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 3nbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 2.107 122.507 120.400 0.000 0.000 2.380 2 D HA 0.296 4.953 4.640 0.029 0.000 0.230 2 D C 1.613 177.911 176.300 -0.003 0.000 1.154 2 D CA -0.378 53.621 54.000 -0.002 0.000 0.859 2 D CB 1.636 42.437 40.800 0.002 0.000 1.045 2 D HN 0.030 nan 8.370 nan 0.000 0.495 3 V N 4.313 124.219 119.914 -0.013 0.000 2.255 3 V HA -0.247 3.891 4.120 0.029 0.000 0.247 3 V C 2.367 178.457 176.094 -0.008 0.000 1.051 3 V CA 2.249 64.537 62.300 -0.019 0.000 1.018 3 V CB -0.505 31.298 31.823 -0.033 0.000 0.641 3 V HN 0.695 nan 8.190 nan 0.000 0.445 4 E N 0.075 120.273 120.200 -0.004 0.000 2.085 4 E HA -0.284 4.084 4.350 0.029 0.000 0.194 4 E C 2.246 178.855 176.600 0.014 0.000 0.994 4 E CA 1.664 58.066 56.400 0.004 0.000 0.801 4 E CB -0.088 29.613 29.700 0.003 0.000 0.743 4 E HN 0.593 nan 8.360 nan 0.000 0.453 5 K N -0.388 120.021 120.400 0.014 0.000 2.057 5 K HA -0.054 4.284 4.320 0.029 0.000 0.206 5 K C 2.226 178.847 176.600 0.034 0.000 1.050 5 K CA 0.988 57.288 56.287 0.021 0.000 0.935 5 K CB -0.268 32.242 32.500 0.016 0.000 0.715 5 K HN 0.242 nan 8.250 nan 0.000 0.439 6 G N 1.985 110.804 108.800 0.033 0.000 2.432 6 G HA2 -0.300 3.677 3.960 0.029 0.000 0.219 6 G HA3 -0.300 3.677 3.960 0.029 0.000 0.219 6 G C 1.431 176.382 174.900 0.085 0.000 1.135 6 G CA 0.881 46.012 45.100 0.052 0.000 0.767 6 G HN 0.261 nan 8.290 nan 0.000 0.550 7 K N 0.610 121.046 120.400 0.060 0.000 2.057 7 K HA -0.035 4.302 4.320 0.029 0.000 0.206 7 K C 2.353 179.028 176.600 0.125 0.000 1.050 7 K CA 1.427 57.764 56.287 0.083 0.000 0.935 7 K CB -0.208 32.314 32.500 0.036 0.000 0.715 7 K HN 0.277 nan 8.250 nan 0.000 0.439 8 K N 0.812 121.260 120.400 0.081 0.000 2.057 8 K HA -0.106 4.231 4.320 0.029 0.000 0.206 8 K C 2.048 178.691 176.600 0.071 0.000 1.050 8 K CA 1.454 57.781 56.287 0.067 0.000 0.935 8 K CB -0.102 32.422 32.500 0.041 0.000 0.715 8 K HN 0.178 nan 8.250 nan 0.000 0.439 9 I N 0.513 121.128 120.570 0.075 0.000 2.179 9 I HA -0.271 3.917 4.170 0.029 0.000 0.242 9 I C 2.273 178.431 176.117 0.068 0.000 1.088 9 I CA 1.162 62.497 61.300 0.059 0.000 1.357 9 I CB -0.335 37.701 38.000 0.059 0.000 1.051 9 I HN 0.158 nan 8.210 nan 0.000 0.409 10 F N 1.369 121.323 119.950 0.006 0.000 2.095 10 F HA -0.215 4.338 4.527 0.045 0.000 0.298 10 F C 2.383 178.194 175.800 0.020 0.000 1.104 10 F CA 1.630 59.637 58.000 0.011 0.000 1.232 10 F CB -0.323 38.682 39.000 0.009 0.000 0.987 10 F HN -0.240 nan 8.300 nan 0.000 0.475 11 V N 0.249 120.244 119.914 0.134 0.000 2.490 11 V HA -0.316 3.821 4.120 0.029 0.000 0.250 11 V C 2.103 178.168 176.094 -0.048 0.000 1.061 11 V CA 2.290 64.622 62.300 0.054 0.000 1.064 11 V CB -0.734 31.148 31.823 0.099 0.000 0.670 11 V HN 0.460 nan 8.190 nan 0.000 0.461 12 Q N -0.718 119.055 119.800 -0.045 0.000 2.204 12 Q HA 0.000 4.358 4.340 0.029 0.000 0.198 12 Q C 1.932 177.880 176.000 -0.086 0.000 0.946 12 Q CA 0.638 56.411 55.803 -0.050 0.000 0.859 12 Q CB 0.037 28.762 28.738 -0.022 0.000 0.946 12 Q HN 0.474 nan 8.270 nan 0.000 0.474 13 K N -0.695 119.632 120.400 -0.122 0.000 2.360 13 K HA 0.181 4.518 4.320 0.029 0.000 0.196 13 K C 1.340 177.819 176.600 -0.202 0.000 1.049 13 K CA 0.379 56.590 56.287 -0.127 0.000 1.049 13 K CB 0.957 33.407 32.500 -0.085 0.000 0.881 13 K HN 0.206 nan 8.250 nan 0.000 0.542 14 C N -0.472 118.581 119.300 -0.412 0.000 3.054 14 C HA 0.323 4.801 4.460 0.029 0.000 0.527 14 C C 2.506 177.132 174.990 -0.607 0.000 1.347 14 C CA 0.069 58.752 59.018 -0.559 0.000 2.453 14 C CB -0.135 27.034 27.740 -0.951 0.000 3.406 14 C HN 0.373 nan 8.230 nan 0.000 0.562 15 A N 2.311 124.687 122.820 -0.740 0.000 2.084 15 A HA -0.243 4.094 4.320 0.029 0.000 0.221 15 A C 2.244 179.762 177.584 -0.110 0.000 1.161 15 A CA 2.151 54.013 52.037 -0.292 0.000 0.653 15 A CB -0.466 18.484 19.000 -0.083 0.000 0.802 15 A HN 0.789 nan 8.150 nan 0.000 0.457 16 Q N -0.878 118.844 119.800 -0.130 0.000 2.224 16 Q HA -0.128 4.229 4.340 0.029 0.000 0.203 16 Q C 1.870 177.819 176.000 -0.085 0.000 0.970 16 Q CA 1.917 57.674 55.803 -0.076 0.000 0.865 16 Q CB -0.888 27.810 28.738 -0.066 0.000 0.922 16 Q HN 0.663 nan 8.270 nan 0.000 0.445 17 C N -0.332 118.881 119.300 -0.145 0.000 3.270 17 C HA 0.319 4.796 4.460 0.029 0.000 0.369 17 C C 0.700 175.468 174.990 -0.369 0.000 1.326 17 C CA -0.441 58.422 59.018 -0.259 0.000 1.846 17 C CB -0.103 27.416 27.740 -0.368 0.000 2.534 17 C HN 0.432 nan 8.230 nan 0.000 0.649 18 H N 0.936 120.000 119.070 -0.010 0.000 2.622 18 H HA 0.479 5.066 4.556 0.053 0.000 0.363 18 H C -0.310 175.152 175.328 0.225 0.000 1.151 18 H CA 0.343 56.447 56.048 0.093 0.000 1.184 18 H CB 1.863 31.716 29.762 0.153 0.000 1.643 18 H HN 0.259 nan 8.280 nan 0.000 0.531 19 T N -1.448 113.301 114.554 0.324 0.000 2.885 19 T HA 0.378 4.746 4.350 0.029 0.000 0.285 19 T C 1.049 175.866 174.700 0.196 0.000 1.019 19 T CA -0.678 61.571 62.100 0.248 0.000 1.010 19 T CB 1.448 70.397 68.868 0.134 0.000 1.022 19 T HN 0.378 nan 8.240 nan 0.000 0.466 20 V N -1.807 118.162 119.914 0.091 0.000 3.635 20 V HA 0.377 4.515 4.120 0.029 0.000 0.266 20 V C 0.341 176.496 176.094 0.102 0.000 1.316 20 V CA -0.187 62.116 62.300 0.005 0.000 1.060 20 V CB -0.749 30.924 31.823 -0.250 0.000 0.820 20 V HN 0.751 nan 8.190 nan 0.000 0.447 21 E N 2.338 122.581 120.200 0.072 0.000 2.413 21 E HA 0.252 4.620 4.350 0.029 0.000 0.263 21 E C 0.060 176.638 176.600 -0.037 0.000 1.015 21 E CA 0.179 56.613 56.400 0.057 0.000 0.916 21 E CB 0.360 30.064 29.700 0.006 0.000 0.947 21 E HN 0.407 nan 8.360 nan 0.000 0.440 22 K N 1.306 121.523 120.400 -0.305 0.000 2.451 22 K HA 0.193 4.530 4.320 0.029 0.000 0.280 22 K C 0.905 177.321 176.600 -0.306 0.000 1.020 22 K CA 1.148 56.962 56.287 -0.789 0.000 1.008 22 K CB -0.059 31.868 32.500 -0.955 0.000 0.917 22 K HN 0.602 nan 8.250 nan 0.000 0.478 23 G N 2.356 111.023 108.800 -0.222 0.000 2.179 23 G HA2 -0.234 3.744 3.960 0.029 0.000 0.260 23 G HA3 -0.234 3.744 3.960 0.029 0.000 0.260 23 G C 0.537 175.375 174.900 -0.103 0.000 0.977 23 G CA 0.047 45.068 45.100 -0.133 0.000 0.641 23 G HN 1.026 nan 8.290 nan 0.000 0.533 24 G N 0.115 108.866 108.800 -0.082 0.000 2.391 24 G HA2 0.402 4.380 3.960 0.029 0.000 0.234 24 G HA3 0.402 4.380 3.960 0.029 0.000 0.234 24 G C 0.293 175.147 174.900 -0.078 0.000 1.284 24 G CA 0.719 45.795 45.100 -0.040 0.000 0.873 24 G HN 0.517 nan 8.290 nan 0.000 0.549 25 K N 0.379 120.748 120.400 -0.052 0.000 2.258 25 K HA 0.187 4.524 4.320 0.029 0.000 0.264 25 K C 0.422 177.009 176.600 -0.021 0.000 1.007 25 K CA -0.225 56.019 56.287 -0.073 0.000 0.941 25 K CB 0.283 32.775 32.500 -0.013 0.000 0.966 25 K HN 0.548 nan 8.250 nan 0.000 0.480 26 H N 2.612 121.707 119.070 0.042 0.000 2.582 26 H HA 0.280 4.854 4.556 0.029 0.000 0.345 26 H C 0.232 175.583 175.328 0.039 0.000 1.104 26 H CA 0.031 56.101 56.048 0.036 0.000 1.390 26 H CB 1.061 30.893 29.762 0.117 0.000 1.461 26 H HN 0.435 nan 8.280 nan 0.000 0.551 27 K N 0.724 121.203 120.400 0.133 0.000 1.828 27 K HA 0.210 4.548 4.320 0.029 0.000 0.268 27 K C 1.539 178.178 176.600 0.064 0.000 0.973 27 K CA -0.556 55.770 56.287 0.065 0.000 1.093 27 K CB -0.097 32.404 32.500 0.002 0.000 2.798 27 K HN 0.358 nan 8.250 nan 0.000 1.015 28 T N 1.073 115.624 114.554 -0.004 0.000 2.737 28 T HA -0.093 4.274 4.350 0.029 0.000 0.269 28 T C 0.964 175.679 174.700 0.025 0.000 1.040 28 T CA 1.596 63.705 62.100 0.014 0.000 1.142 28 T CB -0.243 68.602 68.868 -0.038 0.000 0.861 28 T HN 0.577 nan 8.240 nan 0.000 0.456 29 G N 1.439 110.091 108.800 -0.246 0.000 2.597 29 G HA2 0.598 4.575 3.960 0.029 0.000 0.317 29 G HA3 0.598 4.575 3.960 0.029 0.000 0.317 29 G C -2.982 171.534 174.900 -0.639 0.000 1.230 29 G CA -1.605 43.172 45.100 -0.538 0.000 0.996 29 G HN -0.013 nan 8.290 nan 0.000 0.490 30 P HA 0.103 nan 4.420 nan 0.000 0.281 30 P C -0.416 176.926 177.300 0.071 0.000 1.249 30 P CA -0.711 61.950 63.100 -0.732 0.000 0.810 30 P CB 1.342 32.318 31.700 -1.207 0.000 1.008 31 N N 2.114 121.034 118.700 0.367 0.000 2.407 31 N HA -0.019 4.738 4.740 0.029 0.000 0.250 31 N C 0.460 176.073 175.510 0.171 0.000 1.236 31 N CA 0.278 53.469 53.050 0.235 0.000 0.879 31 N CB 0.315 38.881 38.487 0.132 0.000 1.088 31 N HN 0.369 nan 8.380 nan 0.000 0.450 32 L N 1.946 123.245 121.223 0.127 0.000 2.693 32 L HA 0.110 4.467 4.340 0.029 0.000 0.235 32 L C 1.204 178.111 176.870 0.063 0.000 1.127 32 L CA -0.335 54.531 54.840 0.043 0.000 0.914 32 L CB -0.468 41.561 42.059 -0.051 0.000 1.193 32 L HN 0.587 nan 8.230 nan 0.000 0.502 33 H N 1.431 120.518 119.070 0.029 0.000 2.972 33 H HA -0.004 4.569 4.556 0.027 0.000 0.343 33 H C 1.024 176.387 175.328 0.058 0.000 1.054 33 H CA 1.532 57.595 56.048 0.025 0.000 1.412 33 H CB 1.041 30.810 29.762 0.011 0.000 1.385 33 H HN 0.347 nan 8.280 nan 0.000 0.600 34 G N 4.411 113.074 108.800 -0.228 0.000 2.179 34 G HA2 -0.310 3.668 3.960 0.029 0.000 0.257 34 G HA3 -0.310 3.668 3.960 0.029 0.000 0.257 34 G C 1.123 176.077 174.900 0.091 0.000 1.010 34 G CA 0.585 45.681 45.100 -0.006 0.000 0.736 34 G HN 0.616 nan 8.290 nan 0.000 0.513 35 L N -0.646 120.639 121.223 0.104 0.000 2.083 35 L HA 0.352 4.709 4.340 0.029 0.000 0.209 35 L C 1.353 178.305 176.870 0.137 0.000 1.083 35 L CA 1.225 56.129 54.840 0.107 0.000 0.752 35 L CB -0.297 41.764 42.059 0.003 0.000 0.899 35 L HN 0.177 nan 8.230 nan 0.000 0.433 36 F N 0.915 120.868 119.950 0.006 0.000 2.494 36 F HA 0.455 4.999 4.527 0.029 0.000 0.369 36 F C 1.541 177.366 175.800 0.041 0.000 1.098 36 F CA 0.340 58.362 58.000 0.036 0.000 1.154 36 F CB 0.174 39.171 39.000 -0.005 0.000 1.103 36 F HN 0.211 nan 8.300 nan 0.000 0.549 37 G N 2.617 111.499 108.800 0.137 0.000 2.201 37 G HA2 -0.250 3.727 3.960 0.029 0.000 0.212 37 G HA3 -0.250 3.727 3.960 0.029 0.000 0.212 37 G C 0.338 175.276 174.900 0.064 0.000 0.994 37 G CA -0.415 44.740 45.100 0.091 0.000 0.644 37 G HN 0.635 nan 8.290 nan 0.000 0.508 38 R N 1.087 121.641 120.500 0.091 0.000 2.428 38 R HA 0.617 4.975 4.340 0.029 0.000 0.294 38 R C 0.379 176.700 176.300 0.035 0.000 1.000 38 R CA -0.602 55.548 56.100 0.085 0.000 0.960 38 R CB 0.525 30.906 30.300 0.135 0.000 1.076 38 R HN 0.210 nan 8.270 nan 0.000 0.475 39 K N 1.233 121.610 120.400 -0.038 0.000 2.168 39 K HA 0.119 4.456 4.320 0.029 0.000 0.258 39 K C -0.116 176.377 176.600 -0.179 0.000 1.010 39 K CA -0.319 55.867 56.287 -0.169 0.000 0.929 39 K CB 0.799 33.215 32.500 -0.141 0.000 0.998 39 K HN 0.693 nan 8.250 nan 0.000 0.479 40 T N -1.349 112.972 114.554 -0.389 0.000 2.937 40 T HA 0.160 4.528 4.350 0.029 0.000 0.316 40 T C 0.973 175.497 174.700 -0.294 0.000 1.079 40 T CA -0.088 61.848 62.100 -0.273 0.000 1.131 40 T CB 0.394 69.022 68.868 -0.401 0.000 1.000 40 T HN 0.828 nan 8.240 nan 0.000 0.549 41 G N 2.258 110.748 108.800 -0.516 0.000 2.371 41 G HA2 -0.191 3.787 3.960 0.029 0.000 0.299 41 G HA3 -0.191 3.787 3.960 0.029 0.000 0.299 41 G C 0.443 174.984 174.900 -0.599 0.000 1.014 41 G CA 0.225 44.487 45.100 -1.398 0.000 1.097 41 G HN 0.748 nan 8.290 nan 0.000 0.512 42 Q N -1.354 118.364 119.800 -0.138 0.000 2.164 42 Q HA 0.386 4.744 4.340 0.029 0.000 0.226 42 Q C 1.381 177.527 176.000 0.244 0.000 0.813 42 Q CA 0.542 56.391 55.803 0.078 0.000 0.978 42 Q CB 0.812 29.577 28.738 0.045 0.000 1.149 42 Q HN 1.105 nan 8.270 nan 0.000 0.489 43 A N 3.545 126.607 122.820 0.403 0.000 2.505 43 A HA 0.296 4.634 4.320 0.029 0.000 0.271 43 A C -2.115 175.691 177.584 0.369 0.000 1.112 43 A CA -0.687 51.574 52.037 0.374 0.000 0.781 43 A CB -0.441 18.764 19.000 0.342 0.000 1.059 43 A HN -0.066 nan 8.150 nan 0.000 0.508 44 P HA 0.214 nan 4.420 nan 0.000 0.264 44 P C 1.201 178.709 177.300 0.346 0.000 1.183 44 P CA 1.750 65.007 63.100 0.262 0.000 0.763 44 P CB 0.623 32.438 31.700 0.191 0.000 0.807 45 G N 1.376 110.322 108.800 0.243 0.000 2.205 45 G HA2 -0.280 3.697 3.960 0.029 0.000 0.261 45 G HA3 -0.280 3.697 3.960 0.029 0.000 0.261 45 G C -0.075 174.920 174.900 0.157 0.000 0.980 45 G CA -0.314 44.927 45.100 0.234 0.000 0.632 45 G HN 0.527 nan 8.290 nan 0.000 0.533 46 F N 2.176 122.030 119.950 -0.161 0.000 2.422 46 F HA 0.675 5.202 4.527 0.001 0.000 0.333 46 F C 0.385 176.009 175.800 -0.293 0.000 1.095 46 F CA -0.325 57.415 58.000 -0.433 0.000 1.038 46 F CB 1.895 40.367 39.000 -0.880 0.000 1.156 46 F HN -0.066 nan 8.300 nan 0.000 0.483 47 T N 6.078 119.908 114.554 -1.207 0.000 2.832 47 T HA 0.283 4.651 4.350 0.029 0.000 0.313 47 T C -0.733 173.447 174.700 -0.867 0.000 1.035 47 T CA -0.002 61.649 62.100 -0.747 0.000 0.950 47 T CB -0.526 68.046 68.868 -0.493 0.000 0.984 47 T HN 0.331 nan 8.240 nan 0.000 0.486 48 Y N 1.787 121.937 120.300 -0.251 0.000 2.334 48 Y HA 0.404 4.975 4.550 0.035 0.000 0.325 48 Y C 1.753 177.634 175.900 -0.032 0.000 1.308 48 Y CA -0.829 57.273 58.100 0.003 0.000 1.389 48 Y CB 0.561 39.109 38.460 0.146 0.000 1.328 48 Y HN 0.519 nan 8.280 nan 0.000 0.532 49 T N -2.731 111.949 114.554 0.210 0.000 2.849 49 T HA 0.095 4.463 4.350 0.029 0.000 0.284 49 T C 0.621 175.379 174.700 0.096 0.000 1.004 49 T CA -0.711 61.450 62.100 0.102 0.000 1.021 49 T CB 0.780 69.703 68.868 0.092 0.000 1.013 49 T HN 0.566 nan 8.240 nan 0.000 0.527 50 D N 0.686 121.114 120.400 0.047 0.000 2.178 50 D HA -0.074 4.583 4.640 0.029 0.000 0.201 50 D C 2.292 178.599 176.300 0.012 0.000 0.980 50 D CA 1.458 55.472 54.000 0.023 0.000 0.842 50 D CB -0.520 40.284 40.800 0.007 0.000 0.948 50 D HN 0.739 nan 8.370 nan 0.000 0.472 51 A N 1.084 123.919 122.820 0.025 0.000 1.877 51 A HA -0.234 4.104 4.320 0.029 0.000 0.216 51 A C 2.040 179.627 177.584 0.004 0.000 1.186 51 A CA 1.824 53.868 52.037 0.011 0.000 0.620 51 A CB -0.928 18.093 19.000 0.034 0.000 0.822 51 A HN 0.263 nan 8.150 nan 0.000 0.443 52 N N -1.013 117.725 118.700 0.064 0.000 2.270 52 N HA -0.128 4.630 4.740 0.029 0.000 0.181 52 N C 1.844 177.294 175.510 -0.099 0.000 1.016 52 N CA 1.156 54.238 53.050 0.054 0.000 0.870 52 N CB -0.122 38.520 38.487 0.259 0.000 0.979 52 N HN 0.520 nan 8.380 nan 0.000 0.431 53 K N 0.191 120.556 120.400 -0.059 0.000 2.148 53 K HA -0.031 4.307 4.320 0.029 0.000 0.204 53 K C 0.403 176.931 176.600 -0.121 0.000 1.050 53 K CA 1.044 57.261 56.287 -0.116 0.000 0.942 53 K CB 0.186 32.675 32.500 -0.017 0.000 0.724 53 K HN 0.270 nan 8.250 nan 0.000 0.446 54 N N 0.640 119.282 118.700 -0.096 0.000 2.205 54 N HA -0.047 4.710 4.740 0.029 0.000 0.201 54 N C 0.966 176.392 175.510 -0.140 0.000 1.128 54 N CA 0.138 53.126 53.050 -0.104 0.000 0.867 54 N CB 0.597 39.041 38.487 -0.072 0.000 0.996 54 N HN 0.069 nan 8.380 nan 0.000 0.503 55 K N 1.801 122.096 120.400 -0.174 0.000 2.107 55 K HA -0.156 4.181 4.320 0.029 0.000 0.211 55 K C 0.979 177.426 176.600 -0.255 0.000 1.049 55 K CA 1.762 57.903 56.287 -0.243 0.000 0.927 55 K CB -0.762 31.547 32.500 -0.319 0.000 0.714 55 K HN 0.253 nan 8.250 nan 0.000 0.452 56 G N 0.104 108.756 108.800 -0.247 0.000 2.225 56 G HA2 -0.227 3.751 3.960 0.029 0.000 0.264 56 G HA3 -0.227 3.751 3.960 0.029 0.000 0.264 56 G C -0.051 174.700 174.900 -0.249 0.000 1.060 56 G CA 0.464 45.434 45.100 -0.216 0.000 0.833 56 G HN 0.613 nan 8.290 nan 0.000 0.498 57 I N -3.793 116.564 120.570 -0.356 0.000 3.108 57 I HA 0.934 5.122 4.170 0.029 0.000 0.312 57 I C -0.025 175.818 176.117 -0.457 0.000 1.095 57 I CA -1.531 59.550 61.300 -0.365 0.000 1.000 57 I CB 1.765 39.539 38.000 -0.377 0.000 1.229 57 I HN -0.039 nan 8.210 nan 0.000 0.454 58 T N 2.187 116.530 114.554 -0.351 0.000 2.771 58 T HA 0.377 4.744 4.350 0.029 0.000 0.281 58 T C -1.043 173.489 174.700 -0.280 0.000 0.982 58 T CA 0.096 62.020 62.100 -0.293 0.000 0.978 58 T CB 0.304 69.092 68.868 -0.134 0.000 0.930 58 T HN 0.490 nan 8.240 nan 0.000 0.447 59 W N 4.670 125.876 121.300 -0.156 0.000 2.303 59 W HA 0.382 5.061 4.660 0.032 0.000 0.318 59 W C 0.944 177.229 176.519 -0.390 0.000 1.362 59 W CA -0.443 56.740 57.345 -0.270 0.000 1.234 59 W CB 0.477 29.754 29.460 -0.305 0.000 1.248 59 W HN 0.579 nan 8.180 nan 0.000 0.546 60 K N 0.481 120.800 120.400 -0.135 0.000 2.672 60 K HA 0.216 4.553 4.320 0.029 0.000 0.295 60 K C 0.116 176.625 176.600 -0.152 0.000 1.042 60 K CA -0.909 55.203 56.287 -0.291 0.000 0.869 60 K CB 0.950 33.438 32.500 -0.019 0.000 1.541 60 K HN 0.225 nan 8.250 nan 0.000 0.396 61 E N 1.427 121.663 120.200 0.060 0.000 2.095 61 E HA -0.336 4.031 4.350 0.029 0.000 0.212 61 E C 1.626 178.255 176.600 0.049 0.000 1.044 61 E CA 2.897 59.370 56.400 0.122 0.000 0.857 61 E CB -0.306 29.494 29.700 0.167 0.000 0.764 61 E HN 0.720 nan 8.360 nan 0.000 0.462 62 E N 0.098 120.319 120.200 0.036 0.000 2.038 62 E HA -0.228 4.139 4.350 0.029 0.000 0.195 62 E C 2.144 178.736 176.600 -0.013 0.000 1.000 62 E CA 1.920 58.328 56.400 0.014 0.000 0.803 62 E CB -0.777 28.931 29.700 0.013 0.000 0.750 62 E HN 0.392 nan 8.360 nan 0.000 0.448 63 T N 0.365 114.918 114.554 -0.002 0.000 2.746 63 T HA -0.117 4.250 4.350 0.029 0.000 0.267 63 T C 2.125 176.853 174.700 0.047 0.000 1.039 63 T CA 1.237 63.319 62.100 -0.029 0.000 1.142 63 T CB -0.570 68.306 68.868 0.014 0.000 0.866 63 T HN 0.108 nan 8.240 nan 0.000 0.444 64 L N -0.381 120.926 121.223 0.140 0.000 2.083 64 L HA -0.029 4.328 4.340 0.029 0.000 0.209 64 L C 3.064 179.960 176.870 0.045 0.000 1.083 64 L CA 1.000 55.900 54.840 0.099 0.000 0.752 64 L CB -0.586 41.443 42.059 -0.050 0.000 0.899 64 L HN 0.216 nan 8.230 nan 0.000 0.433 65 M N -0.647 118.956 119.600 0.005 0.000 2.117 65 M HA -0.234 4.263 4.480 0.029 0.000 0.262 65 M C 2.185 178.456 176.300 -0.049 0.000 1.065 65 M CA 1.678 56.971 55.300 -0.012 0.000 1.114 65 M CB -0.892 31.705 32.600 -0.004 0.000 1.361 65 M HN 0.309 nan 8.290 nan 0.000 0.408 66 E N -0.864 119.268 120.200 -0.114 0.000 2.028 66 E HA -0.220 4.148 4.350 0.029 0.000 0.190 66 E C 2.064 178.556 176.600 -0.180 0.000 0.984 66 E CA 0.985 57.282 56.400 -0.172 0.000 0.800 66 E CB -0.199 29.330 29.700 -0.285 0.000 0.758 66 E HN 0.421 nan 8.360 nan 0.000 0.448 67 Y N 1.592 121.631 120.300 -0.435 0.000 2.081 67 Y HA -0.248 4.315 4.550 0.021 0.000 0.280 67 Y C 2.028 177.914 175.900 -0.023 0.000 1.163 67 Y CA 1.824 59.830 58.100 -0.158 0.000 1.135 67 Y CB -0.513 38.012 38.460 0.109 0.000 0.970 67 Y HN 0.026 nan 8.280 nan 0.000 0.498 68 L N 0.323 121.466 121.223 -0.133 0.000 2.187 68 L HA -0.221 4.136 4.340 0.029 0.000 0.213 68 L C 2.567 179.328 176.870 -0.181 0.000 1.100 68 L CA 1.768 56.472 54.840 -0.227 0.000 0.765 68 L CB -0.596 41.419 42.059 -0.073 0.000 0.904 68 L HN 0.392 nan 8.230 nan 0.000 0.437 69 E N 0.173 120.303 120.200 -0.116 0.000 2.150 69 E HA -0.181 4.187 4.350 0.029 0.000 0.193 69 E C 0.426 176.975 176.600 -0.085 0.000 0.985 69 E CA 0.651 57.004 56.400 -0.077 0.000 0.814 69 E CB 0.373 30.046 29.700 -0.044 0.000 0.752 69 E HN 0.256 nan 8.360 nan 0.000 0.466 70 N N -1.054 117.581 118.700 -0.109 0.000 2.932 70 N HA 0.098 4.856 4.740 0.029 0.000 0.242 70 N C -2.562 172.893 175.510 -0.091 0.000 1.351 70 N CA -1.059 51.942 53.050 -0.082 0.000 0.785 70 N CB 1.335 39.814 38.487 -0.012 0.000 1.501 70 N HN -0.212 nan 8.380 nan 0.000 0.584 71 P HA -0.187 nan 4.420 nan 0.000 0.214 71 P C 1.287 178.658 177.300 0.119 0.000 1.163 71 P CA 1.589 64.546 63.100 -0.237 0.000 0.889 71 P CB 0.477 31.996 31.700 -0.301 0.000 0.790 72 K N 0.709 121.151 120.400 0.070 0.000 2.063 72 K HA -0.194 4.144 4.320 0.029 0.000 0.208 72 K C 2.053 178.716 176.600 0.105 0.000 1.048 72 K CA 1.829 58.171 56.287 0.090 0.000 0.928 72 K CB -0.796 31.733 32.500 0.048 0.000 0.713 72 K HN -0.093 nan 8.250 nan 0.000 0.442 73 K N -1.183 119.279 120.400 0.103 0.000 2.026 73 K HA -0.201 4.137 4.320 0.029 0.000 0.208 73 K C 2.137 178.847 176.600 0.184 0.000 1.048 73 K CA 1.591 57.947 56.287 0.115 0.000 0.929 73 K CB -0.377 32.181 32.500 0.098 0.000 0.713 73 K HN 0.254 nan 8.250 nan 0.000 0.439 74 Y N 0.529 120.899 120.300 0.116 0.000 2.314 74 Y HA 0.092 4.657 4.550 0.024 0.000 0.293 74 Y C 0.477 176.473 175.900 0.160 0.000 1.129 74 Y CA 0.928 59.126 58.100 0.164 0.000 1.201 74 Y CB 0.492 39.132 38.460 0.301 0.000 0.999 74 Y HN -0.047 nan 8.280 nan 0.000 0.541 75 I N 2.077 122.762 120.570 0.191 0.000 2.862 75 I HA 0.251 4.438 4.170 0.029 0.000 0.285 75 I C -2.609 173.560 176.117 0.086 0.000 1.339 75 I CA -1.997 59.344 61.300 0.068 0.000 1.002 75 I CB 0.998 39.103 38.000 0.175 0.000 1.618 75 I HN -0.123 nan 8.210 nan 0.000 0.593 76 P HA 0.032 nan 4.420 nan 0.000 0.260 76 P C 1.016 178.336 177.300 0.035 0.000 1.185 76 P CA 1.075 64.197 63.100 0.037 0.000 0.763 76 P CB 0.535 32.243 31.700 0.014 0.000 0.776 77 G N 1.611 110.437 108.800 0.045 0.000 2.231 77 G HA2 -0.188 3.790 3.960 0.029 0.000 0.206 77 G HA3 -0.188 3.790 3.960 0.029 0.000 0.206 77 G C 0.395 175.333 174.900 0.063 0.000 0.996 77 G CA -0.016 45.108 45.100 0.040 0.000 0.645 77 G HN 0.707 nan 8.290 nan 0.000 0.498 78 T N 1.613 116.227 114.554 0.099 0.000 2.832 78 T HA 0.572 4.939 4.350 0.029 0.000 0.296 78 T C 0.061 174.821 174.700 0.100 0.000 0.968 78 T CA 1.023 63.208 62.100 0.141 0.000 1.107 78 T CB 0.461 69.474 68.868 0.241 0.000 0.916 78 T HN 0.922 nan 8.240 nan 0.000 0.517 79 K N 3.408 123.855 120.400 0.079 0.000 2.672 79 K HA 0.393 4.731 4.320 0.029 0.000 0.295 79 K C -1.526 175.070 176.600 -0.007 0.000 1.042 79 K CA -1.136 55.162 56.287 0.018 0.000 0.869 79 K CB 1.205 33.687 32.500 -0.030 0.000 1.541 79 K HN 0.492 nan 8.250 nan 0.000 0.396 80 M N 2.556 122.107 119.600 -0.081 0.000 2.205 80 M HA 0.413 4.910 4.480 0.029 0.000 0.344 80 M C -1.471 174.654 176.300 -0.291 0.000 1.085 80 M CA -0.769 54.460 55.300 -0.118 0.000 1.001 80 M CB 0.755 33.298 32.600 -0.096 0.000 1.626 80 M HN 0.639 nan 8.290 nan 0.000 0.442 81 I N 5.093 125.523 120.570 -0.233 0.000 2.336 81 I HA 0.247 4.434 4.170 0.029 0.000 0.292 81 I C -0.825 175.161 176.117 -0.219 0.000 0.991 81 I CA -0.729 60.391 61.300 -0.299 0.000 1.227 81 I CB 1.115 39.031 38.000 -0.139 0.000 1.366 81 I HN 0.513 nan 8.210 nan 0.000 0.466 82 F N 4.896 124.850 119.950 0.006 0.000 2.538 82 F HA 0.157 4.683 4.527 -0.002 0.000 0.382 82 F C 1.188 176.987 175.800 -0.002 0.000 1.069 82 F CA -0.553 57.448 58.000 0.003 0.000 1.138 82 F CB -0.355 38.648 39.000 0.004 0.000 1.068 82 F HN 0.475 nan 8.300 nan 0.000 0.556 83 A N 3.700 126.616 122.820 0.160 0.000 2.561 83 A HA 0.411 4.748 4.320 0.029 0.000 0.251 83 A C 0.990 178.620 177.584 0.078 0.000 1.062 83 A CA 0.234 52.320 52.037 0.082 0.000 0.761 83 A CB -0.589 18.445 19.000 0.057 0.000 0.986 83 A HN 0.938 nan 8.150 nan 0.000 0.510 84 G N 0.992 109.824 108.800 0.053 0.000 2.606 84 G HA2 0.482 4.459 3.960 0.029 0.000 0.252 84 G HA3 0.482 4.459 3.960 0.029 0.000 0.252 84 G C -0.207 174.710 174.900 0.029 0.000 1.206 84 G CA -0.620 44.506 45.100 0.043 0.000 0.861 84 G HN 0.736 nan 8.290 nan 0.000 0.561 85 I N 1.786 122.370 120.570 0.024 0.000 2.428 85 I HA 0.179 4.366 4.170 0.029 0.000 0.279 85 I C 0.655 176.780 176.117 0.013 0.000 1.040 85 I CA -0.747 60.564 61.300 0.017 0.000 1.171 85 I CB 1.853 39.863 38.000 0.017 0.000 1.312 85 I HN 0.381 nan 8.210 nan 0.000 0.470 86 K N 3.503 123.910 120.400 0.010 0.000 2.217 86 K HA 0.009 4.346 4.320 0.029 0.000 0.202 86 K C 0.811 177.415 176.600 0.007 0.000 1.051 86 K CA 0.675 56.967 56.287 0.008 0.000 0.952 86 K CB -0.023 32.480 32.500 0.005 0.000 0.736 86 K HN 0.402 nan 8.250 nan 0.000 0.453 87 K N 2.256 122.660 120.400 0.007 0.000 2.383 87 K HA -0.012 4.325 4.320 0.029 0.000 0.286 87 K C 1.124 177.729 176.600 0.007 0.000 1.051 87 K CA 0.092 56.383 56.287 0.006 0.000 0.974 87 K CB 0.715 33.218 32.500 0.005 0.000 0.968 87 K HN -0.107 nan 8.250 nan 0.000 0.475 88 K N 2.020 122.424 120.400 0.007 0.000 2.057 88 K HA -0.158 4.179 4.320 0.029 0.000 0.207 88 K C 1.550 178.155 176.600 0.008 0.000 1.049 88 K CA 2.195 58.486 56.287 0.007 0.000 0.931 88 K CB -0.015 32.489 32.500 0.006 0.000 0.714 88 K HN 0.814 nan 8.250 nan 0.000 0.440 89 T N -1.399 113.159 114.554 0.007 0.000 2.833 89 T HA -0.109 4.258 4.350 0.029 0.000 0.269 89 T C 1.561 176.267 174.700 0.010 0.000 1.054 89 T CA 1.299 63.403 62.100 0.008 0.000 1.135 89 T CB -0.205 68.666 68.868 0.006 0.000 0.869 89 T HN 0.360 nan 8.240 nan 0.000 0.466 90 E N 0.992 121.197 120.200 0.009 0.000 2.072 90 E HA -0.041 4.327 4.350 0.029 0.000 0.191 90 E C 2.658 179.267 176.600 0.015 0.000 0.985 90 E CA 0.713 57.118 56.400 0.010 0.000 0.801 90 E CB -0.122 29.582 29.700 0.007 0.000 0.750 90 E HN 0.486 nan 8.360 nan 0.000 0.452 91 R N 0.873 121.381 120.500 0.014 0.000 2.096 91 R HA -0.137 4.221 4.340 0.029 0.000 0.235 91 R C 2.155 178.467 176.300 0.020 0.000 1.127 91 R CA 1.265 57.375 56.100 0.017 0.000 0.968 91 R CB -0.052 30.256 30.300 0.013 0.000 0.861 91 R HN 0.239 nan 8.270 nan 0.000 0.440 92 E N 0.210 120.421 120.200 0.017 0.000 2.072 92 E HA -0.161 4.206 4.350 0.029 0.000 0.191 92 E C 1.399 178.016 176.600 0.027 0.000 0.985 92 E CA 1.114 57.525 56.400 0.018 0.000 0.801 92 E CB 0.019 29.728 29.700 0.014 0.000 0.750 92 E HN 0.312 nan 8.360 nan 0.000 0.452 93 D N 0.775 121.192 120.400 0.029 0.000 2.144 93 D HA -0.125 4.532 4.640 0.029 0.000 0.200 93 D C 1.967 178.308 176.300 0.068 0.000 0.978 93 D CA 0.530 54.554 54.000 0.040 0.000 0.833 93 D CB -0.190 40.625 40.800 0.025 0.000 0.961 93 D HN 0.062 nan 8.370 nan 0.000 0.470 94 L N 0.829 122.088 121.223 0.060 0.000 2.056 94 L HA -0.050 4.307 4.340 0.029 0.000 0.207 94 L C 2.012 178.945 176.870 0.104 0.000 1.078 94 L CA 1.321 56.215 54.840 0.091 0.000 0.749 94 L CB -0.414 41.679 42.059 0.057 0.000 0.901 94 L HN -0.030 nan 8.230 nan 0.000 0.433 95 I N -0.590 120.014 120.570 0.057 0.000 2.439 95 I HA -0.204 3.984 4.170 0.029 0.000 0.251 95 I C 2.526 178.657 176.117 0.024 0.000 1.139 95 I CA 0.904 62.222 61.300 0.030 0.000 1.438 95 I CB -0.605 37.403 38.000 0.014 0.000 1.085 95 I HN 0.335 nan 8.210 nan 0.000 0.427 96 A N 0.441 123.288 122.820 0.044 0.000 1.898 96 A HA -0.276 4.061 4.320 0.029 0.000 0.216 96 A C 2.295 179.908 177.584 0.049 0.000 1.181 96 A CA 1.495 53.555 52.037 0.038 0.000 0.620 96 A CB -0.935 18.094 19.000 0.048 0.000 0.819 96 A HN 0.516 nan 8.150 nan 0.000 0.442 97 Y N 0.538 120.833 120.300 -0.008 0.000 2.242 97 Y HA -0.096 4.470 4.550 0.026 0.000 0.291 97 Y C 1.885 177.779 175.900 -0.010 0.000 1.137 97 Y CA 1.535 59.630 58.100 -0.008 0.000 1.181 97 Y CB -0.299 38.156 38.460 -0.008 0.000 0.989 97 Y HN 0.205 nan 8.280 nan 0.000 0.527 98 L N 0.309 121.442 121.223 -0.151 0.000 2.046 98 L HA -0.227 4.131 4.340 0.029 0.000 0.208 98 L C 2.609 179.355 176.870 -0.207 0.000 1.077 98 L CA 1.927 56.638 54.840 -0.215 0.000 0.747 98 L CB -0.625 41.399 42.059 -0.059 0.000 0.896 98 L HN 0.140 nan 8.230 nan 0.000 0.432 99 K N 0.729 121.054 120.400 -0.125 0.000 2.103 99 K HA -0.260 4.078 4.320 0.029 0.000 0.207 99 K C 2.222 178.748 176.600 -0.124 0.000 1.048 99 K CA 1.655 57.884 56.287 -0.096 0.000 0.930 99 K CB 0.047 32.515 32.500 -0.054 0.000 0.716 99 K HN 0.148 nan 8.250 nan 0.000 0.444 100 K N -0.206 120.096 120.400 -0.164 0.000 2.021 100 K HA -0.048 4.289 4.320 0.029 0.000 0.205 100 K C 1.995 178.467 176.600 -0.213 0.000 1.047 100 K CA 1.097 57.290 56.287 -0.156 0.000 0.943 100 K CB -0.179 32.251 32.500 -0.118 0.000 0.725 100 K HN 0.167 nan 8.250 nan 0.000 0.439 101 A N 0.783 123.361 122.820 -0.404 0.000 1.930 101 A HA -0.101 4.237 4.320 0.029 0.000 0.217 101 A C 2.047 179.498 177.584 -0.221 0.000 1.175 101 A CA 1.964 53.780 52.037 -0.369 0.000 0.627 101 A CB -0.941 17.642 19.000 -0.696 0.000 0.815 101 A HN 0.632 nan 8.150 nan 0.000 0.443 102 T N -3.347 111.081 114.554 -0.209 0.000 3.160 102 T HA 0.055 4.423 4.350 0.029 0.000 0.257 102 T C 0.822 175.468 174.700 -0.091 0.000 1.147 102 T CA 0.956 62.981 62.100 -0.125 0.000 1.064 102 T CB -0.235 68.569 68.868 -0.107 0.000 0.949 102 T HN 0.333 nan 8.240 nan 0.000 0.526 103 N N 1.383 120.025 118.700 -0.096 0.000 2.197 103 N HA 0.171 4.928 4.740 0.029 0.000 0.228 103 N C 0.049 175.526 175.510 -0.056 0.000 1.212 103 N CA -0.064 52.947 53.050 -0.066 0.000 0.883 103 N CB 0.996 39.446 38.487 -0.062 0.000 1.107 103 N HN 0.833 nan 8.380 nan 0.000 0.519 104 E N 0.000 120.163 120.200 -0.061 0.000 2.725 104 E HA 0.000 4.367 4.350 0.029 0.000 0.291 104 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 104 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440