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 3i1t_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 F N 0.288 120.160 119.950 -0.130 0.000 2.781 2 F HA -0.123 4.404 4.527 -0.000 0.000 0.350 2 F C 0.175 175.860 175.800 -0.193 0.000 1.048 2 F CA 1.334 59.215 58.000 -0.198 0.000 1.134 2 F CB -1.951 36.873 39.000 -0.294 0.000 1.440 2 F HN 0.647 nan 8.300 nan 0.000 0.799 3 T N -0.140 114.423 114.554 0.014 0.000 2.829 3 T HA 0.918 5.268 4.350 0.000 0.000 0.280 3 T C -0.089 174.594 174.700 -0.027 0.000 0.999 3 T CA -0.757 61.323 62.100 -0.034 0.000 0.983 3 T CB 2.618 71.462 68.868 -0.040 0.000 0.968 3 T HN 0.287 nan 8.240 nan 0.000 0.446 4 I N 1.908 122.445 120.570 -0.055 0.000 2.934 4 I HA 0.483 4.653 4.170 0.000 0.000 0.306 4 I C -0.466 175.627 176.117 -0.040 0.000 1.110 4 I CA -1.308 59.975 61.300 -0.029 0.000 1.019 4 I CB 2.405 40.394 38.000 -0.017 0.000 1.227 4 I HN 0.633 nan 8.210 nan 0.000 0.434 5 N N 2.599 121.293 118.700 -0.011 0.000 2.479 5 N HA 0.683 5.423 4.740 0.000 0.000 0.285 5 N C -1.162 174.341 175.510 -0.012 0.000 1.075 5 N CA -0.159 52.882 53.050 -0.015 0.000 0.967 5 N CB 1.481 39.969 38.487 0.001 0.000 1.137 5 N HN 0.795 nan 8.380 nan 0.000 0.472 6 A N 2.361 125.163 122.820 -0.029 0.000 2.398 6 A HA 0.552 4.872 4.320 0.000 0.000 0.301 6 A C -0.828 176.743 177.584 -0.023 0.000 1.041 6 A CA -0.798 51.222 52.037 -0.029 0.000 0.711 6 A CB 1.057 20.022 19.000 -0.059 0.000 1.240 6 A HN 0.682 nan 8.150 nan 0.000 0.420 7 E N 0.501 120.693 120.200 -0.014 0.000 2.285 7 E HA 0.510 4.860 4.350 0.000 0.000 0.254 7 E C -0.033 176.561 176.600 -0.010 0.000 1.011 7 E CA -0.716 55.678 56.400 -0.009 0.000 0.873 7 E CB 1.434 31.134 29.700 0.000 0.000 1.229 7 E HN 0.729 nan 8.360 nan 0.000 0.422 8 V N -0.834 119.078 119.914 -0.005 0.000 2.498 8 V HA 0.456 4.576 4.120 0.000 0.000 0.279 8 V C 0.172 176.267 176.094 0.001 0.000 1.048 8 V CA -0.818 61.481 62.300 -0.002 0.000 0.967 8 V CB 0.202 32.026 31.823 0.001 0.000 0.988 8 V HN 0.598 nan 8.190 nan 0.000 0.473 9 R N 3.560 124.062 120.500 0.003 0.000 2.393 9 R HA 0.540 4.880 4.340 0.000 0.000 0.310 9 R C 0.151 176.456 176.300 0.009 0.000 0.968 9 R CA -0.789 55.315 56.100 0.005 0.000 0.867 9 R CB 1.361 31.663 30.300 0.003 0.000 1.124 9 R HN 0.884 nan 8.270 nan 0.000 0.450 10 K N 1.947 122.353 120.400 0.010 0.000 2.446 10 K HA 0.179 4.499 4.320 0.000 0.000 0.203 10 K C -0.655 175.951 176.600 0.011 0.000 1.027 10 K CA -0.153 56.140 56.287 0.010 0.000 1.166 10 K CB 0.421 32.926 32.500 0.009 0.000 0.869 10 K HN 0.720 nan 8.250 nan 0.000 0.504 11 E N 0.267 120.474 120.200 0.011 0.000 2.421 11 E HA 0.224 4.574 4.350 0.000 0.000 0.265 11 E C -1.132 175.475 176.600 0.011 0.000 0.990 11 E CA -1.036 55.371 56.400 0.011 0.000 0.874 11 E CB 1.304 31.011 29.700 0.011 0.000 1.646 11 E HN 0.227 nan 8.360 nan 0.000 0.451 12 Q N -1.109 118.696 119.800 0.008 0.000 2.894 12 Q HA 0.504 4.844 4.340 0.000 0.000 0.328 12 Q C -0.460 175.540 176.000 0.001 0.000 0.807 12 Q CA -0.320 55.486 55.803 0.004 0.000 0.831 12 Q CB 0.151 28.892 28.738 0.005 0.000 1.389 12 Q HN 0.884 nan 8.270 nan 0.000 0.489 13 G N 0.355 109.151 108.800 -0.006 0.000 2.825 13 G HA2 -0.281 3.679 3.960 0.000 0.000 0.684 13 G HA3 -0.281 3.679 3.960 0.000 0.000 0.684 13 G C 0.261 175.157 174.900 -0.007 0.000 1.528 13 G CA 0.266 45.361 45.100 -0.008 0.000 0.963 13 G HN 0.989 nan 8.290 nan 0.000 0.577 14 K N 0.649 121.044 120.400 -0.009 0.000 2.032 14 K HA -0.202 4.118 4.320 0.000 0.000 0.218 14 K C 2.768 179.372 176.600 0.008 0.000 1.054 14 K CA 3.007 59.292 56.287 -0.003 0.000 0.941 14 K CB -1.029 31.471 32.500 -0.002 0.000 0.720 14 K HN 1.298 nan 8.250 nan 0.000 0.449 15 G N 0.469 109.274 108.800 0.009 0.000 2.802 15 G HA2 -0.408 3.552 3.960 0.000 0.000 0.222 15 G HA3 -0.408 3.552 3.960 0.000 0.000 0.222 15 G C 1.614 176.525 174.900 0.018 0.000 1.248 15 G CA 2.308 47.416 45.100 0.014 0.000 0.787 15 G HN 0.608 nan 8.290 nan 0.000 0.643 16 A N -0.127 122.702 122.820 0.016 0.000 1.869 16 A HA -0.139 4.181 4.320 0.000 0.000 0.218 16 A C 2.694 180.294 177.584 0.026 0.000 1.203 16 A CA 3.155 55.203 52.037 0.019 0.000 0.638 16 A CB -1.079 17.930 19.000 0.015 0.000 0.831 16 A HN 0.753 nan 8.150 nan 0.000 0.450 17 S N -1.636 114.079 115.700 0.025 0.000 2.561 17 S HA 0.015 4.485 4.470 0.000 0.000 0.225 17 S C 1.886 176.519 174.600 0.055 0.000 0.977 17 S CA 0.640 58.861 58.200 0.034 0.000 0.926 17 S CB -0.369 62.844 63.200 0.023 0.000 0.769 17 S HN 0.540 nan 8.310 nan 0.000 0.533 18 R N 0.364 120.894 120.500 0.050 0.000 2.153 18 R HA 0.202 4.542 4.340 0.000 0.000 0.218 18 R C 2.135 178.477 176.300 0.070 0.000 1.072 18 R CA 0.717 56.856 56.100 0.065 0.000 0.990 18 R CB 0.033 30.364 30.300 0.052 0.000 0.889 18 R HN 0.373 nan 8.270 nan 0.000 0.452 19 R N 0.168 120.701 120.500 0.056 0.000 2.307 19 R HA 0.021 4.361 4.340 0.000 0.000 0.199 19 R C 1.650 177.989 176.300 0.065 0.000 1.000 19 R CA 0.491 56.624 56.100 0.054 0.000 1.023 19 R CB -0.002 30.322 30.300 0.040 0.000 0.908 19 R HN 0.213 nan 8.270 nan 0.000 0.473 20 L N 0.196 121.465 121.223 0.076 0.000 2.013 20 L HA -0.027 4.313 4.340 0.000 0.000 0.204 20 L C 2.442 179.398 176.870 0.143 0.000 1.081 20 L CA 1.053 55.950 54.840 0.094 0.000 0.751 20 L CB -0.578 41.529 42.059 0.080 0.000 0.901 20 L HN 0.037 nan 8.230 nan 0.000 0.440 21 R N 0.737 121.347 120.500 0.183 0.000 2.122 21 R HA -0.207 4.133 4.340 0.000 0.000 0.236 21 R C 2.109 178.518 176.300 0.183 0.000 1.129 21 R CA 1.760 58.020 56.100 0.267 0.000 0.925 21 R CB -0.822 29.642 30.300 0.273 0.000 0.850 21 R HN 0.393 nan 8.270 nan 0.000 0.431 22 A N 0.208 123.103 122.820 0.126 0.000 2.277 22 A HA 0.103 4.423 4.320 0.000 0.000 0.208 22 A C 1.309 178.934 177.584 0.068 0.000 1.202 22 A CA 1.291 53.377 52.037 0.082 0.000 0.762 22 A CB -0.149 18.893 19.000 0.070 0.000 0.770 22 A HN 0.434 nan 8.150 nan 0.000 0.487 23 A N -1.004 121.867 122.820 0.085 0.000 2.594 23 A HA 0.473 4.793 4.320 0.000 0.000 0.292 23 A C 0.466 178.099 177.584 0.082 0.000 1.026 23 A CA 0.232 52.310 52.037 0.069 0.000 0.983 23 A CB -0.508 18.528 19.000 0.060 0.000 1.233 23 A HN 0.547 nan 8.150 nan 0.000 0.519 24 N N -0.898 117.865 118.700 0.105 0.000 2.965 24 N HA -0.193 4.547 4.740 0.000 0.000 0.232 24 N C 0.327 175.941 175.510 0.173 0.000 0.913 24 N CA 1.615 54.736 53.050 0.118 0.000 0.981 24 N CB -1.034 37.495 38.487 0.070 0.000 1.077 24 N HN 0.655 nan 8.380 nan 0.000 0.589 25 K N 0.194 120.703 120.400 0.183 0.000 2.632 25 K HA 0.740 5.060 4.320 0.000 0.000 0.267 25 K C -0.477 176.299 176.600 0.294 0.000 1.028 25 K CA -0.481 55.923 56.287 0.196 0.000 1.045 25 K CB 0.977 33.551 32.500 0.122 0.000 1.400 25 K HN 0.114 nan 8.250 nan 0.000 0.522 26 F N 0.825 120.788 119.950 0.021 0.000 2.656 26 F HA 0.206 4.733 4.527 0.000 0.000 0.317 26 F C -3.155 172.638 175.800 -0.011 0.000 1.016 26 F CA -1.504 56.467 58.000 -0.049 0.000 1.097 26 F CB 1.309 40.154 39.000 -0.257 0.000 1.360 26 F HN 0.236 nan 8.300 nan 0.000 0.593 27 P HA 0.658 nan 4.420 nan 0.000 0.277 27 P C -1.213 175.680 177.300 -0.679 0.000 1.240 27 P CA -0.096 62.760 63.100 -0.406 0.000 0.798 27 P CB 2.022 33.699 31.700 -0.038 0.000 0.979 28 A N 1.742 124.279 122.820 -0.472 0.000 2.583 28 A HA 0.613 4.934 4.320 0.000 0.000 0.292 28 A C -1.136 176.290 177.584 -0.264 0.000 1.045 28 A CA -0.540 51.066 52.037 -0.719 0.000 0.672 28 A CB 0.409 18.982 19.000 -0.711 0.000 1.283 28 A HN 0.432 nan 8.150 nan 0.000 0.419 29 I N -1.260 119.167 120.570 -0.239 0.000 3.170 29 I HA 0.904 5.074 4.170 0.000 0.000 0.312 29 I C -0.406 175.603 176.117 -0.181 0.000 1.085 29 I CA -1.388 59.880 61.300 -0.053 0.000 0.999 29 I CB 1.227 39.318 38.000 0.153 0.000 1.233 29 I HN 0.580 nan 8.210 nan 0.000 0.467 30 I N 2.025 122.479 120.570 -0.192 0.000 2.769 30 I HA 0.662 4.832 4.170 0.000 0.000 0.298 30 I C -1.606 174.369 176.117 -0.236 0.000 1.128 30 I CA -0.637 60.471 61.300 -0.320 0.000 1.031 30 I CB 2.386 40.326 38.000 -0.101 0.000 1.235 30 I HN 0.801 nan 8.210 nan 0.000 0.423 31 Y N 2.641 122.988 120.300 0.078 0.000 2.673 31 Y HA 0.720 5.270 4.550 -0.000 0.000 0.357 31 Y C -0.494 175.436 175.900 0.049 0.000 1.211 31 Y CA -0.921 57.210 58.100 0.052 0.000 1.307 31 Y CB 0.053 38.541 38.460 0.047 0.000 1.384 31 Y HN 0.823 nan 8.280 nan 0.000 0.499 32 G N 0.592 109.595 108.800 0.339 0.000 2.601 32 G HA2 0.499 4.459 3.960 0.000 0.000 0.080 32 G HA3 0.499 4.459 3.960 0.000 0.000 0.080 32 G C 0.708 175.676 174.900 0.114 0.000 1.046 32 G CA 0.340 45.566 45.100 0.210 0.000 1.143 32 G HN 1.756 nan 8.290 nan 0.000 0.507 33 G N 1.040 109.890 108.800 0.082 0.000 3.809 33 G HA2 -0.294 3.666 3.960 0.000 0.000 0.276 33 G HA3 -0.294 3.666 3.960 0.000 0.000 0.276 33 G C 1.404 176.331 174.900 0.044 0.000 0.867 33 G CA 3.718 48.850 45.100 0.053 0.000 0.724 33 G HN 1.594 nan 8.290 nan 0.000 1.380 34 K N -0.550 119.873 120.400 0.039 0.000 2.504 34 K HA 0.334 4.654 4.320 0.000 0.000 0.203 34 K C 0.884 177.504 176.600 0.034 0.000 1.350 34 K CA 0.179 56.484 56.287 0.031 0.000 0.953 34 K CB 0.292 32.805 32.500 0.022 0.000 1.243 34 K HN 0.519 nan 8.250 nan 0.000 0.534 35 E N 1.829 122.053 120.200 0.039 0.000 2.461 35 E HA 0.096 4.446 4.350 0.000 0.000 0.263 35 E C -0.204 176.427 176.600 0.052 0.000 1.143 35 E CA -0.025 56.399 56.400 0.040 0.000 0.994 35 E CB 0.397 30.121 29.700 0.039 0.000 0.973 35 E HN 0.408 nan 8.360 nan 0.000 0.457 36 A N 2.763 125.610 122.820 0.046 0.000 2.386 36 A HA 0.248 4.568 4.320 0.000 0.000 0.248 36 A C -2.000 175.633 177.584 0.081 0.000 1.082 36 A CA -1.282 50.786 52.037 0.051 0.000 0.789 36 A CB -0.283 18.739 19.000 0.036 0.000 1.025 36 A HN 0.381 nan 8.150 nan 0.000 0.490 37 P HA 0.106 nan 4.420 nan 0.000 0.262 37 P C -0.824 176.554 177.300 0.130 0.000 1.182 37 P CA 0.170 63.368 63.100 0.164 0.000 0.761 37 P CB 0.289 32.066 31.700 0.130 0.000 0.795 38 L N 3.303 124.610 121.223 0.140 0.000 2.322 38 L HA 0.684 5.024 4.340 0.000 0.000 0.279 38 L C -0.572 176.341 176.870 0.072 0.000 1.036 38 L CA -0.659 54.225 54.840 0.074 0.000 0.807 38 L CB 1.504 43.584 42.059 0.035 0.000 1.226 38 L HN 0.498 nan 8.230 nan 0.000 0.433 39 A N 6.860 129.708 122.820 0.047 0.000 2.357 39 A HA 0.748 5.068 4.320 0.000 0.000 0.295 39 A C -0.692 176.899 177.584 0.012 0.000 1.121 39 A CA -0.524 51.538 52.037 0.043 0.000 0.742 39 A CB 0.460 19.492 19.000 0.053 0.000 1.181 39 A HN 0.739 nan 8.150 nan 0.000 0.454 40 I N -0.915 119.650 120.570 -0.009 0.000 3.567 40 I HA 0.891 5.061 4.170 0.000 0.000 0.302 40 I C -0.810 175.266 176.117 -0.069 0.000 1.158 40 I CA -0.805 60.476 61.300 -0.031 0.000 1.027 40 I CB 1.647 39.626 38.000 -0.035 0.000 1.363 40 I HN 0.705 nan 8.210 nan 0.000 0.480 41 E N 0.798 120.951 120.200 -0.078 0.000 2.447 41 E HA 0.636 4.986 4.350 0.000 0.000 0.279 41 E C -1.934 174.629 176.600 -0.061 0.000 1.053 41 E CA -0.580 55.737 56.400 -0.138 0.000 0.840 41 E CB 2.314 31.959 29.700 -0.092 0.000 1.409 41 E HN 0.781 nan 8.360 nan 0.000 0.461 42 L N -0.524 120.689 121.223 -0.017 0.000 2.532 42 L HA 0.547 4.887 4.340 0.000 0.000 0.245 42 L C -0.601 176.425 176.870 0.261 0.000 1.319 42 L CA -1.000 53.946 54.840 0.178 0.000 1.365 42 L CB 1.113 43.387 42.059 0.359 0.000 1.736 42 L HN 0.525 nan 8.230 nan 0.000 0.517 43 D N -1.381 119.191 120.400 0.287 0.000 2.375 43 D HA 0.201 4.841 4.640 0.000 0.000 0.247 43 D C 0.122 176.535 176.300 0.189 0.000 1.061 43 D CA -0.183 53.947 54.000 0.217 0.000 0.834 43 D CB 1.587 42.470 40.800 0.137 0.000 1.247 43 D HN 0.479 nan 8.370 nan 0.000 0.489 44 H N 2.148 121.266 119.070 0.080 0.000 2.568 44 H HA -0.068 4.488 4.556 0.000 0.000 0.281 44 H C 0.745 176.009 175.328 -0.108 0.000 1.028 44 H CA 0.944 56.938 56.048 -0.090 0.000 1.199 44 H CB 0.748 30.485 29.762 -0.043 0.000 1.352 44 H HN 0.327 nan 8.280 nan 0.000 0.605 45 D N -0.707 119.752 120.400 0.099 0.000 3.105 45 D HA -0.039 4.601 4.640 0.000 0.000 0.291 45 D C 1.829 178.158 176.300 0.048 0.000 1.218 45 D CA 0.261 54.292 54.000 0.052 0.000 1.029 45 D CB 0.370 41.196 40.800 0.043 0.000 1.207 45 D HN -0.004 nan 8.370 nan 0.000 0.437 46 K N 0.749 121.190 120.400 0.069 0.000 2.015 46 K HA -0.125 4.195 4.320 0.000 0.000 0.220 46 K C 2.055 178.719 176.600 0.107 0.000 1.055 46 K CA 1.362 57.700 56.287 0.084 0.000 0.951 46 K CB -0.837 31.719 32.500 0.094 0.000 0.725 46 K HN 0.032 nan 8.250 nan 0.000 0.449 47 V N 0.727 120.712 119.914 0.118 0.000 2.867 47 V HA -0.218 3.902 4.120 0.000 0.000 0.260 47 V C 2.097 178.226 176.094 0.058 0.000 1.099 47 V CA 1.513 63.910 62.300 0.162 0.000 1.122 47 V CB -0.531 31.415 31.823 0.204 0.000 0.708 47 V HN 0.306 nan 8.190 nan 0.000 0.490 48 M N 1.110 120.708 119.600 -0.002 0.000 2.098 48 M HA -0.057 4.423 4.480 0.000 0.000 0.262 48 M C 1.964 178.270 176.300 0.009 0.000 1.072 48 M CA 1.721 57.002 55.300 -0.033 0.000 1.133 48 M CB -0.750 31.836 32.600 -0.024 0.000 1.344 48 M HN 0.288 nan 8.290 nan 0.000 0.414 49 N N -0.417 118.310 118.700 0.046 0.000 2.244 49 N HA -0.112 4.628 4.740 0.000 0.000 0.183 49 N C 1.745 177.330 175.510 0.125 0.000 1.016 49 N CA 1.561 54.651 53.050 0.066 0.000 0.866 49 N CB -0.353 38.171 38.487 0.062 0.000 0.980 49 N HN 0.466 nan 8.380 nan 0.000 0.430 50 M N 0.662 120.380 119.600 0.196 0.000 2.099 50 M HA -0.195 4.285 4.480 0.000 0.000 0.262 50 M C 2.194 178.691 176.300 0.328 0.000 1.067 50 M CA 1.440 56.971 55.300 0.385 0.000 1.124 50 M CB -0.303 32.594 32.600 0.495 0.000 1.353 50 M HN 0.085 nan 8.290 nan 0.000 0.410 51 Q N 0.723 120.521 119.800 -0.003 0.000 2.364 51 Q HA -0.042 4.298 4.340 0.000 0.000 0.207 51 Q C 1.581 177.525 176.000 -0.094 0.000 0.970 51 Q CA 1.794 57.351 55.803 -0.411 0.000 0.888 51 Q CB -0.435 28.074 28.738 -0.382 0.000 0.951 51 Q HN 0.422 nan 8.270 nan 0.000 0.469 52 A N 0.539 123.365 122.820 0.010 0.000 2.016 52 A HA 0.030 4.350 4.320 0.000 0.000 0.217 52 A C 0.605 178.241 177.584 0.086 0.000 1.162 52 A CA 0.227 52.290 52.037 0.043 0.000 0.662 52 A CB -0.073 18.950 19.000 0.038 0.000 0.812 52 A HN 0.094 nan 8.150 nan 0.000 0.450 53 K N 1.077 121.561 120.400 0.140 0.000 2.382 53 K HA 0.272 4.592 4.320 0.000 0.000 0.286 53 K C 1.159 177.865 176.600 0.178 0.000 1.062 53 K CA 0.521 56.924 56.287 0.192 0.000 1.000 53 K CB 0.518 33.231 32.500 0.356 0.000 0.954 53 K HN 0.277 nan 8.250 nan 0.000 0.470 54 A N 4.351 127.261 122.820 0.150 0.000 2.148 54 A HA -0.239 4.081 4.320 0.000 0.000 0.222 54 A C 1.599 179.295 177.584 0.187 0.000 1.161 54 A CA 1.546 53.677 52.037 0.157 0.000 0.662 54 A CB -0.189 18.881 19.000 0.117 0.000 0.799 54 A HN 0.812 nan 8.150 nan 0.000 0.466 55 E N -1.986 118.337 120.200 0.206 0.000 2.007 55 E HA 0.144 4.494 4.350 0.000 0.000 0.204 55 E C 1.178 177.814 176.600 0.061 0.000 0.933 55 E CA 0.514 57.051 56.400 0.228 0.000 0.924 55 E CB -0.295 29.643 29.700 0.397 0.000 0.868 55 E HN 0.374 nan 8.360 nan 0.000 0.535 56 F N 0.227 119.906 119.950 -0.452 0.000 2.093 56 F HA -0.449 4.078 4.527 0.000 0.000 0.422 56 F C 1.746 176.974 175.800 -0.954 0.000 1.007 56 F CA 2.366 59.523 58.000 -1.405 0.000 1.756 56 F CB -1.443 36.725 39.000 -1.388 0.000 0.985 56 F HN 0.295 nan 8.300 nan 0.000 0.233 57 Y N 0.855 121.326 120.300 0.284 0.000 2.716 57 Y HA -0.001 4.549 4.550 0.000 0.000 0.302 57 Y C 2.252 178.197 175.900 0.075 0.000 1.160 57 Y CA 0.518 58.724 58.100 0.177 0.000 1.362 57 Y CB -0.875 37.658 38.460 0.123 0.000 0.988 57 Y HN 0.341 nan 8.280 nan 0.000 0.546 58 S N -0.022 115.722 115.700 0.074 0.000 2.213 58 S HA -0.101 4.369 4.470 0.000 0.000 0.164 58 S C 1.091 175.728 174.600 0.062 0.000 1.370 58 S CA 0.056 58.312 58.200 0.094 0.000 2.315 58 S CB -0.183 63.098 63.200 0.135 0.000 0.448 58 S HN 0.497 nan 8.310 nan 0.000 0.350 59 E N -0.296 119.939 120.200 0.059 0.000 3.136 59 E HA 0.185 4.535 4.350 0.000 0.000 0.271 59 E C -0.737 175.861 176.600 -0.003 0.000 1.454 59 E CA -0.203 56.222 56.400 0.043 0.000 1.194 59 E CB 0.351 30.089 29.700 0.064 0.000 1.175 59 E HN 0.339 nan 8.360 nan 0.000 0.726 60 V N 3.267 123.179 119.914 -0.005 0.000 2.352 60 V HA 0.061 4.181 4.120 0.000 0.000 0.253 60 V C 0.002 176.049 176.094 -0.079 0.000 1.083 60 V CA -0.044 62.236 62.300 -0.032 0.000 0.993 60 V CB -0.992 30.820 31.823 -0.018 0.000 1.111 60 V HN 0.341 nan 8.190 nan 0.000 0.490 61 L N 3.397 124.519 121.223 -0.168 0.000 2.678 61 L HA 0.271 4.611 4.340 0.000 0.000 0.276 61 L C 0.895 177.628 176.870 -0.229 0.000 1.142 61 L CA -0.064 54.610 54.840 -0.277 0.000 0.961 61 L CB -0.884 40.843 42.059 -0.554 0.000 1.291 61 L HN 0.656 nan 8.230 nan 0.000 0.476 62 T N 1.046 115.508 114.554 -0.153 0.000 2.855 62 T HA 0.492 4.842 4.350 0.000 0.000 0.290 62 T C -0.002 174.593 174.700 -0.174 0.000 0.941 62 T CA -0.496 61.517 62.100 -0.144 0.000 1.030 62 T CB 0.020 68.836 68.868 -0.087 0.000 0.935 62 T HN 0.363 nan 8.240 nan 0.000 0.564 63 I N 4.741 125.157 120.570 -0.256 0.000 2.269 63 I HA 0.183 4.353 4.170 0.000 0.000 0.293 63 I C 0.256 176.262 176.117 -0.186 0.000 1.106 63 I CA -0.692 60.448 61.300 -0.266 0.000 1.248 63 I CB 0.792 38.508 38.000 -0.474 0.000 1.444 63 I HN 0.452 nan 8.210 nan 0.000 0.497 64 V N 7.071 126.912 119.914 -0.121 0.000 2.585 64 V HA 0.202 4.322 4.120 0.000 0.000 0.296 64 V C 0.161 176.209 176.094 -0.077 0.000 1.035 64 V CA -0.214 62.034 62.300 -0.087 0.000 1.084 64 V CB 1.292 33.079 31.823 -0.060 0.000 0.953 64 V HN 0.477 nan 8.190 nan 0.000 0.483 65 V N 4.667 124.540 119.914 -0.067 0.000 2.524 65 V HA 0.502 4.622 4.120 0.000 0.000 0.297 65 V C -0.396 175.676 176.094 -0.036 0.000 1.035 65 V CA -0.509 61.760 62.300 -0.052 0.000 0.867 65 V CB 1.350 33.136 31.823 -0.061 0.000 1.004 65 V HN 0.987 nan 8.190 nan 0.000 0.426 66 D N 4.962 125.347 120.400 -0.026 0.000 2.705 66 D HA -0.148 4.492 4.640 0.000 0.000 0.240 66 D C 1.071 177.360 176.300 -0.019 0.000 1.137 66 D CA 1.858 55.847 54.000 -0.019 0.000 0.677 66 D CB -1.257 39.534 40.800 -0.015 0.000 1.049 66 D HN 1.947 nan 8.370 nan 0.000 0.427 67 G N 0.084 108.872 108.800 -0.021 0.000 2.160 67 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 67 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 67 G C 0.258 175.145 174.900 -0.022 0.000 1.008 67 G CA 1.332 46.421 45.100 -0.019 0.000 0.724 67 G HN 0.878 nan 8.290 nan 0.000 0.514 68 K N -1.248 119.136 120.400 -0.028 0.000 2.533 68 K HA 0.738 5.058 4.320 0.000 0.000 0.284 68 K C -0.836 175.739 176.600 -0.041 0.000 1.025 68 K CA -1.111 55.158 56.287 -0.030 0.000 0.900 68 K CB 1.595 34.081 32.500 -0.024 0.000 1.519 68 K HN 0.094 nan 8.250 nan 0.000 0.432 69 E N 1.853 122.028 120.200 -0.041 0.000 2.222 69 E HA 0.253 4.603 4.350 0.000 0.000 0.272 69 E C -0.062 176.506 176.600 -0.054 0.000 0.982 69 E CA -0.717 55.651 56.400 -0.053 0.000 0.842 69 E CB 1.195 30.867 29.700 -0.046 0.000 1.144 69 E HN 0.731 nan 8.360 nan 0.000 0.397 70 I N -0.555 119.971 120.570 -0.073 0.000 4.864 70 I HA 0.217 4.387 4.170 0.000 0.000 0.337 70 I C -0.097 175.978 176.117 -0.070 0.000 1.283 70 I CA -0.348 60.911 61.300 -0.069 0.000 1.350 70 I CB -0.738 37.210 38.000 -0.087 0.000 1.412 70 I HN 0.569 nan 8.210 nan 0.000 0.487 71 K N 3.199 123.547 120.400 -0.086 0.000 4.405 71 K HA -0.115 4.205 4.320 0.000 0.000 0.287 71 K C 0.078 176.633 176.600 -0.075 0.000 0.905 71 K CA 0.654 56.895 56.287 -0.076 0.000 0.867 71 K CB -1.159 31.316 32.500 -0.042 0.000 1.652 71 K HN 0.517 nan 8.250 nan 0.000 0.435 72 V N -1.154 118.681 119.914 -0.131 0.000 2.785 72 V HA 0.546 4.666 4.120 0.000 0.000 0.300 72 V C 0.406 176.496 176.094 -0.007 0.000 1.062 72 V CA -0.596 61.651 62.300 -0.090 0.000 1.029 72 V CB 1.893 33.568 31.823 -0.247 0.000 1.024 72 V HN 0.284 nan 8.190 nan 0.000 0.477 73 K N 2.538 122.996 120.400 0.096 0.000 2.259 73 K HA 0.690 5.010 4.320 0.000 0.000 0.252 73 K C -0.192 176.554 176.600 0.243 0.000 0.936 73 K CA -0.360 56.005 56.287 0.131 0.000 0.810 73 K CB 1.916 34.475 32.500 0.098 0.000 1.143 73 K HN 1.140 nan 8.250 nan 0.000 0.427 74 A N 3.406 126.404 122.820 0.297 0.000 2.484 74 A HA 0.047 4.367 4.320 0.000 0.000 0.268 74 A C 0.669 178.359 177.584 0.177 0.000 1.114 74 A CA 0.326 52.589 52.037 0.378 0.000 0.780 74 A CB 0.377 19.811 19.000 0.722 0.000 1.061 74 A HN 0.736 nan 8.150 nan 0.000 0.505 75 Q N 1.205 121.052 119.800 0.079 0.000 2.642 75 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 75 Q C -0.745 175.244 176.000 -0.019 0.000 0.845 75 Q CA 1.106 56.932 55.803 0.039 0.000 0.873 75 Q CB 0.512 29.292 28.738 0.071 0.000 1.190 75 Q HN 0.849 nan 8.270 nan 0.000 0.642 76 D N -0.534 119.835 120.400 -0.052 0.000 2.855 76 D HA 0.299 4.939 4.640 0.000 0.000 0.241 76 D C -1.556 174.684 176.300 -0.099 0.000 1.277 76 D CA -0.197 53.766 54.000 -0.062 0.000 0.918 76 D CB 2.814 43.612 40.800 -0.004 0.000 1.462 76 D HN -0.119 nan 8.370 nan 0.000 0.559 77 V N 2.798 122.642 119.914 -0.116 0.000 2.546 77 V HA 0.299 4.419 4.120 0.000 0.000 0.284 77 V C -0.467 175.609 176.094 -0.031 0.000 1.050 77 V CA -0.030 62.211 62.300 -0.098 0.000 0.981 77 V CB 1.525 33.265 31.823 -0.138 0.000 0.990 77 V HN 0.533 nan 8.190 nan 0.000 0.474 78 Q N 6.696 126.513 119.800 0.029 0.000 2.571 78 Q HA 0.347 4.687 4.340 0.000 0.000 0.243 78 Q C 0.613 176.656 176.000 0.072 0.000 1.055 78 Q CA -0.614 55.228 55.803 0.064 0.000 0.815 78 Q CB 0.606 29.420 28.738 0.126 0.000 1.151 78 Q HN 0.915 nan 8.270 nan 0.000 0.519 79 R N 1.319 121.839 120.500 0.033 0.000 2.847 79 R HA 0.185 4.525 4.340 0.000 0.000 0.157 79 R C -0.390 175.970 176.300 0.099 0.000 0.803 79 R CA -0.223 55.905 56.100 0.047 0.000 1.442 79 R CB -0.021 30.292 30.300 0.021 0.000 0.748 79 R HN 0.479 nan 8.270 nan 0.000 0.554 80 H N -0.545 118.532 119.070 0.010 0.000 2.524 80 H HA 0.292 4.848 4.556 -0.000 0.000 0.353 80 H C -1.965 173.382 175.328 0.030 0.000 1.136 80 H CA -2.028 54.030 56.048 0.016 0.000 1.193 80 H CB 2.139 31.886 29.762 -0.026 0.000 1.558 80 H HN 0.345 nan 8.280 nan 0.000 0.515 81 P HA -0.129 nan 4.420 nan 0.000 0.219 81 P C -0.315 177.191 177.300 0.343 0.000 1.146 81 P CA 1.833 64.958 63.100 0.042 0.000 0.808 81 P CB 0.144 31.838 31.700 -0.010 0.000 0.779 82 Y N -5.311 115.198 120.300 0.349 0.000 3.032 82 Y HA 0.350 4.900 4.550 0.000 0.000 0.232 82 Y C -0.002 175.996 175.900 0.163 0.000 1.107 82 Y CA -0.895 57.334 58.100 0.214 0.000 1.355 82 Y CB -0.296 38.237 38.460 0.123 0.000 1.413 82 Y HN -0.501 nan 8.280 nan 0.000 0.447 83 K N 4.381 124.270 120.400 -0.851 0.000 2.472 83 K HA 0.150 4.470 4.320 0.000 0.000 0.280 83 K C -2.651 173.643 176.600 -0.511 0.000 1.028 83 K CA -1.569 54.248 56.287 -0.784 0.000 1.045 83 K CB 0.133 31.949 32.500 -1.141 0.000 0.902 83 K HN 0.191 nan 8.250 nan 0.000 0.478 84 P HA -0.043 nan 4.420 nan 0.000 0.257 84 P C -0.419 176.767 177.300 -0.189 0.000 1.269 84 P CA 0.544 63.545 63.100 -0.165 0.000 1.122 84 P CB -0.041 31.593 31.700 -0.110 0.000 1.285 85 K N 1.298 121.618 120.400 -0.133 0.000 2.755 85 K HA 0.438 4.758 4.320 0.000 0.000 0.294 85 K C -1.504 175.170 176.600 0.125 0.000 1.060 85 K CA -1.027 55.252 56.287 -0.013 0.000 0.845 85 K CB 0.433 32.834 32.500 -0.166 0.000 1.539 85 K HN -0.004 nan 8.250 nan 0.000 0.379 86 L N -0.007 121.286 121.223 0.115 0.000 2.347 86 L HA 0.455 4.795 4.340 0.000 0.000 0.268 86 L C 0.656 177.472 176.870 -0.090 0.000 1.019 86 L CA -0.612 54.125 54.840 -0.172 0.000 0.806 86 L CB 1.423 43.109 42.059 -0.623 0.000 1.339 86 L HN 0.838 nan 8.230 nan 0.000 0.463 87 Q N -1.550 118.322 119.800 0.121 0.000 2.106 87 Q HA 0.174 4.514 4.340 0.000 0.000 0.230 87 Q C -0.912 175.393 176.000 0.508 0.000 0.720 87 Q CA -0.183 55.814 55.803 0.325 0.000 0.899 87 Q CB 1.774 30.647 28.738 0.225 0.000 1.232 87 Q HN 0.660 nan 8.270 nan 0.000 0.461 88 H N -0.334 118.970 119.070 0.391 0.000 2.961 88 H HA 0.442 4.998 4.556 -0.000 0.000 0.278 88 H C -1.935 173.447 175.328 0.091 0.000 1.338 88 H CA -0.748 55.394 56.048 0.156 0.000 1.373 88 H CB 0.917 30.683 29.762 0.006 0.000 1.915 88 H HN 0.127 nan 8.280 nan 0.000 0.500 89 I N 0.238 120.413 120.570 -0.658 0.000 2.841 89 I HA 0.456 4.626 4.170 0.000 0.000 0.298 89 I C -1.493 174.186 176.117 -0.729 0.000 1.304 89 I CA -0.987 60.014 61.300 -0.499 0.000 1.019 89 I CB 2.597 40.332 38.000 -0.442 0.000 1.282 89 I HN 0.480 nan 8.210 nan 0.000 0.432 90 D N 5.360 125.519 120.400 -0.403 0.000 2.411 90 D HA 0.469 5.109 4.640 0.000 0.000 0.225 90 D C -0.871 175.168 176.300 -0.435 0.000 1.156 90 D CA 0.323 54.144 54.000 -0.299 0.000 0.874 90 D CB 0.671 41.543 40.800 0.121 0.000 1.034 90 D HN 0.283 nan 8.370 nan 0.000 0.502 91 F N 1.404 121.128 119.950 -0.377 0.000 2.371 91 F HA 0.368 4.895 4.527 0.000 0.000 0.329 91 F C 1.194 176.724 175.800 -0.450 0.000 1.107 91 F CA -0.746 57.073 58.000 -0.303 0.000 1.137 91 F CB 0.861 39.714 39.000 -0.245 0.000 1.214 91 F HN 0.101 nan 8.300 nan 0.000 0.536 92 V N 1.070 121.008 119.914 0.039 0.000 3.624 92 V HA 0.639 4.759 4.120 0.000 0.000 0.297 92 V C 0.053 176.175 176.094 0.047 0.000 1.319 92 V CA -0.687 61.637 62.300 0.041 0.000 0.990 92 V CB 1.942 33.852 31.823 0.145 0.000 1.247 92 V HN 0.834 nan 8.190 nan 0.000 0.476 93 R N -0.508 120.036 120.500 0.073 0.000 2.769 93 R HA 0.709 5.049 4.340 0.000 0.000 0.191 93 R C 0.442 176.769 176.300 0.045 0.000 0.881 93 R CA 0.518 56.644 56.100 0.043 0.000 1.133 93 R CB 0.846 31.173 30.300 0.045 0.000 1.607 93 R HN 0.933 nan 8.270 nan 0.000 0.613 94 A N 0.000 122.858 122.820 0.063 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.068 52.037 0.052 0.000 0.836 94 A CB 0.000 19.028 19.000 0.047 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486