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 2pi0_1_D DATA FIRST_RESID 3 DATA SEQUENCE TPKPRILPWL VSQLDLGQLE GVAWVNKSRT RFRIPWKHGL RQDAXXXXXG DATA SEQUENCE IFQAWAEATG AYVPGRDKPD LPTWKRNFRS ALNRKEGLRL AEDRSKDPHD DATA SEQUENCE PHKIYEFVN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.698 174.700 -0.003 0.000 1.109 3 T CA 0.000 62.101 62.100 0.001 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 P HA 0.478 nan 4.420 nan 0.000 0.297 4 P C -0.862 176.435 177.300 -0.004 0.000 1.303 4 P CA -0.785 62.316 63.100 0.001 0.000 0.753 4 P CB 0.668 32.376 31.700 0.013 0.000 1.281 5 K N 0.970 121.364 120.400 -0.011 0.000 2.322 5 K HA 0.222 4.542 4.320 0.001 0.000 0.283 5 K C -1.859 174.755 176.600 0.023 0.000 1.042 5 K CA -1.373 54.894 56.287 -0.033 0.000 0.958 5 K CB -0.007 32.460 32.500 -0.056 0.000 0.984 5 K HN 0.351 nan 8.250 nan 0.000 0.473 6 P HA 0.076 nan 4.420 nan 0.000 0.272 6 P C -0.939 176.512 177.300 0.251 0.000 1.223 6 P CA -0.047 63.150 63.100 0.162 0.000 0.784 6 P CB 0.672 32.513 31.700 0.235 0.000 0.923 7 R N 1.560 122.214 120.500 0.256 0.000 2.410 7 R HA 0.252 4.592 4.340 0.001 0.000 0.288 7 R C 1.539 178.007 176.300 0.279 0.000 1.051 7 R CA -0.582 55.668 56.100 0.250 0.000 1.021 7 R CB 0.934 31.327 30.300 0.155 0.000 1.032 7 R HN 0.543 nan 8.270 nan 0.000 0.481 8 I N 2.734 123.367 120.570 0.106 0.000 2.127 8 I HA -0.354 3.817 4.170 0.001 0.000 0.241 8 I C 1.780 177.876 176.117 -0.034 0.000 1.075 8 I CA 1.640 62.747 61.300 -0.322 0.000 1.334 8 I CB 0.103 37.620 38.000 -0.804 0.000 1.040 8 I HN 0.612 nan 8.210 nan 0.000 0.405 9 L N 1.188 122.433 121.223 0.036 0.000 1.976 9 L HA -0.127 4.213 4.340 0.001 0.000 0.209 9 L C -0.267 176.682 176.870 0.131 0.000 1.071 9 L CA 1.467 56.383 54.840 0.126 0.000 0.746 9 L CB -2.492 39.670 42.059 0.173 0.000 0.890 9 L HN 0.253 nan 8.230 nan 0.000 0.432 10 P HA -0.243 nan 4.420 nan 0.000 0.217 10 P C 1.376 178.771 177.300 0.158 0.000 1.150 10 P CA 1.550 64.715 63.100 0.108 0.000 0.832 10 P CB -0.195 31.568 31.700 0.104 0.000 0.787 11 W N 1.131 122.466 121.300 0.058 0.000 2.354 11 W HA -0.188 4.472 4.660 0.000 0.000 0.315 11 W C 2.224 178.759 176.519 0.025 0.000 1.206 11 W CA 1.027 58.428 57.345 0.093 0.000 1.290 11 W CB -1.154 28.453 29.460 0.244 0.000 1.152 11 W HN -0.198 nan 8.180 nan 0.000 0.489 12 L N 0.757 122.101 121.223 0.201 0.000 1.978 12 L HA -0.269 4.072 4.340 0.001 0.000 0.218 12 L C 2.410 179.080 176.870 -0.334 0.000 1.075 12 L CA 2.522 57.286 54.840 -0.127 0.000 0.767 12 L CB -1.505 40.546 42.059 -0.014 0.000 0.890 12 L HN 0.010 nan 8.230 nan 0.000 0.434 13 V N -0.938 118.883 119.914 -0.155 0.000 2.370 13 V HA -0.347 3.773 4.120 0.001 0.000 0.252 13 V C 2.786 178.819 176.094 -0.102 0.000 1.068 13 V CA 2.007 64.263 62.300 -0.074 0.000 1.061 13 V CB -1.064 30.784 31.823 0.042 0.000 0.656 13 V HN 0.697 nan 8.190 nan 0.000 0.455 14 S N -1.281 114.308 115.700 -0.185 0.000 2.395 14 S HA -0.169 4.301 4.470 0.001 0.000 0.225 14 S C 1.992 176.416 174.600 -0.293 0.000 1.027 14 S CA 1.008 59.096 58.200 -0.187 0.000 0.965 14 S CB -0.125 62.969 63.200 -0.176 0.000 0.812 14 S HN 0.610 nan 8.310 nan 0.000 0.482 15 Q N 0.753 120.241 119.800 -0.519 0.000 2.172 15 Q HA 0.108 4.448 4.340 0.001 0.000 0.200 15 Q C 2.274 178.026 176.000 -0.413 0.000 0.964 15 Q CA 0.815 56.293 55.803 -0.541 0.000 0.855 15 Q CB -0.507 27.715 28.738 -0.858 0.000 0.918 15 Q HN 0.531 nan 8.270 nan 0.000 0.444 16 L N 0.963 121.899 121.223 -0.479 0.000 2.027 16 L HA -0.212 4.128 4.340 0.001 0.000 0.206 16 L C 1.918 178.647 176.870 -0.235 0.000 1.074 16 L CA 1.189 55.688 54.840 -0.569 0.000 0.745 16 L CB -0.461 40.855 42.059 -1.237 0.000 0.898 16 L HN 0.103 nan 8.230 nan 0.000 0.433 17 D N 0.286 120.683 120.400 -0.005 0.000 2.104 17 D HA -0.193 4.447 4.640 0.001 0.000 0.194 17 D C 2.340 178.646 176.300 0.010 0.000 0.994 17 D CA 1.330 55.401 54.000 0.119 0.000 0.830 17 D CB -0.353 40.514 40.800 0.112 0.000 0.959 17 D HN 0.254 nan 8.370 nan 0.000 0.452 18 L N 0.031 121.215 121.223 -0.065 0.000 2.191 18 L HA -0.030 4.310 4.340 0.001 0.000 0.212 18 L C 1.576 178.412 176.870 -0.057 0.000 1.103 18 L CA 0.838 55.640 54.840 -0.064 0.000 0.769 18 L CB -0.559 41.443 42.059 -0.096 0.000 0.908 18 L HN 0.184 nan 8.230 nan 0.000 0.438 19 G N -0.095 108.658 108.800 -0.078 0.000 2.283 19 G HA2 -0.344 3.616 3.960 0.001 0.000 0.280 19 G HA3 -0.344 3.616 3.960 0.001 0.000 0.280 19 G C 0.671 175.529 174.900 -0.070 0.000 1.029 19 G CA 0.686 45.745 45.100 -0.069 0.000 0.840 19 G HN 0.488 nan 8.290 nan 0.000 0.505 20 Q N -1.667 118.081 119.800 -0.087 0.000 2.425 20 Q HA 0.295 4.635 4.340 0.001 0.000 0.204 20 Q C 0.550 176.504 176.000 -0.076 0.000 0.933 20 Q CA 0.234 55.995 55.803 -0.070 0.000 0.939 20 Q CB 0.427 29.128 28.738 -0.062 0.000 1.044 20 Q HN 0.409 nan 8.270 nan 0.000 0.513 21 L N 1.438 122.599 121.223 -0.104 0.000 2.272 21 L HA 0.216 4.556 4.340 0.001 0.000 0.289 21 L C 0.078 176.889 176.870 -0.100 0.000 1.032 21 L CA -0.412 54.363 54.840 -0.109 0.000 0.810 21 L CB 1.292 43.261 42.059 -0.150 0.000 1.205 21 L HN 0.048 nan 8.230 nan 0.000 0.422 22 E N 2.208 122.360 120.200 -0.080 0.000 2.415 22 E HA 0.249 4.600 4.350 0.001 0.000 0.263 22 E C 0.954 177.506 176.600 -0.080 0.000 0.995 22 E CA 0.975 57.336 56.400 -0.067 0.000 0.915 22 E CB 0.463 30.133 29.700 -0.051 0.000 0.951 22 E HN 0.845 nan 8.360 nan 0.000 0.449 23 G N 2.780 111.540 108.800 -0.067 0.000 2.176 23 G HA2 -0.260 3.700 3.960 0.001 0.000 0.253 23 G HA3 -0.260 3.700 3.960 0.001 0.000 0.253 23 G C 0.078 174.942 174.900 -0.060 0.000 0.979 23 G CA 0.174 45.237 45.100 -0.062 0.000 0.641 23 G HN 0.486 nan 8.290 nan 0.000 0.530 24 V N 1.171 121.031 119.914 -0.090 0.000 2.333 24 V HA 0.797 4.918 4.120 0.001 0.000 0.274 24 V C 0.450 176.462 176.094 -0.137 0.000 1.028 24 V CA 0.376 62.609 62.300 -0.112 0.000 0.851 24 V CB 0.824 32.537 31.823 -0.184 0.000 1.000 24 V HN 1.553 nan 8.190 nan 0.000 0.456 25 A N 4.606 127.361 122.820 -0.109 0.000 2.594 25 A HA 0.656 4.976 4.320 0.001 0.000 0.296 25 A C -1.333 176.236 177.584 -0.025 0.000 1.061 25 A CA -0.831 51.148 52.037 -0.095 0.000 0.689 25 A CB 0.694 19.697 19.000 0.006 0.000 1.280 25 A HN 0.668 nan 8.150 nan 0.000 0.406 26 W N 0.972 122.340 121.300 0.113 0.000 2.170 26 W HA 0.374 5.034 4.660 0.001 0.000 0.342 26 W C 1.010 177.612 176.519 0.139 0.000 1.294 26 W CA 0.369 57.814 57.345 0.167 0.000 1.246 26 W CB 0.791 30.315 29.460 0.107 0.000 1.156 26 W HN 0.388 nan 8.180 nan 0.000 0.572 27 V N 2.321 122.500 119.914 0.442 0.000 3.432 27 V HA 0.031 4.152 4.120 0.001 0.000 0.298 27 V C -0.209 176.007 176.094 0.202 0.000 1.464 27 V CA 0.222 62.674 62.300 0.253 0.000 1.046 27 V CB -0.702 31.242 31.823 0.202 0.000 0.887 27 V HN 0.670 nan 8.190 nan 0.000 0.441 28 N N -0.915 117.924 118.700 0.232 0.000 3.038 28 N HA 0.409 5.150 4.740 0.001 0.000 0.307 28 N C 0.699 176.260 175.510 0.086 0.000 1.441 28 N CA 0.070 53.201 53.050 0.135 0.000 0.772 28 N CB 1.318 39.873 38.487 0.114 0.000 1.651 28 N HN -0.188 nan 8.380 nan 0.000 0.593 29 K N -0.417 120.004 120.400 0.035 0.000 2.137 29 K HA 0.056 4.376 4.320 0.001 0.000 0.202 29 K C 1.745 178.307 176.600 -0.063 0.000 1.052 29 K CA 1.624 57.907 56.287 -0.007 0.000 0.961 29 K CB -1.346 31.153 32.500 -0.003 0.000 0.741 29 K HN 0.751 nan 8.250 nan 0.000 0.452 30 S N -0.024 115.644 115.700 -0.053 0.000 2.603 30 S HA 0.094 4.564 4.470 0.001 0.000 0.220 30 S C 0.518 175.001 174.600 -0.196 0.000 0.967 30 S CA 0.163 58.305 58.200 -0.097 0.000 0.920 30 S CB -0.295 62.879 63.200 -0.043 0.000 0.773 30 S HN 0.521 nan 8.310 nan 0.000 0.529 31 R N 0.688 121.049 120.500 -0.231 0.000 3.267 31 R HA -0.124 4.216 4.340 0.001 0.000 0.254 31 R C 0.281 176.313 176.300 -0.446 0.000 0.993 31 R CA 0.991 56.719 56.100 -0.620 0.000 0.670 31 R CB -2.936 26.578 30.300 -1.309 0.000 1.125 31 R HN 0.798 nan 8.270 nan 0.000 0.434 32 T N -4.246 110.390 114.554 0.137 0.000 3.016 32 T HA 0.228 4.578 4.350 0.001 0.000 0.271 32 T C 0.595 175.684 174.700 0.648 0.000 0.968 32 T CA -0.353 62.013 62.100 0.442 0.000 0.891 32 T CB 0.613 69.636 68.868 0.260 0.000 1.149 32 T HN 0.265 nan 8.240 nan 0.000 0.524 33 R N 0.696 121.547 120.500 0.586 0.000 2.711 33 R HA 0.734 5.075 4.340 0.001 0.000 0.284 33 R C -1.545 175.136 176.300 0.635 0.000 0.968 33 R CA -1.000 55.352 56.100 0.420 0.000 0.924 33 R CB 1.412 31.845 30.300 0.222 0.000 1.162 33 R HN 0.403 nan 8.270 nan 0.000 0.465 34 F N -0.596 119.511 119.950 0.262 0.000 2.686 34 F HA 0.582 5.109 4.527 0.000 0.000 0.311 34 F C -1.359 174.529 175.800 0.147 0.000 1.128 34 F CA -1.416 56.677 58.000 0.156 0.000 0.946 34 F CB 1.080 40.033 39.000 -0.077 0.000 1.336 34 F HN 0.422 nan 8.300 nan 0.000 0.457 35 R N 2.081 122.760 120.500 0.299 0.000 2.664 35 R HA 0.845 5.186 4.340 0.001 0.000 0.286 35 R C -1.754 174.733 176.300 0.311 0.000 0.967 35 R CA -0.858 55.393 56.100 0.252 0.000 0.933 35 R CB 2.105 32.481 30.300 0.126 0.000 1.146 35 R HN 0.671 nan 8.270 nan 0.000 0.468 36 I N 2.342 123.146 120.570 0.390 0.000 2.447 36 I HA 0.359 4.529 4.170 0.001 0.000 0.287 36 I C -2.448 173.890 176.117 0.368 0.000 1.023 36 I CA -3.016 58.497 61.300 0.355 0.000 1.083 36 I CB 1.763 40.117 38.000 0.591 0.000 1.245 36 I HN 0.484 nan 8.210 nan 0.000 0.434 37 P HA -0.034 nan 4.420 nan 0.000 0.266 37 P C -0.200 177.241 177.300 0.235 0.000 1.195 37 P CA 0.227 63.410 63.100 0.139 0.000 0.768 37 P CB 0.511 32.183 31.700 -0.047 0.000 0.838 38 W N 4.056 125.453 121.300 0.163 0.000 0.923 38 W HA 0.215 4.875 4.660 0.000 0.000 0.297 38 W C -0.445 176.181 176.519 0.179 0.000 0.847 38 W CA -0.330 57.156 57.345 0.236 0.000 1.867 38 W CB 0.434 30.027 29.460 0.221 0.000 1.493 38 W HN 0.277 nan 8.180 nan 0.000 0.494 39 K N 1.691 122.227 120.400 0.225 0.000 2.350 39 K HA -0.027 4.294 4.320 0.001 0.000 0.279 39 K C 0.393 177.099 176.600 0.177 0.000 1.027 39 K CA 0.010 56.408 56.287 0.184 0.000 0.969 39 K CB 0.560 33.124 32.500 0.108 0.000 0.954 39 K HN 0.040 nan 8.250 nan 0.000 0.474 40 H N 2.773 121.909 119.070 0.109 0.000 2.803 40 H HA 0.009 4.566 4.556 0.001 0.000 0.330 40 H C 0.986 176.335 175.328 0.035 0.000 1.057 40 H CA 0.852 56.950 56.048 0.085 0.000 1.458 40 H CB 1.377 31.188 29.762 0.080 0.000 1.470 40 H HN 0.950 nan 8.280 nan 0.000 0.560 41 G N 4.806 113.513 108.800 -0.155 0.000 2.499 41 G HA2 -0.203 3.757 3.960 0.001 0.000 0.221 41 G HA3 -0.203 3.757 3.960 0.001 0.000 0.221 41 G C 1.692 176.624 174.900 0.053 0.000 1.109 41 G CA 0.290 45.344 45.100 -0.077 0.000 0.749 41 G HN 0.658 nan 8.290 nan 0.000 0.568 42 L N -0.383 121.000 121.223 0.266 0.000 2.478 42 L HA 0.135 4.475 4.340 0.001 0.000 0.223 42 L C 1.409 178.352 176.870 0.122 0.000 1.140 42 L CA -0.129 54.826 54.840 0.193 0.000 0.842 42 L CB -0.031 42.167 42.059 0.232 0.000 0.953 42 L HN 0.090 nan 8.230 nan 0.000 0.452 43 R N -0.008 120.577 120.500 0.141 0.000 2.489 43 R HA -0.027 4.314 4.340 0.001 0.000 0.287 43 R C 0.994 177.323 176.300 0.050 0.000 1.053 43 R CA -0.179 55.969 56.100 0.080 0.000 1.036 43 R CB 0.697 31.050 30.300 0.088 0.000 0.966 43 R HN 0.026 nan 8.270 nan 0.000 0.432 44 Q N 2.067 121.888 119.800 0.035 0.000 2.014 44 Q HA -0.246 4.095 4.340 0.001 0.000 0.207 44 Q C 0.992 177.007 176.000 0.024 0.000 0.993 44 Q CA 2.477 58.294 55.803 0.024 0.000 0.850 44 Q CB -0.098 28.651 28.738 0.020 0.000 0.916 44 Q HN 0.783 nan 8.270 nan 0.000 0.417 45 D N -0.549 119.868 120.400 0.028 0.000 2.411 45 D HA -0.059 4.582 4.640 0.001 0.000 0.226 45 D C 0.235 176.550 176.300 0.026 0.000 0.988 45 D CA 0.779 54.795 54.000 0.027 0.000 0.938 45 D CB -0.219 40.598 40.800 0.030 0.000 0.883 45 D HN 0.328 nan 8.370 nan 0.000 0.525 53 I N 0.932 121.253 120.570 -0.416 0.000 2.315 53 I HA -0.011 4.159 4.170 0.001 0.000 0.251 53 I C 2.424 178.410 176.117 -0.218 0.000 1.125 53 I CA 1.734 62.857 61.300 -0.295 0.000 1.392 53 I CB -0.249 37.459 38.000 -0.487 0.000 1.065 53 I HN 0.292 nan 8.210 nan 0.000 0.424 54 F N 0.590 120.333 119.950 -0.345 0.000 2.069 54 F HA -0.258 4.269 4.527 0.000 0.000 0.298 54 F C 2.684 178.395 175.800 -0.148 0.000 1.113 54 F CA 1.866 59.734 58.000 -0.219 0.000 1.214 54 F CB -1.665 37.279 39.000 -0.092 0.000 0.978 54 F HN 0.215 nan 8.300 nan 0.000 0.474 55 Q N 0.366 120.108 119.800 -0.096 0.000 2.112 55 Q HA -0.210 4.131 4.340 0.001 0.000 0.206 55 Q C 2.234 177.951 176.000 -0.473 0.000 0.987 55 Q CA 2.046 57.348 55.803 -0.835 0.000 0.858 55 Q CB -0.331 27.983 28.738 -0.707 0.000 0.905 55 Q HN 0.349 nan 8.270 nan 0.000 0.420 56 A N 0.536 123.289 122.820 -0.112 0.000 1.969 56 A HA -0.174 4.146 4.320 0.001 0.000 0.218 56 A C 1.832 179.487 177.584 0.118 0.000 1.169 56 A CA 1.082 53.173 52.037 0.091 0.000 0.635 56 A CB -1.246 17.920 19.000 0.278 0.000 0.810 56 A HN 0.836 nan 8.150 nan 0.000 0.445 57 W N 0.653 121.852 121.300 -0.168 0.000 2.418 57 W HA -0.051 4.609 4.660 0.000 0.000 0.292 57 W C 2.106 178.398 176.519 -0.378 0.000 1.213 57 W CA 1.253 58.251 57.345 -0.578 0.000 1.283 57 W CB -0.135 29.110 29.460 -0.357 0.000 1.119 57 W HN 0.411 nan 8.180 nan 0.000 0.542 58 A N 1.019 123.609 122.820 -0.384 0.000 1.908 58 A HA -0.263 4.058 4.320 0.001 0.000 0.218 58 A C 1.805 179.171 177.584 -0.363 0.000 1.181 58 A CA 2.068 53.832 52.037 -0.455 0.000 0.627 58 A CB -0.965 17.610 19.000 -0.710 0.000 0.818 58 A HN 0.455 nan 8.150 nan 0.000 0.445 59 E N -0.519 119.508 120.200 -0.288 0.000 2.047 59 E HA -0.057 4.294 4.350 0.001 0.000 0.191 59 E C 2.340 178.801 176.600 -0.233 0.000 0.987 59 E CA 0.881 57.168 56.400 -0.189 0.000 0.799 59 E CB -0.282 29.359 29.700 -0.098 0.000 0.752 59 E HN 0.603 nan 8.360 nan 0.000 0.449 60 A N 0.751 123.396 122.820 -0.292 0.000 1.948 60 A HA -0.217 4.103 4.320 0.001 0.000 0.220 60 A C 2.347 179.642 177.584 -0.482 0.000 1.177 60 A CA 2.267 54.095 52.037 -0.349 0.000 0.636 60 A CB -0.913 17.745 19.000 -0.569 0.000 0.815 60 A HN 0.417 nan 8.150 nan 0.000 0.449 61 T N -5.077 109.062 114.554 -0.692 0.000 3.086 61 T HA 0.426 4.777 4.350 0.001 0.000 0.250 61 T C 1.375 175.851 174.700 -0.373 0.000 1.074 61 T CA 1.013 62.721 62.100 -0.653 0.000 0.988 61 T CB 0.306 68.603 68.868 -0.952 0.000 0.988 61 T HN 1.740 nan 8.240 nan 0.000 0.530 62 G N 0.831 109.457 108.800 -0.291 0.000 2.176 62 G HA2 -0.210 3.751 3.960 0.001 0.000 0.253 62 G HA3 -0.210 3.751 3.960 0.001 0.000 0.253 62 G C 1.077 175.894 174.900 -0.139 0.000 0.979 62 G CA 0.027 45.016 45.100 -0.185 0.000 0.641 62 G HN 1.052 nan 8.290 nan 0.000 0.530 63 A N -1.138 121.587 122.820 -0.158 0.000 2.119 63 A HA 0.521 4.841 4.320 0.001 0.000 0.216 63 A C 0.643 178.283 177.584 0.093 0.000 1.152 63 A CA 1.762 53.768 52.037 -0.052 0.000 0.708 63 A CB 0.027 18.977 19.000 -0.083 0.000 0.805 63 A HN 1.611 nan 8.150 nan 0.000 0.460 64 Y N -1.386 118.842 120.300 -0.120 0.000 2.396 64 Y HA 0.526 5.076 4.550 0.001 0.000 0.332 64 Y C -1.503 174.345 175.900 -0.087 0.000 1.034 64 Y CA -1.101 56.965 58.100 -0.056 0.000 1.057 64 Y CB 1.644 40.085 38.460 -0.033 0.000 1.220 64 Y HN -0.157 nan 8.280 nan 0.000 0.440 65 V N 8.693 128.239 119.914 -0.614 0.000 2.444 65 V HA 0.484 4.605 4.120 0.001 0.000 0.294 65 V C -2.347 173.242 176.094 -0.841 0.000 1.022 65 V CA -2.276 59.681 62.300 -0.572 0.000 0.850 65 V CB 1.967 33.630 31.823 -0.268 0.000 0.992 65 V HN 0.670 nan 8.190 nan 0.000 0.426 66 P HA 0.376 nan 4.420 nan 0.000 0.271 66 P C 0.824 178.008 177.300 -0.193 0.000 1.220 66 P CA 1.205 64.051 63.100 -0.423 0.000 0.768 66 P CB 1.043 32.642 31.700 -0.168 0.000 0.848 67 G N 2.166 110.912 108.800 -0.090 0.000 4.244 67 G HA2 -0.384 3.576 3.960 0.001 0.000 0.222 67 G HA3 -0.384 3.576 3.960 0.001 0.000 0.222 67 G C 1.580 176.456 174.900 -0.040 0.000 1.665 67 G CA 0.611 45.681 45.100 -0.049 0.000 1.315 67 G HN 0.617 nan 8.290 nan 0.000 0.637 68 R N 0.938 121.393 120.500 -0.074 0.000 2.119 68 R HA 0.037 4.378 4.340 0.001 0.000 0.246 68 R C 1.215 177.515 176.300 -0.001 0.000 1.146 68 R CA 2.680 58.752 56.100 -0.047 0.000 0.962 68 R CB -1.306 28.952 30.300 -0.071 0.000 0.863 68 R HN 0.708 nan 8.270 nan 0.000 0.442 69 D N -0.639 119.767 120.400 0.011 0.000 2.198 69 D HA 0.435 5.075 4.640 0.001 0.000 0.247 69 D C -0.550 175.921 176.300 0.286 0.000 1.010 69 D CA -0.024 54.083 54.000 0.179 0.000 0.880 69 D CB 1.558 42.567 40.800 0.349 0.000 1.209 69 D HN 0.461 nan 8.370 nan 0.000 0.451 70 K N 1.937 122.460 120.400 0.205 0.000 2.383 70 K HA 0.328 4.649 4.320 0.001 0.000 0.286 70 K C -2.400 174.288 176.600 0.147 0.000 1.051 70 K CA -1.146 55.227 56.287 0.144 0.000 0.974 70 K CB -0.688 31.843 32.500 0.052 0.000 0.968 70 K HN 0.232 nan 8.250 nan 0.000 0.475 71 P HA 0.158 nan 4.420 nan 0.000 0.268 71 P C -0.684 176.299 177.300 -0.529 0.000 1.208 71 P CA 0.148 63.119 63.100 -0.216 0.000 0.777 71 P CB 0.565 32.187 31.700 -0.130 0.000 0.875 72 D N 1.306 120.980 120.400 -1.211 0.000 2.934 72 D HA 0.052 4.692 4.640 0.001 0.000 0.249 72 D C 0.462 175.860 176.300 -1.504 0.000 1.293 72 D CA -0.340 53.044 54.000 -1.027 0.000 0.812 72 D CB -0.126 40.302 40.800 -0.621 0.000 1.439 72 D HN 0.032 nan 8.370 nan 0.000 0.555 73 L N 2.979 123.477 121.223 -1.208 0.000 2.043 73 L HA 0.076 4.417 4.340 0.001 0.000 0.212 73 L C -1.012 175.559 176.870 -0.498 0.000 1.075 73 L CA 2.152 56.513 54.840 -0.797 0.000 0.752 73 L CB -0.734 41.115 42.059 -0.351 0.000 0.891 73 L HN 0.222 nan 8.230 nan 0.000 0.432 74 P HA -0.136 nan 4.420 nan 0.000 0.216 74 P C 1.493 178.635 177.300 -0.264 0.000 1.150 74 P CA 1.899 64.816 63.100 -0.305 0.000 0.843 74 P CB -0.104 31.450 31.700 -0.242 0.000 0.787 75 T N -2.166 112.216 114.554 -0.287 0.000 2.896 75 T HA -0.094 4.257 4.350 0.001 0.000 0.263 75 T C 1.248 175.968 174.700 0.033 0.000 1.050 75 T CA 0.764 62.790 62.100 -0.124 0.000 1.140 75 T CB -0.634 68.173 68.868 -0.102 0.000 0.877 75 T HN 0.079 nan 8.240 nan 0.000 0.457 76 W N 2.300 123.532 121.300 -0.114 0.000 2.335 76 W HA 0.006 4.666 4.660 0.001 0.000 0.311 76 W C 2.349 178.741 176.519 -0.211 0.000 1.213 76 W CA 0.491 57.797 57.345 -0.066 0.000 1.274 76 W CB -1.173 28.267 29.460 -0.033 0.000 1.148 76 W HN 0.269 nan 8.180 nan 0.000 0.498 77 K N 0.713 120.889 120.400 -0.372 0.000 2.026 77 K HA -0.191 4.129 4.320 0.001 0.000 0.208 77 K C 2.334 178.704 176.600 -0.383 0.000 1.048 77 K CA 1.521 57.161 56.287 -1.078 0.000 0.929 77 K CB -0.349 31.455 32.500 -1.160 0.000 0.713 77 K HN -0.082 nan 8.250 nan 0.000 0.439 78 R N 0.422 120.824 120.500 -0.163 0.000 2.081 78 R HA -0.132 4.208 4.340 0.001 0.000 0.235 78 R C 1.754 178.097 176.300 0.073 0.000 1.131 78 R CA 1.912 58.002 56.100 -0.017 0.000 0.960 78 R CB -0.215 30.070 30.300 -0.025 0.000 0.856 78 R HN 0.266 nan 8.270 nan 0.000 0.436 79 N N 0.142 118.914 118.700 0.120 0.000 2.142 79 N HA -0.156 4.585 4.740 0.001 0.000 0.186 79 N C 1.395 177.045 175.510 0.234 0.000 1.023 79 N CA 1.123 54.290 53.050 0.194 0.000 0.852 79 N CB -0.529 38.115 38.487 0.261 0.000 0.998 79 N HN 0.135 nan 8.380 nan 0.000 0.424 80 F N 2.118 122.136 119.950 0.115 0.000 2.043 80 F HA -0.173 4.354 4.527 0.001 0.000 0.297 80 F C 2.558 178.405 175.800 0.078 0.000 1.121 80 F CA 1.609 59.651 58.000 0.069 0.000 1.199 80 F CB -0.303 38.806 39.000 0.181 0.000 0.968 80 F HN -0.077 nan 8.300 nan 0.000 0.478 81 R N 0.023 120.676 120.500 0.256 0.000 2.112 81 R HA -0.199 4.141 4.340 0.001 0.000 0.242 81 R C 2.309 178.670 176.300 0.101 0.000 1.137 81 R CA 2.309 58.578 56.100 0.283 0.000 0.944 81 R CB -0.664 29.901 30.300 0.442 0.000 0.857 81 R HN 0.350 nan 8.270 nan 0.000 0.435 82 S N 0.283 116.030 115.700 0.079 0.000 2.382 82 S HA -0.118 4.353 4.470 0.001 0.000 0.228 82 S C 1.980 176.582 174.600 0.003 0.000 1.027 82 S CA 1.042 59.270 58.200 0.048 0.000 0.991 82 S CB -0.191 63.042 63.200 0.054 0.000 0.823 82 S HN 0.575 nan 8.310 nan 0.000 0.469 83 A N 1.735 124.530 122.820 -0.042 0.000 1.902 83 A HA 0.043 4.364 4.320 0.001 0.000 0.217 83 A C 2.085 179.579 177.584 -0.150 0.000 1.181 83 A CA 1.029 53.009 52.037 -0.094 0.000 0.623 83 A CB -0.678 18.229 19.000 -0.155 0.000 0.818 83 A HN 0.450 nan 8.150 nan 0.000 0.443 84 L N -0.529 120.553 121.223 -0.235 0.000 2.141 84 L HA -0.169 4.171 4.340 0.001 0.000 0.209 84 L C 2.128 178.970 176.870 -0.047 0.000 1.094 84 L CA 1.321 56.030 54.840 -0.219 0.000 0.763 84 L CB -0.766 41.056 42.059 -0.396 0.000 0.908 84 L HN 0.530 nan 8.230 nan 0.000 0.437 85 N N -0.325 118.376 118.700 0.003 0.000 2.289 85 N HA -0.135 4.606 4.740 0.001 0.000 0.184 85 N C 1.750 177.270 175.510 0.017 0.000 1.016 85 N CA 0.433 53.502 53.050 0.033 0.000 0.872 85 N CB 0.129 38.638 38.487 0.036 0.000 0.973 85 N HN 0.236 nan 8.380 nan 0.000 0.433 86 R N 0.968 121.471 120.500 0.006 0.000 2.193 86 R HA 0.079 4.420 4.340 0.001 0.000 0.213 86 R C 0.033 176.343 176.300 0.017 0.000 1.055 86 R CA 0.574 56.681 56.100 0.011 0.000 0.995 86 R CB 0.038 30.344 30.300 0.009 0.000 0.893 86 R HN 0.078 nan 8.270 nan 0.000 0.459 87 K N 2.353 122.761 120.400 0.014 0.000 2.310 87 K HA 0.147 4.467 4.320 0.001 0.000 0.290 87 K C 0.203 176.830 176.600 0.046 0.000 1.077 87 K CA 0.022 56.328 56.287 0.033 0.000 0.922 87 K CB 0.545 33.065 32.500 0.033 0.000 1.057 87 K HN 0.202 nan 8.250 nan 0.000 0.479 88 E N 0.331 120.562 120.200 0.050 0.000 2.398 88 E HA 0.366 4.717 4.350 0.001 0.000 0.263 88 E C 1.139 177.792 176.600 0.088 0.000 1.046 88 E CA 0.157 56.591 56.400 0.056 0.000 0.908 88 E CB -0.014 29.714 29.700 0.047 0.000 0.963 88 E HN 0.721 nan 8.360 nan 0.000 0.431 89 G N -0.443 108.415 108.800 0.097 0.000 2.175 89 G HA2 -0.032 3.929 3.960 0.001 0.000 0.244 89 G HA3 -0.032 3.929 3.960 0.001 0.000 0.244 89 G C 0.092 175.112 174.900 0.201 0.000 0.982 89 G CA 0.401 45.592 45.100 0.152 0.000 0.641 89 G HN 1.460 nan 8.290 nan 0.000 0.527 90 L N 0.718 122.008 121.223 0.112 0.000 2.438 90 L HA 0.831 5.171 4.340 0.001 0.000 0.270 90 L C -0.178 176.709 176.870 0.030 0.000 0.972 90 L CA -0.878 53.978 54.840 0.026 0.000 0.831 90 L CB 1.511 43.534 42.059 -0.060 0.000 1.273 90 L HN 0.208 nan 8.230 nan 0.000 0.405 91 R N 4.058 124.560 120.500 0.004 0.000 2.803 91 R HA 0.515 4.856 4.340 0.001 0.000 0.276 91 R C -1.193 175.028 176.300 -0.132 0.000 0.978 91 R CA -1.105 54.973 56.100 -0.037 0.000 0.939 91 R CB 2.242 32.511 30.300 -0.051 0.000 1.179 91 R HN 0.572 nan 8.270 nan 0.000 0.472 92 L N 2.722 123.776 121.223 -0.282 0.000 2.456 92 L HA 0.120 4.461 4.340 0.001 0.000 0.277 92 L C 0.736 177.354 176.870 -0.419 0.000 1.124 92 L CA 0.418 54.875 54.840 -0.639 0.000 0.880 92 L CB 1.016 42.716 42.059 -0.599 0.000 1.192 92 L HN 0.895 nan 8.230 nan 0.000 0.463 93 A N 4.635 127.210 122.820 -0.408 0.000 2.030 93 A HA 0.116 4.437 4.320 0.001 0.000 0.215 93 A C 0.573 178.018 177.584 -0.231 0.000 1.164 93 A CA 0.430 52.320 52.037 -0.245 0.000 0.697 93 A CB 0.217 19.113 19.000 -0.174 0.000 0.827 93 A HN 0.787 nan 8.150 nan 0.000 0.457 94 E N -0.667 119.352 120.200 -0.302 0.000 2.481 94 E HA 0.226 4.576 4.350 0.001 0.000 0.301 94 E C -2.305 174.097 176.600 -0.331 0.000 0.948 94 E CA -0.489 55.761 56.400 -0.249 0.000 0.804 94 E CB 1.392 30.989 29.700 -0.171 0.000 1.265 94 E HN 0.122 nan 8.360 nan 0.000 0.406 95 D N 2.884 123.102 120.400 -0.304 0.000 2.443 95 D HA 0.256 4.897 4.640 0.001 0.000 0.221 95 D C -0.282 175.843 176.300 -0.291 0.000 1.097 95 D CA -0.346 53.448 54.000 -0.343 0.000 0.865 95 D CB 0.653 41.278 40.800 -0.292 0.000 1.034 95 D HN 0.255 nan 8.370 nan 0.000 0.511 96 R N 1.140 121.407 120.500 -0.388 0.000 2.609 96 R HA 0.115 4.455 4.340 0.001 0.000 0.326 96 R C 1.731 177.901 176.300 -0.217 0.000 1.090 96 R CA -0.011 55.876 56.100 -0.356 0.000 1.072 96 R CB 0.218 30.150 30.300 -0.613 0.000 1.330 96 R HN 0.293 nan 8.270 nan 0.000 0.572 97 S N -0.288 115.326 115.700 -0.143 0.000 2.474 97 S HA -0.169 4.301 4.470 0.001 0.000 0.235 97 S C 1.778 176.450 174.600 0.120 0.000 0.997 97 S CA 0.838 59.075 58.200 0.062 0.000 0.949 97 S CB 0.070 63.316 63.200 0.078 0.000 0.766 97 S HN 0.283 nan 8.310 nan 0.000 0.517 98 K N 1.224 121.652 120.400 0.046 0.000 2.361 98 K HA 0.063 4.383 4.320 0.001 0.000 0.196 98 K C -0.618 176.009 176.600 0.046 0.000 1.039 98 K CA 0.121 56.438 56.287 0.051 0.000 1.001 98 K CB -0.073 32.438 32.500 0.019 0.000 0.795 98 K HN 0.213 nan 8.250 nan 0.000 0.495 99 D N 2.271 122.696 120.400 0.042 0.000 2.583 99 D HA -0.071 4.570 4.640 0.001 0.000 0.232 99 D C -1.766 174.587 176.300 0.089 0.000 1.128 99 D CA -1.003 53.035 54.000 0.065 0.000 0.859 99 D CB 1.116 41.964 40.800 0.081 0.000 1.169 99 D HN 0.142 nan 8.370 nan 0.000 0.481 100 P HA -0.080 nan 4.420 nan 0.000 0.231 100 P C 0.943 178.322 177.300 0.132 0.000 1.168 100 P CA 0.837 63.993 63.100 0.093 0.000 0.779 100 P CB 0.304 32.048 31.700 0.072 0.000 0.844 101 H N 0.154 119.262 119.070 0.064 0.000 2.337 101 H HA 0.070 4.626 4.556 0.000 0.000 0.311 101 H C -0.107 175.271 175.328 0.085 0.000 1.054 101 H CA 1.572 57.658 56.048 0.064 0.000 1.385 101 H CB 0.316 30.109 29.762 0.052 0.000 1.437 101 H HN 0.052 nan 8.280 nan 0.000 0.553 102 D N 3.080 123.457 120.400 -0.037 0.000 2.441 102 D HA 0.254 4.894 4.640 0.001 0.000 0.287 102 D C -2.843 173.589 176.300 0.219 0.000 1.198 102 D CA -1.749 52.227 54.000 -0.040 0.000 0.894 102 D CB 0.715 41.481 40.800 -0.056 0.000 1.070 102 D HN 0.269 nan 8.370 nan 0.000 0.499 103 P HA 0.185 nan 4.420 nan 0.000 0.266 103 P C -0.556 176.946 177.300 0.337 0.000 1.215 103 P CA 0.603 63.830 63.100 0.213 0.000 0.763 103 P CB 0.398 32.212 31.700 0.190 0.000 0.806 104 H N 0.821 120.008 119.070 0.195 0.000 2.981 104 H HA 0.549 5.105 4.556 0.000 0.000 0.327 104 H C -1.375 174.037 175.328 0.140 0.000 1.342 104 H CA -1.016 55.181 56.048 0.249 0.000 1.123 104 H CB 1.248 31.101 29.762 0.152 0.000 1.851 104 H HN 0.240 nan 8.280 nan 0.000 0.531 105 K N 0.540 121.044 120.400 0.173 0.000 2.400 105 K HA 0.559 4.879 4.320 0.001 0.000 0.246 105 K C -0.809 175.818 176.600 0.044 0.000 0.995 105 K CA -1.114 55.080 56.287 -0.156 0.000 0.840 105 K CB 2.219 34.408 32.500 -0.518 0.000 1.293 105 K HN 0.329 nan 8.250 nan 0.000 0.445 106 I N 2.465 122.925 120.570 -0.183 0.000 2.447 106 I HA 0.302 4.472 4.170 0.001 0.000 0.287 106 I C -0.898 174.973 176.117 -0.410 0.000 1.023 106 I CA -0.652 60.561 61.300 -0.144 0.000 1.083 106 I CB 0.698 38.658 38.000 -0.068 0.000 1.245 106 I HN 0.540 nan 8.210 nan 0.000 0.434 107 Y N 3.512 123.442 120.300 -0.617 0.000 2.568 107 Y HA 0.575 5.125 4.550 0.000 0.000 0.327 107 Y C 0.441 175.950 175.900 -0.653 0.000 1.163 107 Y CA -0.746 56.918 58.100 -0.726 0.000 1.219 107 Y CB 1.514 39.352 38.460 -1.036 0.000 1.308 107 Y HN 0.470 nan 8.280 nan 0.000 0.503 108 E N 0.883 120.946 120.200 -0.228 0.000 2.278 108 E HA 0.362 4.712 4.350 0.001 0.000 0.272 108 E C -1.883 174.719 176.600 0.002 0.000 0.890 108 E CA -0.658 55.715 56.400 -0.045 0.000 0.770 108 E CB 1.051 30.748 29.700 -0.006 0.000 1.212 108 E HN 0.417 nan 8.360 nan 0.000 0.415 109 F N 2.797 122.905 119.950 0.263 0.000 2.467 109 F HA 0.340 4.867 4.527 0.001 0.000 0.362 109 F C 0.316 176.198 175.800 0.136 0.000 1.090 109 F CA 0.009 58.144 58.000 0.225 0.000 1.202 109 F CB 1.133 40.291 39.000 0.264 0.000 1.113 109 F HN 0.139 nan 8.300 nan 0.000 0.541 110 V N 4.127 124.206 119.914 0.275 0.000 3.130 110 V HA 0.608 4.728 4.120 0.001 0.000 0.310 110 V C -0.931 175.244 176.094 0.135 0.000 1.158 110 V CA -0.659 61.738 62.300 0.162 0.000 1.029 110 V CB 2.550 34.432 31.823 0.100 0.000 1.057 110 V HN 1.000 nan 8.190 nan 0.000 0.436 111 N N 0.000 118.755 118.700 0.091 0.000 1.763 111 N HA 0.000 4.740 4.740 0.001 0.000 0.220 111 N CA 0.000 53.092 53.050 0.070 0.000 0.885 111 N CB 0.000 38.531 38.487 0.072 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667