0.000 0.232 46 D C 1.069 177.295 176.300 -0.123 0.000 1.128 46 D CA 0.203 54.154 54.000 -0.082 0.000 0.859 46 D CB 0.674 41.433 40.800 -0.068 0.000 1.169 46 D HN 0.312 nan 8.370 nan 0.000 0.481 47 R N 2.992 123.377 120.500 -0.191 0.000 2.078 47 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 47 R C 0.073 176.165 176.300 -0.345 0.000 1.149 47 R CA 1.279 57.180 56.100 -0.332 0.000 0.916 47 R CB -0.402 29.536 30.300 -0.604 0.000 0.821 47 R HN 0.478 nan 8.270 nan 0.000 0.434 48 Y N 1.313 121.606 120.300 -0.011 0.000 2.304 48 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 48 Y C 0.020 175.846 175.900 -0.124 0.000 1.123 48 Y CA -1.011 57.079 58.100 -0.016 0.000 1.218 48 Y CB 0.485 39.073 38.460 0.213 0.000 1.207 48 Y HN 0.415 nan 8.280 nan 0.000 0.495 49 N N 0.016 118.602 118.700 -0.191 0.000 2.525 49 N HA 0.196 4.936 4.740 -0.000 0.000 0.288 49 N C 0.662 176.222 175.510 0.083 0.000 1.242 49 N CA -0.939 52.052 53.050 -0.099 0.000 0.905 49 N CB 0.590 38.948 38.487 -0.215 0.000 1.258 49 N HN 0.677 nan 8.380 nan 0.000 0.551 50 Q N -1.268 118.576 119.800 0.073 0.000 2.250 50 Q HA -0.250 4.090 4.340 -0.000 0.000 0.215 50 Q C 0.683 176.906 176.000 0.371 0.000 1.002 50 Q CA 2.003 57.907 55.803 0.169 0.000 0.910 50 Q CB -0.203 28.589 28.738 0.091 0.000 0.939 50 Q HN 0.627 nan 8.270 nan 0.000 0.416 51 F N -0.594 119.454 119.950 0.163 0.000 2.094 51 F HA -0.101 4.426 4.527 -0.000 0.000 0.291 51 F C 2.297 178.279 175.800 0.303 0.000 1.109 51 F CA 1.504 59.638 58.000 0.223 0.000 1.221 51 F CB -1.163 37.998 39.000 0.270 0.000 1.014 51 F HN 0.213 nan 8.300 nan 0.000 0.473 52 H N -0.162 119.119 119.070 0.352 0.000 2.319 52 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 52 H C 2.476 177.970 175.328 0.277 0.000 1.097 52 H CA 1.498 57.693 56.048 0.244 0.000 1.285 52 H CB -0.944 29.072 29.762 0.423 0.000 1.368 52 H HN 0.041 nan 8.280 nan 0.000 0.495 53 I N 0.864 121.769 120.570 0.557 0.000 2.145 53 I HA -0.303 3.867 4.170 -0.000 0.000 0.244 53 I C 2.329 178.716 176.117 0.449 0.000 1.075 53 I CA 1.411 63.051 61.300 0.566 0.000 1.332 53 I CB -0.538 37.687 38.000 0.376 0.000 1.033 53 I HN 0.266 nan 8.210 nan 0.000 0.410 54 R N 0.236 120.909 120.500 0.287 0.000 2.105 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 54 R C 2.249 178.594 176.300 0.075 0.000 1.135 54 R CA 1.046 57.250 56.100 0.173 0.000 0.967 54 R CB -0.553 29.809 30.300 0.102 0.000 0.861 54 R HN 0.485 nan 8.270 nan 0.000 0.442 55 R N -0.191 120.290 120.500 -0.032 0.000 2.097 55 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 55 R C 2.398 178.545 176.300 -0.256 0.000 1.135 55 R CA 2.040 58.001 56.100 -0.231 0.000 0.934 55 R CB -0.690 29.349 30.300 -0.435 0.000 0.846 55 R HN 0.188 nan 8.270 nan 0.000 0.431 56 F N 1.212 121.116 119.950 -0.076 0.000 2.091 56 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 56 F C 2.442 178.107 175.800 -0.225 0.000 1.103 56 F CA 1.390 59.258 58.000 -0.219 0.000 1.228 56 F CB -0.465 38.321 39.000 -0.356 0.000 0.984 56 F HN 0.114 nan 8.300 nan 0.000 0.477 57 E N 0.132 120.431 120.200 0.165 0.000 2.147 57 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 57 E C 2.221 178.859 176.600 0.063 0.000 1.005 57 E CA 1.139 57.654 56.400 0.191 0.000 0.810 57 E CB -0.352 29.506 29.700 0.264 0.000 0.736 57 E HN 0.429 nan 8.360 nan 0.000 0.460 58 A N 0.465 123.292 122.820 0.012 0.000 2.206 58 A HA -0.008 4.312 4.320 -0.000 0.000 0.211 58 A C 1.664 179.221 177.584 -0.045 0.000 1.158 58 A CA 0.353 52.378 52.037 -0.019 0.000 0.761 58 A CB -0.164 18.811 19.000 -0.042 0.000 0.801 58 A HN 0.130 nan 8.150 nan 0.000 0.473 59 L N -0.735 120.448 121.223 -0.067 0.000 2.645 59 L HA 0.127 4.467 4.340 -0.000 0.000 0.234 59 L C 1.452 178.278 176.870 -0.072 0.000 1.165 59 L CA -0.220 54.570 54.840 -0.083 0.000 0.944 59 L CB -0.103 41.891 42.059 -0.108 0.000 1.149 59 L HN 0.257 nan 8.230 nan 0.000 0.446 60 L N -0.761 120.438 121.223 -0.040 0.000 2.298 60 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 60 L C 2.407 179.269 176.870 -0.013 0.000 1.084 60 L CA 1.264 56.094 54.840 -0.018 0.000 0.816 60 L CB -0.195 41.880 42.059 0.026 0.000 0.967 60 L HN 0.217 nan 8.230 nan 0.000 0.460 61 Q N -1.127 118.665 119.800 -0.013 0.000 2.364 61 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 61 Q C 1.793 177.778 176.000 -0.024 0.000 0.977 61 Q CA 1.772 57.566 55.803 -0.015 0.000 0.885 61 Q CB 0.075 28.804 28.738 -0.016 0.000 0.941 61 Q HN 0.640 nan 8.270 nan 0.000 0.464 62 T N -5.406 109.127 114.554 -0.035 0.000 3.015 62 T HA 0.238 4.588 4.350 -0.000 0.000 0.250 62 T C 1.104 175.780 174.700 -0.040 0.000 1.057 62 T CA 0.458 62.533 62.100 -0.041 0.000 1.066 62 T CB 0.664 69.499 68.868 -0.055 0.000 0.959 62 T HN 0.290 nan 8.240 nan 0.000 0.488 63 G N 1.455 110.232 108.800 -0.039 0.000 2.248 63 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.252 63 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.252 63 G C -0.411 174.459 174.900 -0.050 0.000 1.085 63 G CA -0.179 44.899 45.100 -0.037 0.000 0.845 63 G HN 0.699 nan 8.290 nan 0.000 0.494 64 K N 0.342 120.701 120.400 -0.068 0.000 2.376 64 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 64 K C 0.523 177.058 176.600 -0.109 0.000 0.939 64 K CA -0.512 55.726 56.287 -0.082 0.000 0.809 64 K CB 1.771 34.219 32.500 -0.087 0.000 1.121 64 K HN 0.218 nan 8.250 nan 0.000 0.425 65 S N 4.524 120.164 115.700 -0.099 0.000 2.752 65 S HA 0.014 4.484 4.470 -0.000 0.000 0.329 65 S C -1.304 173.181 174.600 -0.192 0.000 1.204 65 S CA -1.030 57.095 58.200 -0.124 0.000 1.252 65 S CB 0.197 63.346 63.200 -0.085 0.000 1.053 65 S HN 0.406 nan 8.310 nan 0.000 0.533 66 P HA 0.005 nan 4.420 nan 0.000 0.237 66 P C 1.335 178.347 177.300 -0.481 0.000 1.178 66 P CA 0.533 63.339 63.100 -0.490 0.000 0.766 66 P CB -0.103 31.016 31.700 -0.968 0.000 0.876 67 T N -0.048 114.311 114.554 -0.325 0.000 2.652 67 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 67 T C 1.986 176.637 174.700 -0.083 0.000 1.039 67 T CA 2.191 64.205 62.100 -0.143 0.000 1.153 67 T CB -0.657 68.173 68.868 -0.063 0.000 0.863 67 T HN 0.189 nan 8.240 nan 0.000 0.428 68 S N 1.033 116.695 115.700 -0.063 0.000 2.343 68 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 68 S C 2.060 176.690 174.600 0.051 0.000 1.033 68 S CA 1.153 59.357 58.200 0.006 0.000 1.014 68 S CB -0.463 62.728 63.200 -0.016 0.000 0.915 68 S HN 0.399 nan 8.310 nan 0.000 0.435 69 E N 0.942 121.140 120.200 -0.002 0.000 2.331 69 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 69 E C 1.719 178.438 176.600 0.198 0.000 1.008 69 E CA 0.444 56.884 56.400 0.067 0.000 0.843 69 E CB -0.214 29.509 29.700 0.038 0.000 0.761 69 E HN 0.509 nan 8.360 nan 0.000 0.507 70 L N -1.142 120.099 121.223 0.030 0.000 2.221 70 L HA 0.102 4.442 4.340 -0.000 0.000 0.202 70 L C 1.956 178.920 176.870 0.157 0.000 1.074 70 L CA 0.330 55.110 54.840 -0.101 0.000 0.795 70 L CB -0.023 41.728 42.059 -0.514 0.000 0.960 70 L HN 0.148 nan 8.230 nan 0.000 0.458 71 L N -0.626 120.691 121.223 0.157 0.000 1.976 71 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 71 L C 2.431 179.464 176.870 0.272 0.000 1.071 71 L CA 2.068 57.053 54.840 0.241 0.000 0.746 71 L CB -0.533 41.622 42.059 0.160 0.000 0.890 71 L HN 0.326 nan 8.230 nan 0.000 0.432 72 F N 0.828 120.840 119.950 0.103 0.000 2.063 72 F HA -0.373 4.154 4.527 -0.000 0.000 0.298 72 F C 2.482 178.361 175.800 0.131 0.000 1.109 72 F CA 2.258 60.310 58.000 0.085 0.000 1.212 72 F CB -0.440 38.593 39.000 0.057 0.000 0.973 72 F HN 0.256 nan 8.300 nan 0.000 0.480 73 D N -0.762 119.958 120.400 0.532 0.000 2.182 73 D HA -0.297 4.343 4.640 -0.000 0.000 0.201 73 D C 1.654 178.203 176.300 0.416 0.000 0.986 73 D CA 1.490 55.776 54.000 0.476 0.000 0.847 73 D CB -0.585 40.534 40.800 0.533 0.000 0.942 73 D HN 0.547 nan 8.370 nan 0.000 0.467 74 W N 1.104 122.541 121.300 0.229 0.000 3.353 74 W HA 0.381 5.041 4.660 -0.000 0.000 0.304 74 W C 1.737 178.294 176.519 0.064 0.000 1.273 74 W CA 0.364 57.830 57.345 0.202 0.000 1.773 74 W CB -0.173 29.449 29.460 0.269 0.000 1.095 74 W HN -0.074 nan 8.180 nan 0.000 0.676 75 G N -0.385 108.365 108.800 -0.084 0.000 2.464 75 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 75 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 75 G C 1.360 176.077 174.900 -0.304 0.000 1.138 75 G CA 1.234 46.164 45.100 -0.283 0.000 0.793 75 G HN 0.279 nan 8.290 nan 0.000 0.539 76 T N -0.123 114.290 114.554 -0.235 0.000 3.584 76 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 76 T C 0.879 175.503 174.700 -0.126 0.000 1.103 76 T CA 1.149 63.143 62.100 -0.177 0.000 0.977 76 T CB -0.633 68.186 68.868 -0.082 0.000 1.044 76 T HN 0.131 nan 8.240 nan 0.000 0.589 77 T N -0.800 113.641 114.554 -0.190 0.000 3.714 77 T HA 0.289 4.639 4.350 -0.000 0.000 0.309 77 T C 0.618 175.203 174.700 -0.192 0.000 0.958 77 T CA -0.553 61.456 62.100 -0.152 0.000 1.010 77 T CB -0.067 68.743 68.868 -0.096 0.000 1.202 77 T HN 0.290 nan 8.240 nan 0.000 0.476 78 N N 0.614 119.191 118.700 -0.206 0.000 2.282 78 N HA -0.264 4.476 4.740 -0.000 0.000 0.222 78 N C 0.941 176.464 175.510 0.021 0.000 0.937 78 N CA 1.733 54.753 53.050 -0.049 0.000 2.775 78 N CB -2.096 36.450 38.487 0.098 0.000 0.817 78 N HN 1.157 nan 8.380 nan 0.000 0.463 79 C N 1.705 120.872 119.300 -0.222 0.000 0.644 79 C HA 0.030 4.490 4.460 -0.000 0.000 0.543 79 C C 1.338 176.184 174.990 -0.240 0.000 1.201 79 C CA 0.008 58.807 59.018 -0.365 0.000 2.021 79 C CB -2.182 24.922 27.740 -1.059 0.000 3.550 79 C HN 0.683 nan 8.230 nan 0.000 0.552 80 T N 0.960 115.416 114.554 -0.163 0.000 2.918 80 T HA 0.361 4.711 4.350 -0.000 0.000 0.302 80 T C 1.130 175.775 174.700 -0.091 0.000 1.045 80 T CA -0.093 61.911 62.100 -0.161 0.000 1.114 80 T CB 1.319 70.098 68.868 -0.148 0.000 0.965 80 T HN 1.212 nan 8.240 nan 0.000 0.540 81 V N 3.367 123.238 119.914 -0.071 0.000 2.636 81 V HA -0.154 3.966 4.120 -0.000 0.000 0.258 81 V C 2.705 178.814 176.094 0.026 0.000 1.092 81 V CA 2.325 64.620 62.300 -0.007 0.000 1.110 81 V CB -1.694 30.124 31.823 -0.007 0.000 0.685 81 V HN 1.133 nan 8.190 nan 0.000 0.481 82 G N -0.474 108.328 108.800 0.002 0.000 2.524 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 82 G C 1.275 176.221 174.900 0.076 0.000 1.239 82 G CA 0.907 46.024 45.100 0.029 0.000 0.798 82 G HN 0.444 nan 8.290 nan 0.000 0.557 83 D N -0.153 120.297 120.400 0.082 0.000 2.286 83 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 83 D C 2.333 178.816 176.300 0.304 0.000 1.012 83 D CA 1.066 55.178 54.000 0.186 0.000 0.901 83 D CB -0.081 40.823 40.800 0.172 0.000 0.903 83 D HN 0.215 nan 8.370 nan 0.000 0.451 84 L N 0.193 121.568 121.223 0.253 0.000 2.034 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.203 84 L C 2.611 179.596 176.870 0.190 0.000 1.074 84 L CA 1.232 56.248 54.840 0.294 0.000 0.748 84 L CB -0.675 41.527 42.059 0.239 0.000 0.905 84 L HN 0.004 nan 8.230 nan 0.000 0.439 85 V N -2.883 117.114 119.914 0.138 0.000 2.295 85 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 85 V C 2.139 178.289 176.094 0.094 0.000 1.049 85 V CA 1.937 64.305 62.300 0.113 0.000 1.024 85 V CB -1.355 30.527 31.823 0.098 0.000 0.648 85 V HN 0.345 nan 8.190 nan 0.000 0.447 86 D N 0.016 120.471 120.400 0.092 0.000 2.271 86 D HA -0.125 4.515 4.640 -0.000 0.000 0.207 86 D C 1.808 178.146 176.300 0.062 0.000 0.983 86 D CA 1.431 55.474 54.000 0.073 0.000 0.878 86 D CB -0.077 40.767 40.800 0.073 0.000 0.920 86 D HN 0.527 nan 8.370 nan 0.000 0.479 87 L N -0.564 120.711 121.223 0.087 0.000 2.556 87 L HA 0.130 4.470 4.340 -0.000 0.000 0.226 87 L C 1.917 178.825 176.870 0.064 0.000 1.089 87 L CA 0.033 54.909 54.840 0.061 0.000 0.864 87 L CB 0.381 42.482 42.059 0.071 0.000 1.067 87 L HN -0.018 nan 8.230 nan 0.000 0.477 88 L N -0.002 121.279 121.223 0.096 0.000 2.049 88 L HA -0.165 4.175 4.340 -0.000 0.000 0.203 88 L C 2.522 179.352 176.870 -0.067 0.000 1.074 88 L CA 1.696 56.615 54.840 0.132 0.000 0.749 88 L CB -0.571 41.580 42.059 0.153 0.000 0.907 88 L HN 0.303 nan 8.230 nan 0.000 0.439 89 I N -1.617 118.895 120.570 -0.096 0.000 2.069 89 I HA -0.336 3.834 4.170 -0.000 0.000 0.237 89 I C 2.592 178.528 176.117 -0.303 0.000 1.053 89 I CA 1.670 62.817 61.300 -0.256 0.000 1.311 89 I CB -1.065 36.948 38.000 0.021 0.000 1.030 89 I HN 0.347 nan 8.210 nan 0.000 0.398 90 Q N 1.595 121.321 119.800 -0.123 0.000 2.376 90 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 90 Q C 1.198 177.092 176.000 -0.176 0.000 0.986 90 Q CA 1.865 57.607 55.803 -0.102 0.000 0.886 90 Q CB -0.664 28.049 28.738 -0.041 0.000 0.927 90 Q HN 0.710 nan 8.270 nan 0.000 0.457 91 N N 0.073 118.614 118.700 -0.265 0.000 2.204 91 N HA 0.008 4.748 4.740 -0.000 0.000 0.219 91 N C -0.696 174.379 175.510 -0.724 0.000 1.151 91 N CA 0.188 53.004 53.050 -0.389 0.000 0.867 91 N CB 0.552 38.874 38.487 -0.276 0.000 1.043 91 N HN 0.214 nan 8.380 nan 0.000 0.516 92 E N -0.533 119.215 120.200 -0.753 0.000 3.303 92 E HA -0.205 4.145 4.350 -0.000 0.000 0.302 92 E C -0.895 175.136 176.600 -0.949 0.000 0.902 92 E CA 0.465 56.283 56.400 -0.969 0.000 1.042 92 E CB -1.975 27.423 29.700 -0.503 0.000 1.528 92 E HN 0.348 nan 8.360 nan 0.000 0.424 93 F N 0.371 120.007 119.950 -0.522 0.000 2.509 93 F HA 0.255 4.782 4.527 -0.000 0.000 0.344 93 F C 1.327 176.985 175.800 -0.236 0.000 1.197 93 F CA -0.726 57.114 58.000 -0.267 0.000 1.294 93 F CB -0.071 38.859 39.000 -0.116 0.000 1.643 93 F HN -0.082 nan 8.300 nan 0.000 0.596 94 F N 0.504 120.525 119.950 0.117 0.000 2.206 94 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 94 F C 2.388 178.228 175.800 0.066 0.000 1.090 94 F CA 0.973 59.015 58.000 0.071 0.000 1.323 94 F CB -0.729 38.282 39.000 0.019 0.000 1.028 94 F HN 0.364 nan 8.300 nan 0.000 0.492 95 A N 0.469 123.396 122.820 0.179 0.000 1.902 95 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 95 A C -0.202 177.484 177.584 0.171 0.000 1.181 95 A CA 1.516 53.557 52.037 0.007 0.000 0.623 95 A CB -1.924 16.871 19.000 -0.342 0.000 0.818 95 A HN 0.217 nan 8.150 nan 0.000 0.443 96 P HA -0.040 nan 4.420 nan 0.000 0.215 96 P C 1.710 179.183 177.300 0.289 0.000 1.157 96 P CA 1.858 65.280 63.100 0.537 0.000 0.859 96 P CB -0.180 31.753 31.700 0.388 0.000 0.786 97 A N 0.270 123.225 122.820 0.224 0.000 2.076 97 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 97 A C 2.339 180.023 177.584 0.168 0.000 1.160 97 A CA 2.166 54.308 52.037 0.175 0.000 0.653 97 A CB -1.616 17.476 19.000 0.154 0.000 0.801 97 A HN 0.351 nan 8.150 nan 0.000 0.455 98 S N -0.698 115.116 115.700 0.190 0.000 2.387 98 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 98 S C 1.814 176.501 174.600 0.144 0.000 1.026 98 S CA 1.266 59.561 58.200 0.158 0.000 0.972 98 S CB -0.454 62.839 63.200 0.154 0.000 0.814 98 S HN 0.316 nan 8.310 nan 0.000 0.477 99 L N 1.462 122.794 121.223 0.182 0.000 2.056 99 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 99 L C 2.243 179.169 176.870 0.092 0.000 1.078 99 L CA 1.270 56.195 54.840 0.141 0.000 0.749 99 L CB -1.140 41.009 42.059 0.150 0.000 0.901 99 L HN 0.376 nan 8.230 nan 0.000 0.433 100 L N -0.936 120.345 121.223 0.097 0.000 1.921 100 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 100 L C 0.479 177.387 176.870 0.063 0.000 1.081 100 L CA 1.430 56.313 54.840 0.073 0.000 0.771 100 L CB -0.323 41.784 42.059 0.081 0.000 0.888 100 L HN 0.221 nan 8.230 nan 0.000 0.433 101 L N -3.731 117.535 121.223 0.071 0.000 2.457 101 L HA 0.389 4.729 4.340 -0.000 0.000 0.266 101 L C -2.358 174.553 176.870 0.068 0.000 0.979 101 L CA -1.618 53.258 54.840 0.059 0.000 0.857 101 L CB 1.175 43.262 42.059 0.047 0.000 1.213 101 L HN -0.169 nan 8.230 nan 0.000 0.418 102 P HA -0.031 nan 4.420 nan 0.000 0.296 102 P C -0.256 177.075 177.300 0.052 0.000 1.447 102 P CA 0.471 63.608 63.100 0.062 0.000 0.750 102 P CB 0.238 31.969 31.700 0.052 0.000 1.451 103 D N 1.306 121.738 120.400 0.053 0.000 2.162 103 D HA 0.006 4.646 4.640 -0.000 0.000 0.252 103 D C 1.126 177.458 176.300 0.053 0.000 1.095 103 D CA 0.494 54.521 54.000 0.045 0.000 0.928 103 D CB -0.718 40.106 40.800 0.040 0.000 0.989 103 D HN 0.012 nan 8.370 nan 0.000 0.401 104 A N 1.176 124.035 122.820 0.065 0.000 3.052 104 A HA 0.309 4.629 4.320 -0.000 0.000 0.266 104 A C 0.214 177.870 177.584 0.120 0.000 1.855 104 A CA -0.118 51.966 52.037 0.078 0.000 1.473 104 A CB -1.051 17.996 19.000 0.078 0.000 1.038 104 A HN 0.178 nan 8.150 nan 0.000 0.619 105 V N -0.026 119.948 119.914 0.100 0.000 2.313 105 V HA 0.380 4.500 4.120 -0.000 0.000 0.262 105 V C -1.886 174.205 176.094 -0.005 0.000 1.011 105 V CA -1.688 60.688 62.300 0.126 0.000 0.858 105 V CB -0.098 31.801 31.823 0.127 0.000 1.104 105 V HN 0.554 nan 8.190 nan 0.000 0.456 106 P HA 0.290 nan 4.420 nan 0.000 0.281 106 P C -0.680 176.459 177.300 -0.269 0.000 1.274 106 P CA -0.081 62.928 63.100 -0.152 0.000 0.794 106 P CB 0.649 32.262 31.700 -0.145 0.000 1.201 107 L N -2.761 118.329 121.223 -0.222 0.000 2.529 107 L HA 0.442 4.782 4.340 -0.000 0.000 0.246 107 L C 0.311 177.069 176.870 -0.188 0.000 1.394 107 L CA -0.874 53.849 54.840 -0.196 0.000 0.906 107 L CB -0.583 41.409 42.059 -0.111 0.000 1.170 107 L HN 0.372 nan 8.230 nan 0.000 0.501 108 E N 0.000 120.043 120.200 -0.262 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.290 56.400 -0.184 0.000 0.976 108 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440