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 1xwd_1_E DATA FIRST_RESID 3 DATA SEQUENCE cELTNITIAI EKEEcRFcIS INTTWcAGYc YTRDLVYKDP ARPKIQKTcT DATA SEQUENCE FKELVYETVR VPGcAHHADS LYTYPVATQc HcGKcDSDST DcTVRGLGPS DATA SEQUENCE YcSFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.152 174.090 0.103 0.000 1.270 3 c CA 0.000 56.395 56.329 0.110 0.000 1.963 3 c CB 0.000 42.570 42.510 0.099 0.000 2.134 4 E N 4.247 124.507 120.200 0.099 0.000 2.437 4 E HA 0.645 4.995 4.350 0.000 0.000 0.280 4 E C -1.690 174.960 176.600 0.084 0.000 1.044 4 E CA -0.985 55.466 56.400 0.084 0.000 0.826 4 E CB 0.980 30.728 29.700 0.079 0.000 1.358 4 E HN 0.525 nan 8.360 nan 0.000 0.459 5 L N 1.590 122.849 121.223 0.059 0.000 2.313 5 L HA 0.469 4.809 4.340 0.000 0.000 0.282 5 L C -0.079 176.827 176.870 0.060 0.000 1.092 5 L CA 0.170 55.038 54.840 0.047 0.000 0.831 5 L CB 1.218 43.278 42.059 0.001 0.000 1.159 5 L HN 0.715 nan 8.230 nan 0.000 0.442 6 T N 1.387 115.995 114.554 0.088 0.000 2.933 6 T HA 0.392 4.742 4.350 0.000 0.000 0.305 6 T C -0.411 174.358 174.700 0.115 0.000 1.092 6 T CA -1.020 61.135 62.100 0.092 0.000 1.008 6 T CB 1.241 70.165 68.868 0.094 0.000 1.102 6 T HN 0.383 nan 8.240 nan 0.000 0.469 7 N N 2.453 121.208 118.700 0.092 0.000 2.492 7 N HA 0.516 5.256 4.740 0.000 0.000 0.260 7 N C 0.084 175.660 175.510 0.110 0.000 1.215 7 N CA -0.071 53.039 53.050 0.100 0.000 0.923 7 N CB 0.329 38.859 38.487 0.072 0.000 1.092 7 N HN 0.801 nan 8.380 nan 0.000 0.448 8 I N -2.750 117.898 120.570 0.130 0.000 3.466 8 I HA 0.583 4.753 4.170 0.000 0.000 0.311 8 I C -0.603 175.565 176.117 0.084 0.000 1.155 8 I CA -0.983 60.380 61.300 0.105 0.000 0.959 8 I CB 2.033 40.103 38.000 0.118 0.000 1.332 8 I HN 0.119 nan 8.210 nan 0.000 0.483 9 T N 2.973 117.560 114.554 0.054 0.000 2.977 9 T HA 0.574 4.924 4.350 0.000 0.000 0.346 9 T C -0.266 174.445 174.700 0.018 0.000 1.140 9 T CA -0.270 61.850 62.100 0.033 0.000 1.040 9 T CB 0.248 69.130 68.868 0.023 0.000 1.046 9 T HN 0.636 nan 8.240 nan 0.000 0.494 10 I N 0.251 120.827 120.570 0.010 0.000 2.440 10 I HA 0.860 5.030 4.170 0.000 0.000 0.294 10 I C 0.016 176.117 176.117 -0.027 0.000 0.995 10 I CA -1.033 60.261 61.300 -0.011 0.000 1.306 10 I CB 0.952 38.946 38.000 -0.010 0.000 1.407 10 I HN 0.530 nan 8.210 nan 0.000 0.501 11 A N 7.445 130.254 122.820 -0.018 0.000 2.260 11 A HA 0.670 4.990 4.320 0.000 0.000 0.314 11 A C -0.551 177.013 177.584 -0.033 0.000 1.257 11 A CA -0.549 51.477 52.037 -0.019 0.000 0.871 11 A CB 0.527 19.519 19.000 -0.013 0.000 1.166 11 A HN 0.835 nan 8.150 nan 0.000 0.522 12 I N 1.761 122.302 120.570 -0.048 0.000 2.566 12 I HA 0.506 4.676 4.170 0.000 0.000 0.303 12 I C 0.099 176.168 176.117 -0.081 0.000 0.983 12 I CA -0.215 61.028 61.300 -0.095 0.000 1.235 12 I CB 1.504 39.441 38.000 -0.105 0.000 1.386 12 I HN 0.890 nan 8.210 nan 0.000 0.494 13 E N 6.154 126.257 120.200 -0.162 0.000 2.356 13 E HA 0.434 4.784 4.350 0.000 0.000 0.275 13 E C -1.785 174.701 176.600 -0.190 0.000 0.904 13 E CA -1.059 55.272 56.400 -0.115 0.000 0.757 13 E CB 1.780 31.464 29.700 -0.027 0.000 1.232 13 E HN 0.470 nan 8.360 nan 0.000 0.442 14 K N 3.215 123.497 120.400 -0.196 0.000 2.483 14 K HA 0.245 4.565 4.320 0.000 0.000 0.256 14 K C 0.308 176.789 176.600 -0.198 0.000 0.961 14 K CA -0.690 55.482 56.287 -0.192 0.000 0.873 14 K CB 1.889 34.282 32.500 -0.179 0.000 1.107 14 K HN 0.708 nan 8.250 nan 0.000 0.432 15 E N 3.128 123.273 120.200 -0.092 0.000 2.136 15 E HA -0.275 4.075 4.350 0.000 0.000 0.202 15 E C 0.989 177.514 176.600 -0.125 0.000 1.019 15 E CA 2.190 58.587 56.400 -0.006 0.000 0.819 15 E CB 0.240 29.938 29.700 -0.003 0.000 0.739 15 E HN 0.850 nan 8.360 nan 0.000 0.458 16 E N -0.802 119.247 120.200 -0.253 0.000 2.515 16 E HA -0.142 4.208 4.350 0.000 0.000 0.201 16 E C 1.420 177.703 176.600 -0.529 0.000 1.071 16 E CA 0.739 56.874 56.400 -0.441 0.000 0.880 16 E CB -0.074 29.234 29.700 -0.653 0.000 0.828 16 E HN 0.263 nan 8.360 nan 0.000 0.540 17 c N -0.001 118.276 118.600 -0.538 0.000 3.580 17 c HA 0.326 4.896 4.570 0.000 0.000 0.337 17 c C 0.747 174.420 174.090 -0.694 0.000 1.412 17 c CA -0.459 55.495 56.329 -0.626 0.000 1.797 17 c CB -0.117 41.825 42.510 -0.946 0.000 2.470 17 c HN 0.394 nan 8.230 nan 0.000 0.691 18 R N -0.123 119.796 120.500 -0.967 0.000 3.774 18 R HA -0.175 4.165 4.340 0.000 0.000 0.320 18 R C -0.754 174.780 176.300 -1.277 0.000 1.175 18 R CA 1.174 56.361 56.100 -1.521 0.000 0.849 18 R CB -2.448 27.437 30.300 -0.692 0.000 1.365 18 R HN 0.713 nan 8.270 nan 0.000 0.502 19 F N -2.649 116.832 119.950 -0.781 0.000 2.668 19 F HA 0.708 5.235 4.527 0.000 0.000 0.309 19 F C -0.559 175.285 175.800 0.073 0.000 1.117 19 F CA -1.529 56.350 58.000 -0.201 0.000 0.951 19 F CB 1.154 40.055 39.000 -0.165 0.000 1.323 19 F HN -0.082 nan 8.300 nan 0.000 0.451 20 c N 2.347 121.187 118.600 0.400 0.000 2.634 20 c HA 0.841 5.411 4.570 0.000 0.000 0.313 20 c C 0.003 174.214 174.090 0.202 0.000 1.198 20 c CA -1.111 55.369 56.329 0.252 0.000 1.605 20 c CB 1.054 43.634 42.510 0.117 0.000 2.196 20 c HN 0.964 nan 8.230 nan 0.000 0.486 21 I N -0.199 120.457 120.570 0.143 0.000 2.377 21 I HA 0.561 4.731 4.170 0.000 0.000 0.293 21 I C 0.064 176.189 176.117 0.014 0.000 0.987 21 I CA 0.131 61.469 61.300 0.063 0.000 1.185 21 I CB 1.226 39.261 38.000 0.059 0.000 1.341 21 I HN 0.575 nan 8.210 nan 0.000 0.455 22 S N 6.666 122.366 115.700 -0.001 0.000 2.562 22 S HA 0.526 4.996 4.470 0.000 0.000 0.281 22 S C -0.065 174.519 174.600 -0.027 0.000 1.333 22 S CA -0.171 58.022 58.200 -0.012 0.000 1.052 22 S CB 0.586 63.781 63.200 -0.008 0.000 0.884 22 S HN 0.493 nan 8.310 nan 0.000 0.506 23 I N 2.123 122.668 120.570 -0.042 0.000 2.934 23 I HA 0.374 4.544 4.170 0.000 0.000 0.306 23 I C -0.831 175.274 176.117 -0.020 0.000 1.110 23 I CA -0.992 60.271 61.300 -0.062 0.000 1.019 23 I CB 2.301 40.196 38.000 -0.176 0.000 1.227 23 I HN 0.413 nan 8.210 nan 0.000 0.434 24 N N 1.910 120.614 118.700 0.007 0.000 2.392 24 N HA 0.666 5.406 4.740 0.000 0.000 0.283 24 N C -1.202 174.367 175.510 0.098 0.000 1.003 24 N CA -0.240 52.840 53.050 0.050 0.000 0.892 24 N CB 2.042 40.556 38.487 0.045 0.000 1.193 24 N HN 0.512 nan 8.380 nan 0.000 0.487 25 T N -0.723 113.918 114.554 0.144 0.000 2.853 25 T HA 0.347 4.697 4.350 0.000 0.000 0.311 25 T C -0.837 173.986 174.700 0.206 0.000 1.307 25 T CA -0.583 61.648 62.100 0.217 0.000 1.019 25 T CB 1.761 70.853 68.868 0.372 0.000 1.264 25 T HN 0.337 nan 8.240 nan 0.000 0.497 26 T N 0.908 115.537 114.554 0.125 0.000 2.795 26 T HA 0.688 5.038 4.350 0.000 0.000 0.282 26 T C -1.443 173.223 174.700 -0.057 0.000 0.980 26 T CA -0.201 61.932 62.100 0.056 0.000 1.012 26 T CB 0.277 69.131 68.868 -0.023 0.000 0.936 26 T HN 0.507 nan 8.240 nan 0.000 0.457 27 W N 2.118 123.445 121.300 0.045 0.000 2.988 27 W HA 0.516 5.176 4.660 -0.000 0.000 0.355 27 W C -0.631 175.924 176.519 0.059 0.000 1.233 27 W CA -0.959 56.417 57.345 0.052 0.000 1.176 27 W CB 1.187 30.680 29.460 0.055 0.000 1.477 27 W HN 0.654 nan 8.180 nan 0.000 0.582 28 c N 2.869 121.790 118.600 0.536 0.000 2.601 28 c HA 0.823 5.393 4.570 0.000 0.000 0.409 28 c C 0.391 174.618 174.090 0.227 0.000 1.293 28 c CA 0.028 56.552 56.329 0.324 0.000 2.101 28 c CB -0.833 41.891 42.510 0.357 0.000 2.639 28 c HN 0.570 nan 8.230 nan 0.000 0.592 29 A N 2.059 124.963 122.820 0.139 0.000 2.586 29 A HA 0.844 5.164 4.320 0.000 0.000 0.296 29 A C -0.381 177.229 177.584 0.045 0.000 1.040 29 A CA 0.327 52.404 52.037 0.068 0.000 0.701 29 A CB 0.578 19.616 19.000 0.063 0.000 1.277 29 A HN 2.382 nan 8.150 nan 0.000 0.413 30 G N -0.393 108.385 108.800 -0.036 0.000 2.302 30 G HA2 0.476 4.436 3.960 0.000 0.000 0.276 30 G HA3 0.476 4.436 3.960 0.000 0.000 0.276 30 G C -1.660 173.152 174.900 -0.145 0.000 1.316 30 G CA -0.492 44.599 45.100 -0.015 0.000 0.988 30 G HN 1.332 nan 8.290 nan 0.000 0.479 31 Y N -0.792 119.536 120.300 0.046 0.000 2.420 31 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 31 Y C 0.794 176.723 175.900 0.048 0.000 1.094 31 Y CA -0.518 57.607 58.100 0.041 0.000 1.126 31 Y CB 2.103 40.588 38.460 0.042 0.000 1.217 31 Y HN 0.684 nan 8.280 nan 0.000 0.462 32 c N 1.558 120.267 118.600 0.182 0.000 2.802 32 c HA 0.364 4.934 4.570 0.000 0.000 0.307 32 c C -1.018 173.165 174.090 0.154 0.000 1.222 32 c CA -1.320 55.091 56.329 0.137 0.000 1.580 32 c CB 1.222 43.767 42.510 0.058 0.000 2.119 32 c HN 0.778 nan 8.230 nan 0.000 0.479 33 Y N 2.066 122.389 120.300 0.039 0.000 2.327 33 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 33 Y C 0.663 176.570 175.900 0.012 0.000 1.035 33 Y CA 0.534 58.651 58.100 0.028 0.000 1.165 33 Y CB 0.941 39.411 38.460 0.018 0.000 1.181 33 Y HN 0.807 nan 8.280 nan 0.000 0.494 34 T N 5.146 119.447 114.554 -0.421 0.000 2.916 34 T HA 0.680 5.030 4.350 0.000 0.000 0.305 34 T C -1.267 173.206 174.700 -0.377 0.000 1.119 34 T CA -1.252 60.698 62.100 -0.249 0.000 1.008 34 T CB 1.731 70.520 68.868 -0.132 0.000 1.129 34 T HN 0.802 nan 8.240 nan 0.000 0.480 35 R N 1.213 121.617 120.500 -0.160 0.000 2.750 35 R HA 0.690 5.030 4.340 0.000 0.000 0.281 35 R C -1.722 174.546 176.300 -0.053 0.000 0.972 35 R CA -0.809 55.227 56.100 -0.108 0.000 0.912 35 R CB 1.588 31.890 30.300 0.002 0.000 1.187 35 R HN 0.561 nan 8.270 nan 0.000 0.464 36 D N 2.690 123.063 120.400 -0.044 0.000 2.317 36 D HA 0.253 4.893 4.640 0.000 0.000 0.234 36 D C -0.207 176.090 176.300 -0.004 0.000 1.112 36 D CA -0.536 53.449 54.000 -0.026 0.000 0.840 36 D CB 1.004 41.787 40.800 -0.028 0.000 1.078 36 D HN 0.439 nan 8.370 nan 0.000 0.486 37 L N 3.754 124.977 121.223 -0.000 0.000 2.416 37 L HA 0.090 4.430 4.340 0.000 0.000 0.272 37 L C 1.589 178.478 176.870 0.031 0.000 1.161 37 L CA -0.515 54.337 54.840 0.020 0.000 0.845 37 L CB 1.280 43.344 42.059 0.008 0.000 1.119 37 L HN 0.309 nan 8.230 nan 0.000 0.464 38 V N 3.499 123.452 119.914 0.066 0.000 3.041 38 V HA -0.146 3.974 4.120 0.000 0.000 0.260 38 V C -0.239 175.941 176.094 0.143 0.000 1.105 38 V CA 0.958 63.307 62.300 0.080 0.000 1.125 38 V CB -0.334 31.534 31.823 0.074 0.000 0.730 38 V HN 0.638 nan 8.190 nan 0.000 0.479 39 Y N 0.746 121.047 120.300 0.001 0.000 2.333 39 Y HA 0.590 5.140 4.550 0.000 0.000 0.324 39 Y C -0.432 175.468 175.900 0.001 0.000 1.033 39 Y CA -1.700 56.400 58.100 0.001 0.000 1.224 39 Y CB 0.869 39.330 38.460 0.002 0.000 1.120 39 Y HN -0.102 nan 8.280 nan 0.000 0.457 40 K N 4.524 124.679 120.400 -0.409 0.000 2.262 40 K HA 0.204 4.524 4.320 0.000 0.000 0.282 40 K C -1.176 174.972 176.600 -0.754 0.000 1.066 40 K CA -0.218 55.803 56.287 -0.443 0.000 0.901 40 K CB 0.593 32.964 32.500 -0.214 0.000 1.089 40 K HN 0.679 nan 8.250 nan 0.000 0.476 41 D N 4.481 124.460 120.400 -0.700 0.000 2.347 41 D HA 0.193 4.833 4.640 0.000 0.000 0.235 41 D C -1.716 174.458 176.300 -0.210 0.000 1.149 41 D CA -2.203 51.508 54.000 -0.483 0.000 0.850 41 D CB 1.226 41.898 40.800 -0.214 0.000 1.061 41 D HN 0.215 nan 8.370 nan 0.000 0.487 42 P HA -0.243 nan 4.420 nan 0.000 0.217 42 P C 0.893 178.160 177.300 -0.056 0.000 1.158 42 P CA 1.535 64.583 63.100 -0.087 0.000 0.887 42 P CB 0.138 31.803 31.700 -0.059 0.000 0.792 43 A N -1.741 121.056 122.820 -0.038 0.000 2.121 43 A HA -0.095 4.225 4.320 0.000 0.000 0.218 43 A C 1.550 179.125 177.584 -0.015 0.000 1.154 43 A CA 0.784 52.811 52.037 -0.017 0.000 0.679 43 A CB -0.563 18.437 19.000 0.001 0.000 0.795 43 A HN -0.036 nan 8.150 nan 0.000 0.458 44 R N 0.777 121.261 120.500 -0.028 0.000 2.332 44 R HA 0.321 4.661 4.340 0.000 0.000 0.306 44 R C -3.148 173.131 176.300 -0.035 0.000 1.117 44 R CA -2.185 53.904 56.100 -0.019 0.000 1.108 44 R CB 0.261 30.560 30.300 -0.002 0.000 1.126 44 R HN 0.117 nan 8.270 nan 0.000 0.548 45 P HA 0.048 nan 4.420 nan 0.000 0.268 45 P C -0.520 176.764 177.300 -0.027 0.000 1.204 45 P CA -0.030 63.051 63.100 -0.031 0.000 0.768 45 P CB 0.686 32.373 31.700 -0.022 0.000 0.842 46 K N 3.144 123.524 120.400 -0.033 0.000 2.270 46 K HA 0.421 4.741 4.320 0.000 0.000 0.276 46 K C -0.643 175.944 176.600 -0.022 0.000 1.023 46 K CA -0.280 55.991 56.287 -0.028 0.000 0.955 46 K CB 0.204 32.682 32.500 -0.036 0.000 0.975 46 K HN 0.378 nan 8.250 nan 0.000 0.471 47 I N 2.923 123.483 120.570 -0.016 0.000 2.647 47 I HA 0.219 4.389 4.170 0.000 0.000 0.295 47 I C -0.873 175.233 176.117 -0.018 0.000 1.078 47 I CA -0.719 60.570 61.300 -0.018 0.000 1.048 47 I CB 2.368 40.359 38.000 -0.015 0.000 1.239 47 I HN 0.583 nan 8.210 nan 0.000 0.421 48 Q N 4.860 124.645 119.800 -0.026 0.000 2.356 48 Q HA 0.525 4.865 4.340 0.000 0.000 0.270 48 Q C -1.324 174.654 176.000 -0.037 0.000 1.058 48 Q CA -1.015 54.770 55.803 -0.029 0.000 0.802 48 Q CB 3.236 31.953 28.738 -0.035 0.000 1.303 48 Q HN 0.426 nan 8.270 nan 0.000 0.444 49 K N 0.874 121.252 120.400 -0.036 0.000 2.118 49 K HA 0.634 4.954 4.320 0.000 0.000 0.254 49 K C -0.641 175.930 176.600 -0.048 0.000 0.961 49 K CA -0.363 55.891 56.287 -0.056 0.000 0.876 49 K CB 1.759 34.222 32.500 -0.062 0.000 1.077 49 K HN 0.412 nan 8.250 nan 0.000 0.440 50 T N 0.238 114.754 114.554 -0.063 0.000 2.906 50 T HA 0.159 4.509 4.350 0.000 0.000 0.295 50 T C -1.067 173.616 174.700 -0.028 0.000 1.075 50 T CA -0.530 61.546 62.100 -0.041 0.000 1.005 50 T CB 1.459 70.304 68.868 -0.038 0.000 1.136 50 T HN 0.632 nan 8.240 nan 0.000 0.498 51 c N 2.838 121.438 118.600 0.001 0.000 2.624 51 c HA 0.689 5.259 4.570 0.000 0.000 0.397 51 c C 0.731 174.876 174.090 0.090 0.000 1.331 51 c CA 0.528 56.885 56.329 0.047 0.000 1.716 51 c CB -1.511 41.025 42.510 0.045 0.000 2.452 51 c HN 0.941 nan 8.230 nan 0.000 0.586 52 T N 4.325 118.964 114.554 0.141 0.000 2.739 52 T HA 0.539 4.889 4.350 0.000 0.000 0.303 52 T C -0.846 173.996 174.700 0.236 0.000 1.389 52 T CA -0.578 61.632 62.100 0.183 0.000 1.001 52 T CB 0.687 69.561 68.868 0.011 0.000 1.436 52 T HN 0.620 nan 8.240 nan 0.000 0.500 53 F N 1.794 121.882 119.950 0.230 0.000 2.429 53 F HA 0.607 5.134 4.527 -0.000 0.000 0.348 53 F C 1.262 177.023 175.800 -0.066 0.000 1.109 53 F CA -0.558 57.474 58.000 0.055 0.000 1.232 53 F CB 0.676 39.671 39.000 -0.008 0.000 1.157 53 F HN 0.596 nan 8.300 nan 0.000 0.564 54 K N 0.185 120.506 120.400 -0.131 0.000 2.168 54 K HA 0.132 4.452 4.320 0.000 0.000 0.201 54 K C -0.203 176.391 176.600 -0.011 0.000 1.049 54 K CA 0.564 56.637 56.287 -0.357 0.000 0.974 54 K CB 0.304 32.447 32.500 -0.595 0.000 0.792 54 K HN 0.708 nan 8.250 nan 0.000 0.463 55 E N 0.565 120.798 120.200 0.055 0.000 2.317 55 E HA 0.362 4.712 4.350 0.000 0.000 0.270 55 E C -1.138 175.402 176.600 -0.100 0.000 0.885 55 E CA -0.611 55.800 56.400 0.018 0.000 0.760 55 E CB 2.387 32.051 29.700 -0.060 0.000 1.227 55 E HN 0.089 nan 8.360 nan 0.000 0.434 56 L N 1.316 122.418 121.223 -0.201 0.000 2.401 56 L HA 0.605 4.945 4.340 0.000 0.000 0.266 56 L C -0.419 176.216 176.870 -0.391 0.000 0.991 56 L CA -1.188 53.389 54.840 -0.438 0.000 0.818 56 L CB 2.138 43.797 42.059 -0.667 0.000 1.321 56 L HN 0.356 nan 8.230 nan 0.000 0.413 57 V N -0.955 118.688 119.914 -0.453 0.000 3.074 57 V HA 0.562 4.682 4.120 0.000 0.000 0.314 57 V C -1.527 174.267 176.094 -0.500 0.000 1.117 57 V CA -0.877 61.202 62.300 -0.367 0.000 1.014 57 V CB 2.089 33.780 31.823 -0.221 0.000 1.057 57 V HN 0.486 nan 8.190 nan 0.000 0.438 58 Y N 0.672 120.858 120.300 -0.191 0.000 2.331 58 Y HA 0.738 5.288 4.550 0.001 0.000 0.338 58 Y C 0.181 175.924 175.900 -0.262 0.000 0.976 58 Y CA -0.226 57.737 58.100 -0.227 0.000 1.137 58 Y CB 1.719 40.081 38.460 -0.164 0.000 1.172 58 Y HN 0.899 nan 8.280 nan 0.000 0.478 59 E N 1.265 121.289 120.200 -0.294 0.000 2.207 59 E HA 0.611 4.961 4.350 0.000 0.000 0.270 59 E C -1.060 175.416 176.600 -0.207 0.000 0.927 59 E CA -0.523 55.682 56.400 -0.325 0.000 0.799 59 E CB 1.236 30.629 29.700 -0.512 0.000 1.172 59 E HN 0.553 nan 8.360 nan 0.000 0.404 60 T N 1.722 116.305 114.554 0.048 0.000 2.912 60 T HA 0.637 4.987 4.350 0.000 0.000 0.288 60 T C -1.088 173.786 174.700 0.291 0.000 1.030 60 T CA -0.671 61.542 62.100 0.189 0.000 1.020 60 T CB 1.577 70.501 68.868 0.095 0.000 1.056 60 T HN 0.320 nan 8.240 nan 0.000 0.480 61 V N 1.672 121.767 119.914 0.301 0.000 3.160 61 V HA 0.602 4.722 4.120 0.000 0.000 0.310 61 V C -1.051 175.134 176.094 0.152 0.000 1.181 61 V CA -1.581 60.850 62.300 0.218 0.000 1.047 61 V CB 2.301 34.231 31.823 0.179 0.000 1.068 61 V HN 0.950 nan 8.190 nan 0.000 0.441 62 R N 2.568 123.133 120.500 0.109 0.000 2.288 62 R HA 0.480 4.820 4.340 0.000 0.000 0.330 62 R C -1.296 175.062 176.300 0.096 0.000 1.069 62 R CA -0.317 55.838 56.100 0.091 0.000 0.941 62 R CB 0.356 30.696 30.300 0.067 0.000 0.998 62 R HN 0.343 nan 8.270 nan 0.000 0.452 63 V N 5.677 125.655 119.914 0.107 0.000 2.259 63 V HA 0.238 4.359 4.120 0.000 0.000 0.267 63 V C -1.942 174.217 176.094 0.110 0.000 1.051 63 V CA -2.165 60.201 62.300 0.109 0.000 0.830 63 V CB 0.617 32.502 31.823 0.103 0.000 1.080 63 V HN 0.753 nan 8.190 nan 0.000 0.467 64 P HA 0.250 nan 4.420 nan 0.000 0.271 64 P C 0.556 177.945 177.300 0.148 0.000 1.244 64 P CA 0.237 63.412 63.100 0.126 0.000 0.793 64 P CB 0.682 32.452 31.700 0.115 0.000 0.984 65 G N -1.067 107.803 108.800 0.116 0.000 2.547 65 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 65 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 65 G C 0.180 175.165 174.900 0.141 0.000 1.211 65 G CA -0.246 44.923 45.100 0.115 0.000 0.950 65 G HN 0.755 nan 8.290 nan 0.000 0.504 66 c N -2.716 115.960 118.600 0.125 0.000 3.973 66 c HA 0.798 5.368 4.570 0.000 0.000 0.131 66 c C 2.432 176.543 174.090 0.035 0.000 3.088 66 c CA 1.034 57.433 56.329 0.118 0.000 1.591 66 c CB 0.804 43.431 42.510 0.196 0.000 3.354 66 c HN 0.974 nan 8.230 nan 0.000 0.446 67 A N 0.772 123.609 122.820 0.029 0.000 1.829 67 A HA -0.064 4.256 4.320 0.000 0.000 0.216 67 A C 1.693 179.065 177.584 -0.354 0.000 1.207 67 A CA 2.262 54.224 52.037 -0.126 0.000 0.622 67 A CB -1.134 17.865 19.000 -0.001 0.000 0.846 67 A HN 0.916 nan 8.150 nan 0.000 0.447 68 H N -2.007 117.134 119.070 0.118 0.000 2.865 68 H HA 0.252 4.808 4.556 -0.000 0.000 0.247 68 H C -0.996 174.213 175.328 -0.199 0.000 1.181 68 H CA -0.304 55.713 56.048 -0.052 0.000 0.975 68 H CB -0.007 29.680 29.762 -0.126 0.000 1.899 68 H HN 0.623 nan 8.280 nan 0.000 0.651 69 H N 0.275 119.387 119.070 0.069 0.000 2.524 69 H HA 0.569 5.125 4.556 -0.000 0.000 0.353 69 H C 0.011 175.358 175.328 0.032 0.000 1.136 69 H CA -0.361 55.714 56.048 0.044 0.000 1.193 69 H CB 1.617 31.389 29.762 0.017 0.000 1.558 69 H HN 0.294 nan 8.280 nan 0.000 0.515 70 A N 2.009 124.908 122.820 0.133 0.000 2.386 70 A HA 0.198 4.518 4.320 0.000 0.000 0.248 70 A C 0.054 177.692 177.584 0.089 0.000 1.082 70 A CA -0.523 51.567 52.037 0.087 0.000 0.789 70 A CB 0.016 19.053 19.000 0.061 0.000 1.025 70 A HN 0.855 nan 8.150 nan 0.000 0.490 71 D N 1.044 121.488 120.400 0.074 0.000 2.302 71 D HA 0.408 5.048 4.640 0.000 0.000 0.248 71 D C -0.018 176.324 176.300 0.070 0.000 1.094 71 D CA 0.310 54.354 54.000 0.073 0.000 0.897 71 D CB 1.134 41.976 40.800 0.071 0.000 1.200 71 D HN 0.461 nan 8.370 nan 0.000 0.429 72 S N 1.783 117.529 115.700 0.077 0.000 2.709 72 S HA 0.665 5.135 4.470 0.000 0.000 0.302 72 S C -0.176 174.488 174.600 0.107 0.000 1.127 72 S CA -1.088 57.163 58.200 0.085 0.000 0.905 72 S CB 1.341 64.595 63.200 0.090 0.000 1.151 72 S HN 0.490 nan 8.310 nan 0.000 0.510 73 L N 1.591 122.880 121.223 0.110 0.000 2.307 73 L HA 0.520 4.860 4.340 0.000 0.000 0.284 73 L C -1.564 175.413 176.870 0.179 0.000 1.023 73 L CA -0.692 54.224 54.840 0.127 0.000 0.810 73 L CB 1.309 43.414 42.059 0.077 0.000 1.231 73 L HN 0.772 nan 8.230 nan 0.000 0.423 74 Y N 1.956 122.307 120.300 0.084 0.000 2.331 74 Y HA 0.314 4.864 4.550 0.000 0.000 0.334 74 Y C 0.173 176.178 175.900 0.175 0.000 0.960 74 Y CA -0.913 57.249 58.100 0.104 0.000 1.130 74 Y CB 1.714 40.234 38.460 0.099 0.000 1.164 74 Y HN 0.575 nan 8.280 nan 0.000 0.458 75 T N 3.716 118.122 114.554 -0.246 0.000 2.749 75 T HA 0.360 4.710 4.350 0.000 0.000 0.295 75 T C -0.942 173.798 174.700 0.066 0.000 0.936 75 T CA -0.449 61.605 62.100 -0.077 0.000 1.060 75 T CB -0.144 68.581 68.868 -0.238 0.000 0.904 75 T HN 0.502 nan 8.240 nan 0.000 0.500 76 Y N 1.760 122.169 120.300 0.182 0.000 2.364 76 Y HA 0.701 5.251 4.550 0.000 0.000 0.340 76 Y C -2.973 173.073 175.900 0.243 0.000 0.975 76 Y CA -4.118 54.138 58.100 0.260 0.000 1.089 76 Y CB 1.027 39.651 38.460 0.274 0.000 1.192 76 Y HN 0.379 nan 8.280 nan 0.000 0.454 77 P HA 0.169 nan 4.420 nan 0.000 0.275 77 P C -0.841 176.450 177.300 -0.014 0.000 1.227 77 P CA -0.138 62.840 63.100 -0.204 0.000 0.781 77 P CB 2.007 33.578 31.700 -0.214 0.000 0.906 78 V N 1.998 121.699 119.914 -0.355 0.000 2.555 78 V HA 0.550 4.670 4.120 0.000 0.000 0.302 78 V C 0.484 176.089 176.094 -0.814 0.000 1.038 78 V CA -1.181 60.843 62.300 -0.460 0.000 0.887 78 V CB 1.532 33.165 31.823 -0.316 0.000 0.991 78 V HN 0.690 nan 8.190 nan 0.000 0.434 79 A N 2.836 124.858 122.820 -1.331 0.000 2.404 79 A HA 0.479 4.799 4.320 0.000 0.000 0.273 79 A C 1.090 178.353 177.584 -0.535 0.000 1.144 79 A CA 0.101 51.481 52.037 -1.095 0.000 0.806 79 A CB 0.145 18.389 19.000 -1.260 0.000 1.080 79 A HN 0.927 nan 8.150 nan 0.000 0.509 80 T N 1.848 116.181 114.554 -0.369 0.000 2.939 80 T HA 0.088 4.438 4.350 0.000 0.000 0.254 80 T C 0.741 175.349 174.700 -0.154 0.000 1.041 80 T CA 1.080 63.045 62.100 -0.224 0.000 1.142 80 T CB 0.046 68.805 68.868 -0.183 0.000 0.874 80 T HN 0.736 nan 8.240 nan 0.000 0.452 81 Q N -0.474 119.247 119.800 -0.131 0.000 2.331 81 Q HA 0.507 4.847 4.340 0.000 0.000 0.272 81 Q C -1.771 174.200 176.000 -0.048 0.000 1.062 81 Q CA -0.527 55.225 55.803 -0.085 0.000 0.806 81 Q CB 2.595 31.276 28.738 -0.096 0.000 1.312 81 Q HN 0.210 nan 8.270 nan 0.000 0.431 82 c N 2.688 121.287 118.600 -0.001 0.000 2.344 82 c HA 0.500 5.070 4.570 0.000 0.000 0.326 82 c C -0.345 173.835 174.090 0.150 0.000 1.201 82 c CA -0.595 55.786 56.329 0.086 0.000 1.410 82 c CB -0.267 42.305 42.510 0.103 0.000 2.070 82 c HN 0.918 nan 8.230 nan 0.000 0.445 83 H N -0.886 118.199 119.070 0.025 0.000 2.824 83 H HA 0.678 5.234 4.556 0.000 0.000 0.345 83 H C -0.822 174.516 175.328 0.016 0.000 1.252 83 H CA -0.990 55.067 56.048 0.016 0.000 1.246 83 H CB 0.781 30.544 29.762 0.001 0.000 1.908 83 H HN 0.475 nan 8.280 nan 0.000 0.601 84 c N 2.099 120.653 118.600 -0.076 0.000 2.256 84 c HA 0.690 5.260 4.570 0.000 0.000 0.333 84 c C 0.749 174.530 174.090 -0.515 0.000 1.183 84 c CA 0.616 56.830 56.329 -0.190 0.000 1.692 84 c CB -0.801 41.672 42.510 -0.061 0.000 2.274 84 c HN 0.831 nan 8.230 nan 0.000 0.509 85 G N 2.732 111.186 108.800 -0.576 0.000 2.663 85 G HA2 0.481 4.442 3.960 0.000 0.000 0.299 85 G HA3 0.481 4.442 3.960 0.000 0.000 0.299 85 G C -1.695 173.062 174.900 -0.239 0.000 1.372 85 G CA -0.741 44.023 45.100 -0.561 0.000 0.781 85 G HN 0.577 nan 8.290 nan 0.000 0.491 86 K N 0.237 120.547 120.400 -0.150 0.000 2.339 86 K HA 0.338 4.658 4.320 0.000 0.000 0.286 86 K C 0.757 177.307 176.600 -0.082 0.000 1.050 86 K CA -0.301 55.934 56.287 -0.087 0.000 0.956 86 K CB 0.633 33.098 32.500 -0.057 0.000 0.990 86 K HN 0.702 nan 8.250 nan 0.000 0.475 87 c N 1.513 120.071 118.600 -0.070 0.000 2.596 87 c HA 0.065 4.635 4.570 0.000 0.000 0.414 87 c C 0.605 174.659 174.090 -0.060 0.000 1.396 87 c CA -0.942 55.343 56.329 -0.073 0.000 1.698 87 c CB -0.233 42.258 42.510 -0.032 0.000 2.572 87 c HN 0.733 nan 8.230 nan 0.000 0.604 88 D N 3.260 123.609 120.400 -0.085 0.000 2.402 88 D HA 0.079 4.719 4.640 0.000 0.000 0.235 88 D C 1.422 177.741 176.300 0.033 0.000 1.226 88 D CA 0.356 54.340 54.000 -0.027 0.000 0.918 88 D CB 0.886 41.664 40.800 -0.036 0.000 1.043 88 D HN 0.937 nan 8.370 nan 0.000 0.506 89 S N 2.251 117.965 115.700 0.023 0.000 2.469 89 S HA -0.186 4.284 4.470 0.000 0.000 0.238 89 S C 1.232 175.862 174.600 0.049 0.000 0.998 89 S CA 0.605 58.825 58.200 0.034 0.000 0.957 89 S CB 0.065 63.275 63.200 0.017 0.000 0.764 89 S HN 0.387 nan 8.310 nan 0.000 0.514 90 D N 1.702 122.136 120.400 0.057 0.000 2.263 90 D HA -0.035 4.605 4.640 0.000 0.000 0.208 90 D C 1.945 178.301 176.300 0.092 0.000 0.971 90 D CA 1.493 55.533 54.000 0.066 0.000 0.867 90 D CB -0.009 40.830 40.800 0.065 0.000 0.929 90 D HN 0.685 nan 8.370 nan 0.000 0.492 91 S N -2.752 113.025 115.700 0.128 0.000 2.744 91 S HA 0.163 4.633 4.470 0.000 0.000 0.265 91 S C 0.525 175.234 174.600 0.182 0.000 1.065 91 S CA -0.506 57.796 58.200 0.170 0.000 1.191 91 S CB 0.795 64.144 63.200 0.249 0.000 1.150 91 S HN -0.116 nan 8.310 nan 0.000 0.646 92 T N 2.728 117.374 114.554 0.153 0.000 2.855 92 T HA 0.534 4.884 4.350 0.000 0.000 0.281 92 T C -1.585 173.156 174.700 0.067 0.000 1.007 92 T CA -0.331 61.849 62.100 0.134 0.000 1.009 92 T CB 1.656 70.604 68.868 0.133 0.000 0.983 92 T HN 0.267 nan 8.240 nan 0.000 0.455 93 D N 1.796 122.222 120.400 0.044 0.000 2.443 93 D HA 0.284 4.924 4.640 0.000 0.000 0.221 93 D C -0.539 175.761 176.300 0.000 0.000 1.097 93 D CA -0.482 53.527 54.000 0.014 0.000 0.865 93 D CB 0.017 40.817 40.800 0.000 0.000 1.034 93 D HN 0.440 nan 8.370 nan 0.000 0.511 94 c N 4.143 122.742 118.600 -0.001 0.000 2.373 94 c HA 0.668 5.238 4.570 0.000 0.000 0.354 94 c C 0.548 174.626 174.090 -0.021 0.000 1.249 94 c CA -0.510 55.813 56.329 -0.011 0.000 1.784 94 c CB -0.961 41.543 42.510 -0.010 0.000 2.408 94 c HN 0.720 nan 8.230 nan 0.000 0.542 95 T N -0.021 114.516 114.554 -0.028 0.000 2.865 95 T HA 0.493 4.843 4.350 0.000 0.000 0.294 95 T C 0.620 175.298 174.700 -0.037 0.000 1.119 95 T CA -0.668 61.411 62.100 -0.035 0.000 1.007 95 T CB 1.161 70.003 68.868 -0.044 0.000 1.225 95 T HN 0.148 nan 8.240 nan 0.000 0.515 96 V N -0.699 119.192 119.914 -0.038 0.000 2.535 96 V HA 0.292 4.412 4.120 0.000 0.000 0.246 96 V C 0.917 176.985 176.094 -0.043 0.000 1.045 96 V CA 0.928 63.205 62.300 -0.038 0.000 1.058 96 V CB -0.659 31.144 31.823 -0.034 0.000 0.689 96 V HN 0.795 nan 8.190 nan 0.000 0.461 97 R N -0.661 119.811 120.500 -0.047 0.000 2.548 97 R HA 0.613 4.953 4.340 0.000 0.000 0.280 97 R C -0.200 176.060 176.300 -0.068 0.000 1.061 97 R CA 0.346 56.413 56.100 -0.054 0.000 0.915 97 R CB 1.767 32.037 30.300 -0.050 0.000 1.210 97 R HN 0.273 nan 8.270 nan 0.000 0.442 98 G N 1.412 110.166 108.800 -0.078 0.000 2.795 98 G HA2 0.305 4.265 3.960 0.000 0.000 0.267 98 G HA3 0.305 4.265 3.960 0.000 0.000 0.267 98 G C 0.156 174.977 174.900 -0.132 0.000 1.362 98 G CA -0.680 44.359 45.100 -0.102 0.000 1.048 98 G HN 0.492 nan 8.290 nan 0.000 0.547 99 L N 0.343 121.453 121.223 -0.188 0.000 2.552 99 L HA 0.276 4.616 4.340 0.000 0.000 0.227 99 L C 1.347 178.117 176.870 -0.167 0.000 1.146 99 L CA 1.020 55.679 54.840 -0.303 0.000 0.858 99 L CB -0.629 41.097 42.059 -0.555 0.000 0.969 99 L HN 0.958 nan 8.230 nan 0.000 0.451 100 G N -0.596 108.155 108.800 -0.081 0.000 2.587 100 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 100 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 100 G C -2.403 172.496 174.900 -0.002 0.000 1.236 100 G CA -0.497 44.597 45.100 -0.011 0.000 0.820 100 G HN -0.041 nan 8.290 nan 0.000 0.645 101 P HA 0.127 nan 4.420 nan 0.000 0.217 101 P C 1.276 178.582 177.300 0.011 0.000 1.153 101 P CA 1.429 64.514 63.100 -0.025 0.000 0.843 101 P CB 0.176 31.856 31.700 -0.034 0.000 0.794 102 S N -0.877 114.842 115.700 0.031 0.000 3.208 102 S HA 0.251 4.721 4.470 0.000 0.000 0.195 102 S C -0.636 173.996 174.600 0.054 0.000 1.394 102 S CA -0.748 57.469 58.200 0.028 0.000 1.127 102 S CB -1.247 61.961 63.200 0.013 0.000 1.282 102 S HN 0.042 nan 8.310 nan 0.000 0.513 103 Y N 1.405 121.675 120.300 -0.050 0.000 2.341 103 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 103 Y C -0.430 175.427 175.900 -0.072 0.000 0.997 103 Y CA -1.245 56.818 58.100 -0.061 0.000 1.149 103 Y CB 0.782 39.198 38.460 -0.073 0.000 1.171 103 Y HN 0.577 nan 8.280 nan 0.000 0.494 104 c N 6.261 124.435 118.600 -0.711 0.000 2.322 104 c HA 0.316 4.886 4.570 0.000 0.000 0.324 104 c C 1.180 174.763 174.090 -0.845 0.000 1.249 104 c CA -0.036 55.970 56.329 -0.539 0.000 1.453 104 c CB -0.454 41.928 42.510 -0.214 0.000 2.145 104 c HN 1.023 nan 8.230 nan 0.000 0.466 105 S N 3.090 118.297 115.700 -0.821 0.000 2.595 105 S HA 0.058 4.528 4.470 0.000 0.000 0.235 105 S C -0.078 174.027 174.600 -0.825 0.000 0.974 105 S CA 0.529 58.233 58.200 -0.825 0.000 0.942 105 S CB -0.460 62.274 63.200 -0.775 0.000 0.766 105 S HN 0.641 nan 8.310 nan 0.000 0.536 106 F N 1.659 121.507 119.950 -0.170 0.000 2.467 106 F HA 0.713 5.240 4.527 -0.000 0.000 0.336 106 F C 0.990 176.731 175.800 -0.098 0.000 1.123 106 F CA -0.239 57.702 58.000 -0.099 0.000 0.964 106 F CB 1.326 40.291 39.000 -0.059 0.000 1.136 106 F HN 0.317 nan 8.300 nan 0.000 0.447 107 G N 0.000 108.852 108.800 0.087 0.000 5.446 107 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 107 G CA 0.000 45.120 45.100 0.033 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925