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 3f14_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXETTHYSIA QHFSSGDFPA VYACFNDIIE WNIIGNQVVK GKADVIDFCN DATA SEQUENCE KXLPEXKGAV LTNDNVIQNE NQIVIEGKCR YFDAEGKEAF VSYCDIYRFE DATA SEQUENCE NDTIKTITSY CI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.809 174.900 -0.151 0.000 0.946 0 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 3 T N -0.459 114.032 114.554 -0.104 0.000 2.904 3 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 3 T C 2.369 177.088 174.700 0.032 0.000 1.059 3 T CA 2.932 65.015 62.100 -0.027 0.000 1.137 3 T CB -0.696 68.144 68.868 -0.047 0.000 0.879 3 T HN 0.822 nan 8.240 nan 0.000 0.467 4 T N 0.130 114.645 114.554 -0.064 0.000 2.701 4 T HA -0.130 4.219 4.350 -0.001 0.000 0.263 4 T C 1.783 176.483 174.700 -0.000 0.000 1.040 4 T CA 1.368 63.446 62.100 -0.037 0.000 1.147 4 T CB -1.126 67.686 68.868 -0.093 0.000 0.865 4 T HN 0.660 nan 8.240 nan 0.000 0.426 5 H N -0.488 118.435 119.070 -0.246 0.000 2.319 5 H HA -0.120 4.436 4.556 -0.001 0.000 0.297 5 H C 2.197 177.453 175.328 -0.120 0.000 1.097 5 H CA 1.741 57.494 56.048 -0.492 0.000 1.285 5 H CB -0.345 28.926 29.762 -0.818 0.000 1.368 5 H HN 0.455 nan 8.280 nan 0.000 0.495 6 Y N 1.107 121.413 120.300 0.009 0.000 2.128 6 Y HA -0.310 4.240 4.550 -0.001 0.000 0.284 6 Y C 2.939 178.860 175.900 0.034 0.000 1.154 6 Y CA 1.661 59.776 58.100 0.025 0.000 1.149 6 Y CB -0.392 38.075 38.460 0.013 0.000 0.976 6 Y HN 0.070 nan 8.280 nan 0.000 0.505 7 S N 0.002 115.798 115.700 0.159 0.000 2.368 7 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 7 S C 1.997 176.699 174.600 0.170 0.000 1.030 7 S CA 1.726 60.003 58.200 0.129 0.000 0.999 7 S CB -0.657 62.667 63.200 0.208 0.000 0.844 7 S HN 0.532 nan 8.310 nan 0.000 0.459 8 I N 1.513 122.164 120.570 0.136 0.000 2.127 8 I HA -0.206 3.963 4.170 -0.001 0.000 0.241 8 I C 2.789 178.932 176.117 0.042 0.000 1.075 8 I CA 1.298 62.688 61.300 0.149 0.000 1.334 8 I CB -0.536 37.587 38.000 0.204 0.000 1.040 8 I HN 0.379 nan 8.210 nan 0.000 0.405 9 A N -0.070 122.646 122.820 -0.173 0.000 1.902 9 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 9 A C 2.282 179.742 177.584 -0.208 0.000 1.181 9 A CA 1.312 53.002 52.037 -0.578 0.000 0.623 9 A CB -0.521 18.088 19.000 -0.652 0.000 0.818 9 A HN 0.403 nan 8.150 nan 0.000 0.443 10 Q N -0.534 119.125 119.800 -0.235 0.000 2.061 10 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 10 Q C 1.915 177.844 176.000 -0.120 0.000 0.984 10 Q CA 2.254 57.917 55.803 -0.234 0.000 0.846 10 Q CB -0.553 27.922 28.738 -0.438 0.000 0.902 10 Q HN 0.900 nan 8.270 nan 0.000 0.421 11 H N -0.822 118.224 119.070 -0.041 0.000 2.321 11 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 11 H C 1.657 176.999 175.328 0.024 0.000 1.087 11 H CA 1.610 57.647 56.048 -0.018 0.000 1.319 11 H CB -0.255 29.502 29.762 -0.009 0.000 1.379 11 H HN 0.179 nan 8.280 nan 0.000 0.501 12 F N 0.744 120.785 119.950 0.152 0.000 2.102 12 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 12 F C 2.449 178.354 175.800 0.176 0.000 1.105 12 F CA 1.299 59.441 58.000 0.236 0.000 1.239 12 F CB -0.262 38.927 39.000 0.314 0.000 0.991 12 F HN -0.035 nan 8.300 nan 0.000 0.474 13 S N -0.559 115.360 115.700 0.365 0.000 2.399 13 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 13 S C 1.968 176.545 174.600 -0.038 0.000 1.022 13 S CA 1.277 59.603 58.200 0.210 0.000 0.983 13 S CB -0.579 62.825 63.200 0.340 0.000 0.803 13 S HN 0.551 nan 8.310 nan 0.000 0.480 14 S N 0.139 115.823 115.700 -0.028 0.000 2.603 14 S HA 0.368 4.837 4.470 -0.001 0.000 0.220 14 S C 1.392 175.859 174.600 -0.222 0.000 0.967 14 S CA 0.594 58.755 58.200 -0.065 0.000 0.920 14 S CB 0.015 63.183 63.200 -0.053 0.000 0.773 14 S HN 0.698 nan 8.310 nan 0.000 0.529 15 G N 1.324 109.860 108.800 -0.440 0.000 2.176 15 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 15 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 15 G C -0.029 174.254 174.900 -1.029 0.000 0.979 15 G CA 0.099 44.652 45.100 -0.912 0.000 0.641 15 G HN 0.581 nan 8.290 nan 0.000 0.530 16 D N 0.487 120.559 120.400 -0.548 0.000 2.845 16 D HA 0.448 5.087 4.640 -0.001 0.000 0.235 16 D C 1.562 177.696 176.300 -0.276 0.000 1.158 16 D CA -0.888 52.917 54.000 -0.326 0.000 0.990 16 D CB -0.663 40.103 40.800 -0.056 0.000 1.094 16 D HN 0.171 nan 8.370 nan 0.000 0.486 17 F N 0.710 120.497 119.950 -0.272 0.000 2.126 17 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 17 F C -0.445 174.868 175.800 -0.811 0.000 1.096 17 F CA 0.344 58.137 58.000 -0.346 0.000 1.255 17 F CB -1.947 36.972 39.000 -0.135 0.000 0.997 17 F HN 0.299 nan 8.300 nan 0.000 0.479 18 P HA -0.146 nan 4.420 nan 0.000 0.219 18 P C 1.472 178.394 177.300 -0.629 0.000 1.146 18 P CA 1.991 64.463 63.100 -1.046 0.000 0.808 18 P CB -0.239 31.223 31.700 -0.397 0.000 0.779 19 A N -0.556 122.024 122.820 -0.402 0.000 2.125 19 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 19 A C 1.789 179.191 177.584 -0.304 0.000 1.156 19 A CA 1.895 53.724 52.037 -0.347 0.000 0.671 19 A CB -1.126 17.593 19.000 -0.468 0.000 0.794 19 A HN 0.257 nan 8.150 nan 0.000 0.459 20 V N -6.149 113.607 119.914 -0.263 0.000 3.330 20 V HA 0.236 4.355 4.120 -0.001 0.000 0.309 20 V C 1.479 177.446 176.094 -0.211 0.000 1.481 20 V CA -0.266 61.980 62.300 -0.091 0.000 1.068 20 V CB -1.320 30.601 31.823 0.163 0.000 0.935 20 V HN 0.303 nan 8.190 nan 0.000 0.453 21 Y N 2.425 122.434 120.300 -0.485 0.000 2.193 21 Y HA -0.058 4.492 4.550 -0.001 0.000 0.285 21 Y C 2.738 178.326 175.900 -0.521 0.000 1.166 21 Y CA 1.409 58.943 58.100 -0.944 0.000 1.181 21 Y CB -1.276 36.863 38.460 -0.535 0.000 0.976 21 Y HN 0.415 nan 8.280 nan 0.000 0.520 22 A N -1.473 121.298 122.820 -0.080 0.000 2.125 22 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 22 A C 2.014 179.627 177.584 0.048 0.000 1.156 22 A CA 1.458 53.490 52.037 -0.009 0.000 0.671 22 A CB -1.148 17.848 19.000 -0.007 0.000 0.794 22 A HN 0.549 nan 8.150 nan 0.000 0.459 23 C N -0.760 118.592 119.300 0.087 0.000 2.697 23 C HA 0.343 4.802 4.460 -0.001 0.000 0.267 23 C C 0.255 175.450 174.990 0.341 0.000 1.278 23 C CA -1.152 57.985 59.018 0.198 0.000 1.708 23 C CB -1.691 26.183 27.740 0.223 0.000 1.860 23 C HN 0.443 nan 8.230 nan 0.000 0.589 24 F N 2.899 122.904 119.950 0.093 0.000 2.495 24 F HA 0.179 4.705 4.527 -0.001 0.000 0.365 24 F C 0.899 176.719 175.800 0.033 0.000 1.090 24 F CA -0.805 57.225 58.000 0.050 0.000 1.235 24 F CB -0.261 38.771 39.000 0.053 0.000 1.119 24 F HN 0.227 nan 8.300 nan 0.000 0.562 25 N N 2.649 121.443 118.700 0.156 0.000 2.416 25 N HA -0.090 4.649 4.740 -0.001 0.000 0.246 25 N C 0.837 176.395 175.510 0.079 0.000 1.260 25 N CA -0.167 52.934 53.050 0.085 0.000 0.897 25 N CB 0.687 39.186 38.487 0.020 0.000 1.110 25 N HN 0.508 nan 8.380 nan 0.000 0.439 26 D N 1.745 122.182 120.400 0.062 0.000 2.158 26 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 26 D C 1.265 177.578 176.300 0.022 0.000 0.995 26 D CA 1.368 55.397 54.000 0.048 0.000 0.846 26 D CB 0.128 40.949 40.800 0.035 0.000 0.941 26 D HN 0.698 nan 8.370 nan 0.000 0.456 27 I N -1.298 119.272 120.570 -0.001 0.000 3.736 27 I HA 0.292 4.462 4.170 -0.001 0.000 0.338 27 I C 0.511 176.590 176.117 -0.064 0.000 1.558 27 I CA -0.691 60.593 61.300 -0.027 0.000 1.147 27 I CB 0.128 38.114 38.000 -0.024 0.000 1.275 27 I HN -0.230 nan 8.210 nan 0.000 0.454 28 I N 2.413 122.931 120.570 -0.087 0.000 2.948 28 I HA -0.063 4.106 4.170 -0.001 0.000 0.303 28 I C -0.087 175.920 176.117 -0.182 0.000 1.224 28 I CA 1.086 62.275 61.300 -0.185 0.000 1.442 28 I CB 0.510 38.314 38.000 -0.327 0.000 1.328 28 I HN 0.453 nan 8.210 nan 0.000 0.578 29 E N 6.610 126.691 120.200 -0.198 0.000 2.222 29 E HA 0.218 4.568 4.350 -0.001 0.000 0.267 29 E C -1.718 174.795 176.600 -0.144 0.000 0.884 29 E CA -0.679 55.628 56.400 -0.155 0.000 0.764 29 E CB 1.811 31.435 29.700 -0.126 0.000 1.169 29 E HN 0.532 nan 8.360 nan 0.000 0.413 30 W N 4.105 125.200 121.300 -0.342 0.000 2.296 30 W HA 0.302 4.961 4.660 -0.002 0.000 0.316 30 W C -0.848 175.484 176.519 -0.312 0.000 1.022 30 W CA -1.279 55.855 57.345 -0.353 0.000 1.324 30 W CB 0.589 29.842 29.460 -0.346 0.000 1.227 30 W HN 0.343 nan 8.180 nan 0.000 0.409 31 N N 6.194 124.872 118.700 -0.037 0.000 2.500 31 N HA 0.220 4.959 4.740 -0.001 0.000 0.236 31 N C -0.821 174.503 175.510 -0.309 0.000 1.022 31 N CA -0.132 52.794 53.050 -0.206 0.000 0.935 31 N CB 0.170 38.561 38.487 -0.160 0.000 1.147 31 N HN 0.407 nan 8.380 nan 0.000 0.512 32 I N 4.928 125.199 120.570 -0.499 0.000 2.269 32 I HA 0.173 4.342 4.170 -0.001 0.000 0.293 32 I C 0.563 176.475 176.117 -0.341 0.000 1.106 32 I CA -0.686 60.324 61.300 -0.484 0.000 1.248 32 I CB 0.412 38.028 38.000 -0.639 0.000 1.444 32 I HN 0.262 nan 8.210 nan 0.000 0.497 33 I N 5.814 126.170 120.570 -0.357 0.000 2.821 33 I HA -0.055 4.114 4.170 -0.001 0.000 0.294 33 I C 1.536 177.524 176.117 -0.216 0.000 1.210 33 I CA 1.050 62.137 61.300 -0.355 0.000 1.430 33 I CB -0.241 37.370 38.000 -0.648 0.000 1.356 33 I HN 0.965 nan 8.210 nan 0.000 0.563 34 G N 4.891 113.594 108.800 -0.162 0.000 2.184 34 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.264 34 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.264 34 G C 0.808 175.646 174.900 -0.104 0.000 0.975 34 G CA 0.670 45.708 45.100 -0.103 0.000 0.642 34 G HN 0.708 nan 8.290 nan 0.000 0.536 35 N N -0.370 118.244 118.700 -0.143 0.000 3.261 35 N HA 0.169 4.908 4.740 -0.001 0.000 0.217 35 N C 0.532 175.946 175.510 -0.159 0.000 1.152 35 N CA 1.030 53.997 53.050 -0.138 0.000 1.153 35 N CB 0.588 38.980 38.487 -0.160 0.000 1.474 35 N HN 0.711 nan 8.380 nan 0.000 0.577 36 Q N 0.169 119.831 119.800 -0.230 0.000 2.687 36 Q HA 0.386 4.726 4.340 -0.001 0.000 0.295 36 Q C -1.904 173.907 176.000 -0.315 0.000 0.920 36 Q CA -0.839 54.820 55.803 -0.241 0.000 0.766 36 Q CB 1.902 30.498 28.738 -0.236 0.000 1.467 36 Q HN -0.040 nan 8.270 nan 0.000 0.415 37 V N 1.390 121.145 119.914 -0.266 0.000 2.370 37 V HA 0.456 4.575 4.120 -0.001 0.000 0.283 37 V C -0.363 175.564 176.094 -0.279 0.000 1.023 37 V CA -0.661 61.482 62.300 -0.261 0.000 0.857 37 V CB 1.402 33.118 31.823 -0.178 0.000 0.985 37 V HN 0.578 nan 8.190 nan 0.000 0.443 38 V N 5.527 125.240 119.914 -0.334 0.000 2.427 38 V HA 0.516 4.635 4.120 -0.001 0.000 0.286 38 V C -0.015 175.978 176.094 -0.169 0.000 1.034 38 V CA -0.768 61.349 62.300 -0.305 0.000 0.893 38 V CB 1.433 32.962 31.823 -0.490 0.000 0.982 38 V HN 0.849 nan 8.190 nan 0.000 0.452 39 K N 2.970 123.298 120.400 -0.121 0.000 2.378 39 K HA 0.758 5.078 4.320 -0.001 0.000 0.252 39 K C 0.051 176.616 176.600 -0.059 0.000 0.931 39 K CA -0.392 55.840 56.287 -0.090 0.000 0.794 39 K CB 2.215 34.667 32.500 -0.080 0.000 1.181 39 K HN 1.140 nan 8.250 nan 0.000 0.425 40 G N 1.794 110.562 108.800 -0.053 0.000 2.719 40 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 40 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 40 G C 0.251 175.155 174.900 0.007 0.000 1.201 40 G CA -0.199 44.888 45.100 -0.022 0.000 0.768 40 G HN 0.710 nan 8.290 nan 0.000 0.629 41 K N 0.814 121.240 120.400 0.043 0.000 2.057 41 K HA 0.053 4.373 4.320 -0.001 0.000 0.207 41 K C 2.875 179.535 176.600 0.100 0.000 1.049 41 K CA 2.356 58.718 56.287 0.125 0.000 0.931 41 K CB -0.283 32.299 32.500 0.137 0.000 0.714 41 K HN 1.063 nan 8.250 nan 0.000 0.440 42 A N 1.344 124.191 122.820 0.045 0.000 1.898 42 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 42 A C 1.664 179.265 177.584 0.028 0.000 1.181 42 A CA 1.954 54.002 52.037 0.019 0.000 0.620 42 A CB -0.541 18.465 19.000 0.010 0.000 0.819 42 A HN 0.372 nan 8.150 nan 0.000 0.442 43 D N -0.400 120.020 120.400 0.033 0.000 2.144 43 D HA -0.073 4.566 4.640 -0.001 0.000 0.200 43 D C 2.042 178.395 176.300 0.089 0.000 0.978 43 D CA 1.286 55.313 54.000 0.046 0.000 0.833 43 D CB -0.288 40.518 40.800 0.010 0.000 0.961 43 D HN 0.217 nan 8.370 nan 0.000 0.470 44 V N 0.948 120.914 119.914 0.087 0.000 2.358 44 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 44 V C 2.470 178.717 176.094 0.256 0.000 1.047 44 V CA 0.940 63.338 62.300 0.162 0.000 1.035 44 V CB -0.283 31.556 31.823 0.026 0.000 0.658 44 V HN 0.184 nan 8.190 nan 0.000 0.452 45 I N 0.208 120.862 120.570 0.139 0.000 2.226 45 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 45 I C 2.280 178.337 176.117 -0.100 0.000 1.100 45 I CA 1.559 62.734 61.300 -0.209 0.000 1.374 45 I CB -0.446 37.260 38.000 -0.490 0.000 1.057 45 I HN 0.315 nan 8.210 nan 0.000 0.413 46 D N 0.451 120.858 120.400 0.012 0.000 2.144 46 D HA -0.198 4.441 4.640 -0.001 0.000 0.200 46 D C 1.933 178.305 176.300 0.120 0.000 0.978 46 D CA 1.265 55.294 54.000 0.048 0.000 0.833 46 D CB -0.292 40.541 40.800 0.054 0.000 0.961 46 D HN 0.252 nan 8.370 nan 0.000 0.470 47 F N 1.058 121.028 119.950 0.034 0.000 2.113 47 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 47 F C 2.348 178.203 175.800 0.092 0.000 1.103 47 F CA 1.087 59.119 58.000 0.054 0.000 1.248 47 F CB -0.189 38.847 39.000 0.061 0.000 0.999 47 F HN -0.027 nan 8.300 nan 0.000 0.475 48 C N 0.764 120.246 119.300 0.304 0.000 2.413 48 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 48 C C 2.537 177.675 174.990 0.247 0.000 1.248 48 C CA 1.336 60.433 59.018 0.131 0.000 1.742 48 C CB -1.431 26.376 27.740 0.111 0.000 2.017 48 C HN 0.520 nan 8.230 nan 0.000 0.481 49 N N 0.957 119.782 118.700 0.208 0.000 2.289 49 N HA -0.038 4.701 4.740 -0.001 0.000 0.184 49 N C 0.864 176.430 175.510 0.093 0.000 1.016 49 N CA 0.918 54.080 53.050 0.186 0.000 0.872 49 N CB -0.191 38.370 38.487 0.123 0.000 0.973 49 N HN 0.651 nan 8.380 nan 0.000 0.433 53 P HA -0.104 nan 4.420 nan 0.000 0.216 53 P C 0.553 177.857 177.300 0.007 0.000 1.150 53 P CA 1.049 64.156 63.100 0.011 0.000 0.837 53 P CB 0.107 31.813 31.700 0.010 0.000 0.786 57 G N 1.206 110.014 108.800 0.013 0.000 2.880 57 G HA2 0.345 4.304 3.960 -0.001 0.000 0.209 57 G HA3 0.345 4.304 3.960 -0.001 0.000 0.209 57 G C 0.449 175.396 174.900 0.079 0.000 1.157 57 G CA 0.688 45.813 45.100 0.042 0.000 0.779 57 G HN 0.295 nan 8.290 nan 0.000 0.539 58 A N -0.604 122.254 122.820 0.064 0.000 2.263 58 A HA 0.775 5.095 4.320 -0.001 0.000 0.318 58 A C -1.021 176.599 177.584 0.059 0.000 1.111 58 A CA -0.468 51.620 52.037 0.084 0.000 0.901 58 A CB 1.652 20.698 19.000 0.077 0.000 1.280 58 A HN 0.318 nan 8.150 nan 0.000 0.503 59 V N 0.730 120.681 119.914 0.063 0.000 2.409 59 V HA 0.396 4.515 4.120 -0.001 0.000 0.290 59 V C -1.162 174.996 176.094 0.107 0.000 1.017 59 V CA -0.111 62.230 62.300 0.069 0.000 0.841 59 V CB 0.767 32.633 31.823 0.073 0.000 1.003 59 V HN 0.625 nan 8.190 nan 0.000 0.426 60 L N 4.134 125.421 121.223 0.106 0.000 2.317 60 L HA 0.765 5.104 4.340 -0.001 0.000 0.281 60 L C 0.291 177.260 176.870 0.165 0.000 1.024 60 L CA 0.142 55.089 54.840 0.179 0.000 0.810 60 L CB 2.150 44.296 42.059 0.145 0.000 1.240 60 L HN 0.590 nan 8.230 nan 0.000 0.427 61 T N 1.824 116.497 114.554 0.197 0.000 2.906 61 T HA 0.398 4.747 4.350 -0.001 0.000 0.302 61 T C -0.413 174.355 174.700 0.112 0.000 1.002 61 T CA -0.792 61.382 62.100 0.124 0.000 0.988 61 T CB 0.717 69.639 68.868 0.091 0.000 0.972 61 T HN 0.338 nan 8.240 nan 0.000 0.447 62 N N 2.514 121.285 118.700 0.120 0.000 2.530 62 N HA 0.386 5.126 4.740 -0.001 0.000 0.277 62 N C 0.327 175.867 175.510 0.050 0.000 1.168 62 N CA -0.278 52.837 53.050 0.109 0.000 0.979 62 N CB 1.886 40.442 38.487 0.115 0.000 1.141 62 N HN 0.716 nan 8.380 nan 0.000 0.459 63 D N -0.255 120.164 120.400 0.032 0.000 3.351 63 D HA 0.094 4.733 4.640 -0.001 0.000 0.189 63 D C -0.452 175.882 176.300 0.056 0.000 1.205 63 D CA -0.279 53.739 54.000 0.030 0.000 1.458 63 D CB 0.013 40.809 40.800 -0.006 0.000 1.026 63 D HN 0.415 nan 8.370 nan 0.000 0.166 64 N N 0.025 118.751 118.700 0.043 0.000 2.454 64 N HA 0.162 4.901 4.740 -0.001 0.000 0.260 64 N C -1.309 174.258 175.510 0.096 0.000 1.218 64 N CA 0.224 53.311 53.050 0.062 0.000 0.904 64 N CB 0.640 39.151 38.487 0.040 0.000 1.065 64 N HN 0.037 nan 8.380 nan 0.000 0.462 65 V N 4.652 124.639 119.914 0.122 0.000 2.448 65 V HA 0.460 4.579 4.120 -0.001 0.000 0.295 65 V C -0.067 176.110 176.094 0.138 0.000 1.025 65 V CA -0.774 61.621 62.300 0.159 0.000 0.859 65 V CB 1.200 33.169 31.823 0.243 0.000 0.988 65 V HN 0.490 nan 8.190 nan 0.000 0.431 66 I N 4.134 124.785 120.570 0.136 0.000 2.412 66 I HA 0.592 4.761 4.170 -0.001 0.000 0.296 66 I C -0.141 176.064 176.117 0.147 0.000 0.987 66 I CA -0.053 61.317 61.300 0.117 0.000 1.180 66 I CB 1.633 39.688 38.000 0.092 0.000 1.340 66 I HN 0.666 nan 8.210 nan 0.000 0.455 67 Q N 5.117 124.997 119.800 0.133 0.000 2.289 67 Q HA 0.508 4.848 4.340 -0.001 0.000 0.270 67 Q C -1.617 174.453 176.000 0.116 0.000 1.038 67 Q CA -0.800 55.093 55.803 0.150 0.000 0.812 67 Q CB 1.913 30.748 28.738 0.162 0.000 1.300 67 Q HN 0.783 nan 8.270 nan 0.000 0.427 68 N N 1.236 120.012 118.700 0.127 0.000 2.380 68 N HA 0.281 5.020 4.740 -0.001 0.000 0.290 68 N C 0.561 176.148 175.510 0.128 0.000 1.236 68 N CA 0.206 53.317 53.050 0.102 0.000 0.780 68 N CB 0.611 39.148 38.487 0.083 0.000 1.438 68 N HN 0.616 nan 8.380 nan 0.000 0.491 69 E N 0.021 120.282 120.200 0.102 0.000 2.301 69 E HA -0.311 4.039 4.350 -0.001 0.000 0.202 69 E C 1.080 177.795 176.600 0.191 0.000 1.017 69 E CA 2.219 58.684 56.400 0.109 0.000 0.831 69 E CB -0.789 28.953 29.700 0.069 0.000 0.742 69 E HN 0.746 nan 8.360 nan 0.000 0.491 70 N N -1.142 117.677 118.700 0.198 0.000 2.210 70 N HA 0.064 4.803 4.740 -0.001 0.000 0.203 70 N C 0.029 175.711 175.510 0.286 0.000 1.175 70 N CA 0.399 53.584 53.050 0.225 0.000 0.894 70 N CB 0.716 39.290 38.487 0.146 0.000 1.041 70 N HN 0.539 nan 8.380 nan 0.000 0.506 71 Q N -0.118 119.848 119.800 0.277 0.000 2.416 71 Q HA 0.504 4.843 4.340 -0.001 0.000 0.281 71 Q C -1.272 174.916 176.000 0.313 0.000 1.067 71 Q CA -0.632 55.337 55.803 0.277 0.000 0.809 71 Q CB 2.870 31.701 28.738 0.155 0.000 1.418 71 Q HN 0.037 nan 8.270 nan 0.000 0.411 72 I N 1.105 121.887 120.570 0.354 0.000 2.686 72 I HA 0.480 4.650 4.170 -0.001 0.000 0.295 72 I C -1.055 175.255 176.117 0.321 0.000 1.114 72 I CA -1.164 60.330 61.300 0.324 0.000 1.038 72 I CB 2.456 40.658 38.000 0.337 0.000 1.238 72 I HN 0.294 nan 8.210 nan 0.000 0.420 73 V N 6.607 126.669 119.914 0.246 0.000 2.448 73 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 73 V C -0.174 176.058 176.094 0.230 0.000 1.025 73 V CA -0.455 61.978 62.300 0.222 0.000 0.859 73 V CB 1.857 33.763 31.823 0.138 0.000 0.988 73 V HN 0.429 nan 8.190 nan 0.000 0.431 74 I N 4.045 124.786 120.570 0.284 0.000 2.406 74 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 74 I C -0.013 176.259 176.117 0.257 0.000 0.999 74 I CA -0.507 60.951 61.300 0.264 0.000 1.124 74 I CB 2.031 40.224 38.000 0.321 0.000 1.289 74 I HN 0.618 nan 8.210 nan 0.000 0.441 75 E N 4.023 124.311 120.200 0.147 0.000 2.242 75 E HA 0.726 5.076 4.350 -0.001 0.000 0.275 75 E C -0.034 176.505 176.600 -0.103 0.000 1.002 75 E CA -0.540 55.883 56.400 0.038 0.000 0.841 75 E CB 2.443 32.141 29.700 -0.003 0.000 1.109 75 E HN 0.831 nan 8.360 nan 0.000 0.394 76 G N 0.454 108.934 108.800 -0.534 0.000 2.554 76 G HA2 0.431 4.390 3.960 -0.001 0.000 0.306 76 G HA3 0.431 4.390 3.960 -0.001 0.000 0.306 76 G C -1.432 172.832 174.900 -1.060 0.000 1.320 76 G CA -0.595 44.053 45.100 -0.753 0.000 0.800 76 G HN 0.214 nan 8.290 nan 0.000 0.481 77 K N -1.655 118.419 120.400 -0.544 0.000 2.464 77 K HA 0.687 5.007 4.320 -0.001 0.000 0.253 77 K C -1.250 175.518 176.600 0.280 0.000 0.933 77 K CA -0.568 55.657 56.287 -0.103 0.000 0.801 77 K CB 1.317 33.852 32.500 0.058 0.000 1.271 77 K HN 1.178 nan 8.250 nan 0.000 0.430 78 C N 3.027 122.577 119.300 0.415 0.000 2.293 78 C HA 0.589 5.048 4.460 -0.001 0.000 0.323 78 C C 0.181 175.307 174.990 0.226 0.000 1.240 78 C CA -0.701 58.530 59.018 0.355 0.000 1.497 78 C CB -0.515 27.424 27.740 0.331 0.000 2.171 78 C HN 0.958 nan 8.230 nan 0.000 0.465 79 R N 4.664 125.176 120.500 0.020 0.000 2.265 79 R HA 0.564 4.903 4.340 -0.001 0.000 0.314 79 R C -1.061 175.109 176.300 -0.217 0.000 1.053 79 R CA -0.065 55.723 56.100 -0.520 0.000 0.931 79 R CB 0.603 30.558 30.300 -0.574 0.000 1.024 79 R HN 0.855 nan 8.270 nan 0.000 0.457 80 Y N 1.880 121.874 120.300 -0.510 0.000 2.728 80 Y HA 0.570 5.119 4.550 -0.001 0.000 0.330 80 Y C -1.892 173.746 175.900 -0.436 0.000 1.234 80 Y CA -1.753 56.188 58.100 -0.265 0.000 1.070 80 Y CB 0.906 39.302 38.460 -0.106 0.000 1.300 80 Y HN 0.304 nan 8.280 nan 0.000 0.467 81 F N 2.309 122.136 119.950 -0.206 0.000 2.458 81 F HA 0.363 4.889 4.527 -0.001 0.000 0.336 81 F C 0.126 175.827 175.800 -0.165 0.000 1.114 81 F CA -0.568 57.278 58.000 -0.256 0.000 0.987 81 F CB 1.210 40.144 39.000 -0.109 0.000 1.130 81 F HN 0.699 nan 8.300 nan 0.000 0.458 82 D N 1.966 122.295 120.400 -0.119 0.000 2.398 82 D HA 0.263 4.902 4.640 -0.001 0.000 0.264 82 D C 1.169 177.515 176.300 0.076 0.000 1.263 82 D CA -0.194 53.809 54.000 0.005 0.000 1.037 82 D CB 0.168 40.935 40.800 -0.056 0.000 1.101 82 D HN 0.473 nan 8.370 nan 0.000 0.551 83 A N -0.686 122.175 122.820 0.069 0.000 1.972 83 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 83 A C 1.799 179.410 177.584 0.047 0.000 1.169 83 A CA 1.347 53.419 52.037 0.059 0.000 0.635 83 A CB -0.810 18.219 19.000 0.049 0.000 0.810 83 A HN 0.512 nan 8.150 nan 0.000 0.446 84 E N -0.730 119.495 120.200 0.042 0.000 2.512 84 E HA 0.250 4.599 4.350 -0.001 0.000 0.195 84 E C 1.152 177.783 176.600 0.052 0.000 1.083 84 E CA 0.583 57.006 56.400 0.037 0.000 0.873 84 E CB -0.666 29.052 29.700 0.030 0.000 0.897 84 E HN 0.704 nan 8.360 nan 0.000 0.514 85 G N -0.459 108.386 108.800 0.074 0.000 2.249 85 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.273 85 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.273 85 G C 0.270 175.314 174.900 0.240 0.000 1.036 85 G CA 0.745 45.911 45.100 0.110 0.000 0.824 85 G HN 0.563 nan 8.290 nan 0.000 0.504 86 K N -0.038 120.478 120.400 0.194 0.000 2.203 86 K HA 0.841 5.160 4.320 -0.001 0.000 0.251 86 K C 0.300 176.832 176.600 -0.112 0.000 0.944 86 K CA -0.024 56.356 56.287 0.154 0.000 0.829 86 K CB 1.030 33.553 32.500 0.038 0.000 1.125 86 K HN 0.645 nan 8.250 nan 0.000 0.430 87 E N 0.341 120.327 120.200 -0.356 0.000 2.452 87 E HA 0.384 4.734 4.350 -0.001 0.000 0.261 87 E C -0.250 175.966 176.600 -0.639 0.000 0.987 87 E CA 0.401 56.246 56.400 -0.925 0.000 0.926 87 E CB 0.540 29.895 29.700 -0.576 0.000 0.934 87 E HN 0.781 nan 8.360 nan 0.000 0.452 88 A N 3.944 126.203 122.820 -0.935 0.000 2.594 88 A HA 0.700 5.019 4.320 -0.001 0.000 0.291 88 A C -1.706 175.443 177.584 -0.725 0.000 1.105 88 A CA -0.692 50.926 52.037 -0.698 0.000 0.694 88 A CB 1.038 19.477 19.000 -0.934 0.000 1.291 88 A HN 0.529 nan 8.150 nan 0.000 0.410 89 F N 0.246 120.141 119.950 -0.092 0.000 2.561 89 F HA 0.529 5.056 4.527 -0.001 0.000 0.313 89 F C -0.190 175.743 175.800 0.221 0.000 1.126 89 F CA -0.626 57.428 58.000 0.091 0.000 0.918 89 F CB 2.543 41.550 39.000 0.011 0.000 1.199 89 F HN 0.334 nan 8.300 nan 0.000 0.444 90 V N 2.621 122.794 119.914 0.433 0.000 2.394 90 V HA 0.373 4.492 4.120 -0.001 0.000 0.282 90 V C -0.226 176.036 176.094 0.279 0.000 1.031 90 V CA -0.536 61.951 62.300 0.311 0.000 0.881 90 V CB 1.636 33.597 31.823 0.230 0.000 0.982 90 V HN 0.774 nan 8.190 nan 0.000 0.451 91 S N 5.126 120.940 115.700 0.189 0.000 2.475 91 S HA 0.620 5.089 4.470 -0.001 0.000 0.281 91 S C -0.763 173.928 174.600 0.151 0.000 1.198 91 S CA -0.370 57.878 58.200 0.080 0.000 1.063 91 S CB 0.372 63.598 63.200 0.043 0.000 0.972 91 S HN 0.659 nan 8.310 nan 0.000 0.486 92 Y N -0.542 119.844 120.300 0.143 0.000 2.524 92 Y HA 0.787 5.336 4.550 -0.001 0.000 0.344 92 Y C -0.467 175.529 175.900 0.159 0.000 1.012 92 Y CA -1.674 56.526 58.100 0.166 0.000 1.068 92 Y CB 0.559 39.133 38.460 0.190 0.000 1.249 92 Y HN 0.552 nan 8.280 nan 0.000 0.468 93 C N 3.776 123.315 119.300 0.398 0.000 2.381 93 C HA 0.540 4.999 4.460 -0.001 0.000 0.328 93 C C -1.534 173.675 174.990 0.365 0.000 1.190 93 C CA -0.396 58.807 59.018 0.309 0.000 1.369 93 C CB -0.370 27.456 27.740 0.145 0.000 2.029 93 C HN 0.879 nan 8.230 nan 0.000 0.448 94 D N 5.591 126.188 120.400 0.328 0.000 2.256 94 D HA 0.504 5.144 4.640 -0.001 0.000 0.240 94 D C -0.408 175.903 176.300 0.020 0.000 1.062 94 D CA 0.126 54.212 54.000 0.144 0.000 0.832 94 D CB 1.726 42.614 40.800 0.147 0.000 1.135 94 D HN 0.561 nan 8.370 nan 0.000 0.484 95 I N 2.588 123.071 120.570 -0.144 0.000 2.389 95 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 95 I C -0.871 175.032 176.117 -0.357 0.000 0.999 95 I CA -0.857 60.385 61.300 -0.096 0.000 1.129 95 I CB 0.872 38.886 38.000 0.023 0.000 1.288 95 I HN 0.143 nan 8.210 nan 0.000 0.444 96 Y N 5.111 125.317 120.300 -0.157 0.000 2.341 96 Y HA 0.537 5.086 4.550 -0.001 0.000 0.337 96 Y C 0.187 175.825 175.900 -0.436 0.000 1.014 96 Y CA -0.709 57.137 58.100 -0.423 0.000 1.111 96 Y CB 1.452 39.547 38.460 -0.608 0.000 1.194 96 Y HN 0.449 nan 8.280 nan 0.000 0.462 97 R N 3.707 123.986 120.500 -0.368 0.000 2.343 97 R HA 0.533 4.872 4.340 -0.001 0.000 0.320 97 R C -1.762 174.292 176.300 -0.410 0.000 0.956 97 R CA -0.496 55.448 56.100 -0.259 0.000 0.836 97 R CB 0.589 30.807 30.300 -0.137 0.000 1.151 97 R HN 0.578 nan 8.270 nan 0.000 0.450 98 F N 1.551 121.426 119.950 -0.124 0.000 2.399 98 F HA 0.295 4.822 4.527 -0.001 0.000 0.328 98 F C 0.527 176.294 175.800 -0.055 0.000 1.084 98 F CA -0.495 57.410 58.000 -0.157 0.000 1.053 98 F CB 1.500 40.230 39.000 -0.450 0.000 1.209 98 F HN 0.439 nan 8.300 nan 0.000 0.502 99 E N 2.784 123.088 120.200 0.174 0.000 2.255 99 E HA 0.248 4.597 4.350 -0.001 0.000 0.245 99 E C -0.222 176.480 176.600 0.170 0.000 0.909 99 E CA -0.354 56.124 56.400 0.129 0.000 0.747 99 E CB 0.092 29.836 29.700 0.072 0.000 1.215 99 E HN 0.713 nan 8.360 nan 0.000 0.424 100 N N 2.894 121.706 118.700 0.187 0.000 1.347 100 N HA -0.284 4.456 4.740 -0.001 0.000 0.141 100 N C 0.364 176.046 175.510 0.285 0.000 0.677 100 N CA 2.094 55.258 53.050 0.189 0.000 1.016 100 N CB -0.983 37.572 38.487 0.113 0.000 1.268 100 N HN 0.762 nan 8.380 nan 0.000 0.487 101 D N 0.897 121.419 120.400 0.202 0.000 2.342 101 D HA 0.099 4.738 4.640 -0.001 0.000 0.221 101 D C 0.334 176.783 176.300 0.249 0.000 1.101 101 D CA 0.414 54.543 54.000 0.215 0.000 0.837 101 D CB -0.573 40.292 40.800 0.109 0.000 0.938 101 D HN 0.610 nan 8.370 nan 0.000 0.508 102 T N -1.926 112.782 114.554 0.255 0.000 2.925 102 T HA 0.590 4.939 4.350 -0.001 0.000 0.285 102 T C 0.302 175.147 174.700 0.242 0.000 1.021 102 T CA -0.975 61.263 62.100 0.229 0.000 1.042 102 T CB 1.618 70.575 68.868 0.147 0.000 1.037 102 T HN 0.017 nan 8.240 nan 0.000 0.481 103 I N 2.893 123.550 120.570 0.145 0.000 2.379 103 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 103 I C 1.284 177.299 176.117 -0.169 0.000 1.063 103 I CA -0.559 60.660 61.300 -0.134 0.000 1.351 103 I CB 1.239 39.118 38.000 -0.202 0.000 1.410 103 I HN 0.719 nan 8.210 nan 0.000 0.505 104 K N 4.287 124.563 120.400 -0.208 0.000 2.099 104 K HA 0.063 4.383 4.320 -0.001 0.000 0.203 104 K C 0.489 176.957 176.600 -0.220 0.000 1.047 104 K CA 0.977 57.168 56.287 -0.160 0.000 0.963 104 K CB 0.339 32.780 32.500 -0.098 0.000 0.759 104 K HN 0.778 nan 8.250 nan 0.000 0.451 105 T N -1.731 112.654 114.554 -0.282 0.000 2.916 105 T HA 0.626 4.975 4.350 -0.001 0.000 0.305 105 T C -0.487 173.968 174.700 -0.408 0.000 1.119 105 T CA -0.904 61.020 62.100 -0.292 0.000 1.008 105 T CB 1.326 70.076 68.868 -0.197 0.000 1.129 105 T HN -0.010 nan 8.240 nan 0.000 0.480 106 I N 1.900 122.207 120.570 -0.438 0.000 2.465 106 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 106 I C -0.412 175.580 176.117 -0.207 0.000 1.014 106 I CA -0.837 60.115 61.300 -0.581 0.000 1.093 106 I CB 2.508 39.877 38.000 -1.052 0.000 1.267 106 I HN 0.695 nan 8.210 nan 0.000 0.431 107 T N 3.693 118.136 114.554 -0.186 0.000 2.809 107 T HA 0.413 4.762 4.350 -0.001 0.000 0.284 107 T C -0.392 174.321 174.700 0.023 0.000 0.992 107 T CA -0.590 61.478 62.100 -0.053 0.000 0.957 107 T CB 1.401 70.246 68.868 -0.038 0.000 0.942 107 T HN 0.472 nan 8.240 nan 0.000 0.439 108 S N 2.454 118.179 115.700 0.041 0.000 2.519 108 S HA 0.523 4.992 4.470 -0.001 0.000 0.309 108 S C -1.237 173.344 174.600 -0.032 0.000 1.100 108 S CA -0.716 57.576 58.200 0.153 0.000 1.059 108 S CB 0.517 63.930 63.200 0.354 0.000 1.008 108 S HN 0.565 nan 8.310 nan 0.000 0.478 109 Y N 1.127 121.492 120.300 0.109 0.000 2.353 109 Y HA 0.433 4.983 4.550 -0.001 0.000 0.340 109 Y C 0.104 176.085 175.900 0.136 0.000 0.972 109 Y CA -0.905 57.248 58.100 0.089 0.000 1.157 109 Y CB 0.763 39.266 38.460 0.071 0.000 1.157 109 Y HN 0.545 nan 8.280 nan 0.000 0.495 110 C N 5.797 125.222 119.300 0.209 0.000 2.364 110 C HA 0.730 5.189 4.460 -0.001 0.000 0.324 110 C C 0.151 175.231 174.990 0.150 0.000 1.234 110 C CA -1.133 58.006 59.018 0.202 0.000 1.417 110 C CB -0.620 27.210 27.740 0.149 0.000 2.101 110 C HN 0.775 nan 8.230 nan 0.000 0.466 111 I N 0.000 120.666 120.570 0.160 0.000 2.984 111 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 111 I CA 0.000 61.376 61.300 0.126 0.000 1.566 111 I CB 0.000 38.067 38.000 0.112 0.000 1.214 111 I HN 0.000 nan 8.210 nan 0.000 0.494