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 2bir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KANNYEGFAF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 c N 1.674 120.262 118.600 -0.020 0.000 2.452 2 c HA 0.421 4.845 4.570 -0.243 0.000 0.379 2 c C 1.266 175.336 174.090 -0.033 0.000 1.275 2 c CA -0.237 56.087 56.329 -0.007 0.000 2.056 2 c CB 0.220 42.724 42.510 -0.010 0.000 2.506 2 c HN 0.878 nan 8.230 nan 0.000 0.560 3 D N 0.102 120.486 120.400 -0.026 0.000 2.249 3 D HA 0.029 4.523 4.640 -0.243 0.000 0.205 3 D C -0.431 175.605 176.300 -0.439 0.000 0.962 3 D CA 1.505 55.385 54.000 -0.201 0.000 0.860 3 D CB 0.228 40.934 40.800 -0.156 0.000 0.955 3 D HN 0.690 nan 8.370 nan 0.000 0.505 4 Y N -0.644 119.697 120.300 0.070 0.000 2.401 4 Y HA 0.284 4.771 4.550 -0.105 0.000 0.330 4 Y C -0.390 175.564 175.900 0.090 0.000 1.071 4 Y CA -0.863 57.291 58.100 0.089 0.000 1.049 4 Y CB 2.025 40.562 38.460 0.129 0.000 1.239 4 Y HN -0.425 nan 8.280 nan 0.000 0.437 5 T N 2.582 117.246 114.554 0.184 0.000 2.791 5 T HA 0.359 4.563 4.350 -0.243 0.000 0.288 5 T C -0.794 173.973 174.700 0.111 0.000 0.999 5 T CA -0.429 61.723 62.100 0.086 0.000 0.952 5 T CB 0.152 69.038 68.868 0.030 0.000 0.938 5 T HN 0.689 nan 8.240 nan 0.000 0.444 6 c N 4.181 122.843 118.600 0.103 0.000 2.439 6 c HA 0.734 5.159 4.570 -0.243 0.000 0.298 6 c C 1.683 175.817 174.090 0.073 0.000 1.094 6 c CA -0.199 56.206 56.329 0.127 0.000 1.609 6 c CB -1.254 41.401 42.510 0.242 0.000 1.723 6 c HN 1.287 nan 8.230 nan 0.000 0.423 7 G N 3.311 112.146 108.800 0.057 0.000 2.889 7 G HA2 -0.325 3.489 3.960 -0.243 0.000 0.308 7 G HA3 -0.325 3.489 3.960 -0.243 0.000 0.308 7 G C 1.350 176.257 174.900 0.011 0.000 1.248 7 G CA 0.778 45.902 45.100 0.040 0.000 0.982 7 G HN 0.503 nan 8.290 nan 0.000 0.571 8 S N 1.575 117.273 115.700 -0.003 0.000 2.441 8 S HA 0.142 4.466 4.470 -0.243 0.000 0.224 8 S C 0.897 175.453 174.600 -0.074 0.000 1.043 8 S CA 0.410 58.593 58.200 -0.028 0.000 0.948 8 S CB -0.128 63.060 63.200 -0.021 0.000 0.810 8 S HN 0.633 nan 8.310 nan 0.000 0.504 9 N N 1.487 120.122 118.700 -0.109 0.000 2.454 9 N HA 0.068 4.663 4.740 -0.243 0.000 0.260 9 N C -0.678 174.587 175.510 -0.409 0.000 1.218 9 N CA 0.209 53.089 53.050 -0.283 0.000 0.904 9 N CB 0.366 38.673 38.487 -0.299 0.000 1.065 9 N HN 0.202 nan 8.380 nan 0.000 0.462 10 c N 4.354 122.654 118.600 -0.500 0.000 2.322 10 c HA 0.556 4.981 4.570 -0.243 0.000 0.324 10 c C -1.231 172.557 174.090 -0.502 0.000 1.284 10 c CA -0.546 55.567 56.329 -0.361 0.000 1.606 10 c CB -1.277 41.130 42.510 -0.171 0.000 2.251 10 c HN 0.570 nan 8.230 nan 0.000 0.502 11 Y N 3.622 123.974 120.300 0.086 0.000 2.391 11 Y HA 0.509 4.947 4.550 -0.187 0.000 0.341 11 Y C 0.644 176.631 175.900 0.146 0.000 0.965 11 Y CA -0.560 57.607 58.100 0.112 0.000 1.067 11 Y CB 1.805 40.341 38.460 0.127 0.000 1.199 11 Y HN 0.750 nan 8.280 nan 0.000 0.450 12 S N -0.069 115.804 115.700 0.288 0.000 2.713 12 S HA 0.325 4.650 4.470 -0.243 0.000 0.277 12 S C 0.944 175.692 174.600 0.246 0.000 1.168 12 S CA -0.294 58.025 58.200 0.199 0.000 0.994 12 S CB 1.356 64.629 63.200 0.122 0.000 1.054 12 S HN 0.557 nan 8.310 nan 0.000 0.555 13 S N 1.040 116.849 115.700 0.181 0.000 2.402 13 S HA -0.095 4.230 4.470 -0.243 0.000 0.229 13 S C 2.198 176.864 174.600 0.109 0.000 1.021 13 S CA 1.370 59.678 58.200 0.180 0.000 0.974 13 S CB -0.735 62.531 63.200 0.111 0.000 0.800 13 S HN 0.882 nan 8.310 nan 0.000 0.484 14 S N 1.794 117.544 115.700 0.084 0.000 2.406 14 S HA -0.091 4.234 4.470 -0.243 0.000 0.228 14 S C 1.326 175.956 174.600 0.051 0.000 1.020 14 S CA 0.923 59.155 58.200 0.054 0.000 0.965 14 S CB -0.428 62.801 63.200 0.047 0.000 0.798 14 S HN 0.318 nan 8.310 nan 0.000 0.488 15 D N 1.519 121.969 120.400 0.083 0.000 2.144 15 D HA -0.016 4.478 4.640 -0.243 0.000 0.199 15 D C 2.045 178.334 176.300 -0.018 0.000 0.984 15 D CA 0.903 54.948 54.000 0.075 0.000 0.834 15 D CB -0.281 40.633 40.800 0.190 0.000 0.955 15 D HN 0.335 nan 8.370 nan 0.000 0.465 16 V N 0.469 120.363 119.914 -0.033 0.000 2.488 16 V HA -0.124 3.850 4.120 -0.243 0.000 0.246 16 V C 2.382 178.425 176.094 -0.084 0.000 1.046 16 V CA 1.285 63.512 62.300 -0.121 0.000 1.053 16 V CB -0.183 31.537 31.823 -0.172 0.000 0.679 16 V HN 0.107 nan 8.190 nan 0.000 0.458 17 S N -0.310 115.365 115.700 -0.041 0.000 2.406 17 S HA -0.137 4.187 4.470 -0.243 0.000 0.228 17 S C 2.055 176.616 174.600 -0.065 0.000 1.020 17 S CA 1.659 59.827 58.200 -0.054 0.000 0.965 17 S CB -0.196 62.987 63.200 -0.027 0.000 0.798 17 S HN 0.663 nan 8.310 nan 0.000 0.488 18 T N 2.235 116.770 114.554 -0.032 0.000 2.851 18 T HA 0.117 4.321 4.350 -0.243 0.000 0.262 18 T C 2.194 176.888 174.700 -0.010 0.000 1.043 18 T CA 1.025 63.115 62.100 -0.017 0.000 1.140 18 T CB -0.380 68.499 68.868 0.017 0.000 0.872 18 T HN 0.422 nan 8.240 nan 0.000 0.446 19 A N 1.284 124.117 122.820 0.022 0.000 1.898 19 A HA -0.121 4.053 4.320 -0.243 0.000 0.216 19 A C 2.293 179.856 177.584 -0.035 0.000 1.181 19 A CA 1.393 53.517 52.037 0.146 0.000 0.620 19 A CB -0.679 18.404 19.000 0.139 0.000 0.819 19 A HN 0.456 nan 8.150 nan 0.000 0.442 20 Q N -0.855 118.855 119.800 -0.149 0.000 2.084 20 Q HA -0.151 4.043 4.340 -0.243 0.000 0.202 20 Q C 2.288 177.975 176.000 -0.522 0.000 0.978 20 Q CA 1.427 57.020 55.803 -0.348 0.000 0.844 20 Q CB -0.274 28.316 28.738 -0.248 0.000 0.898 20 Q HN 0.666 nan 8.270 nan 0.000 0.426 21 A N 0.169 122.788 122.820 -0.335 0.000 2.014 21 A HA -0.019 4.156 4.320 -0.243 0.000 0.218 21 A C 2.107 179.502 177.584 -0.315 0.000 1.163 21 A CA 1.348 53.224 52.037 -0.268 0.000 0.652 21 A CB -0.437 18.468 19.000 -0.158 0.000 0.808 21 A HN 0.450 nan 8.150 nan 0.000 0.449 22 A N -0.572 122.012 122.820 -0.393 0.000 1.930 22 A HA 0.243 4.417 4.320 -0.243 0.000 0.215 22 A C 2.304 179.285 177.584 -1.005 0.000 1.176 22 A CA 1.589 53.347 52.037 -0.465 0.000 0.632 22 A CB -1.059 17.823 19.000 -0.197 0.000 0.819 22 A HN 0.619 nan 8.150 nan 0.000 0.445 23 G N -2.106 105.812 108.800 -1.470 0.000 2.403 23 G HA2 -0.160 3.655 3.960 -0.243 0.000 0.216 23 G HA3 -0.160 3.655 3.960 -0.243 0.000 0.216 23 G C 1.524 175.905 174.900 -0.865 0.000 1.154 23 G CA 1.125 45.230 45.100 -1.657 0.000 0.784 23 G HN 0.497 nan 8.290 nan 0.000 0.538 24 Y N 1.276 120.981 120.300 -0.992 0.000 2.243 24 Y HA 0.061 4.461 4.550 -0.249 0.000 0.293 24 Y C 2.719 178.435 175.900 -0.305 0.000 1.124 24 Y CA 1.653 59.388 58.100 -0.608 0.000 1.159 24 Y CB -0.014 38.089 38.460 -0.595 0.000 1.008 24 Y HN 0.162 nan 8.280 nan 0.000 0.527 25 K N 0.510 120.731 120.400 -0.298 0.000 2.063 25 K HA -0.154 4.021 4.320 -0.243 0.000 0.208 25 K C 1.934 178.380 176.600 -0.256 0.000 1.048 25 K CA 1.825 57.961 56.287 -0.252 0.000 0.928 25 K CB -0.690 31.696 32.500 -0.190 0.000 0.713 25 K HN 0.423 nan 8.250 nan 0.000 0.442 26 L N -0.108 120.963 121.223 -0.254 0.000 2.141 26 L HA -0.155 4.039 4.340 -0.243 0.000 0.209 26 L C 2.436 179.238 176.870 -0.114 0.000 1.094 26 L CA 1.601 56.354 54.840 -0.146 0.000 0.763 26 L CB -0.593 41.409 42.059 -0.095 0.000 0.908 26 L HN 0.461 nan 8.230 nan 0.000 0.437 27 H N 0.383 119.302 119.070 -0.251 0.000 2.326 27 H HA -0.130 4.286 4.556 -0.232 0.000 0.301 27 H C 2.049 177.178 175.328 -0.332 0.000 1.081 27 H CA 1.538 57.420 56.048 -0.276 0.000 1.334 27 H CB 0.204 29.798 29.762 -0.279 0.000 1.385 27 H HN 0.135 nan 8.280 nan 0.000 0.504 28 E N 0.126 119.894 120.200 -0.720 0.000 2.208 28 E HA -0.091 4.113 4.350 -0.243 0.000 0.193 28 E C 0.962 177.342 176.600 -0.367 0.000 0.988 28 E CA 0.884 56.902 56.400 -0.636 0.000 0.828 28 E CB 0.054 29.402 29.700 -0.586 0.000 0.763 28 E HN 0.656 nan 8.360 nan 0.000 0.478 29 D N -0.450 119.788 120.400 -0.271 0.000 2.339 29 D HA 0.082 4.576 4.640 -0.243 0.000 0.217 29 D C 1.124 177.348 176.300 -0.126 0.000 1.050 29 D CA 0.679 54.580 54.000 -0.165 0.000 0.856 29 D CB 0.523 41.250 40.800 -0.121 0.000 0.922 29 D HN 0.243 nan 8.370 nan 0.000 0.518 30 G N 1.469 110.176 108.800 -0.154 0.000 2.168 30 G HA2 -0.313 3.501 3.960 -0.243 0.000 0.257 30 G HA3 -0.313 3.501 3.960 -0.243 0.000 0.257 30 G C 0.114 174.999 174.900 -0.024 0.000 0.997 30 G CA 0.191 45.236 45.100 -0.093 0.000 0.708 30 G HN 0.362 nan 8.290 nan 0.000 0.520 31 E N 0.345 120.537 120.200 -0.013 0.000 2.283 31 E HA 0.603 4.807 4.350 -0.243 0.000 0.271 31 E C 0.551 177.216 176.600 0.107 0.000 1.031 31 E CA 0.146 56.569 56.400 0.039 0.000 0.868 31 E CB 1.149 30.866 29.700 0.028 0.000 1.094 31 E HN 0.407 nan 8.360 nan 0.000 0.401 32 T N -1.986 112.655 114.554 0.146 0.000 2.916 32 T HA 0.673 4.877 4.350 -0.243 0.000 0.292 32 T C -0.386 174.462 174.700 0.247 0.000 1.055 32 T CA -0.914 61.327 62.100 0.235 0.000 1.009 32 T CB 1.329 70.318 68.868 0.202 0.000 1.118 32 T HN 0.296 nan 8.240 nan 0.000 0.497 33 V N -1.896 118.228 119.914 0.349 0.000 2.962 33 V HA 0.992 4.966 4.120 -0.243 0.000 0.313 33 V C 0.532 176.833 176.094 0.345 0.000 1.099 33 V CA 0.005 62.475 62.300 0.284 0.000 0.971 33 V CB 0.662 32.625 31.823 0.234 0.000 1.028 33 V HN 2.125 nan 8.190 nan 0.000 0.430 34 G N 2.764 111.693 108.800 0.215 0.000 2.782 34 G HA2 -0.066 3.748 3.960 -0.243 0.000 0.228 34 G HA3 -0.066 3.748 3.960 -0.243 0.000 0.228 34 G C 0.652 175.672 174.900 0.200 0.000 1.372 34 G CA 0.521 45.775 45.100 0.257 0.000 0.862 34 G HN 2.367 nan 8.290 nan 0.000 0.547 35 S N -0.938 114.871 115.700 0.182 0.000 2.461 35 S HA -0.007 4.317 4.470 -0.243 0.000 0.228 35 S C 1.497 176.130 174.600 0.056 0.000 1.005 35 S CA 1.571 59.833 58.200 0.104 0.000 0.942 35 S CB 0.022 63.275 63.200 0.087 0.000 0.776 35 S HN 0.642 nan 8.310 nan 0.000 0.514 36 N N 1.339 120.065 118.700 0.044 0.000 2.270 36 N HA 0.285 4.880 4.740 -0.243 0.000 0.198 36 N C -0.606 174.762 175.510 -0.237 0.000 1.117 36 N CA 0.252 53.225 53.050 -0.128 0.000 0.845 36 N CB 0.258 38.628 38.487 -0.194 0.000 0.980 36 N HN 0.211 nan 8.380 nan 0.000 0.486 37 S N 0.640 116.309 115.700 -0.052 0.000 3.625 37 S HA -0.221 4.103 4.470 -0.243 0.000 0.426 37 S C -0.955 173.732 174.600 0.144 0.000 0.884 37 S CA 0.198 58.431 58.200 0.055 0.000 1.322 37 S CB -1.586 61.638 63.200 0.040 0.000 0.905 37 S HN 0.334 nan 8.310 nan 0.000 0.586 38 Y N 2.018 122.513 120.300 0.325 0.000 2.327 38 Y HA 0.435 4.842 4.550 -0.238 0.000 0.336 38 Y C -1.514 174.719 175.900 0.555 0.000 1.035 38 Y CA -2.050 56.257 58.100 0.345 0.000 1.165 38 Y CB 0.777 39.295 38.460 0.097 0.000 1.181 38 Y HN 0.190 nan 8.280 nan 0.000 0.494 39 P HA 0.160 nan 4.420 nan 0.000 0.284 39 P C -0.974 176.559 177.300 0.387 0.000 1.253 39 P CA -0.050 63.411 63.100 0.602 0.000 0.800 39 P CB 1.349 33.431 31.700 0.636 0.000 0.961 40 H N 0.182 119.430 119.070 0.298 0.000 2.855 40 H HA 0.459 4.882 4.556 -0.222 0.000 0.363 40 H C -0.615 174.862 175.328 0.249 0.000 1.185 40 H CA -1.256 54.915 56.048 0.205 0.000 1.174 40 H CB 1.271 31.073 29.762 0.067 0.000 1.857 40 H HN 0.279 nan 8.280 nan 0.000 0.565 41 K N 0.876 121.522 120.400 0.409 0.000 2.412 41 K HA 0.278 4.452 4.320 -0.243 0.000 0.284 41 K C -0.494 176.184 176.600 0.130 0.000 1.046 41 K CA -0.185 56.207 56.287 0.175 0.000 0.999 41 K CB 0.247 32.823 32.500 0.127 0.000 0.941 41 K HN 0.650 nan 8.250 nan 0.000 0.474 42 A N 4.772 127.578 122.820 -0.024 0.000 2.391 42 A HA 0.149 4.323 4.320 -0.243 0.000 0.316 42 A C 0.260 177.845 177.584 0.002 0.000 1.381 42 A CA -0.499 51.525 52.037 -0.021 0.000 0.998 42 A CB -0.132 18.805 19.000 -0.105 0.000 1.147 42 A HN 0.987 nan 8.150 nan 0.000 0.545 43 N N 1.730 120.397 118.700 -0.054 0.000 2.381 43 N HA -0.135 4.459 4.740 -0.243 0.000 0.182 43 N C 0.336 175.872 175.510 0.043 0.000 1.025 43 N CA 0.706 53.735 53.050 -0.035 0.000 0.888 43 N CB -0.106 38.306 38.487 -0.125 0.000 0.965 43 N HN 0.824 nan 8.380 nan 0.000 0.438 44 N N -0.731 117.966 118.700 -0.005 0.000 2.708 44 N HA -0.209 4.385 4.740 -0.243 0.000 0.255 44 N C -0.437 175.093 175.510 0.034 0.000 1.046 44 N CA 0.142 53.206 53.050 0.023 0.000 0.715 44 N CB -1.299 37.268 38.487 0.133 0.000 0.895 44 N HN 0.266 nan 8.380 nan 0.000 0.545 45 Y N -0.198 120.085 120.300 -0.027 0.000 2.352 45 Y HA -0.045 4.368 4.550 -0.228 0.000 0.292 45 Y C 2.018 177.825 175.900 -0.155 0.000 1.136 45 Y CA 1.210 59.277 58.100 -0.054 0.000 1.227 45 Y CB -0.176 38.284 38.460 -0.000 0.000 0.991 45 Y HN 0.393 nan 8.280 nan 0.000 0.545 46 E N -0.635 119.479 120.200 -0.144 0.000 2.216 46 E HA 0.129 4.333 4.350 -0.243 0.000 0.192 46 E C 1.439 177.707 176.600 -0.553 0.000 0.988 46 E CA 0.817 56.944 56.400 -0.454 0.000 0.834 46 E CB -0.262 28.855 29.700 -0.972 0.000 0.772 46 E HN 0.350 nan 8.360 nan 0.000 0.479 47 G N 0.912 109.409 108.800 -0.504 0.000 2.417 47 G HA2 -0.245 3.569 3.960 -0.243 0.000 0.291 47 G HA3 -0.245 3.569 3.960 -0.243 0.000 0.291 47 G C -0.511 174.146 174.900 -0.405 0.000 1.094 47 G CA -0.362 44.529 45.100 -0.348 0.000 1.146 47 G HN 0.046 nan 8.290 nan 0.000 0.519 48 F N 0.049 119.714 119.950 -0.474 0.000 2.389 48 F HA 0.596 4.994 4.527 -0.215 0.000 0.337 48 F C 1.079 176.483 175.800 -0.661 0.000 1.112 48 F CA -0.707 56.858 58.000 -0.725 0.000 1.192 48 F CB 1.527 39.676 39.000 -1.418 0.000 1.185 48 F HN 0.483 nan 8.300 nan 0.000 0.552 49 A N 3.819 126.525 122.820 -0.190 0.000 3.091 49 A HA 0.381 4.555 4.320 -0.243 0.000 0.264 49 A C -0.851 176.745 177.584 0.021 0.000 1.673 49 A CA -0.303 51.690 52.037 -0.073 0.000 1.362 49 A CB -1.642 17.353 19.000 -0.008 0.000 1.137 49 A HN 0.398 nan 8.150 nan 0.000 0.617 50 F N 1.057 121.007 119.950 -0.001 0.000 2.445 50 F HA 0.200 4.623 4.527 -0.174 0.000 0.359 50 F C 1.690 177.520 175.800 0.050 0.000 1.101 50 F CA -0.373 57.600 58.000 -0.046 0.000 1.177 50 F CB 1.123 39.980 39.000 -0.238 0.000 1.110 50 F HN 0.495 nan 8.300 nan 0.000 0.522 51 S N 1.419 117.259 115.700 0.233 0.000 2.650 51 S HA 0.208 4.532 4.470 -0.243 0.000 0.219 51 S C 0.235 174.919 174.600 0.140 0.000 0.960 51 S CA 0.115 58.407 58.200 0.153 0.000 0.925 51 S CB -0.957 62.305 63.200 0.103 0.000 0.775 51 S HN 0.413 nan 8.310 nan 0.000 0.525 52 V N -0.427 119.598 119.914 0.186 0.000 3.096 52 V HA 0.856 4.830 4.120 -0.243 0.000 0.319 52 V C 0.092 176.314 176.094 0.214 0.000 1.103 52 V CA -0.637 61.758 62.300 0.158 0.000 1.016 52 V CB 1.348 33.239 31.823 0.113 0.000 1.090 52 V HN 0.400 nan 8.190 nan 0.000 0.449 53 S N 1.392 117.140 115.700 0.080 0.000 2.632 53 S HA 0.508 4.833 4.470 -0.243 0.000 0.267 53 S C 0.243 174.630 174.600 -0.356 0.000 1.276 53 S CA -0.160 58.012 58.200 -0.046 0.000 0.998 53 S CB 1.225 64.397 63.200 -0.047 0.000 0.953 53 S HN 1.279 nan 8.310 nan 0.000 0.547 54 S N 1.935 117.322 115.700 -0.522 0.000 2.586 54 S HA 0.507 4.832 4.470 -0.243 0.000 0.274 54 S C -2.113 172.206 174.600 -0.470 0.000 1.281 54 S CA -1.322 56.361 58.200 -0.861 0.000 1.035 54 S CB -0.232 62.652 63.200 -0.526 0.000 0.962 54 S HN 0.758 nan 8.310 nan 0.000 0.512 55 P HA 0.273 nan 4.420 nan 0.000 0.275 55 P C -1.560 175.179 177.300 -0.935 0.000 1.228 55 P CA -0.261 62.436 63.100 -0.672 0.000 0.786 55 P CB 0.284 31.705 31.700 -0.466 0.000 0.927 56 Y N 0.743 120.629 120.300 -0.691 0.000 2.377 56 Y HA 0.426 4.838 4.550 -0.231 0.000 0.339 56 Y C -0.074 175.216 175.900 -1.017 0.000 1.011 56 Y CA -0.397 57.261 58.100 -0.737 0.000 1.093 56 Y CB 1.438 39.652 38.460 -0.410 0.000 1.201 56 Y HN 0.259 nan 8.280 nan 0.000 0.455 57 Y N 0.500 120.515 120.300 -0.474 0.000 2.361 57 Y HA 0.404 4.798 4.550 -0.261 0.000 0.337 57 Y C -0.303 175.159 175.900 -0.731 0.000 0.965 57 Y CA -1.660 56.042 58.100 -0.664 0.000 1.091 57 Y CB 1.536 39.415 38.460 -0.969 0.000 1.182 57 Y HN 0.548 nan 8.280 nan 0.000 0.450 58 E N 3.158 123.235 120.200 -0.204 0.000 2.191 58 E HA 0.375 4.579 4.350 -0.243 0.000 0.278 58 E C -1.316 175.397 176.600 0.188 0.000 0.972 58 E CA -0.828 55.522 56.400 -0.083 0.000 0.804 58 E CB 2.345 31.979 29.700 -0.109 0.000 1.110 58 E HN 0.698 nan 8.360 nan 0.000 0.394 59 W N 3.952 125.243 121.300 -0.016 0.000 3.129 59 W HA 0.352 4.825 4.660 -0.313 0.000 0.333 59 W C -3.118 173.220 176.519 -0.301 0.000 1.141 59 W CA -2.457 54.847 57.345 -0.069 0.000 1.224 59 W CB 2.036 31.630 29.460 0.222 0.000 1.393 59 W HN 0.419 nan 8.180 nan 0.000 0.499 60 P HA 0.208 nan 4.420 nan 0.000 0.271 60 P C -0.701 176.240 177.300 -0.599 0.000 1.216 60 P CA 0.267 62.823 63.100 -0.907 0.000 0.776 60 P CB 1.138 32.044 31.700 -1.324 0.000 0.881 61 I N 3.527 123.870 120.570 -0.378 0.000 2.439 61 I HA 0.303 4.327 4.170 -0.243 0.000 0.285 61 I C -1.187 174.812 176.117 -0.196 0.000 1.021 61 I CA -0.959 60.144 61.300 -0.328 0.000 1.091 61 I CB 0.654 38.322 38.000 -0.552 0.000 1.242 61 I HN 0.110 nan 8.210 nan 0.000 0.439 62 L N 6.552 127.751 121.223 -0.040 0.000 2.312 62 L HA 0.371 4.565 4.340 -0.243 0.000 0.281 62 L C 1.556 178.593 176.870 0.279 0.000 1.070 62 L CA -0.426 54.477 54.840 0.103 0.000 0.805 62 L CB 1.783 43.887 42.059 0.075 0.000 1.174 62 L HN 0.730 nan 8.230 nan 0.000 0.434 63 S N -0.147 115.715 115.700 0.271 0.000 2.399 63 S HA -0.184 4.140 4.470 -0.243 0.000 0.231 63 S C 1.771 176.435 174.600 0.106 0.000 1.022 63 S CA 1.135 59.440 58.200 0.175 0.000 0.983 63 S CB -0.414 62.817 63.200 0.052 0.000 0.803 63 S HN 0.812 nan 8.310 nan 0.000 0.480 64 S N 0.813 116.573 115.700 0.099 0.000 2.474 64 S HA 0.332 4.656 4.470 -0.243 0.000 0.235 64 S C 1.816 176.464 174.600 0.079 0.000 0.997 64 S CA 0.724 58.966 58.200 0.070 0.000 0.949 64 S CB -0.873 62.361 63.200 0.057 0.000 0.766 64 S HN 1.477 nan 8.310 nan 0.000 0.517 65 G N 0.825 109.695 108.800 0.117 0.000 2.194 65 G HA2 -0.183 3.632 3.960 -0.243 0.000 0.236 65 G HA3 -0.183 3.632 3.960 -0.243 0.000 0.236 65 G C -0.380 174.575 174.900 0.091 0.000 0.987 65 G CA 0.060 45.229 45.100 0.114 0.000 0.635 65 G HN 0.534 nan 8.290 nan 0.000 0.520 66 D N 0.329 120.778 120.400 0.081 0.000 2.313 66 D HA 0.484 4.979 4.640 -0.243 0.000 0.247 66 D C 0.786 177.139 176.300 0.088 0.000 1.094 66 D CA -0.186 53.856 54.000 0.071 0.000 0.925 66 D CB 1.947 42.780 40.800 0.054 0.000 1.188 66 D HN 0.101 nan 8.370 nan 0.000 0.430 67 V N 1.757 121.732 119.914 0.102 0.000 2.732 67 V HA -0.017 3.958 4.120 -0.243 0.000 0.297 67 V C -0.075 176.108 176.094 0.148 0.000 1.060 67 V CA -0.457 61.944 62.300 0.169 0.000 1.038 67 V CB 0.760 32.695 31.823 0.187 0.000 1.003 67 V HN 0.390 nan 8.190 nan 0.000 0.481 68 Y N 3.149 123.452 120.300 0.005 0.000 2.359 68 Y HA 0.317 4.729 4.550 -0.232 0.000 0.330 68 Y C 1.148 177.044 175.900 -0.006 0.000 1.143 68 Y CA 0.636 58.631 58.100 -0.176 0.000 1.318 68 Y CB 1.329 39.394 38.460 -0.657 0.000 1.234 68 Y HN 0.703 nan 8.280 nan 0.000 0.522 69 S N 1.741 117.060 115.700 -0.634 0.000 2.800 69 S HA 0.587 4.911 4.470 -0.243 0.000 0.266 69 S C 0.211 174.521 174.600 -0.483 0.000 1.029 69 S CA 0.023 58.011 58.200 -0.352 0.000 1.302 69 S CB 0.108 63.231 63.200 -0.128 0.000 1.212 69 S HN 1.323 nan 8.310 nan 0.000 0.683 70 G N -0.655 107.542 108.800 -1.006 0.000 2.345 70 G HA2 0.537 4.351 3.960 -0.243 0.000 0.310 70 G HA3 0.537 4.351 3.960 -0.243 0.000 0.310 70 G C 0.045 174.682 174.900 -0.440 0.000 1.476 70 G CA 0.104 44.865 45.100 -0.564 0.000 0.978 70 G HN 1.661 nan 8.290 nan 0.000 0.656 71 G N -0.619 108.147 108.800 -0.057 0.000 2.499 71 G HA2 0.239 4.054 3.960 -0.243 0.000 0.232 71 G HA3 0.239 4.054 3.960 -0.243 0.000 0.232 71 G C 0.663 175.715 174.900 0.254 0.000 1.251 71 G CA 0.699 45.842 45.100 0.073 0.000 0.917 71 G HN 2.239 nan 8.290 nan 0.000 0.580 72 S N 2.402 118.220 115.700 0.195 0.000 2.498 72 S HA 0.463 4.788 4.470 -0.243 0.000 0.281 72 S C 0.101 174.828 174.600 0.211 0.000 1.265 72 S CA -0.020 58.286 58.200 0.177 0.000 1.071 72 S CB 0.960 64.217 63.200 0.096 0.000 0.894 72 S HN 0.571 nan 8.310 nan 0.000 0.491 73 P HA 0.188 nan 4.420 nan 0.000 0.221 73 P C 0.982 178.168 177.300 -0.191 0.000 1.155 73 P CA 1.018 63.930 63.100 -0.314 0.000 0.812 73 P CB -0.443 31.063 31.700 -0.323 0.000 0.801 74 G N 0.073 108.848 108.800 -0.042 0.000 2.568 74 G HA2 -0.084 3.731 3.960 -0.243 0.000 0.222 74 G HA3 -0.084 3.731 3.960 -0.243 0.000 0.222 74 G C 0.810 175.739 174.900 0.049 0.000 1.321 74 G CA 0.083 45.189 45.100 0.009 0.000 0.893 74 G HN 0.394 nan 8.290 nan 0.000 0.569 75 A N -0.904 121.974 122.820 0.096 0.000 2.115 75 A HA 0.435 4.609 4.320 -0.243 0.000 0.211 75 A C 0.677 178.390 177.584 0.214 0.000 1.169 75 A CA 1.599 53.752 52.037 0.192 0.000 0.787 75 A CB 0.066 19.167 19.000 0.169 0.000 0.858 75 A HN 0.698 nan 8.150 nan 0.000 0.474 76 D N 1.041 121.512 120.400 0.119 0.000 2.177 76 D HA 0.515 5.009 4.640 -0.243 0.000 0.247 76 D C -0.317 175.940 176.300 -0.073 0.000 1.063 76 D CA -0.080 53.956 54.000 0.061 0.000 0.867 76 D CB 1.019 41.884 40.800 0.108 0.000 1.168 76 D HN 0.020 nan 8.370 nan 0.000 0.445 77 R N 0.644 121.082 120.500 -0.103 0.000 2.628 77 R HA 0.437 4.631 4.340 -0.243 0.000 0.288 77 R C -0.660 175.501 176.300 -0.232 0.000 0.980 77 R CA -0.977 55.014 56.100 -0.182 0.000 0.891 77 R CB 1.807 32.017 30.300 -0.150 0.000 1.188 77 R HN 0.331 nan 8.270 nan 0.000 0.450 78 V N -0.268 119.544 119.914 -0.169 0.000 2.481 78 V HA 0.607 4.581 4.120 -0.243 0.000 0.286 78 V C 0.240 176.287 176.094 -0.077 0.000 1.042 78 V CA -0.858 61.349 62.300 -0.155 0.000 0.928 78 V CB 1.685 33.465 31.823 -0.071 0.000 0.986 78 V HN 0.336 nan 8.190 nan 0.000 0.462 79 V N 6.242 126.023 119.914 -0.223 0.000 2.417 79 V HA 0.645 4.619 4.120 -0.243 0.000 0.291 79 V C -0.180 175.780 176.094 -0.223 0.000 1.024 79 V CA -0.282 61.808 62.300 -0.349 0.000 0.861 79 V CB 0.929 32.343 31.823 -0.681 0.000 0.985 79 V HN 0.934 nan 8.190 nan 0.000 0.436 80 F N 3.299 123.160 119.950 -0.149 0.000 2.661 80 F HA 0.864 5.184 4.527 -0.346 0.000 0.347 80 F C -0.019 175.796 175.800 0.026 0.000 1.086 80 F CA -1.118 56.834 58.000 -0.080 0.000 1.016 80 F CB 1.030 40.007 39.000 -0.038 0.000 1.368 80 F HN 0.477 nan 8.300 nan 0.000 0.505 81 N N -0.410 118.416 118.700 0.211 0.000 3.178 81 N HA 0.266 4.860 4.740 -0.243 0.000 0.352 81 N C 0.229 175.993 175.510 0.424 0.000 1.423 81 N CA -0.278 52.853 53.050 0.135 0.000 0.698 81 N CB 0.039 38.543 38.487 0.028 0.000 1.400 81 N HN 0.697 nan 8.380 nan 0.000 0.586 82 E N -1.007 119.399 120.200 0.345 0.000 2.385 82 E HA 0.159 4.363 4.350 -0.243 0.000 0.194 82 E C 0.495 177.352 176.600 0.428 0.000 1.013 82 E CA 0.774 57.476 56.400 0.504 0.000 0.866 82 E CB -0.370 29.544 29.700 0.356 0.000 0.832 82 E HN 0.641 nan 8.360 nan 0.000 0.500 83 N N 0.424 119.250 118.700 0.210 0.000 2.392 83 N HA 0.040 4.634 4.740 -0.243 0.000 0.177 83 N C -0.471 174.946 175.510 -0.156 0.000 1.066 83 N CA 0.408 53.498 53.050 0.068 0.000 0.895 83 N CB 0.102 38.608 38.487 0.031 0.000 0.988 83 N HN 0.103 nan 8.380 nan 0.000 0.457 84 N N 0.899 119.423 118.700 -0.293 0.000 2.765 84 N HA -0.179 4.415 4.740 -0.243 0.000 0.254 84 N C -1.525 173.829 175.510 -0.259 0.000 1.094 84 N CA 0.174 52.867 53.050 -0.595 0.000 0.680 84 N CB -0.722 36.972 38.487 -1.321 0.000 0.902 84 N HN 0.369 nan 8.380 nan 0.000 0.557 85 Q N 1.079 120.824 119.800 -0.091 0.000 2.356 85 Q HA 0.457 4.651 4.340 -0.243 0.000 0.270 85 Q C -0.672 175.321 176.000 -0.012 0.000 1.058 85 Q CA -0.820 54.956 55.803 -0.046 0.000 0.802 85 Q CB 2.408 31.139 28.738 -0.013 0.000 1.303 85 Q HN 0.323 nan 8.270 nan 0.000 0.444 86 L N 1.607 122.808 121.223 -0.037 0.000 2.331 86 L HA 0.353 4.547 4.340 -0.243 0.000 0.278 86 L C 0.363 177.164 176.870 -0.116 0.000 1.106 86 L CA 0.603 55.402 54.840 -0.068 0.000 0.824 86 L CB 1.005 43.024 42.059 -0.066 0.000 1.142 86 L HN 0.900 nan 8.230 nan 0.000 0.443 87 A N 3.479 126.132 122.820 -0.278 0.000 1.924 87 A HA 0.680 4.854 4.320 -0.243 0.000 0.211 87 A C 0.866 178.166 177.584 -0.472 0.000 1.198 87 A CA 0.827 52.536 52.037 -0.547 0.000 0.657 87 A CB -0.432 17.819 19.000 -1.247 0.000 0.852 87 A HN 1.010 nan 8.150 nan 0.000 0.454 88 G N -2.510 106.014 108.800 -0.459 0.000 2.328 88 G HA2 0.430 4.245 3.960 -0.243 0.000 0.299 88 G HA3 0.430 4.245 3.960 -0.243 0.000 0.299 88 G C -1.725 172.967 174.900 -0.346 0.000 1.435 88 G CA -0.099 44.853 45.100 -0.246 0.000 0.865 88 G HN 0.588 nan 8.290 nan 0.000 0.601 89 V N 1.301 121.016 119.914 -0.332 0.000 2.384 89 V HA 0.666 4.641 4.120 -0.243 0.000 0.287 89 V C 0.558 176.501 176.094 -0.252 0.000 1.020 89 V CA -0.516 61.562 62.300 -0.370 0.000 0.850 89 V CB 0.761 32.242 31.823 -0.569 0.000 0.987 89 V HN 0.868 nan 8.190 nan 0.000 0.436 90 I N 1.681 122.079 120.570 -0.287 0.000 2.910 90 I HA 0.955 4.979 4.170 -0.243 0.000 0.310 90 I C -0.335 175.742 176.117 -0.066 0.000 1.043 90 I CA -0.469 60.663 61.300 -0.279 0.000 1.053 90 I CB 2.586 40.240 38.000 -0.577 0.000 1.242 90 I HN 0.534 nan 8.210 nan 0.000 0.452 91 T N -0.111 114.530 114.554 0.144 0.000 2.932 91 T HA 0.372 4.576 4.350 -0.243 0.000 0.318 91 T C 0.110 174.981 174.700 0.286 0.000 1.265 91 T CA -0.408 61.837 62.100 0.241 0.000 1.036 91 T CB 1.160 70.125 68.868 0.161 0.000 1.209 91 T HN 0.727 nan 8.240 nan 0.000 0.484 92 H N 1.763 120.960 119.070 0.212 0.000 2.548 92 H HA 0.140 4.559 4.556 -0.228 0.000 0.268 92 H C 0.675 176.026 175.328 0.038 0.000 0.975 92 H CA 0.541 56.587 56.048 -0.004 0.000 1.195 92 H CB 0.182 29.869 29.762 -0.126 0.000 1.397 92 H HN 0.455 nan 8.280 nan 0.000 0.572 93 T N 0.586 115.246 114.554 0.177 0.000 2.784 93 T HA 0.260 4.465 4.350 -0.243 0.000 0.291 93 T C 1.126 175.888 174.700 0.103 0.000 0.942 93 T CA 0.714 62.885 62.100 0.118 0.000 1.161 93 T CB 0.364 69.294 68.868 0.104 0.000 0.885 93 T HN 0.599 nan 8.240 nan 0.000 0.534 94 G N 2.284 111.133 108.800 0.082 0.000 2.136 94 G HA2 0.008 3.822 3.960 -0.243 0.000 0.242 94 G HA3 0.008 3.822 3.960 -0.243 0.000 0.242 94 G C 0.084 175.034 174.900 0.083 0.000 0.989 94 G CA -0.189 44.954 45.100 0.072 0.000 0.682 94 G HN 1.151 nan 8.290 nan 0.000 0.522 95 A N -0.047 122.830 122.820 0.094 0.000 2.365 95 A HA 0.848 5.023 4.320 -0.243 0.000 0.318 95 A C 0.464 178.091 177.584 0.071 0.000 1.091 95 A CA 0.452 52.549 52.037 0.100 0.000 0.763 95 A CB 1.179 20.264 19.000 0.142 0.000 1.248 95 A HN 1.665 nan 8.150 nan 0.000 0.442 96 S N 1.760 117.493 115.700 0.056 0.000 2.429 96 S HA 0.498 4.822 4.470 -0.243 0.000 0.292 96 S C 1.069 175.683 174.600 0.022 0.000 1.183 96 S CA 0.112 58.332 58.200 0.033 0.000 1.088 96 S CB -0.244 62.971 63.200 0.025 0.000 1.018 96 S HN 2.540 nan 8.310 nan 0.000 0.511 97 G N 3.781 112.583 108.800 0.003 0.000 2.536 97 G HA2 -0.301 3.513 3.960 -0.243 0.000 0.277 97 G HA3 -0.301 3.513 3.960 -0.243 0.000 0.277 97 G C 0.315 175.176 174.900 -0.064 0.000 1.155 97 G CA 0.044 45.128 45.100 -0.027 0.000 0.960 97 G HN 0.616 nan 8.290 nan 0.000 0.544 98 N N 2.656 121.318 118.700 -0.063 0.000 2.295 98 N HA 0.127 4.721 4.740 -0.243 0.000 0.221 98 N C 0.252 175.762 175.510 0.000 0.000 1.129 98 N CA 0.037 53.018 53.050 -0.115 0.000 0.836 98 N CB -0.231 38.198 38.487 -0.096 0.000 1.040 98 N HN 0.401 nan 8.380 nan 0.000 0.494 99 N N 0.028 118.755 118.700 0.045 0.000 2.458 99 N HA 0.325 4.920 4.740 -0.243 0.000 0.271 99 N C -0.602 174.907 175.510 -0.000 0.000 1.210 99 N CA 0.110 53.198 53.050 0.062 0.000 0.978 99 N CB 0.724 39.270 38.487 0.098 0.000 1.206 99 N HN -0.118 nan 8.380 nan 0.000 0.536 100 F N -0.459 119.576 119.950 0.141 0.000 2.577 100 F HA 0.496 4.915 4.527 -0.181 0.000 0.318 100 F C 0.112 176.086 175.800 0.289 0.000 1.065 100 F CA -0.870 57.211 58.000 0.135 0.000 0.929 100 F CB 1.560 40.667 39.000 0.179 0.000 1.237 100 F HN 0.085 nan 8.300 nan 0.000 0.468 101 V N -1.398 118.812 119.914 0.493 0.000 2.876 101 V HA 0.586 4.561 4.120 -0.243 0.000 0.312 101 V C -0.656 175.487 176.094 0.081 0.000 1.085 101 V CA -1.066 61.438 62.300 0.340 0.000 0.945 101 V CB 1.753 33.695 31.823 0.199 0.000 1.017 101 V HN 0.745 nan 8.190 nan 0.000 0.428 102 E N 1.160 121.274 120.200 -0.143 0.000 2.354 102 E HA 0.292 4.497 4.350 -0.243 0.000 0.269 102 E C -0.707 175.850 176.600 -0.071 0.000 1.036 102 E CA -0.433 55.788 56.400 -0.299 0.000 0.876 102 E CB 1.323 30.770 29.700 -0.422 0.000 1.009 102 E HN 0.860 nan 8.360 nan 0.000 0.416 103 c N 3.611 122.195 118.600 -0.027 0.000 2.627 103 c HA 0.097 4.521 4.570 -0.243 0.000 0.404 103 c C 1.323 175.482 174.090 0.114 0.000 1.340 103 c CA -0.566 55.812 56.329 0.082 0.000 1.758 103 c CB -1.073 41.523 42.510 0.144 0.000 2.501 103 c HN 0.697 nan 8.230 nan 0.000 0.588 104 T N 0.000 114.602 114.554 0.081 0.000 3.816 104 T HA 0.000 4.204 4.350 -0.243 0.000 0.228 104 T CA 0.000 62.126 62.100 0.043 0.000 1.349 104 T CB 0.000 68.883 68.868 0.026 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658