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 3cwb_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEND Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 I N -1.099 119.391 120.570 -0.134 0.000 2.396 2 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 2 I C 0.677 176.684 176.117 -0.183 0.000 1.056 2 I CA -0.509 60.737 61.300 -0.091 0.000 1.365 2 I CB 0.713 38.698 38.000 -0.025 0.000 1.407 2 I HN -0.119 nan 8.210 nan 0.000 0.509 3 H N 5.328 124.366 119.070 -0.052 0.000 2.855 3 H HA 0.311 4.867 4.556 -0.000 0.000 0.259 3 H C -0.139 175.174 175.328 -0.025 0.000 0.972 3 H CA 0.011 56.007 56.048 -0.088 0.000 1.213 3 H CB 0.485 30.130 29.762 -0.195 0.000 1.451 3 H HN 0.587 nan 8.280 nan 0.000 0.484 4 F N 1.233 121.244 119.950 0.101 0.000 2.439 4 F HA 0.282 4.809 4.527 -0.000 0.000 0.356 4 F C 1.280 177.097 175.800 0.029 0.000 1.161 4 F CA 0.434 58.467 58.000 0.055 0.000 1.151 4 F CB 0.800 39.822 39.000 0.038 0.000 1.222 4 F HN 0.312 nan 8.300 nan 0.000 0.558 5 G N 2.701 111.663 108.800 0.270 0.000 2.797 5 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.195 5 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.195 5 G C 0.761 175.718 174.900 0.096 0.000 1.026 5 G CA -0.490 44.687 45.100 0.129 0.000 0.759 5 G HN 0.491 nan 8.290 nan 0.000 0.475 6 N N 0.920 119.682 118.700 0.104 0.000 2.280 6 N HA 0.256 4.996 4.740 -0.000 0.000 0.192 6 N C 2.100 177.661 175.510 0.085 0.000 1.109 6 N CA 0.209 53.303 53.050 0.073 0.000 0.855 6 N CB 0.390 38.907 38.487 0.051 0.000 0.974 6 N HN 0.450 nan 8.380 nan 0.000 0.482 7 L N 0.701 121.991 121.223 0.112 0.000 1.900 7 L HA -0.097 4.243 4.340 -0.000 0.000 0.230 7 L C 1.100 178.004 176.870 0.057 0.000 1.089 7 L CA 1.268 56.163 54.840 0.091 0.000 0.807 7 L CB -0.362 41.766 42.059 0.115 0.000 0.895 7 L HN 0.099 nan 8.230 nan 0.000 0.430 8 A N -1.229 121.620 122.820 0.050 0.000 2.530 8 A HA 0.592 4.912 4.320 -0.000 0.000 0.288 8 A C -0.821 176.774 177.584 0.018 0.000 1.172 8 A CA -0.593 51.461 52.037 0.029 0.000 0.733 8 A CB 1.353 20.366 19.000 0.022 0.000 1.320 8 A HN 0.266 nan 8.150 nan 0.000 0.419 9 R N 0.727 121.231 120.500 0.007 0.000 2.198 9 R HA 0.576 4.916 4.340 -0.000 0.000 0.339 9 R C -1.640 174.649 176.300 -0.017 0.000 1.020 9 R CA -0.114 55.981 56.100 -0.008 0.000 0.864 9 R CB 0.599 30.893 30.300 -0.010 0.000 1.105 9 R HN 0.484 nan 8.270 nan 0.000 0.463 10 V N 5.210 125.105 119.914 -0.031 0.000 2.555 10 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 10 V C -0.051 175.987 176.094 -0.094 0.000 1.038 10 V CA -0.827 61.447 62.300 -0.042 0.000 0.887 10 V CB 1.892 33.697 31.823 -0.030 0.000 0.991 10 V HN 0.760 nan 8.190 nan 0.000 0.434 11 R N 1.739 122.168 120.500 -0.119 0.000 2.628 11 R HA 0.571 4.911 4.340 -0.000 0.000 0.288 11 R C -0.777 175.367 176.300 -0.261 0.000 0.980 11 R CA -0.956 54.953 56.100 -0.317 0.000 0.891 11 R CB 1.341 31.352 30.300 -0.482 0.000 1.188 11 R HN 1.034 nan 8.270 nan 0.000 0.450 12 H N 0.982 120.043 119.070 -0.015 0.000 2.944 12 H HA -0.136 4.420 4.556 -0.000 0.000 0.313 12 H C -0.873 174.442 175.328 -0.022 0.000 1.293 12 H CA 0.421 56.459 56.048 -0.017 0.000 1.173 12 H CB -1.335 28.422 29.762 -0.008 0.000 1.420 12 H HN 0.412 nan 8.280 nan 0.000 0.432 13 I N 1.530 122.120 120.570 0.032 0.000 2.447 13 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 13 I C 0.157 176.242 176.117 -0.054 0.000 1.023 13 I CA -0.712 60.591 61.300 0.005 0.000 1.083 13 I CB 1.657 39.656 38.000 -0.001 0.000 1.245 13 I HN 0.129 nan 8.210 nan 0.000 0.434 14 I N 5.445 125.962 120.570 -0.088 0.000 2.412 14 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 14 I C -0.093 175.832 176.117 -0.321 0.000 0.987 14 I CA -0.340 60.813 61.300 -0.245 0.000 1.180 14 I CB 2.109 39.927 38.000 -0.304 0.000 1.340 14 I HN 0.550 nan 8.210 nan 0.000 0.455 15 T N 1.969 116.276 114.554 -0.412 0.000 2.916 15 T HA 0.660 5.010 4.350 -0.000 0.000 0.298 15 T C -1.127 173.379 174.700 -0.322 0.000 1.031 15 T CA -0.811 61.134 62.100 -0.259 0.000 0.993 15 T CB 1.342 70.157 68.868 -0.087 0.000 1.045 15 T HN 0.281 nan 8.240 nan 0.000 0.454 16 Y N 0.469 120.771 120.300 0.003 0.000 2.425 16 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 16 Y C 0.219 176.120 175.900 0.002 0.000 0.969 16 Y CA -1.186 56.915 58.100 0.003 0.000 1.052 16 Y CB 2.202 40.665 38.460 0.005 0.000 1.215 16 Y HN 1.012 nan 8.280 nan 0.000 0.451 17 S N 2.440 118.234 115.700 0.156 0.000 2.607 17 S HA 0.853 5.323 4.470 -0.000 0.000 0.273 17 S C -1.476 173.165 174.600 0.067 0.000 1.148 17 S CA -1.113 57.140 58.200 0.088 0.000 0.833 17 S CB 1.745 64.978 63.200 0.053 0.000 1.130 17 S HN 0.553 nan 8.310 nan 0.000 0.470 18 L N 1.226 122.476 121.223 0.044 0.000 2.342 18 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 18 L C 0.642 177.528 176.870 0.028 0.000 1.008 18 L CA -0.969 53.895 54.840 0.040 0.000 0.818 18 L CB 1.861 43.941 42.059 0.035 0.000 1.296 18 L HN 0.848 nan 8.230 nan 0.000 0.427 19 S N 1.729 117.457 115.700 0.046 0.000 2.554 19 S HA 0.032 4.502 4.470 -0.000 0.000 0.290 19 S C -1.586 173.011 174.600 -0.004 0.000 1.309 19 S CA -0.522 57.710 58.200 0.053 0.000 1.047 19 S CB 0.725 64.007 63.200 0.137 0.000 0.828 19 S HN 0.449 nan 8.310 nan 0.000 0.509 20 P HA -0.027 nan 4.420 nan 0.000 0.217 20 P C 0.811 177.960 177.300 -0.252 0.000 1.150 20 P CA 1.236 64.178 63.100 -0.264 0.000 0.832 20 P CB -0.030 31.374 31.700 -0.493 0.000 0.787 21 F N -0.056 119.901 119.950 0.012 0.000 2.451 21 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 21 F C 2.055 177.861 175.800 0.011 0.000 1.101 21 F CA 0.998 59.005 58.000 0.011 0.000 1.436 21 F CB -0.767 38.239 39.000 0.010 0.000 1.074 21 F HN -0.023 nan 8.300 nan 0.000 0.553 22 E N 0.294 120.580 120.200 0.143 0.000 2.400 22 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 22 E C 0.674 177.305 176.600 0.052 0.000 1.012 22 E CA 0.209 56.664 56.400 0.092 0.000 0.875 22 E CB -0.099 29.646 29.700 0.076 0.000 0.859 22 E HN 0.560 nan 8.360 nan 0.000 0.498 23 Q N 0.121 119.937 119.800 0.027 0.000 2.359 23 Q HA 0.542 4.882 4.340 -0.000 0.000 0.275 23 Q C -0.524 175.478 176.000 0.004 0.000 1.082 23 Q CA -0.923 54.887 55.803 0.012 0.000 0.849 23 Q CB 1.412 30.151 28.738 0.001 0.000 1.377 23 Q HN -0.226 nan 8.270 nan 0.000 0.452 24 R N 0.458 120.962 120.500 0.007 0.000 2.442 24 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 24 R C 0.964 177.262 176.300 -0.004 0.000 1.069 24 R CA 0.472 56.577 56.100 0.008 0.000 1.022 24 R CB 0.598 30.908 30.300 0.016 0.000 0.976 24 R HN 0.869 nan 8.270 nan 0.000 0.443 25 A N 4.391 127.209 122.820 -0.003 0.000 1.879 25 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 25 A C 0.724 178.302 177.584 -0.009 0.000 1.368 25 A CA 1.484 53.514 52.037 -0.011 0.000 0.707 25 A CB -0.490 18.511 19.000 0.002 0.000 0.846 25 A HN 0.621 nan 8.150 nan 0.000 0.468 26 I N 0.452 121.023 120.570 0.001 0.000 2.497 26 I HA 0.402 4.571 4.170 -0.000 0.000 0.284 26 I C -2.580 173.543 176.117 0.010 0.000 1.060 26 I CA -1.560 59.739 61.300 -0.001 0.000 1.071 26 I CB 2.327 40.324 38.000 -0.005 0.000 1.216 26 I HN 0.239 nan 8.210 nan 0.000 0.442 27 P HA 0.456 nan 4.420 nan 0.000 0.295 27 P C -0.823 176.492 177.300 0.025 0.000 1.319 27 P CA -0.547 62.567 63.100 0.023 0.000 0.940 27 P CB 1.448 33.160 31.700 0.019 0.000 1.192 28 N N 0.949 119.680 118.700 0.052 0.000 2.740 28 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 28 N C 1.177 176.711 175.510 0.041 0.000 1.062 28 N CA 0.452 53.543 53.050 0.068 0.000 0.704 28 N CB -1.755 36.759 38.487 0.044 0.000 0.968 28 N HN 0.514 nan 8.380 nan 0.000 0.547 29 I N -1.311 119.272 120.570 0.022 0.000 2.502 29 I HA -0.271 3.899 4.170 -0.000 0.000 0.258 29 I C 1.432 177.279 176.117 -0.450 0.000 1.172 29 I CA 1.690 62.861 61.300 -0.215 0.000 1.430 29 I CB -0.289 37.534 38.000 -0.294 0.000 1.086 29 I HN 0.118 nan 8.210 nan 0.000 0.440 30 F N -0.400 119.555 119.950 0.008 0.000 2.592 30 F HA 0.018 4.545 4.527 -0.000 0.000 0.280 30 F C 2.603 178.402 175.800 -0.001 0.000 1.083 30 F CA 0.560 58.562 58.000 0.003 0.000 1.365 30 F CB -0.464 38.534 39.000 -0.004 0.000 1.100 30 F HN -0.076 nan 8.300 nan 0.000 0.633 31 S N -1.383 114.422 115.700 0.175 0.000 2.527 31 S HA -0.025 4.445 4.470 -0.000 0.000 0.222 31 S C 1.033 175.666 174.600 0.055 0.000 0.985 31 S CA 1.399 59.656 58.200 0.096 0.000 0.921 31 S CB 0.009 63.255 63.200 0.076 0.000 0.772 31 S HN 0.419 nan 8.310 nan 0.000 0.529 32 D N 0.071 120.495 120.400 0.039 0.000 2.119 32 D HA 0.391 5.031 4.640 -0.000 0.000 0.311 32 D C 1.781 178.083 176.300 0.003 0.000 1.155 32 D CA 0.574 54.587 54.000 0.021 0.000 1.036 32 D CB -0.500 40.312 40.800 0.020 0.000 1.855 32 D HN 0.202 nan 8.370 nan 0.000 0.523 33 A N 1.833 124.636 122.820 -0.027 0.000 1.827 33 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 33 A C 2.194 179.752 177.584 -0.043 0.000 1.212 33 A CA 1.479 53.486 52.037 -0.051 0.000 0.624 33 A CB -1.257 17.679 19.000 -0.106 0.000 0.853 33 A HN 0.314 nan 8.150 nan 0.000 0.450 34 L N 0.329 121.492 121.223 -0.100 0.000 1.963 34 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 34 L C -0.181 176.716 176.870 0.046 0.000 1.076 34 L CA 2.700 57.510 54.840 -0.050 0.000 0.772 34 L CB -2.232 39.754 42.059 -0.121 0.000 0.892 34 L HN 0.344 nan 8.230 nan 0.000 0.435 35 P HA -0.190 nan 4.420 nan 0.000 0.220 35 P C 0.894 178.272 177.300 0.130 0.000 1.142 35 P CA 1.567 64.709 63.100 0.070 0.000 0.801 35 P CB -0.127 31.594 31.700 0.034 0.000 0.764 36 N N -1.008 117.752 118.700 0.100 0.000 2.439 36 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 36 N C 1.831 177.407 175.510 0.111 0.000 1.029 36 N CA 0.492 53.600 53.050 0.097 0.000 0.886 36 N CB -0.320 38.199 38.487 0.054 0.000 1.057 36 N HN -0.005 nan 8.380 nan 0.000 0.437 37 V N 1.362 121.338 119.914 0.105 0.000 2.392 37 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 37 V C 2.134 178.330 176.094 0.170 0.000 1.059 37 V CA 1.433 63.798 62.300 0.109 0.000 1.051 37 V CB -0.506 31.372 31.823 0.091 0.000 0.658 37 V HN 0.496 nan 8.190 nan 0.000 0.455 38 W N 1.615 122.931 121.300 0.026 0.000 2.381 38 W HA -0.203 4.457 4.660 -0.000 0.000 0.321 38 W C 2.706 179.259 176.519 0.055 0.000 1.196 38 W CA 2.055 59.408 57.345 0.012 0.000 1.304 38 W CB -0.592 28.840 29.460 -0.046 0.000 1.166 38 W HN 0.162 nan 8.180 nan 0.000 0.473 39 R N 0.605 121.249 120.500 0.240 0.000 2.189 39 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 39 R C 2.489 178.788 176.300 -0.002 0.000 1.134 39 R CA 3.000 59.173 56.100 0.122 0.000 0.954 39 R CB -0.706 29.670 30.300 0.127 0.000 0.890 39 R HN 0.207 nan 8.270 nan 0.000 0.443 40 R N -0.569 119.945 120.500 0.024 0.000 2.097 40 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 40 R C 2.364 178.665 176.300 0.003 0.000 1.135 40 R CA 2.083 58.188 56.100 0.009 0.000 0.934 40 R CB -0.801 29.511 30.300 0.019 0.000 0.846 40 R HN 0.375 nan 8.270 nan 0.000 0.431 41 F N 1.588 121.401 119.950 -0.227 0.000 2.065 41 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 41 F C 2.507 178.090 175.800 -0.363 0.000 1.112 41 F CA 1.565 59.382 58.000 -0.306 0.000 1.212 41 F CB -0.101 38.657 39.000 -0.405 0.000 0.975 41 F HN -0.035 nan 8.300 nan 0.000 0.476 42 S N 0.200 115.811 115.700 -0.149 0.000 2.359 42 S HA -0.285 4.185 4.470 -0.000 0.000 0.222 42 S C 2.159 176.775 174.600 0.026 0.000 1.038 42 S CA 2.007 60.111 58.200 -0.161 0.000 1.051 42 S CB -0.719 62.316 63.200 -0.276 0.000 0.944 42 S HN 0.666 nan 8.310 nan 0.000 0.433 43 S N 0.766 116.464 115.700 -0.003 0.000 2.419 43 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 43 S C 1.671 176.286 174.600 0.024 0.000 1.019 43 S CA 0.846 59.052 58.200 0.009 0.000 0.982 43 S CB -0.318 62.880 63.200 -0.004 0.000 0.789 43 S HN 0.375 nan 8.310 nan 0.000 0.490 44 Q N 0.225 120.024 119.800 -0.002 0.000 2.339 44 Q HA 0.271 4.611 4.340 -0.000 0.000 0.205 44 Q C 2.339 178.294 176.000 -0.075 0.000 0.925 44 Q CA 0.617 56.390 55.803 -0.050 0.000 0.898 44 Q CB -0.643 28.028 28.738 -0.113 0.000 1.013 44 Q HN 0.503 nan 8.270 nan 0.000 0.504 45 V N 0.365 120.245 119.914 -0.057 0.000 2.688 45 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 45 V C 1.384 177.415 176.094 -0.105 0.000 1.084 45 V CA 1.393 63.618 62.300 -0.125 0.000 1.103 45 V CB -0.465 31.362 31.823 0.007 0.000 0.688 45 V HN 0.211 nan 8.190 nan 0.000 0.480 46 F N -0.295 119.609 119.950 -0.076 0.000 2.811 46 F HA 0.119 4.646 4.527 -0.000 0.000 0.301 46 F C 2.132 177.889 175.800 -0.071 0.000 1.151 46 F CA 0.799 58.766 58.000 -0.057 0.000 1.412 46 F CB 0.174 39.155 39.000 -0.031 0.000 1.113 46 F HN 0.117 nan 8.300 nan 0.000 0.579 47 K N -1.243 119.164 120.400 0.013 0.000 2.329 47 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 47 K C 1.814 178.334 176.600 -0.134 0.000 1.085 47 K CA 0.347 56.612 56.287 -0.037 0.000 0.961 47 K CB 0.172 32.651 32.500 -0.036 0.000 0.971 47 K HN -0.031 nan 8.250 nan 0.000 0.502 48 V N 1.459 121.242 119.914 -0.218 0.000 2.249 48 V HA -0.158 3.962 4.120 -0.000 0.000 0.239 48 V C 2.216 178.031 176.094 -0.464 0.000 1.038 48 V CA 2.056 64.119 62.300 -0.395 0.000 1.005 48 V CB -0.539 31.012 31.823 -0.454 0.000 0.646 48 V HN 0.329 nan 8.190 nan 0.000 0.455 49 A N 0.663 123.257 122.820 -0.377 0.000 1.870 49 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 49 A C 0.447 177.945 177.584 -0.143 0.000 1.224 49 A CA 2.771 54.652 52.037 -0.260 0.000 0.650 49 A CB -2.287 16.564 19.000 -0.247 0.000 0.836 49 A HN 0.521 nan 8.150 nan 0.000 0.454 50 P HA -0.253 nan 4.420 nan 0.000 0.211 50 P C -1.269 176.037 177.300 0.010 0.000 1.038 50 P CA 3.173 66.225 63.100 -0.080 0.000 0.988 50 P CB -1.039 30.614 31.700 -0.078 0.000 0.758 51 P HA -0.199 nan 4.420 nan 0.000 0.217 51 P C 1.597 179.067 177.300 0.283 0.000 1.148 51 P CA 1.779 64.953 63.100 0.123 0.000 0.828 51 P CB -0.600 31.166 31.700 0.109 0.000 0.783 52 F N -0.550 119.393 119.950 -0.012 0.000 2.075 52 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 52 F C 2.621 178.452 175.800 0.052 0.000 1.113 52 F CA 0.149 58.156 58.000 0.012 0.000 1.218 52 F CB -0.762 38.230 39.000 -0.013 0.000 0.984 52 F HN -0.162 nan 8.300 nan 0.000 0.472 53 L N 0.753 122.120 121.223 0.239 0.000 2.013 53 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 53 L C 2.505 179.482 176.870 0.179 0.000 1.073 53 L CA 2.165 57.097 54.840 0.155 0.000 0.753 53 L CB -1.257 40.834 42.059 0.053 0.000 0.890 53 L HN 0.114 nan 8.230 nan 0.000 0.432 54 G N -1.261 107.621 108.800 0.136 0.000 2.469 54 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 54 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 54 G C 1.564 176.539 174.900 0.125 0.000 1.136 54 G CA 1.022 46.187 45.100 0.109 0.000 0.759 54 G HN 0.667 nan 8.290 nan 0.000 0.562 55 A N 0.054 122.957 122.820 0.139 0.000 1.841 55 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 55 A C 2.156 179.835 177.584 0.159 0.000 1.195 55 A CA 1.673 53.772 52.037 0.105 0.000 0.611 55 A CB -0.923 18.093 19.000 0.026 0.000 0.835 55 A HN 0.442 nan 8.150 nan 0.000 0.443 56 Y N 0.846 121.201 120.300 0.091 0.000 2.062 56 Y HA -0.346 4.204 4.550 -0.000 0.000 0.273 56 Y C 2.030 178.019 175.900 0.147 0.000 1.206 56 Y CA 2.293 60.480 58.100 0.145 0.000 1.125 56 Y CB -0.497 38.026 38.460 0.105 0.000 0.951 56 Y HN 0.275 nan 8.280 nan 0.000 0.501 57 L N -0.937 120.451 121.223 0.276 0.000 1.933 57 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 57 L C 2.467 179.404 176.870 0.112 0.000 1.078 57 L CA 1.553 56.499 54.840 0.177 0.000 0.773 57 L CB -1.276 40.875 42.059 0.154 0.000 0.890 57 L HN 0.352 nan 8.230 nan 0.000 0.434 58 L N -0.762 120.537 121.223 0.127 0.000 2.064 58 L HA -0.319 4.021 4.340 -0.000 0.000 0.216 58 L C 2.532 179.537 176.870 0.224 0.000 1.077 58 L CA 1.985 56.926 54.840 0.168 0.000 0.766 58 L CB -0.893 41.235 42.059 0.115 0.000 0.890 58 L HN 0.325 nan 8.230 nan 0.000 0.435 59 Y N -0.140 120.152 120.300 -0.014 0.000 2.097 59 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 59 Y C 2.611 178.457 175.900 -0.091 0.000 1.152 59 Y CA 1.776 59.828 58.100 -0.082 0.000 1.136 59 Y CB -1.045 37.301 38.460 -0.190 0.000 0.975 59 Y HN 0.272 nan 8.280 nan 0.000 0.498 60 S N 0.113 115.524 115.700 -0.482 0.000 2.353 60 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 60 S C 1.621 176.107 174.600 -0.190 0.000 1.035 60 S CA 1.413 59.304 58.200 -0.516 0.000 1.025 60 S CB -1.039 61.934 63.200 -0.377 0.000 0.902 60 S HN 0.758 nan 8.310 nan 0.000 0.440 61 W N 2.339 123.547 121.300 -0.152 0.000 2.304 61 W HA -0.172 4.488 4.660 -0.000 0.000 0.328 61 W C 2.384 178.872 176.519 -0.051 0.000 1.242 61 W CA 1.792 59.094 57.345 -0.072 0.000 1.243 61 W CB -1.273 28.167 29.460 -0.033 0.000 1.170 61 W HN 0.274 nan 8.180 nan 0.000 0.460 62 G N -0.489 108.335 108.800 0.041 0.000 2.556 62 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 62 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 62 G C 1.454 176.181 174.900 -0.288 0.000 1.156 62 G CA 1.956 46.912 45.100 -0.240 0.000 0.766 62 G HN 0.385 nan 8.290 nan 0.000 0.583 63 T N 0.227 114.669 114.554 -0.187 0.000 2.668 63 T HA -0.087 4.263 4.350 -0.000 0.000 0.262 63 T C 2.501 177.109 174.700 -0.153 0.000 1.045 63 T CA 1.604 63.629 62.100 -0.126 0.000 1.152 63 T CB -0.230 68.491 68.868 -0.245 0.000 0.864 63 T HN 0.380 nan 8.240 nan 0.000 0.419 64 Q N 0.196 119.848 119.800 -0.247 0.000 2.112 64 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 64 Q C 2.303 178.143 176.000 -0.267 0.000 0.987 64 Q CA 1.777 57.447 55.803 -0.221 0.000 0.858 64 Q CB -0.133 28.491 28.738 -0.189 0.000 0.905 64 Q HN 0.462 nan 8.270 nan 0.000 0.420 65 E N 0.036 119.953 120.200 -0.471 0.000 2.204 65 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 65 E C 1.419 177.874 176.600 -0.242 0.000 0.989 65 E CA 0.742 56.851 56.400 -0.484 0.000 0.824 65 E CB -0.185 28.901 29.700 -1.024 0.000 0.756 65 E HN 0.328 nan 8.360 nan 0.000 0.477 66 F N 1.295 121.041 119.950 -0.340 0.000 2.128 66 F HA 0.017 4.544 4.527 -0.000 0.000 0.295 66 F C 1.894 177.604 175.800 -0.150 0.000 1.100 66 F CA 1.290 59.163 58.000 -0.212 0.000 1.260 66 F CB -0.163 38.733 39.000 -0.174 0.000 1.009 66 F HN -0.022 nan 8.300 nan 0.000 0.476 67 E N 0.443 120.480 120.200 -0.271 0.000 2.204 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 67 E C 2.346 178.792 176.600 -0.258 0.000 0.990 67 E CA 0.663 56.866 56.400 -0.330 0.000 0.821 67 E CB -0.444 29.149 29.700 -0.178 0.000 0.750 67 E HN 0.457 nan 8.360 nan 0.000 0.477 68 R N 0.396 120.774 120.500 -0.203 0.000 2.073 68 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 68 R C 2.284 178.495 176.300 -0.148 0.000 1.120 68 R CA 0.585 56.595 56.100 -0.150 0.000 0.967 68 R CB -0.166 30.058 30.300 -0.127 0.000 0.862 68 R HN 0.128 nan 8.270 nan 0.000 0.436 69 L N 0.826 121.950 121.223 -0.166 0.000 2.549 69 L HA -0.080 4.260 4.340 -0.000 0.000 0.229 69 L C 1.971 178.742 176.870 -0.166 0.000 1.158 69 L CA 0.912 55.674 54.840 -0.131 0.000 0.842 69 L CB -0.057 41.954 42.059 -0.079 0.000 0.952 69 L HN 0.183 nan 8.230 nan 0.000 0.452 70 K N -0.602 119.653 120.400 -0.243 0.000 2.262 70 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 70 K C 0.735 177.254 176.600 -0.135 0.000 1.049 70 K CA -0.029 56.120 56.287 -0.230 0.000 0.979 70 K CB 0.323 32.624 32.500 -0.332 0.000 0.773 70 K HN 0.170 nan 8.250 nan 0.000 0.474 71 R N 2.412 122.841 120.500 -0.118 0.000 2.801 71 R HA 0.044 4.384 4.340 -0.000 0.000 0.273 71 R C 0.332 176.603 176.300 -0.047 0.000 1.080 71 R CA 0.239 56.296 56.100 -0.071 0.000 1.197 71 R CB 0.066 30.326 30.300 -0.067 0.000 1.109 71 R HN 0.181 nan 8.270 nan 0.000 0.535 72 K N 0.297 120.689 120.400 -0.013 0.000 2.138 72 K HA 0.285 4.605 4.320 -0.000 0.000 0.263 72 K C -0.414 176.171 176.600 -0.026 0.000 0.965 72 K CA -0.742 55.547 56.287 0.004 0.000 0.868 72 K CB 1.076 33.643 32.500 0.112 0.000 1.083 72 K HN 0.234 nan 8.250 nan 0.000 0.443 73 N N 3.691 122.336 118.700 -0.091 0.000 2.462 73 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 73 N C -1.602 173.809 175.510 -0.166 0.000 1.010 73 N CA -2.295 50.690 53.050 -0.109 0.000 0.939 73 N CB 1.043 39.460 38.487 -0.117 0.000 1.127 73 N HN 0.442 nan 8.380 nan 0.000 0.509 74 P HA -0.260 nan 4.420 nan 0.000 0.217 74 P C 0.700 177.944 177.300 -0.094 0.000 1.151 74 P CA 1.131 64.210 63.100 -0.035 0.000 0.849 74 P CB 0.072 31.780 31.700 0.014 0.000 0.787 75 A N -0.171 122.588 122.820 -0.101 0.000 2.285 75 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 75 A C 1.791 179.293 177.584 -0.138 0.000 1.188 75 A CA 1.620 53.603 52.037 -0.090 0.000 0.707 75 A CB -0.924 18.034 19.000 -0.070 0.000 0.771 75 A HN 0.190 nan 8.150 nan 0.000 0.488 76 D N -2.363 117.864 120.400 -0.287 0.000 2.392 76 D HA 0.076 4.716 4.640 -0.000 0.000 0.206 76 D C 0.532 176.673 176.300 -0.264 0.000 1.046 76 D CA 0.618 54.405 54.000 -0.355 0.000 0.865 76 D CB 0.074 40.528 40.800 -0.576 0.000 0.969 76 D HN 0.752 nan 8.370 nan 0.000 0.509 77 Y N 0.607 120.903 120.300 -0.007 0.000 2.481 77 Y HA 0.244 4.794 4.550 -0.000 0.000 0.247 77 Y C 1.507 177.403 175.900 -0.006 0.000 1.151 77 Y CA -0.219 57.877 58.100 -0.007 0.000 1.238 77 Y CB 0.809 39.264 38.460 -0.009 0.000 1.179 77 Y HN -0.187 nan 8.280 nan 0.000 0.524 78 E N 0.575 120.836 120.200 0.101 0.000 2.476 78 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 78 E C 0.513 177.141 176.600 0.047 0.000 1.064 78 E CA 0.187 56.625 56.400 0.063 0.000 0.866 78 E CB -0.071 29.648 29.700 0.032 0.000 0.952 78 E HN 0.677 nan 8.360 nan 0.000 0.492 79 N N 0.382 119.116 118.700 0.057 0.000 2.407 79 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 79 N C -0.198 175.342 175.510 0.050 0.000 1.079 79 N CA -0.265 52.810 53.050 0.042 0.000 0.882 79 N CB 0.521 39.027 38.487 0.032 0.000 1.106 79 N HN 0.021 nan 8.380 nan 0.000 0.461 80 D N 1.299 121.746 120.400 0.078 0.000 2.390 80 D HA 0.123 4.763 4.640 -0.000 0.000 0.236 80 D C 0.143 176.463 176.300 0.033 0.000 1.189 80 D CA 0.927 54.964 54.000 0.063 0.000 0.887 80 D CB 0.727 41.577 40.800 0.082 0.000 1.198 80 D HN 0.072 nan 8.370 nan 0.000 0.444 81 Q N 0.000 119.811 119.800 0.018 0.000 0.000 81 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 81 Q CB 0.000 28.744 28.738 0.009 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000