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 1c6o_1_B DATA FIRST_RESID 1 DATA SEQUENCE SADLALGKQT FEANCAACHA GGNNSVIPDH TLRKAAMEQF LQGGFNLEAI DATA SEQUENCE TYQVENGKGA MPAWSGTLDD DEIAAVAAYV YDQASGDKW 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 0.000 174.597 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 1.775 124.597 122.820 0.002 0.000 2.375 2 A HA 0.652 4.970 4.320 -0.004 0.000 0.291 2 A C -1.696 175.900 177.584 0.019 0.000 1.160 2 A CA -0.236 51.809 52.037 0.013 0.000 0.747 2 A CB 0.841 19.852 19.000 0.019 0.000 1.170 2 A HN 0.373 nan 8.150 nan 0.000 0.458 3 D N 3.350 123.761 120.400 0.019 0.000 2.435 3 D HA 0.223 4.860 4.640 -0.004 0.000 0.230 3 D C 0.886 177.198 176.300 0.021 0.000 1.215 3 D CA -0.108 53.900 54.000 0.014 0.000 0.947 3 D CB 0.174 40.978 40.800 0.006 0.000 1.048 3 D HN 0.500 nan 8.370 nan 0.000 0.512 4 L N 2.288 123.530 121.223 0.032 0.000 2.376 4 L HA -0.052 4.286 4.340 -0.004 0.000 0.219 4 L C 2.225 179.088 176.870 -0.013 0.000 1.133 4 L CA 0.623 55.498 54.840 0.058 0.000 0.816 4 L CB -0.194 41.924 42.059 0.099 0.000 0.933 4 L HN 0.373 nan 8.230 nan 0.000 0.449 5 A N 0.318 123.125 122.820 -0.023 0.000 1.872 5 A HA -0.173 4.144 4.320 -0.004 0.000 0.214 5 A C 2.167 179.708 177.584 -0.072 0.000 1.187 5 A CA 1.167 53.175 52.037 -0.049 0.000 0.614 5 A CB -0.532 18.452 19.000 -0.026 0.000 0.826 5 A HN 0.296 nan 8.150 nan 0.000 0.442 6 L N 0.329 121.525 121.223 -0.044 0.000 2.083 6 L HA 0.002 4.340 4.340 -0.004 0.000 0.209 6 L C 2.315 179.145 176.870 -0.067 0.000 1.083 6 L CA 2.222 57.036 54.840 -0.042 0.000 0.752 6 L CB -1.022 41.027 42.059 -0.017 0.000 0.899 6 L HN 0.300 nan 8.230 nan 0.000 0.433 7 G N -0.614 108.146 108.800 -0.067 0.000 2.459 7 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.217 7 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.217 7 G C 1.711 176.394 174.900 -0.361 0.000 1.183 7 G CA 0.937 45.989 45.100 -0.081 0.000 0.776 7 G HN 0.462 nan 8.290 nan 0.000 0.552 8 K N -0.331 119.704 120.400 -0.609 0.000 2.026 8 K HA -0.115 4.202 4.320 -0.004 0.000 0.208 8 K C 2.635 179.042 176.600 -0.322 0.000 1.048 8 K CA 1.350 57.115 56.287 -0.870 0.000 0.929 8 K CB -0.107 32.038 32.500 -0.592 0.000 0.713 8 K HN 0.168 nan 8.250 nan 0.000 0.439 9 Q N -0.055 119.638 119.800 -0.178 0.000 2.119 9 Q HA -0.096 4.242 4.340 -0.004 0.000 0.201 9 Q C 2.088 178.049 176.000 -0.065 0.000 0.972 9 Q CA 1.633 57.385 55.803 -0.084 0.000 0.847 9 Q CB -0.386 28.317 28.738 -0.060 0.000 0.903 9 Q HN 0.372 nan 8.270 nan 0.000 0.433 10 T N 1.088 115.598 114.554 -0.073 0.000 2.777 10 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 10 T C 1.474 176.122 174.700 -0.086 0.000 1.040 10 T CA 0.843 62.899 62.100 -0.073 0.000 1.141 10 T CB -0.363 68.471 68.868 -0.057 0.000 0.868 10 T HN 0.228 nan 8.240 nan 0.000 0.444 11 F N 2.039 121.892 119.950 -0.162 0.000 2.102 11 F HA -0.100 4.426 4.527 -0.003 0.000 0.298 11 F C 2.290 178.064 175.800 -0.042 0.000 1.105 11 F CA 1.450 59.405 58.000 -0.075 0.000 1.239 11 F CB -0.175 38.823 39.000 -0.003 0.000 0.991 11 F HN 0.183 nan 8.300 nan 0.000 0.474 12 E N -0.068 120.163 120.200 0.052 0.000 2.106 12 E HA -0.168 4.179 4.350 -0.004 0.000 0.192 12 E C 2.288 178.838 176.600 -0.084 0.000 0.984 12 E CA 0.964 57.371 56.400 0.011 0.000 0.806 12 E CB -0.377 29.361 29.700 0.064 0.000 0.750 12 E HN 0.492 nan 8.360 nan 0.000 0.458 13 A N 0.982 123.747 122.820 -0.091 0.000 2.016 13 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 13 A C 1.478 178.990 177.584 -0.120 0.000 1.162 13 A CA 1.432 53.421 52.037 -0.080 0.000 0.662 13 A CB -0.144 18.823 19.000 -0.054 0.000 0.812 13 A HN 0.167 nan 8.150 nan 0.000 0.450 14 N N -2.313 116.243 118.700 -0.241 0.000 2.382 14 N HA 0.059 4.796 4.740 -0.004 0.000 0.200 14 N C 1.053 176.302 175.510 -0.434 0.000 1.122 14 N CA 0.838 53.677 53.050 -0.352 0.000 0.870 14 N CB 0.378 38.477 38.487 -0.646 0.000 1.176 14 N HN 0.425 nan 8.380 nan 0.000 0.474 15 C N -0.031 118.939 119.300 -0.550 0.000 2.700 15 C HA 0.470 4.928 4.460 -0.004 0.000 0.297 15 C C 2.667 177.346 174.990 -0.519 0.000 1.293 15 C CA -0.244 58.431 59.018 -0.571 0.000 1.756 15 C CB -0.702 26.517 27.740 -0.869 0.000 2.210 15 C HN 0.442 nan 8.230 nan 0.000 0.553 16 A N 1.686 124.167 122.820 -0.565 0.000 1.986 16 A HA 0.011 4.328 4.320 -0.004 0.000 0.220 16 A C 2.366 179.883 177.584 -0.112 0.000 1.171 16 A CA 2.085 53.973 52.037 -0.248 0.000 0.640 16 A CB -0.846 18.107 19.000 -0.079 0.000 0.811 16 A HN 0.616 nan 8.150 nan 0.000 0.451 17 A N -1.524 121.227 122.820 -0.114 0.000 1.986 17 A HA -0.200 4.117 4.320 -0.004 0.000 0.220 17 A C 2.046 179.573 177.584 -0.095 0.000 1.171 17 A CA 1.978 53.973 52.037 -0.070 0.000 0.640 17 A CB -0.850 18.124 19.000 -0.043 0.000 0.811 17 A HN 0.688 nan 8.150 nan 0.000 0.451 18 C N -3.110 116.092 119.300 -0.164 0.000 3.364 18 C HA 0.313 4.770 4.460 -0.004 0.000 0.340 18 C C 1.158 175.916 174.990 -0.386 0.000 1.336 18 C CA -0.272 58.574 59.018 -0.287 0.000 1.778 18 C CB -0.627 26.872 27.740 -0.403 0.000 2.398 18 C HN 0.660 nan 8.230 nan 0.000 0.667 19 H N 0.769 119.797 119.070 -0.069 0.000 2.510 19 H HA 0.414 4.968 4.556 -0.004 0.000 0.266 19 H C 0.772 176.124 175.328 0.040 0.000 1.146 19 H CA 0.100 56.127 56.048 -0.034 0.000 0.993 19 H CB -0.052 29.721 29.762 0.018 0.000 1.727 19 H HN 0.361 nan 8.280 nan 0.000 0.590 20 A N 0.456 123.350 122.820 0.123 0.000 2.546 20 A HA 0.366 4.683 4.320 -0.004 0.000 0.243 20 A C 1.560 179.211 177.584 0.112 0.000 1.063 20 A CA 0.996 53.139 52.037 0.175 0.000 0.757 20 A CB -0.320 18.743 19.000 0.106 0.000 0.991 20 A HN 0.653 nan 8.150 nan 0.000 0.503 21 G N 1.138 110.046 108.800 0.178 0.000 2.155 21 G HA2 0.143 4.100 3.960 -0.004 0.000 0.257 21 G HA3 0.143 4.100 3.960 -0.004 0.000 0.257 21 G C 1.633 176.426 174.900 -0.179 0.000 0.983 21 G CA 0.985 46.161 45.100 0.126 0.000 0.676 21 G HN 2.866 nan 8.290 nan 0.000 0.528 22 G N -1.544 106.806 108.800 -0.750 0.000 2.143 22 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.248 22 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.248 22 G C 0.327 174.827 174.900 -0.667 0.000 0.991 22 G CA 0.832 44.925 45.100 -1.678 0.000 0.689 22 G HN 0.945 nan 8.290 nan 0.000 0.522 23 N N -0.056 118.485 118.700 -0.265 0.000 2.593 23 N HA 0.519 5.256 4.740 -0.004 0.000 0.304 23 N C -0.458 175.094 175.510 0.071 0.000 1.296 23 N CA -0.589 52.410 53.050 -0.085 0.000 0.950 23 N CB 0.545 39.003 38.487 -0.048 0.000 1.127 23 N HN 0.178 nan 8.380 nan 0.000 0.587 24 N N -0.266 118.458 118.700 0.040 0.000 2.558 24 N HA 0.078 4.815 4.740 -0.004 0.000 0.285 24 N C -0.142 175.336 175.510 -0.053 0.000 1.112 24 N CA -0.162 52.895 53.050 0.011 0.000 0.857 24 N CB 0.859 39.398 38.487 0.085 0.000 1.376 24 N HN 0.449 nan 8.380 nan 0.000 0.526 25 S N 1.120 116.757 115.700 -0.104 0.000 2.489 25 S HA 0.002 4.469 4.470 -0.004 0.000 0.228 25 S C 1.487 176.036 174.600 -0.085 0.000 0.995 25 S CA 0.486 58.638 58.200 -0.081 0.000 0.934 25 S CB 0.137 63.289 63.200 -0.081 0.000 0.771 25 S HN 0.226 nan 8.310 nan 0.000 0.522 26 V N 1.197 121.046 119.914 -0.108 0.000 2.341 26 V HA 0.281 4.399 4.120 -0.004 0.000 0.240 26 V C 0.792 176.825 176.094 -0.103 0.000 1.035 26 V CA 0.658 62.898 62.300 -0.100 0.000 1.033 26 V CB -0.248 31.511 31.823 -0.107 0.000 0.678 26 V HN 0.460 nan 8.190 nan 0.000 0.464 27 I N 1.191 121.690 120.570 -0.117 0.000 2.502 27 I HA 0.288 4.456 4.170 -0.004 0.000 0.276 27 I C -1.839 174.221 176.117 -0.095 0.000 1.057 27 I CA -2.244 58.958 61.300 -0.163 0.000 1.163 27 I CB 0.688 38.488 38.000 -0.334 0.000 1.288 27 I HN 0.127 nan 8.210 nan 0.000 0.479 28 P HA -0.242 nan 4.420 nan 0.000 0.222 28 P C 0.986 178.301 177.300 0.025 0.000 1.154 28 P CA 1.675 64.765 63.100 -0.016 0.000 0.874 28 P CB 0.208 31.898 31.700 -0.017 0.000 0.787 29 D N -3.135 117.290 120.400 0.043 0.000 2.349 29 D HA -0.108 4.529 4.640 -0.004 0.000 0.215 29 D C 0.578 176.986 176.300 0.181 0.000 1.016 29 D CA 0.517 54.592 54.000 0.124 0.000 0.870 29 D CB -1.294 39.599 40.800 0.155 0.000 0.917 29 D HN 0.325 nan 8.370 nan 0.000 0.524 30 H N 1.509 120.506 119.070 -0.122 0.000 2.640 30 H HA 0.182 4.736 4.556 -0.004 0.000 0.220 30 H C 0.470 175.835 175.328 0.061 0.000 1.852 30 H CA -0.230 55.779 56.048 -0.064 0.000 1.275 30 H CB 0.047 29.695 29.762 -0.190 0.000 1.675 30 H HN 0.172 nan 8.280 nan 0.000 0.523 31 T N -1.772 112.861 114.554 0.130 0.000 2.732 31 T HA 0.174 4.521 4.350 -0.004 0.000 0.287 31 T C 1.230 175.903 174.700 -0.046 0.000 0.993 31 T CA -0.829 61.290 62.100 0.031 0.000 0.966 31 T CB 1.052 69.901 68.868 -0.031 0.000 1.047 31 T HN 0.327 nan 8.240 nan 0.000 0.527 32 L N 0.359 121.452 121.223 -0.217 0.000 2.783 32 L HA 0.264 4.601 4.340 -0.004 0.000 0.236 32 L C 1.124 177.925 176.870 -0.114 0.000 1.225 32 L CA -0.288 54.418 54.840 -0.223 0.000 1.026 32 L CB -0.474 41.327 42.059 -0.430 0.000 1.314 32 L HN 0.452 nan 8.230 nan 0.000 0.489 33 R N 0.220 120.647 120.500 -0.121 0.000 2.532 33 R HA 0.191 4.528 4.340 -0.004 0.000 0.272 33 R C 0.973 177.137 176.300 -0.228 0.000 1.032 33 R CA -0.567 55.491 56.100 -0.071 0.000 1.089 33 R CB 1.620 31.883 30.300 -0.062 0.000 1.098 33 R HN -0.026 nan 8.270 nan 0.000 0.526 34 K N 1.517 121.697 120.400 -0.367 0.000 2.001 34 K HA -0.254 4.064 4.320 -0.004 0.000 0.214 34 K C 1.908 178.182 176.600 -0.543 0.000 1.050 34 K CA 2.117 57.942 56.287 -0.770 0.000 0.934 34 K CB -0.274 31.848 32.500 -0.630 0.000 0.718 34 K HN 0.686 nan 8.250 nan 0.000 0.443 35 A N 0.969 123.604 122.820 -0.309 0.000 1.873 35 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 35 A C 2.365 179.808 177.584 -0.235 0.000 1.193 35 A CA 2.429 54.329 52.037 -0.228 0.000 0.629 35 A CB -1.091 17.816 19.000 -0.154 0.000 0.826 35 A HN 0.565 nan 8.150 nan 0.000 0.447 36 A N -0.818 121.899 122.820 -0.171 0.000 1.883 36 A HA -0.185 4.132 4.320 -0.004 0.000 0.217 36 A C 2.314 179.824 177.584 -0.124 0.000 1.186 36 A CA 2.049 54.027 52.037 -0.098 0.000 0.624 36 A CB -0.576 18.467 19.000 0.071 0.000 0.822 36 A HN 0.554 nan 8.150 nan 0.000 0.444 37 M N -0.897 118.635 119.600 -0.112 0.000 2.117 37 M HA -0.170 4.307 4.480 -0.004 0.000 0.262 37 M C 2.043 178.324 176.300 -0.032 0.000 1.065 37 M CA 1.639 56.926 55.300 -0.021 0.000 1.114 37 M CB -0.503 32.119 32.600 0.037 0.000 1.361 37 M HN 0.493 nan 8.290 nan 0.000 0.408 38 E N -0.097 120.025 120.200 -0.129 0.000 2.160 38 E HA -0.273 4.074 4.350 -0.004 0.000 0.195 38 E C 1.975 178.494 176.600 -0.135 0.000 0.991 38 E CA 1.202 57.564 56.400 -0.063 0.000 0.810 38 E CB -0.186 29.458 29.700 -0.094 0.000 0.742 38 E HN 0.598 nan 8.360 nan 0.000 0.466 39 Q N -0.601 119.013 119.800 -0.310 0.000 2.204 39 Q HA -0.065 4.272 4.340 -0.004 0.000 0.198 39 Q C 1.245 176.925 176.000 -0.533 0.000 0.946 39 Q CA 0.853 56.342 55.803 -0.525 0.000 0.859 39 Q CB 0.274 28.473 28.738 -0.900 0.000 0.946 39 Q HN 0.196 nan 8.270 nan 0.000 0.474 40 F N -0.237 119.638 119.950 -0.125 0.000 2.694 40 F HA 0.207 4.732 4.527 -0.003 0.000 0.292 40 F C 0.332 176.120 175.800 -0.020 0.000 1.121 40 F CA -0.570 57.340 58.000 -0.151 0.000 1.352 40 F CB 0.196 38.873 39.000 -0.538 0.000 1.107 40 F HN 0.024 nan 8.300 nan 0.000 0.597 41 L N 2.139 123.467 121.223 0.175 0.000 2.361 41 L HA 0.162 4.499 4.340 -0.004 0.000 0.278 41 L C 0.577 177.543 176.870 0.160 0.000 1.113 41 L CA -0.081 54.871 54.840 0.188 0.000 0.849 41 L CB 0.209 42.390 42.059 0.204 0.000 1.155 41 L HN 0.162 nan 8.230 nan 0.000 0.452 42 Q N 4.877 124.778 119.800 0.168 0.000 2.262 42 Q HA 0.369 4.706 4.340 -0.004 0.000 0.272 42 Q C 0.769 176.837 176.000 0.114 0.000 1.076 42 Q CA 0.825 56.710 55.803 0.136 0.000 0.905 42 Q CB 0.209 29.039 28.738 0.154 0.000 1.182 42 Q HN 1.053 nan 8.270 nan 0.000 0.390 43 G N 2.607 111.451 108.800 0.073 0.000 2.231 43 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.206 43 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.206 43 G C 0.387 175.321 174.900 0.057 0.000 0.996 43 G CA -0.250 44.875 45.100 0.042 0.000 0.645 43 G HN 1.590 nan 8.290 nan 0.000 0.498 44 G N -0.955 107.899 108.800 0.091 0.000 2.712 44 G HA2 0.284 4.242 3.960 -0.004 0.000 0.683 44 G HA3 0.284 4.242 3.960 -0.004 0.000 0.683 44 G C -0.399 174.617 174.900 0.193 0.000 1.320 44 G CA 0.065 45.235 45.100 0.116 0.000 0.847 44 G HN 1.711 nan 8.290 nan 0.000 0.553 45 F N 3.234 123.224 119.950 0.067 0.000 2.462 45 F HA 0.589 5.113 4.527 -0.005 0.000 0.354 45 F C 0.499 176.416 175.800 0.195 0.000 1.192 45 F CA -0.896 57.172 58.000 0.112 0.000 1.173 45 F CB -0.713 38.325 39.000 0.064 0.000 1.402 45 F HN 0.918 nan 8.300 nan 0.000 0.595 46 N N 2.972 121.596 118.700 -0.127 0.000 2.927 46 N HA 0.217 4.954 4.740 -0.004 0.000 0.248 46 N C -0.269 175.133 175.510 -0.180 0.000 1.443 46 N CA -0.916 52.004 53.050 -0.217 0.000 0.870 46 N CB 0.505 38.909 38.487 -0.137 0.000 1.444 46 N HN 0.176 nan 8.380 nan 0.000 0.519 47 L N 0.019 121.024 121.223 -0.364 0.000 2.131 47 L HA 0.063 4.400 4.340 -0.004 0.000 0.210 47 L C 1.795 178.625 176.870 -0.068 0.000 1.092 47 L CA 1.869 56.563 54.840 -0.243 0.000 0.759 47 L CB -0.979 40.863 42.059 -0.362 0.000 0.903 47 L HN 0.699 nan 8.230 nan 0.000 0.435 48 E N -0.247 119.915 120.200 -0.064 0.000 2.051 48 E HA -0.177 4.170 4.350 -0.004 0.000 0.192 48 E C 2.198 178.844 176.600 0.078 0.000 0.991 48 E CA 1.385 57.787 56.400 0.004 0.000 0.799 48 E CB -0.358 29.327 29.700 -0.025 0.000 0.748 48 E HN 0.556 nan 8.360 nan 0.000 0.449 49 A N 1.102 123.966 122.820 0.074 0.000 1.877 49 A HA -0.169 4.148 4.320 -0.004 0.000 0.216 49 A C 2.390 180.094 177.584 0.200 0.000 1.186 49 A CA 1.423 53.545 52.037 0.142 0.000 0.620 49 A CB -0.749 18.329 19.000 0.130 0.000 0.822 49 A HN 0.211 nan 8.150 nan 0.000 0.443 50 I N -0.412 120.262 120.570 0.174 0.000 2.163 50 I HA -0.253 3.915 4.170 -0.004 0.000 0.243 50 I C 2.623 178.847 176.117 0.177 0.000 1.085 50 I CA 1.859 63.274 61.300 0.191 0.000 1.347 50 I CB -0.777 37.345 38.000 0.203 0.000 1.044 50 I HN 0.268 nan 8.210 nan 0.000 0.408 51 T N -0.182 114.463 114.554 0.152 0.000 2.746 51 T HA -0.257 4.090 4.350 -0.004 0.000 0.267 51 T C 1.806 176.610 174.700 0.174 0.000 1.039 51 T CA 1.548 63.734 62.100 0.143 0.000 1.142 51 T CB -0.498 68.436 68.868 0.111 0.000 0.866 51 T HN 0.307 nan 8.240 nan 0.000 0.444 52 Y N 1.654 122.002 120.300 0.081 0.000 2.165 52 Y HA -0.195 4.353 4.550 -0.004 0.000 0.286 52 Y C 2.740 178.704 175.900 0.107 0.000 1.155 52 Y CA 1.722 59.872 58.100 0.082 0.000 1.164 52 Y CB -0.417 38.083 38.460 0.067 0.000 0.978 52 Y HN 0.190 nan 8.280 nan 0.000 0.513 53 Q N -0.699 119.196 119.800 0.158 0.000 2.079 53 Q HA -0.142 4.195 4.340 -0.004 0.000 0.200 53 Q C 2.119 178.193 176.000 0.123 0.000 0.974 53 Q CA 2.088 57.960 55.803 0.114 0.000 0.840 53 Q CB -0.218 28.636 28.738 0.193 0.000 0.898 53 Q HN 0.388 nan 8.270 nan 0.000 0.430 54 V N 1.050 121.065 119.914 0.170 0.000 2.343 54 V HA -0.264 3.854 4.120 -0.004 0.000 0.247 54 V C 1.954 178.211 176.094 0.273 0.000 1.051 54 V CA 2.240 64.703 62.300 0.271 0.000 1.036 54 V CB -0.557 31.371 31.823 0.174 0.000 0.654 54 V HN 0.427 nan 8.190 nan 0.000 0.451 55 E N 0.411 120.668 120.200 0.095 0.000 2.047 55 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 55 E C 1.767 178.321 176.600 -0.077 0.000 0.987 55 E CA 1.403 57.815 56.400 0.021 0.000 0.799 55 E CB -0.159 29.511 29.700 -0.049 0.000 0.752 55 E HN 0.617 nan 8.360 nan 0.000 0.449 56 N N -0.203 118.370 118.700 -0.212 0.000 2.282 56 N HA 0.078 4.816 4.740 -0.004 0.000 0.185 56 N C 0.697 176.130 175.510 -0.128 0.000 1.099 56 N CA 0.798 53.709 53.050 -0.232 0.000 0.878 56 N CB 1.355 39.570 38.487 -0.453 0.000 0.993 56 N HN 0.139 nan 8.380 nan 0.000 0.481 57 G N 1.595 110.365 108.800 -0.050 0.000 2.828 57 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.463 57 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.463 57 G C -0.678 174.233 174.900 0.018 0.000 1.394 57 G CA -0.341 44.758 45.100 -0.002 0.000 0.862 57 G HN 0.342 nan 8.290 nan 0.000 0.540 58 K N -0.073 120.352 120.400 0.042 0.000 2.636 58 K HA 0.639 4.956 4.320 -0.004 0.000 0.286 58 K C 0.893 177.516 176.600 0.038 0.000 1.100 58 K CA 1.366 57.688 56.287 0.058 0.000 0.991 58 K CB 0.750 33.315 32.500 0.108 0.000 1.323 58 K HN 2.584 nan 8.250 nan 0.000 0.478 59 G N 3.028 111.836 108.800 0.014 0.000 2.602 59 G HA2 -0.405 3.553 3.960 -0.004 0.000 0.310 59 G HA3 -0.405 3.553 3.960 -0.004 0.000 0.310 59 G C 0.944 175.831 174.900 -0.021 0.000 1.183 59 G CA 0.765 45.860 45.100 -0.007 0.000 0.979 59 G HN 1.211 nan 8.290 nan 0.000 0.545 60 A N 0.042 122.845 122.820 -0.027 0.000 2.169 60 A HA 0.581 4.898 4.320 -0.004 0.000 0.212 60 A C 1.532 179.107 177.584 -0.014 0.000 1.153 60 A CA 1.594 53.610 52.037 -0.034 0.000 0.756 60 A CB -0.117 18.852 19.000 -0.051 0.000 0.813 60 A HN 1.086 nan 8.150 nan 0.000 0.471 61 M N 2.268 121.882 119.600 0.024 0.000 2.162 61 M HA 0.282 4.760 4.480 -0.004 0.000 0.356 61 M C -2.392 173.919 176.300 0.019 0.000 1.303 61 M CA -2.250 53.099 55.300 0.082 0.000 1.116 61 M CB 1.178 33.883 32.600 0.174 0.000 1.632 61 M HN -0.018 nan 8.290 nan 0.000 0.469 62 P HA 0.224 nan 4.420 nan 0.000 0.274 62 P C -1.434 175.595 177.300 -0.451 0.000 1.246 62 P CA -0.418 62.498 63.100 -0.305 0.000 0.795 62 P CB 0.528 31.923 31.700 -0.509 0.000 1.006 63 A N 0.447 122.965 122.820 -0.504 0.000 2.310 63 A HA 0.374 4.692 4.320 -0.004 0.000 0.299 63 A C -0.083 177.111 177.584 -0.649 0.000 1.147 63 A CA -0.603 51.206 52.037 -0.380 0.000 0.818 63 A CB -0.057 18.809 19.000 -0.223 0.000 1.096 63 A HN 0.637 nan 8.150 nan 0.000 0.495 64 W N 1.386 122.674 121.300 -0.019 0.000 3.103 64 W HA 0.193 4.851 4.660 -0.004 0.000 0.325 64 W C 0.703 177.217 176.519 -0.009 0.000 1.170 64 W CA 0.028 57.369 57.345 -0.007 0.000 1.712 64 W CB 0.222 29.687 29.460 0.009 0.000 1.068 64 W HN 0.558 nan 8.180 nan 0.000 0.592 65 S N 0.636 116.392 115.700 0.093 0.000 2.560 65 S HA 0.335 4.803 4.470 -0.004 0.000 0.284 65 S C 1.286 175.906 174.600 0.032 0.000 1.327 65 S CA 1.066 59.300 58.200 0.057 0.000 1.055 65 S CB 0.495 63.700 63.200 0.008 0.000 0.868 65 S HN 0.596 nan 8.310 nan 0.000 0.506 66 G N 2.362 111.188 108.800 0.043 0.000 2.189 66 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.267 66 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.267 66 G C 0.608 175.532 174.900 0.041 0.000 0.975 66 G CA 0.795 45.911 45.100 0.028 0.000 0.644 66 G HN 0.690 nan 8.290 nan 0.000 0.537 67 T N -0.647 113.959 114.554 0.087 0.000 3.125 67 T HA 0.429 4.777 4.350 -0.004 0.000 0.252 67 T C 0.998 175.796 174.700 0.164 0.000 0.981 67 T CA 0.557 62.734 62.100 0.130 0.000 1.069 67 T CB 0.390 69.359 68.868 0.167 0.000 1.091 67 T HN 0.257 nan 8.240 nan 0.000 0.460 68 L N 2.502 123.840 121.223 0.192 0.000 2.334 68 L HA 0.579 4.916 4.340 -0.004 0.000 0.270 68 L C -0.412 176.515 176.870 0.095 0.000 1.018 68 L CA -1.241 53.681 54.840 0.137 0.000 0.811 68 L CB 1.151 43.296 42.059 0.144 0.000 1.271 68 L HN 0.294 nan 8.230 nan 0.000 0.443 69 D N -1.416 119.023 120.400 0.065 0.000 2.332 69 D HA 0.065 4.702 4.640 -0.004 0.000 0.252 69 D C 0.525 176.855 176.300 0.050 0.000 1.050 69 D CA -0.629 53.402 54.000 0.051 0.000 0.970 69 D CB 0.705 41.527 40.800 0.037 0.000 1.141 69 D HN 0.614 nan 8.370 nan 0.000 0.485 70 D N 0.368 120.794 120.400 0.044 0.000 2.190 70 D HA -0.234 4.404 4.640 -0.004 0.000 0.200 70 D C 0.535 176.858 176.300 0.037 0.000 0.992 70 D CA 0.882 54.908 54.000 0.043 0.000 0.854 70 D CB -0.073 40.749 40.800 0.037 0.000 0.936 70 D HN 0.419 nan 8.370 nan 0.000 0.462 71 D N 1.328 121.746 120.400 0.030 0.000 2.117 71 D HA -0.104 4.533 4.640 -0.004 0.000 0.198 71 D C 2.042 178.358 176.300 0.026 0.000 0.982 71 D CA 0.826 54.841 54.000 0.024 0.000 0.828 71 D CB -0.129 40.682 40.800 0.018 0.000 0.967 71 D HN 0.466 nan 8.370 nan 0.000 0.464 72 E N 0.538 120.754 120.200 0.027 0.000 2.072 72 E HA -0.074 4.273 4.350 -0.004 0.000 0.191 72 E C 2.389 179.006 176.600 0.028 0.000 0.985 72 E CA 0.398 56.811 56.400 0.021 0.000 0.801 72 E CB 0.020 29.732 29.700 0.019 0.000 0.750 72 E HN 0.256 nan 8.360 nan 0.000 0.452 73 I N 1.160 121.757 120.570 0.045 0.000 2.286 73 I HA -0.270 3.897 4.170 -0.004 0.000 0.248 73 I C 2.497 178.651 176.117 0.061 0.000 1.115 73 I CA 0.913 62.248 61.300 0.058 0.000 1.392 73 I CB -0.244 37.805 38.000 0.082 0.000 1.065 73 I HN 0.100 nan 8.210 nan 0.000 0.418 74 A N 0.621 123.472 122.820 0.051 0.000 1.873 74 A HA -0.112 4.206 4.320 -0.004 0.000 0.215 74 A C 2.534 180.150 177.584 0.053 0.000 1.186 74 A CA 1.711 53.775 52.037 0.046 0.000 0.616 74 A CB -0.797 18.221 19.000 0.031 0.000 0.823 74 A HN 0.411 nan 8.150 nan 0.000 0.442 75 A N -0.841 122.009 122.820 0.049 0.000 1.898 75 A HA -0.002 4.316 4.320 -0.004 0.000 0.216 75 A C 2.305 179.951 177.584 0.103 0.000 1.181 75 A CA 1.697 53.769 52.037 0.058 0.000 0.620 75 A CB -1.059 17.960 19.000 0.031 0.000 0.819 75 A HN 0.682 nan 8.150 nan 0.000 0.442 76 V N -0.234 119.740 119.914 0.100 0.000 2.427 76 V HA -0.141 3.977 4.120 -0.004 0.000 0.248 76 V C 2.779 179.009 176.094 0.227 0.000 1.051 76 V CA 2.094 64.498 62.300 0.174 0.000 1.048 76 V CB -0.642 31.247 31.823 0.109 0.000 0.666 76 V HN 0.596 nan 8.190 nan 0.000 0.456 77 A N -0.197 122.718 122.820 0.158 0.000 1.898 77 A HA -0.045 4.272 4.320 -0.004 0.000 0.216 77 A C 2.419 180.108 177.584 0.175 0.000 1.181 77 A CA 2.026 54.160 52.037 0.161 0.000 0.620 77 A CB -0.958 18.108 19.000 0.111 0.000 0.819 77 A HN 0.753 nan 8.150 nan 0.000 0.442 78 A N -1.488 121.414 122.820 0.138 0.000 1.933 78 A HA -0.098 4.219 4.320 -0.004 0.000 0.218 78 A C 2.138 179.823 177.584 0.169 0.000 1.175 78 A CA 1.693 53.808 52.037 0.130 0.000 0.628 78 A CB -0.809 18.238 19.000 0.078 0.000 0.814 78 A HN 0.736 nan 8.150 nan 0.000 0.444 79 Y N 0.642 120.965 120.300 0.038 0.000 2.114 79 Y HA -0.189 4.359 4.550 -0.004 0.000 0.284 79 Y C 2.368 178.220 175.900 -0.079 0.000 1.143 79 Y CA 2.001 60.075 58.100 -0.044 0.000 1.135 79 Y CB -0.549 37.882 38.460 -0.047 0.000 0.980 79 Y HN 0.052 nan 8.280 nan 0.000 0.499 80 V N -0.161 119.775 119.914 0.036 0.000 2.332 80 V HA -0.334 3.783 4.120 -0.004 0.000 0.248 80 V C 2.112 178.249 176.094 0.070 0.000 1.055 80 V CA 2.321 64.664 62.300 0.072 0.000 1.038 80 V CB -1.110 30.887 31.823 0.289 0.000 0.651 80 V HN 0.618 nan 8.190 nan 0.000 0.450 81 Y N 1.254 121.576 120.300 0.038 0.000 2.181 81 Y HA -0.274 4.274 4.550 -0.005 0.000 0.288 81 Y C 2.360 178.259 175.900 -0.002 0.000 1.146 81 Y CA 2.281 60.415 58.100 0.058 0.000 1.164 81 Y CB -0.312 38.119 38.460 -0.048 0.000 0.982 81 Y HN 0.457 nan 8.280 nan 0.000 0.515 82 D N -1.125 119.249 120.400 -0.043 0.000 2.144 82 D HA -0.186 4.452 4.640 -0.004 0.000 0.200 82 D C 1.961 178.039 176.300 -0.371 0.000 0.978 82 D CA 1.304 55.210 54.000 -0.157 0.000 0.833 82 D CB -0.016 40.726 40.800 -0.097 0.000 0.961 82 D HN 0.305 nan 8.370 nan 0.000 0.470 83 Q N 0.094 119.511 119.800 -0.638 0.000 2.084 83 Q HA -0.098 4.239 4.340 -0.004 0.000 0.202 83 Q C 2.268 177.861 176.000 -0.679 0.000 0.978 83 Q CA 1.406 56.609 55.803 -1.000 0.000 0.844 83 Q CB -0.529 26.998 28.738 -2.019 0.000 0.898 83 Q HN 0.420 nan 8.270 nan 0.000 0.426 84 A N 1.436 124.068 122.820 -0.314 0.000 1.855 84 A HA -0.182 4.136 4.320 -0.004 0.000 0.215 84 A C 2.408 179.900 177.584 -0.153 0.000 1.191 84 A CA 2.287 54.286 52.037 -0.062 0.000 0.613 84 A CB -0.781 18.256 19.000 0.061 0.000 0.829 84 A HN 0.497 nan 8.150 nan 0.000 0.442 85 S N -0.568 115.036 115.700 -0.159 0.000 2.399 85 S HA 0.021 4.489 4.470 -0.004 0.000 0.231 85 S C 1.742 176.271 174.600 -0.119 0.000 1.022 85 S CA 1.299 59.429 58.200 -0.118 0.000 0.983 85 S CB -0.853 62.228 63.200 -0.198 0.000 0.803 85 S HN 0.757 nan 8.310 nan 0.000 0.480 86 G N 0.469 109.169 108.800 -0.167 0.000 3.042 86 G HA2 0.276 4.233 3.960 -0.004 0.000 0.212 86 G HA3 0.276 4.233 3.960 -0.004 0.000 0.212 86 G C -0.333 174.480 174.900 -0.144 0.000 1.166 86 G CA 0.074 45.087 45.100 -0.145 0.000 0.767 86 G HN 0.400 nan 8.290 nan 0.000 0.546 87 D N -0.506 119.808 120.400 -0.144 0.000 2.708 87 D HA -0.141 4.497 4.640 -0.004 0.000 0.236 87 D C 1.203 177.431 176.300 -0.119 0.000 1.146 87 D CA 0.875 54.820 54.000 -0.091 0.000 0.662 87 D CB -0.863 39.903 40.800 -0.057 0.000 1.059 87 D HN 0.458 nan 8.370 nan 0.000 0.428 88 K N -1.149 119.095 120.400 -0.261 0.000 2.374 88 K HA 0.099 4.417 4.320 -0.004 0.000 0.196 88 K C 0.802 177.236 176.600 -0.276 0.000 1.023 88 K CA -0.157 55.953 56.287 -0.294 0.000 1.103 88 K CB 0.371 32.629 32.500 -0.403 0.000 0.848 88 K HN 0.305 nan 8.250 nan 0.000 0.528 89 W N 0.000 121.230 121.300 -0.117 0.000 2.388 89 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 89 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 89 W CB 0.000 29.408 29.460 -0.087 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535