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 1cku_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD DATAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.040 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 2 A N 4.017 126.789 122.820 -0.080 0.000 2.521 2 A HA 0.540 4.871 4.320 0.017 0.000 0.237 2 A C -2.279 175.080 177.584 -0.376 0.000 1.087 2 A CA -0.324 51.537 52.037 -0.293 0.000 0.777 2 A CB -1.139 17.588 19.000 -0.455 0.000 1.035 2 A HN 0.706 nan 8.150 nan 0.000 0.510 3 P HA 0.159 nan 4.420 nan 0.000 0.266 3 P C 0.764 177.868 177.300 -0.327 0.000 1.193 3 P CA 0.773 63.645 63.100 -0.381 0.000 0.770 3 P CB 0.546 31.989 31.700 -0.428 0.000 0.836 4 A N 3.405 126.107 122.820 -0.197 0.000 1.978 4 A HA -0.198 4.132 4.320 0.017 0.000 0.220 4 A C 1.384 178.876 177.584 -0.154 0.000 1.170 4 A CA 1.822 53.770 52.037 -0.149 0.000 0.636 4 A CB -0.977 17.966 19.000 -0.095 0.000 0.810 4 A HN 0.724 nan 8.150 nan 0.000 0.448 5 N N -0.130 118.469 118.700 -0.168 0.000 2.279 5 N HA 0.356 5.106 4.740 0.017 0.000 0.226 5 N C 0.188 175.584 175.510 -0.191 0.000 1.126 5 N CA 0.444 53.411 53.050 -0.138 0.000 0.846 5 N CB -0.518 37.916 38.487 -0.088 0.000 1.050 5 N HN 0.324 nan 8.380 nan 0.000 0.502 6 A N 0.523 123.146 122.820 -0.329 0.000 2.498 6 A HA 0.290 4.621 4.320 0.017 0.000 0.239 6 A C 0.323 177.785 177.584 -0.203 0.000 1.068 6 A CA -0.394 51.399 52.037 -0.406 0.000 0.766 6 A CB 0.294 18.749 19.000 -0.908 0.000 1.003 6 A HN 0.135 nan 8.150 nan 0.000 0.497 7 V N 2.611 122.431 119.914 -0.157 0.000 2.485 7 V HA 0.315 4.445 4.120 0.017 0.000 0.287 7 V C 1.066 177.145 176.094 -0.024 0.000 1.022 7 V CA 0.493 62.667 62.300 -0.209 0.000 1.067 7 V CB 0.015 31.431 31.823 -0.679 0.000 0.967 7 V HN 1.071 nan 8.190 nan 0.000 0.479 8 A N 4.686 127.508 122.820 0.002 0.000 2.286 8 A HA 0.712 5.043 4.320 0.017 0.000 0.286 8 A C 1.426 179.081 177.584 0.118 0.000 1.097 8 A CA 0.121 52.197 52.037 0.064 0.000 0.821 8 A CB 0.838 19.859 19.000 0.034 0.000 1.076 8 A HN 1.173 nan 8.150 nan 0.000 0.490 9 A N 0.585 123.485 122.820 0.133 0.000 2.019 9 A HA -0.090 4.240 4.320 0.017 0.000 0.219 9 A C 1.205 178.864 177.584 0.124 0.000 1.164 9 A CA 1.947 54.074 52.037 0.149 0.000 0.644 9 A CB -0.516 18.551 19.000 0.111 0.000 0.805 9 A HN 0.857 nan 8.150 nan 0.000 0.449 10 D N -0.519 119.936 120.400 0.091 0.000 2.328 10 D HA 0.007 4.657 4.640 0.017 0.000 0.221 10 D C 0.177 176.522 176.300 0.076 0.000 1.072 10 D CA -0.288 53.757 54.000 0.075 0.000 0.850 10 D CB -0.508 40.323 40.800 0.053 0.000 0.922 10 D HN 0.352 nan 8.370 nan 0.000 0.516 11 D N 0.594 121.050 120.400 0.093 0.000 2.493 11 D HA 0.051 4.701 4.640 0.017 0.000 0.240 11 D C 1.165 177.530 176.300 0.109 0.000 1.142 11 D CA 0.224 54.284 54.000 0.100 0.000 0.872 11 D CB 1.539 42.413 40.800 0.124 0.000 1.173 11 D HN 0.106 nan 8.370 nan 0.000 0.467 12 A N 3.593 126.457 122.820 0.073 0.000 1.933 12 A HA -0.144 4.187 4.320 0.017 0.000 0.218 12 A C 2.154 179.763 177.584 0.042 0.000 1.175 12 A CA 1.620 53.687 52.037 0.050 0.000 0.628 12 A CB -0.392 18.621 19.000 0.022 0.000 0.814 12 A HN 0.706 nan 8.150 nan 0.000 0.444 13 T N 0.248 114.822 114.554 0.034 0.000 2.777 13 T HA 0.010 4.371 4.350 0.017 0.000 0.266 13 T C 2.261 177.002 174.700 0.068 0.000 1.040 13 T CA 1.452 63.518 62.100 -0.057 0.000 1.141 13 T CB -0.458 68.243 68.868 -0.280 0.000 0.868 13 T HN 0.598 nan 8.240 nan 0.000 0.444 14 A N 1.337 124.343 122.820 0.311 0.000 1.892 14 A HA -0.096 4.235 4.320 0.017 0.000 0.218 14 A C 2.280 180.027 177.584 0.272 0.000 1.188 14 A CA 1.475 53.756 52.037 0.406 0.000 0.631 14 A CB -0.862 18.349 19.000 0.350 0.000 0.822 14 A HN 0.538 nan 8.150 nan 0.000 0.447 15 I N -0.449 120.227 120.570 0.177 0.000 2.252 15 I HA -0.256 3.924 4.170 0.017 0.000 0.245 15 I C 2.969 179.147 176.117 0.101 0.000 1.102 15 I CA 1.011 62.391 61.300 0.133 0.000 1.385 15 I CB -0.390 37.668 38.000 0.096 0.000 1.064 15 I HN 0.361 nan 8.210 nan 0.000 0.414 16 A N 0.835 123.693 122.820 0.063 0.000 1.933 16 A HA -0.130 4.201 4.320 0.017 0.000 0.218 16 A C 2.201 179.803 177.584 0.029 0.000 1.175 16 A CA 1.399 53.453 52.037 0.028 0.000 0.628 16 A CB -0.742 18.248 19.000 -0.017 0.000 0.814 16 A HN 0.435 nan 8.150 nan 0.000 0.444 17 L N -1.680 119.568 121.223 0.041 0.000 2.558 17 L HA 0.042 4.392 4.340 0.017 0.000 0.225 17 L C 0.231 177.162 176.870 0.101 0.000 1.128 17 L CA 0.395 55.255 54.840 0.032 0.000 0.868 17 L CB -0.203 41.853 42.059 -0.004 0.000 1.006 17 L HN 0.383 nan 8.230 nan 0.000 0.454 18 K N -0.839 119.660 120.400 0.165 0.000 3.117 18 K HA -0.268 4.062 4.320 0.017 0.000 0.269 18 K C -0.130 176.651 176.600 0.302 0.000 1.098 18 K CA 0.419 56.841 56.287 0.225 0.000 0.785 18 K CB -2.187 30.464 32.500 0.251 0.000 1.242 18 K HN 0.240 nan 8.250 nan 0.000 0.491 19 Y N 1.989 122.398 120.300 0.181 0.000 2.411 19 Y HA 0.227 4.786 4.550 0.016 0.000 0.333 19 Y C 0.235 176.251 175.900 0.193 0.000 1.186 19 Y CA -0.186 58.032 58.100 0.197 0.000 1.381 19 Y CB 0.663 39.244 38.460 0.202 0.000 1.273 19 Y HN 0.179 nan 8.280 nan 0.000 0.546 20 N N 4.515 122.924 118.700 -0.484 0.000 2.310 20 N HA 0.069 4.819 4.740 0.017 0.000 0.292 20 N C -0.056 174.973 175.510 -0.801 0.000 1.049 20 N CA -0.444 52.331 53.050 -0.458 0.000 0.849 20 N CB 1.881 40.297 38.487 -0.118 0.000 1.532 20 N HN 0.932 nan 8.380 nan 0.000 0.479 21 Q N 0.923 120.372 119.800 -0.585 0.000 2.437 21 Q HA -0.034 4.317 4.340 0.017 0.000 0.210 21 Q C -0.582 175.315 176.000 -0.171 0.000 0.972 21 Q CA 1.122 56.736 55.803 -0.315 0.000 0.903 21 Q CB 0.205 28.956 28.738 0.022 0.000 0.967 21 Q HN 0.316 nan 8.270 nan 0.000 0.486 22 D N -0.187 120.123 120.400 -0.150 0.000 2.460 22 D HA 0.319 4.970 4.640 0.017 0.000 0.232 22 D C 0.300 176.538 176.300 -0.104 0.000 1.079 22 D CA -0.090 53.845 54.000 -0.108 0.000 0.864 22 D CB 1.336 42.084 40.800 -0.087 0.000 1.048 22 D HN 0.204 nan 8.370 nan 0.000 0.523 23 A N 2.778 125.551 122.820 -0.078 0.000 2.024 23 A HA -0.184 4.147 4.320 0.017 0.000 0.220 23 A C 2.021 179.497 177.584 -0.180 0.000 1.164 23 A CA 2.211 54.204 52.037 -0.073 0.000 0.643 23 A CB -0.763 18.227 19.000 -0.018 0.000 0.806 23 A HN 0.647 nan 8.150 nan 0.000 0.451 24 T N -2.368 112.088 114.554 -0.163 0.000 2.962 24 T HA -0.057 4.303 4.350 0.017 0.000 0.270 24 T C 1.470 176.077 174.700 -0.156 0.000 1.088 24 T CA 1.574 63.572 62.100 -0.169 0.000 1.127 24 T CB -0.253 68.531 68.868 -0.139 0.000 0.883 24 T HN 0.564 nan 8.240 nan 0.000 0.493 25 K N 1.682 122.003 120.400 -0.131 0.000 2.374 25 K HA 0.221 4.552 4.320 0.017 0.000 0.196 25 K C 1.201 177.736 176.600 -0.108 0.000 1.023 25 K CA 0.038 56.262 56.287 -0.105 0.000 1.103 25 K CB 0.438 32.893 32.500 -0.075 0.000 0.848 25 K HN 0.535 nan 8.250 nan 0.000 0.528 26 S N 0.730 116.339 115.700 -0.151 0.000 2.641 26 S HA 0.086 4.566 4.470 0.017 0.000 0.261 26 S C 0.709 175.150 174.600 -0.266 0.000 1.257 26 S CA -0.533 57.577 58.200 -0.150 0.000 0.983 26 S CB 0.860 63.976 63.200 -0.139 0.000 0.990 26 S HN 0.140 nan 8.310 nan 0.000 0.572 27 E N 0.156 120.206 120.200 -0.250 0.000 2.416 27 E HA 0.017 4.377 4.350 0.017 0.000 0.189 27 E C 1.928 178.172 176.600 -0.593 0.000 1.091 27 E CA -0.154 56.090 56.400 -0.261 0.000 0.889 27 E CB -0.158 29.541 29.700 -0.001 0.000 1.015 27 E HN 0.666 nan 8.360 nan 0.000 0.479 28 R N -0.016 119.769 120.500 -1.192 0.000 2.105 28 R HA -0.126 4.225 4.340 0.017 0.000 0.239 28 R C 1.780 177.737 176.300 -0.572 0.000 1.135 28 R CA 1.286 56.525 56.100 -1.435 0.000 0.967 28 R CB -0.744 28.451 30.300 -1.841 0.000 0.861 28 R HN 0.022 nan 8.270 nan 0.000 0.442 29 V N 1.865 121.534 119.914 -0.408 0.000 2.261 29 V HA -0.207 3.923 4.120 0.017 0.000 0.246 29 V C 2.797 178.805 176.094 -0.142 0.000 1.047 29 V CA 2.036 64.198 62.300 -0.231 0.000 1.015 29 V CB -0.818 30.892 31.823 -0.187 0.000 0.642 29 V HN 0.589 nan 8.190 nan 0.000 0.446 30 A N -0.126 122.617 122.820 -0.127 0.000 1.972 30 A HA -0.058 4.273 4.320 0.017 0.000 0.219 30 A C 2.372 179.950 177.584 -0.009 0.000 1.169 30 A CA 1.952 53.955 52.037 -0.056 0.000 0.635 30 A CB -0.667 18.308 19.000 -0.041 0.000 0.810 30 A HN 0.571 nan 8.150 nan 0.000 0.446 31 A N -0.972 121.851 122.820 0.006 0.000 1.930 31 A HA 0.352 4.683 4.320 0.017 0.000 0.217 31 A C 1.730 179.390 177.584 0.127 0.000 1.175 31 A CA 1.489 53.604 52.037 0.129 0.000 0.627 31 A CB -0.978 18.218 19.000 0.326 0.000 0.815 31 A HN 2.071 nan 8.150 nan 0.000 0.443 32 A N -0.564 122.300 122.820 0.072 0.000 2.610 32 A HA -0.175 4.156 4.320 0.017 0.000 0.299 32 A C 0.330 178.000 177.584 0.143 0.000 1.487 32 A CA 0.703 52.782 52.037 0.070 0.000 0.743 32 A CB -1.699 17.327 19.000 0.043 0.000 1.070 32 A HN 0.471 nan 8.150 nan 0.000 0.439 33 R N -0.044 120.598 120.500 0.237 0.000 2.623 33 R HA 0.262 4.612 4.340 0.017 0.000 0.271 33 R C -2.164 174.302 176.300 0.277 0.000 1.043 33 R CA -0.951 55.333 56.100 0.307 0.000 1.083 33 R CB -0.232 30.364 30.300 0.494 0.000 0.974 33 R HN 0.534 nan 8.270 nan 0.000 0.436 34 P HA 0.155 nan 4.420 nan 0.000 0.277 34 P C 0.461 177.945 177.300 0.308 0.000 1.240 34 P CA -0.009 63.219 63.100 0.213 0.000 0.798 34 P CB 0.992 32.781 31.700 0.147 0.000 0.979 35 G N -0.214 108.733 108.800 0.244 0.000 2.284 35 G HA2 -0.080 3.890 3.960 0.017 0.000 0.201 35 G HA3 -0.080 3.890 3.960 0.017 0.000 0.201 35 G C -0.665 174.397 174.900 0.270 0.000 0.998 35 G CA 0.041 45.291 45.100 0.250 0.000 0.651 35 G HN 0.657 nan 8.290 nan 0.000 0.489 36 L N 0.442 121.812 121.223 0.246 0.000 2.582 36 L HA 0.710 5.060 4.340 0.017 0.000 0.257 36 L C -2.489 174.391 176.870 0.017 0.000 0.974 36 L CA -1.652 53.270 54.840 0.137 0.000 0.851 36 L CB 1.725 43.910 42.059 0.210 0.000 1.424 36 L HN -0.106 nan 8.230 nan 0.000 0.412 37 P HA 0.111 nan 4.420 nan 0.000 0.262 37 P C -2.212 175.013 177.300 -0.124 0.000 1.182 37 P CA -0.576 62.495 63.100 -0.048 0.000 0.761 37 P CB 0.164 31.841 31.700 -0.039 0.000 0.795 38 P HA -0.199 nan 4.420 nan 0.000 0.218 38 P C 1.183 178.314 177.300 -0.280 0.000 1.148 38 P CA 1.333 64.299 63.100 -0.223 0.000 0.822 38 P CB -0.199 31.393 31.700 -0.180 0.000 0.784 39 E N 0.158 120.235 120.200 -0.206 0.000 2.516 39 E HA -0.141 4.219 4.350 0.017 0.000 0.199 39 E C 0.962 177.463 176.600 -0.164 0.000 1.069 39 E CA 0.934 57.216 56.400 -0.198 0.000 0.876 39 E CB -0.579 29.033 29.700 -0.147 0.000 0.843 39 E HN 0.411 nan 8.360 nan 0.000 0.530 40 E N 0.595 120.708 120.200 -0.145 0.000 2.476 40 E HA 0.065 4.425 4.350 0.017 0.000 0.199 40 E C -0.053 176.533 176.600 -0.023 0.000 1.021 40 E CA -0.144 56.219 56.400 -0.061 0.000 0.907 40 E CB 0.412 30.101 29.700 -0.019 0.000 0.974 40 E HN 0.316 nan 8.360 nan 0.000 0.489 41 Q N 0.916 120.564 119.800 -0.252 0.000 2.288 41 Q HA 0.229 4.579 4.340 0.017 0.000 0.258 41 Q C -0.454 175.573 176.000 0.045 0.000 0.957 41 Q CA 0.194 55.685 55.803 -0.520 0.000 0.919 41 Q CB 0.645 28.660 28.738 -1.206 0.000 1.185 41 Q HN 0.317 nan 8.270 nan 0.000 0.408 42 H N -2.637 116.487 119.070 0.091 0.000 2.918 42 H HA 0.297 4.862 4.556 0.015 0.000 0.303 42 H C -0.095 175.504 175.328 0.452 0.000 1.380 42 H CA -1.178 55.041 56.048 0.286 0.000 1.134 42 H CB 0.058 29.908 29.762 0.147 0.000 1.842 42 H HN 0.514 nan 8.280 nan 0.000 0.533 43 C N 0.273 119.790 119.300 0.361 0.000 2.411 43 C HA -0.093 4.377 4.460 0.017 0.000 0.279 43 C C 2.967 178.004 174.990 0.078 0.000 1.288 43 C CA 1.529 60.700 59.018 0.254 0.000 1.764 43 C CB -1.644 26.240 27.740 0.241 0.000 1.974 43 C HN 0.847 nan 8.230 nan 0.000 0.498 44 A N 2.273 125.013 122.820 -0.134 0.000 2.019 44 A HA -0.168 4.162 4.320 0.017 0.000 0.219 44 A C 1.524 179.030 177.584 -0.129 0.000 1.164 44 A CA 2.056 53.991 52.037 -0.170 0.000 0.644 44 A CB -0.518 18.343 19.000 -0.232 0.000 0.805 44 A HN 0.791 nan 8.150 nan 0.000 0.449 45 N N -1.603 117.035 118.700 -0.103 0.000 2.275 45 N HA 0.160 4.910 4.740 0.017 0.000 0.236 45 N C -0.327 175.237 175.510 0.090 0.000 1.154 45 N CA -0.212 52.876 53.050 0.063 0.000 0.866 45 N CB -0.927 37.652 38.487 0.154 0.000 1.093 45 N HN 0.270 nan 8.380 nan 0.000 0.515 46 C N 0.756 120.057 119.300 0.002 0.000 2.365 46 C HA 0.312 4.782 4.460 0.017 0.000 0.351 46 C C 1.950 176.772 174.990 -0.279 0.000 1.240 46 C CA -0.404 58.424 59.018 -0.316 0.000 2.062 46 C CB 0.966 28.636 27.740 -0.117 0.000 2.387 46 C HN 0.579 nan 8.230 nan 0.000 0.537 47 Q N 2.656 122.168 119.800 -0.478 0.000 2.181 47 Q HA -0.106 4.245 4.340 0.017 0.000 0.205 47 Q C 0.965 176.725 176.000 -0.401 0.000 0.980 47 Q CA 2.327 57.838 55.803 -0.486 0.000 0.862 47 Q CB -0.312 28.001 28.738 -0.709 0.000 0.905 47 Q HN 0.865 nan 8.270 nan 0.000 0.429 48 F N -0.520 119.342 119.950 -0.147 0.000 2.710 48 F HA 0.169 4.708 4.527 0.021 0.000 0.298 48 F C 1.189 176.969 175.800 -0.032 0.000 1.137 48 F CA 0.040 57.992 58.000 -0.080 0.000 1.444 48 F CB -0.215 38.743 39.000 -0.070 0.000 1.111 48 F HN 0.148 nan 8.300 nan 0.000 0.580 49 M N 1.675 121.341 119.600 0.110 0.000 2.228 49 M HA 0.098 4.588 4.480 0.017 0.000 0.351 49 M C -0.622 175.713 176.300 0.058 0.000 1.233 49 M CA 0.660 56.014 55.300 0.091 0.000 1.129 49 M CB 0.516 33.155 32.600 0.064 0.000 1.604 49 M HN 0.181 nan 8.290 nan 0.000 0.457 50 Q N 3.706 123.546 119.800 0.068 0.000 2.454 50 Q HA 0.423 4.774 4.340 0.017 0.000 0.255 50 Q C 0.446 176.476 176.000 0.049 0.000 1.034 50 Q CA -0.346 55.488 55.803 0.051 0.000 0.736 50 Q CB 1.300 30.072 28.738 0.056 0.000 1.210 50 Q HN 0.886 nan 8.270 nan 0.000 0.500 51 A N 2.390 125.232 122.820 0.036 0.000 2.119 51 A HA -0.122 4.208 4.320 0.017 0.000 0.217 51 A C 1.029 178.636 177.584 0.038 0.000 1.153 51 A CA 1.242 53.302 52.037 0.038 0.000 0.692 51 A CB 0.074 19.089 19.000 0.026 0.000 0.799 51 A HN 0.718 nan 8.150 nan 0.000 0.458 52 D N -0.351 120.069 120.400 0.033 0.000 2.463 52 D HA 0.409 5.060 4.640 0.017 0.000 0.224 52 D C 0.452 176.771 176.300 0.032 0.000 1.174 52 D CA 0.281 54.299 54.000 0.029 0.000 0.829 52 D CB -0.602 40.211 40.800 0.021 0.000 0.993 52 D HN 0.278 nan 8.370 nan 0.000 0.497 53 A N 0.572 123.417 122.820 0.041 0.000 2.483 53 A HA 0.494 4.824 4.320 0.017 0.000 0.238 53 A C 0.873 178.479 177.584 0.037 0.000 1.070 53 A CA -0.004 52.058 52.037 0.041 0.000 0.770 53 A CB 0.087 19.118 19.000 0.053 0.000 1.008 53 A HN 0.460 nan 8.150 nan 0.000 0.497 54 A N 0.982 123.819 122.820 0.028 0.000 2.531 54 A HA 0.471 4.801 4.320 0.017 0.000 0.236 54 A C 1.686 179.285 177.584 0.025 0.000 1.062 54 A CA 0.834 52.884 52.037 0.022 0.000 0.760 54 A CB -0.735 18.273 19.000 0.013 0.000 0.995 54 A HN 2.785 nan 8.150 nan 0.000 0.501 55 G N 0.395 109.210 108.800 0.024 0.000 2.184 55 G HA2 0.118 4.088 3.960 0.017 0.000 0.264 55 G HA3 0.118 4.088 3.960 0.017 0.000 0.264 55 G C 0.666 175.600 174.900 0.056 0.000 0.975 55 G CA 0.649 45.763 45.100 0.023 0.000 0.642 55 G HN 2.246 nan 8.290 nan 0.000 0.536 56 A N 0.037 122.900 122.820 0.071 0.000 2.425 56 A HA 0.725 5.055 4.320 0.017 0.000 0.242 56 A C 0.947 178.601 177.584 0.116 0.000 1.077 56 A CA 1.590 53.693 52.037 0.111 0.000 0.781 56 A CB 0.347 19.401 19.000 0.090 0.000 1.020 56 A HN 1.925 nan 8.150 nan 0.000 0.494 57 T N -2.068 112.584 114.554 0.163 0.000 2.773 57 T HA 0.469 4.829 4.350 0.017 0.000 0.278 57 T C 0.046 174.806 174.700 0.099 0.000 1.011 57 T CA -0.219 61.965 62.100 0.141 0.000 1.014 57 T CB 0.952 69.944 68.868 0.206 0.000 1.293 57 T HN 0.352 nan 8.240 nan 0.000 0.554 58 D N -0.269 120.170 120.400 0.065 0.000 2.348 58 D HA 0.035 4.685 4.640 0.017 0.000 0.216 58 D C 1.525 177.815 176.300 -0.017 0.000 0.970 58 D CA 0.793 54.810 54.000 0.028 0.000 0.889 58 D CB 0.169 40.982 40.800 0.022 0.000 0.912 58 D HN 0.777 nan 8.370 nan 0.000 0.524 59 E N -1.310 118.850 120.200 -0.067 0.000 2.166 59 E HA -0.016 4.345 4.350 0.017 0.000 0.192 59 E C -0.190 176.145 176.600 -0.442 0.000 0.967 59 E CA 0.098 56.320 56.400 -0.296 0.000 0.840 59 E CB 0.421 29.861 29.700 -0.434 0.000 0.795 59 E HN 0.087 nan 8.360 nan 0.000 0.470 60 W N 1.441 122.764 121.300 0.039 0.000 2.471 60 W HA 0.460 5.132 4.660 0.021 0.000 0.318 60 W C -0.419 176.117 176.519 0.027 0.000 1.034 60 W CA -0.860 56.503 57.345 0.031 0.000 1.224 60 W CB 1.404 30.875 29.460 0.018 0.000 1.335 60 W HN -0.283 nan 8.180 nan 0.000 0.452 61 K N 1.347 121.888 120.400 0.235 0.000 2.466 61 K HA 0.714 5.045 4.320 0.017 0.000 0.260 61 K C 0.217 176.896 176.600 0.131 0.000 1.011 61 K CA -1.265 55.110 56.287 0.147 0.000 0.871 61 K CB 2.061 34.620 32.500 0.098 0.000 1.404 61 K HN 0.553 nan 8.250 nan 0.000 0.450 62 G N -0.120 108.740 108.800 0.099 0.000 2.599 62 G HA2 0.379 4.349 3.960 0.017 0.000 0.264 62 G HA3 0.379 4.349 3.960 0.017 0.000 0.264 62 G C -0.946 174.017 174.900 0.106 0.000 1.200 62 G CA -0.249 44.905 45.100 0.091 0.000 0.896 62 G HN 0.537 nan 8.290 nan 0.000 0.536 63 C N 0.344 119.718 119.300 0.124 0.000 2.701 63 C HA 0.460 4.931 4.460 0.017 0.000 0.336 63 C C 1.263 176.337 174.990 0.140 0.000 1.123 63 C CA -0.594 58.523 59.018 0.165 0.000 1.326 63 C CB 0.882 28.765 27.740 0.239 0.000 1.833 63 C HN 0.939 nan 8.230 nan 0.000 0.473 64 Q N 2.296 122.173 119.800 0.130 0.000 2.226 64 Q HA -0.090 4.260 4.340 0.017 0.000 0.204 64 Q C 1.396 177.363 176.000 -0.055 0.000 0.975 64 Q CA 1.439 57.286 55.803 0.073 0.000 0.866 64 Q CB 0.096 28.939 28.738 0.175 0.000 0.915 64 Q HN 0.805 nan 8.270 nan 0.000 0.440 65 L N -0.975 120.151 121.223 -0.161 0.000 2.554 65 L HA 0.065 4.415 4.340 0.017 0.000 0.226 65 L C 0.143 176.704 176.870 -0.516 0.000 1.137 65 L CA 0.199 54.803 54.840 -0.393 0.000 0.863 65 L CB 0.255 41.956 42.059 -0.596 0.000 0.985 65 L HN 0.106 nan 8.230 nan 0.000 0.451 66 F N 0.570 120.445 119.950 -0.124 0.000 2.542 66 F HA 0.346 4.882 4.527 0.016 0.000 0.323 66 F C -2.161 173.597 175.800 -0.071 0.000 1.411 66 F CA -2.386 55.548 58.000 -0.109 0.000 1.124 66 F CB 0.235 39.152 39.000 -0.139 0.000 1.331 66 F HN -0.173 nan 8.300 nan 0.000 0.560 67 P HA 0.136 nan 4.420 nan 0.000 0.265 67 P C 1.011 178.335 177.300 0.040 0.000 1.193 67 P CA 0.990 64.109 63.100 0.032 0.000 0.765 67 P CB 0.963 32.660 31.700 -0.005 0.000 0.823 68 G N 1.557 110.377 108.800 0.033 0.000 2.179 68 G HA2 -0.249 3.721 3.960 0.017 0.000 0.260 68 G HA3 -0.249 3.721 3.960 0.017 0.000 0.260 68 G C 0.121 175.031 174.900 0.018 0.000 0.977 68 G CA 0.272 45.385 45.100 0.020 0.000 0.641 68 G HN 0.589 nan 8.290 nan 0.000 0.533 69 K N -0.977 119.445 120.400 0.036 0.000 2.378 69 K HA 0.851 5.181 4.320 0.017 0.000 0.244 69 K C -0.542 176.058 176.600 0.000 0.000 1.039 69 K CA -0.994 55.295 56.287 0.003 0.000 0.863 69 K CB 1.730 34.233 32.500 0.006 0.000 1.326 69 K HN 0.078 nan 8.250 nan 0.000 0.460 70 L N 2.381 123.582 121.223 -0.036 0.000 2.381 70 L HA 0.446 4.797 4.340 0.017 0.000 0.274 70 L C -0.512 176.410 176.870 0.086 0.000 0.988 70 L CA -1.122 53.751 54.840 0.054 0.000 0.824 70 L CB 1.369 43.488 42.059 0.100 0.000 1.263 70 L HN 0.546 nan 8.230 nan 0.000 0.410 71 I N -0.461 120.165 120.570 0.093 0.000 3.078 71 I HA 0.436 4.617 4.170 0.017 0.000 0.318 71 I C 0.084 176.393 176.117 0.319 0.000 1.016 71 I CA -0.442 60.928 61.300 0.116 0.000 1.130 71 I CB 0.390 38.358 38.000 -0.053 0.000 1.397 71 I HN 0.453 nan 8.210 nan 0.000 0.570 72 N N 1.292 120.105 118.700 0.188 0.000 2.455 72 N HA 0.161 4.911 4.740 0.017 0.000 0.280 72 N C 1.050 176.536 175.510 -0.039 0.000 1.055 72 N CA -0.160 52.751 53.050 -0.231 0.000 0.961 72 N CB 1.883 40.153 38.487 -0.361 0.000 1.121 72 N HN 0.740 nan 8.380 nan 0.000 0.476 73 V N 1.485 121.340 119.914 -0.098 0.000 2.688 73 V HA -0.099 4.032 4.120 0.017 0.000 0.256 73 V C 1.093 177.300 176.094 0.189 0.000 1.084 73 V CA 1.326 63.652 62.300 0.043 0.000 1.103 73 V CB -0.414 31.420 31.823 0.018 0.000 0.688 73 V HN 0.545 nan 8.190 nan 0.000 0.480 74 N N 1.402 120.144 118.700 0.071 0.000 2.322 74 N HA 0.219 4.970 4.740 0.017 0.000 0.194 74 N C 0.898 176.453 175.510 0.075 0.000 1.126 74 N CA 0.800 53.897 53.050 0.078 0.000 0.845 74 N CB 0.515 38.957 38.487 -0.076 0.000 0.976 74 N HN 0.694 nan 8.380 nan 0.000 0.475 75 G N -0.629 108.244 108.800 0.121 0.000 2.563 75 G HA2 0.341 4.312 3.960 0.017 0.000 0.283 75 G HA3 0.341 4.312 3.960 0.017 0.000 0.283 75 G C -1.188 173.881 174.900 0.282 0.000 1.309 75 G CA -0.333 44.815 45.100 0.079 0.000 1.022 75 G HN 0.280 nan 8.290 nan 0.000 0.501 76 W N -0.908 120.383 121.300 -0.015 0.000 3.419 76 W HA 0.460 5.127 4.660 0.012 0.000 0.298 76 W C -0.604 176.025 176.519 0.184 0.000 1.260 76 W CA -1.052 56.370 57.345 0.129 0.000 1.199 76 W CB 0.963 30.439 29.460 0.027 0.000 1.349 76 W HN 0.869 nan 8.180 nan 0.000 0.557 77 C N 2.501 121.504 119.300 -0.495 0.000 3.236 77 C HA 0.856 5.327 4.460 0.017 0.000 0.312 77 C C 1.046 175.115 174.990 -1.535 0.000 1.374 77 C CA -0.165 58.493 59.018 -0.601 0.000 1.455 77 C CB 1.331 29.086 27.740 0.026 0.000 1.834 77 C HN 1.320 nan 8.230 nan 0.000 0.460 78 A N 0.662 122.976 122.820 -0.843 0.000 2.239 78 A HA 0.184 4.515 4.320 0.017 0.000 0.209 78 A C 1.678 179.136 177.584 -0.209 0.000 1.171 78 A CA 1.420 53.169 52.037 -0.480 0.000 0.768 78 A CB -0.721 18.276 19.000 -0.004 0.000 0.790 78 A HN 1.013 nan 8.150 nan 0.000 0.478 79 S N -1.636 113.932 115.700 -0.220 0.000 2.575 79 S HA 0.034 4.515 4.470 0.017 0.000 0.215 79 S C 0.178 174.832 174.600 0.091 0.000 0.966 79 S CA -0.737 57.419 58.200 -0.074 0.000 0.911 79 S CB -0.308 62.758 63.200 -0.223 0.000 0.780 79 S HN 0.720 nan 8.310 nan 0.000 0.514 80 W N 2.812 124.002 121.300 -0.183 0.000 2.391 80 W HA 0.198 4.860 4.660 0.003 0.000 0.339 80 W C 0.315 176.889 176.519 0.091 0.000 1.252 80 W CA 1.270 58.587 57.345 -0.046 0.000 1.304 80 W CB 0.238 29.600 29.460 -0.165 0.000 1.179 80 W HN -0.070 nan 8.180 nan 0.000 0.567 81 T N 6.584 120.629 114.554 -0.848 0.000 2.932 81 T HA 0.304 4.664 4.350 0.017 0.000 0.318 81 T C -1.338 172.467 174.700 -1.491 0.000 1.265 81 T CA -1.035 60.511 62.100 -0.922 0.000 1.036 81 T CB 0.585 69.233 68.868 -0.366 0.000 1.209 81 T HN 0.397 nan 8.240 nan 0.000 0.484 82 L N 3.880 124.424 121.223 -1.132 0.000 2.455 82 L HA 0.424 4.774 4.340 0.017 0.000 0.272 82 L C 0.575 177.184 176.870 -0.435 0.000 1.174 82 L CA 0.224 54.655 54.840 -0.681 0.000 0.869 82 L CB 0.221 42.199 42.059 -0.136 0.000 1.130 82 L HN 0.663 nan 8.230 nan 0.000 0.474 83 K N 4.328 124.537 120.400 -0.318 0.000 2.472 83 K HA 0.451 4.781 4.320 0.017 0.000 0.280 83 K C -0.899 175.608 176.600 -0.155 0.000 1.028 83 K CA 0.585 56.736 56.287 -0.227 0.000 1.045 83 K CB 0.122 32.536 32.500 -0.144 0.000 0.902 83 K HN 0.825 nan 8.250 nan 0.000 0.478 84 A N 3.039 125.764 122.820 -0.158 0.000 2.594 84 A HA 0.705 5.035 4.320 0.017 0.000 0.296 84 A C -0.602 176.920 177.584 -0.103 0.000 1.056 84 A CA -0.124 51.847 52.037 -0.111 0.000 0.693 84 A CB 1.502 20.438 19.000 -0.107 0.000 1.278 84 A HN 1.011 nan 8.150 nan 0.000 0.408 85 G N 0.000 108.757 108.800 -0.071 0.000 5.446 85 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 85 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 85 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925