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_B 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 0.000 174.150 174.090 0.100 0.000 1.270 3 c CA 0.000 56.395 56.329 0.110 0.000 1.963 3 c CB 0.000 42.565 42.510 0.092 0.000 2.134 4 E N 4.823 125.081 120.200 0.096 0.000 2.449 4 E HA 0.533 4.884 4.350 0.001 0.000 0.278 4 E C -1.268 175.380 176.600 0.080 0.000 0.992 4 E CA -0.837 55.611 56.400 0.080 0.000 0.807 4 E CB 1.125 30.866 29.700 0.068 0.000 1.350 4 E HN 0.660 nan 8.360 nan 0.000 0.462 5 L N 1.559 122.816 121.223 0.056 0.000 2.462 5 L HA 0.250 4.590 4.340 0.001 0.000 0.272 5 L C 0.645 177.549 176.870 0.056 0.000 1.166 5 L CA 0.434 55.300 54.840 0.043 0.000 0.880 5 L CB 0.254 42.312 42.059 -0.001 0.000 1.142 5 L HN 0.701 nan 8.230 nan 0.000 0.473 6 T N -0.724 113.879 114.554 0.081 0.000 2.916 6 T HA 0.435 4.785 4.350 0.001 0.000 0.292 6 T C -0.311 174.445 174.700 0.093 0.000 1.055 6 T CA -1.159 60.991 62.100 0.084 0.000 1.009 6 T CB 1.592 70.516 68.868 0.094 0.000 1.118 6 T HN 0.298 nan 8.240 nan 0.000 0.497 7 N N 1.501 120.248 118.700 0.079 0.000 2.444 7 N HA 0.540 5.280 4.740 0.001 0.000 0.271 7 N C -0.185 175.382 175.510 0.096 0.000 1.069 7 N CA -0.531 52.570 53.050 0.084 0.000 0.965 7 N CB 0.866 39.389 38.487 0.061 0.000 1.092 7 N HN 0.864 nan 8.380 nan 0.000 0.476 8 I N -2.226 118.417 120.570 0.122 0.000 3.145 8 I HA 0.602 4.773 4.170 0.001 0.000 0.313 8 I C -0.634 175.536 176.117 0.088 0.000 1.122 8 I CA -0.753 60.610 61.300 0.105 0.000 0.987 8 I CB 2.375 40.450 38.000 0.125 0.000 1.236 8 I HN 0.060 nan 8.210 nan 0.000 0.453 9 T N 4.803 119.390 114.554 0.055 0.000 2.772 9 T HA 0.582 4.933 4.350 0.001 0.000 0.288 9 T C -0.137 174.571 174.700 0.014 0.000 0.994 9 T CA -0.357 61.761 62.100 0.031 0.000 0.951 9 T CB 0.708 69.586 68.868 0.017 0.000 0.933 9 T HN 0.582 nan 8.240 nan 0.000 0.447 10 I N 0.405 120.975 120.570 -0.000 0.000 2.577 10 I HA 0.931 5.101 4.170 0.001 0.000 0.305 10 I C -0.149 175.938 176.117 -0.050 0.000 0.986 10 I CA -1.319 59.965 61.300 -0.026 0.000 1.189 10 I CB 1.381 39.364 38.000 -0.029 0.000 1.355 10 I HN 0.558 nan 8.210 nan 0.000 0.476 11 A N 6.725 129.517 122.820 -0.045 0.000 2.304 11 A HA 0.757 5.077 4.320 0.001 0.000 0.323 11 A C -0.563 176.966 177.584 -0.092 0.000 1.195 11 A CA -0.608 51.393 52.037 -0.059 0.000 0.826 11 A CB 0.578 19.547 19.000 -0.050 0.000 1.184 11 A HN 0.739 nan 8.150 nan 0.000 0.496 12 I N 2.498 122.985 120.570 -0.137 0.000 2.339 12 I HA 0.296 4.466 4.170 0.001 0.000 0.290 12 I C 0.181 176.183 176.117 -0.192 0.000 0.994 12 I CA -0.208 60.921 61.300 -0.284 0.000 1.191 12 I CB 1.600 39.393 38.000 -0.346 0.000 1.343 12 I HN 0.867 nan 8.210 nan 0.000 0.458 13 E N 6.799 126.877 120.200 -0.202 0.000 2.199 13 E HA 0.415 4.766 4.350 0.001 0.000 0.269 13 E C -1.092 175.447 176.600 -0.101 0.000 0.899 13 E CA -1.091 55.277 56.400 -0.053 0.000 0.772 13 E CB 2.196 31.936 29.700 0.066 0.000 1.155 13 E HN 0.364 nan 8.360 nan 0.000 0.408 14 K N 2.836 123.153 120.400 -0.138 0.000 2.281 14 K HA 0.071 4.391 4.320 0.001 0.000 0.272 14 K C 0.491 176.918 176.600 -0.288 0.000 1.048 14 K CA -0.278 55.854 56.287 -0.258 0.000 0.898 14 K CB 1.183 33.434 32.500 -0.415 0.000 1.128 14 K HN 0.652 nan 8.250 nan 0.000 0.460 15 E N 2.968 123.080 120.200 -0.147 0.000 2.031 15 E HA -0.234 4.116 4.350 0.001 0.000 0.193 15 E C 1.151 177.599 176.600 -0.254 0.000 0.994 15 E CA 1.986 58.342 56.400 -0.073 0.000 0.800 15 E CB 0.213 29.901 29.700 -0.021 0.000 0.752 15 E HN 0.699 nan 8.360 nan 0.000 0.447 16 E N -0.050 119.946 120.200 -0.340 0.000 2.130 16 E HA -0.209 4.141 4.350 0.001 0.000 0.196 16 E C 2.094 178.414 176.600 -0.466 0.000 0.998 16 E CA 1.323 57.422 56.400 -0.501 0.000 0.806 16 E CB -0.975 28.179 29.700 -0.909 0.000 0.738 16 E HN 0.330 nan 8.360 nan 0.000 0.459 17 c N 0.433 118.693 118.600 -0.565 0.000 2.626 17 c HA 0.271 4.841 4.570 0.001 0.000 0.266 17 c C 0.825 174.451 174.090 -0.774 0.000 1.317 17 c CA -0.338 55.600 56.329 -0.653 0.000 1.716 17 c CB -1.145 40.715 42.510 -1.083 0.000 1.819 17 c HN 0.400 nan 8.230 nan 0.000 0.578 18 R N -0.370 119.586 120.500 -0.907 0.000 3.525 18 R HA -0.211 4.129 4.340 0.001 0.000 0.276 18 R C -0.572 175.017 176.300 -1.186 0.000 1.116 18 R CA 1.059 56.311 56.100 -1.413 0.000 0.745 18 R CB -2.139 27.706 30.300 -0.757 0.000 1.185 18 R HN 0.714 nan 8.270 nan 0.000 0.454 19 F N -3.293 116.261 119.950 -0.660 0.000 2.745 19 F HA 0.718 5.245 4.527 -0.000 0.000 0.316 19 F C -0.410 175.395 175.800 0.008 0.000 1.155 19 F CA -1.692 56.190 58.000 -0.197 0.000 0.937 19 F CB 1.049 39.967 39.000 -0.137 0.000 1.361 19 F HN -0.152 nan 8.300 nan 0.000 0.472 20 c N 1.512 120.372 118.600 0.433 0.000 2.614 20 c HA 0.865 5.436 4.570 0.001 0.000 0.320 20 c C 0.001 174.203 174.090 0.186 0.000 1.200 20 c CA -0.925 55.554 56.329 0.249 0.000 1.700 20 c CB 1.257 43.827 42.510 0.101 0.000 2.275 20 c HN 0.875 nan 8.230 nan 0.000 0.492 21 I N -0.625 120.000 120.570 0.092 0.000 2.648 21 I HA 0.687 4.857 4.170 0.001 0.000 0.304 21 I C -0.165 175.934 176.117 -0.029 0.000 1.009 21 I CA -0.018 61.284 61.300 0.004 0.000 1.114 21 I CB 1.599 39.600 38.000 0.002 0.000 1.293 21 I HN 0.446 nan 8.210 nan 0.000 0.449 22 S N 5.368 121.045 115.700 -0.039 0.000 2.480 22 S HA 0.663 5.133 4.470 0.001 0.000 0.286 22 S C -0.315 174.258 174.600 -0.045 0.000 1.180 22 S CA -0.502 57.673 58.200 -0.042 0.000 1.075 22 S CB 0.687 63.869 63.200 -0.031 0.000 0.996 22 S HN 0.430 nan 8.310 nan 0.000 0.487 23 I N 3.216 123.749 120.570 -0.061 0.000 2.498 23 I HA 0.323 4.493 4.170 0.001 0.000 0.290 23 I C -0.708 175.397 176.117 -0.021 0.000 1.032 23 I CA -0.946 60.317 61.300 -0.062 0.000 1.073 23 I CB 2.031 39.929 38.000 -0.169 0.000 1.251 23 I HN 0.410 nan 8.210 nan 0.000 0.426 24 N N 3.348 122.059 118.700 0.019 0.000 2.458 24 N HA 0.408 5.149 4.740 0.001 0.000 0.270 24 N C -0.309 175.260 175.510 0.098 0.000 1.102 24 N CA 0.197 53.279 53.050 0.053 0.000 0.967 24 N CB 1.363 39.878 38.487 0.047 0.000 1.078 24 N HN 0.643 nan 8.380 nan 0.000 0.471 25 T N -0.111 114.524 114.554 0.136 0.000 2.618 25 T HA 0.608 4.958 4.350 0.001 0.000 0.286 25 T C -1.258 173.543 174.700 0.167 0.000 1.027 25 T CA -0.467 61.750 62.100 0.196 0.000 1.063 25 T CB 0.610 69.686 68.868 0.348 0.000 1.440 25 T HN 0.310 nan 8.240 nan 0.000 0.505 26 T N 1.426 116.053 114.554 0.121 0.000 2.840 26 T HA 0.623 4.974 4.350 0.001 0.000 0.287 26 T C -1.382 173.262 174.700 -0.093 0.000 0.991 26 T CA -0.444 61.676 62.100 0.034 0.000 0.964 26 T CB 0.718 69.553 68.868 -0.055 0.000 0.954 26 T HN 0.562 nan 8.240 nan 0.000 0.438 27 W N 0.841 122.161 121.300 0.033 0.000 3.698 27 W HA 0.622 5.283 4.660 0.001 0.000 0.348 27 W C -0.538 176.012 176.519 0.051 0.000 1.157 27 W CA -0.691 56.675 57.345 0.035 0.000 0.951 27 W CB 0.950 30.427 29.460 0.028 0.000 1.671 27 W HN 0.561 nan 8.180 nan 0.000 0.615 28 c N 2.224 121.108 118.600 0.474 0.000 2.358 28 c HA 0.964 5.534 4.570 0.001 0.000 0.342 28 c C 0.082 174.299 174.090 0.212 0.000 1.234 28 c CA -0.299 56.204 56.329 0.290 0.000 1.969 28 c CB -0.062 42.652 42.510 0.339 0.000 2.346 28 c HN 0.556 nan 8.230 nan 0.000 0.525 29 A N 1.899 124.798 122.820 0.133 0.000 2.590 29 A HA 0.919 5.239 4.320 0.001 0.000 0.294 29 A C -0.381 177.230 177.584 0.046 0.000 1.046 29 A CA 0.347 52.425 52.037 0.068 0.000 0.684 29 A CB 0.742 19.781 19.000 0.066 0.000 1.279 29 A HN 2.373 nan 8.150 nan 0.000 0.415 30 G N -0.638 108.139 108.800 -0.038 0.000 2.278 30 G HA2 0.451 4.411 3.960 0.001 0.000 0.265 30 G HA3 0.451 4.411 3.960 0.001 0.000 0.265 30 G C -1.603 173.164 174.900 -0.221 0.000 1.329 30 G CA -0.360 44.729 45.100 -0.018 0.000 1.017 30 G HN 1.363 nan 8.290 nan 0.000 0.472 31 Y N -0.684 119.642 120.300 0.045 0.000 2.457 31 Y HA 0.721 5.271 4.550 0.001 0.000 0.333 31 Y C 0.731 176.661 175.900 0.049 0.000 1.119 31 Y CA -0.604 57.522 58.100 0.043 0.000 1.143 31 Y CB 2.183 40.670 38.460 0.045 0.000 1.230 31 Y HN 0.702 nan 8.280 nan 0.000 0.469 32 c N 1.495 120.202 118.600 0.177 0.000 2.888 32 c HA 0.328 4.899 4.570 0.001 0.000 0.308 32 c C -0.994 173.195 174.090 0.164 0.000 1.213 32 c CA -1.381 55.031 56.329 0.137 0.000 1.461 32 c CB 1.030 43.573 42.510 0.054 0.000 1.934 32 c HN 0.786 nan 8.230 nan 0.000 0.474 33 Y N 2.309 122.638 120.300 0.049 0.000 2.309 33 Y HA 0.606 5.156 4.550 0.001 0.000 0.327 33 Y C 0.580 176.494 175.900 0.024 0.000 1.172 33 Y CA 0.641 58.765 58.100 0.040 0.000 1.280 33 Y CB 0.909 39.387 38.460 0.030 0.000 1.234 33 Y HN 0.839 nan 8.280 nan 0.000 0.512 34 T N 4.859 119.023 114.554 -0.650 0.000 2.932 34 T HA 0.587 4.938 4.350 0.001 0.000 0.318 34 T C -1.144 173.169 174.700 -0.645 0.000 1.265 34 T CA -1.349 60.470 62.100 -0.467 0.000 1.036 34 T CB 1.806 70.552 68.868 -0.204 0.000 1.209 34 T HN 0.886 nan 8.240 nan 0.000 0.484 35 R N 0.330 120.613 120.500 -0.362 0.000 2.892 35 R HA 0.815 5.156 4.340 0.001 0.000 0.265 35 R C -1.774 174.462 176.300 -0.106 0.000 1.025 35 R CA -0.818 55.148 56.100 -0.222 0.000 0.982 35 R CB 1.532 31.776 30.300 -0.093 0.000 1.185 35 R HN 0.553 nan 8.270 nan 0.000 0.484 36 D N 1.821 122.182 120.400 -0.065 0.000 2.440 36 D HA 0.279 4.920 4.640 0.001 0.000 0.239 36 D C -0.033 176.261 176.300 -0.010 0.000 1.084 36 D CA -0.644 53.334 54.000 -0.037 0.000 0.843 36 D CB 1.079 41.857 40.800 -0.036 0.000 1.097 36 D HN 0.510 nan 8.370 nan 0.000 0.531 37 L N 2.696 123.919 121.223 0.000 0.000 2.516 37 L HA 0.009 4.349 4.340 0.001 0.000 0.288 37 L C 1.218 178.104 176.870 0.027 0.000 1.246 37 L CA -0.199 54.655 54.840 0.024 0.000 0.844 37 L CB 0.483 42.555 42.059 0.022 0.000 1.106 37 L HN 0.325 nan 8.230 nan 0.000 0.509 38 V N 1.089 121.038 119.914 0.059 0.000 3.455 38 V HA 0.032 4.153 4.120 0.001 0.000 0.250 38 V C -0.149 176.010 176.094 0.108 0.000 1.230 38 V CA 0.147 62.486 62.300 0.065 0.000 1.105 38 V CB 0.173 32.037 31.823 0.069 0.000 0.850 38 V HN 0.599 nan 8.190 nan 0.000 0.461 39 Y N 1.971 122.272 120.300 0.003 0.000 2.352 39 Y HA 0.549 5.100 4.550 0.001 0.000 0.339 39 Y C -0.048 175.853 175.900 0.002 0.000 0.992 39 Y CA -1.199 56.903 58.100 0.003 0.000 1.100 39 Y CB 1.160 39.623 38.460 0.004 0.000 1.192 39 Y HN -0.091 nan 8.280 nan 0.000 0.458 40 K N 5.713 125.674 120.400 -0.731 0.000 2.367 40 K HA 0.201 4.522 4.320 0.001 0.000 0.263 40 K C -1.699 174.522 176.600 -0.633 0.000 1.000 40 K CA -0.381 55.614 56.287 -0.488 0.000 0.891 40 K CB 0.910 33.235 32.500 -0.291 0.000 1.117 40 K HN 0.791 nan 8.250 nan 0.000 0.443 41 D N 6.349 126.595 120.400 -0.256 0.000 2.412 41 D HA 0.234 4.875 4.640 0.001 0.000 0.224 41 D C -1.810 174.456 176.300 -0.057 0.000 1.093 41 D CA -2.287 51.672 54.000 -0.070 0.000 0.850 41 D CB 1.899 42.776 40.800 0.129 0.000 1.046 41 D HN 0.288 nan 8.370 nan 0.000 0.507 42 P HA -0.085 nan 4.420 nan 0.000 0.222 42 P C 0.654 177.943 177.300 -0.019 0.000 1.142 42 P CA 0.717 63.790 63.100 -0.045 0.000 0.788 42 P CB 0.366 32.041 31.700 -0.041 0.000 0.767 43 A N -0.966 121.852 122.820 -0.003 0.000 2.147 43 A HA 0.046 4.366 4.320 0.001 0.000 0.211 43 A C 1.802 179.395 177.584 0.015 0.000 1.160 43 A CA 0.217 52.259 52.037 0.009 0.000 0.781 43 A CB -0.405 18.605 19.000 0.017 0.000 0.842 43 A HN 0.010 nan 8.150 nan 0.000 0.475 44 R N 0.799 121.312 120.500 0.021 0.000 2.997 44 R HA 0.256 4.596 4.340 0.001 0.000 0.358 44 R C -2.597 173.714 176.300 0.019 0.000 1.191 44 R CA -1.470 54.647 56.100 0.029 0.000 1.113 44 R CB -0.159 30.173 30.300 0.054 0.000 1.433 44 R HN 0.180 nan 8.270 nan 0.000 0.584 45 P HA -0.116 nan 4.420 nan 0.000 0.270 45 P C -0.586 176.715 177.300 0.003 0.000 1.216 45 P CA 0.360 63.458 63.100 -0.004 0.000 0.788 45 P CB 0.528 32.223 31.700 -0.009 0.000 0.883 46 K N 1.161 121.558 120.400 -0.004 0.000 2.180 46 K HA 0.445 4.765 4.320 0.001 0.000 0.251 46 K C -0.110 176.489 176.600 -0.003 0.000 1.014 46 K CA -0.216 56.069 56.287 -0.002 0.000 0.913 46 K CB 0.562 33.055 32.500 -0.011 0.000 1.008 46 K HN 0.345 nan 8.250 nan 0.000 0.490 47 I N 0.957 121.527 120.570 -0.001 0.000 2.619 47 I HA 0.132 4.302 4.170 0.001 0.000 0.292 47 I C -0.995 175.115 176.117 -0.011 0.000 1.100 47 I CA -0.790 60.507 61.300 -0.004 0.000 1.043 47 I CB 2.545 40.547 38.000 0.004 0.000 1.239 47 I HN 0.620 nan 8.210 nan 0.000 0.420 48 Q N 5.110 124.897 119.800 -0.021 0.000 2.394 48 Q HA 0.574 4.914 4.340 0.001 0.000 0.273 48 Q C -1.445 174.535 176.000 -0.033 0.000 1.089 48 Q CA -0.999 54.785 55.803 -0.031 0.000 0.812 48 Q CB 3.371 32.087 28.738 -0.038 0.000 1.353 48 Q HN 0.398 nan 8.270 nan 0.000 0.438 49 K N 0.573 120.952 120.400 -0.035 0.000 2.318 49 K HA 0.634 4.955 4.320 0.001 0.000 0.249 49 K C -0.963 175.604 176.600 -0.055 0.000 0.942 49 K CA -0.582 55.674 56.287 -0.052 0.000 0.808 49 K CB 2.382 34.856 32.500 -0.043 0.000 1.189 49 K HN 0.400 nan 8.250 nan 0.000 0.428 50 T N 0.183 114.689 114.554 -0.079 0.000 2.930 50 T HA 0.225 4.575 4.350 0.001 0.000 0.290 50 T C -0.944 173.713 174.700 -0.072 0.000 1.052 50 T CA -0.489 61.574 62.100 -0.062 0.000 1.017 50 T CB 1.021 69.862 68.868 -0.045 0.000 1.137 50 T HN 0.713 nan 8.240 nan 0.000 0.511 51 c N 3.096 121.677 118.600 -0.031 0.000 2.576 51 c HA 0.769 5.339 4.570 0.001 0.000 0.401 51 c C 0.591 174.718 174.090 0.062 0.000 1.314 51 c CA 0.404 56.739 56.329 0.009 0.000 1.855 51 c CB -1.133 41.391 42.510 0.022 0.000 2.537 51 c HN 0.997 nan 8.230 nan 0.000 0.578 52 T N 4.219 118.842 114.554 0.114 0.000 2.663 52 T HA 0.463 4.813 4.350 0.001 0.000 0.305 52 T C -0.878 174.032 174.700 0.350 0.000 1.660 52 T CA -0.580 61.670 62.100 0.250 0.000 0.976 52 T CB 0.285 69.245 68.868 0.154 0.000 1.705 52 T HN 0.925 nan 8.240 nan 0.000 0.494 53 F N 1.946 122.067 119.950 0.285 0.000 2.418 53 F HA 0.672 5.199 4.527 0.001 0.000 0.341 53 F C 1.218 177.102 175.800 0.140 0.000 1.120 53 F CA -0.652 57.444 58.000 0.159 0.000 1.232 53 F CB 0.671 39.699 39.000 0.047 0.000 1.175 53 F HN 0.750 nan 8.300 nan 0.000 0.569 54 K N -0.073 120.253 120.400 -0.125 0.000 2.287 54 K HA 0.202 4.523 4.320 0.001 0.000 0.199 54 K C -0.436 176.082 176.600 -0.137 0.000 1.061 54 K CA 0.436 56.436 56.287 -0.478 0.000 0.976 54 K CB 0.349 32.462 32.500 -0.645 0.000 0.898 54 K HN 0.747 nan 8.250 nan 0.000 0.492 55 E N 1.046 121.290 120.200 0.074 0.000 2.343 55 E HA 0.276 4.627 4.350 0.001 0.000 0.278 55 E C -1.302 175.360 176.600 0.104 0.000 0.910 55 E CA -0.695 55.783 56.400 0.130 0.000 0.757 55 E CB 2.206 31.910 29.700 0.007 0.000 1.218 55 E HN 0.272 nan 8.360 nan 0.000 0.435 56 L N -0.801 120.446 121.223 0.040 0.000 2.415 56 L HA 0.853 5.194 4.340 0.001 0.000 0.256 56 L C -0.907 175.881 176.870 -0.135 0.000 1.010 56 L CA -0.979 53.742 54.840 -0.199 0.000 0.826 56 L CB 2.104 43.869 42.059 -0.489 0.000 1.405 56 L HN 0.426 nan 8.230 nan 0.000 0.410 57 V N -0.717 119.068 119.914 -0.216 0.000 3.102 57 V HA 0.633 4.754 4.120 0.001 0.000 0.312 57 V C -1.526 174.436 176.094 -0.220 0.000 1.135 57 V CA -0.593 61.643 62.300 -0.107 0.000 1.022 57 V CB 2.044 33.811 31.823 -0.093 0.000 1.056 57 V HN 0.783 nan 8.190 nan 0.000 0.436 58 Y N 0.670 120.862 120.300 -0.179 0.000 2.387 58 Y HA 0.752 5.302 4.550 0.001 0.000 0.336 58 Y C 0.460 176.193 175.900 -0.279 0.000 1.067 58 Y CA -0.340 57.618 58.100 -0.237 0.000 1.114 58 Y CB 1.871 40.228 38.460 -0.172 0.000 1.208 58 Y HN 0.765 nan 8.280 nan 0.000 0.458 59 E N 0.649 120.639 120.200 -0.351 0.000 2.393 59 E HA 0.549 4.900 4.350 0.001 0.000 0.273 59 E C -1.212 175.243 176.600 -0.243 0.000 0.918 59 E CA -1.060 55.152 56.400 -0.312 0.000 0.773 59 E CB 2.350 31.810 29.700 -0.399 0.000 1.275 59 E HN 0.446 nan 8.360 nan 0.000 0.451 60 T N 0.655 115.201 114.554 -0.013 0.000 2.940 60 T HA 0.567 4.917 4.350 0.001 0.000 0.288 60 T C -1.129 173.714 174.700 0.238 0.000 1.033 60 T CA -0.660 61.513 62.100 0.122 0.000 1.033 60 T CB 1.803 70.717 68.868 0.077 0.000 1.079 60 T HN 0.193 nan 8.240 nan 0.000 0.496 61 V N 1.440 121.526 119.914 0.286 0.000 2.932 61 V HA 0.607 4.727 4.120 0.001 0.000 0.307 61 V C -1.013 175.197 176.094 0.193 0.000 1.147 61 V CA -1.056 61.393 62.300 0.249 0.000 0.951 61 V CB 2.261 34.258 31.823 0.290 0.000 1.031 61 V HN 0.805 nan 8.190 nan 0.000 0.426 62 R N 3.316 123.898 120.500 0.138 0.000 2.340 62 R HA 0.689 5.030 4.340 0.001 0.000 0.300 62 R C -1.211 175.155 176.300 0.110 0.000 1.069 62 R CA -0.135 56.033 56.100 0.114 0.000 0.984 62 R CB 1.288 31.639 30.300 0.084 0.000 1.003 62 R HN 0.607 nan 8.270 nan 0.000 0.459 63 V N 6.633 126.617 119.914 0.116 0.000 2.448 63 V HA 0.391 4.512 4.120 0.001 0.000 0.295 63 V C -2.177 173.997 176.094 0.135 0.000 1.025 63 V CA -2.456 59.916 62.300 0.120 0.000 0.859 63 V CB 1.494 33.382 31.823 0.110 0.000 0.988 63 V HN 0.818 nan 8.190 nan 0.000 0.431 64 P HA 0.194 nan 4.420 nan 0.000 0.267 64 P C 0.490 177.947 177.300 0.260 0.000 1.200 64 P CA 0.520 63.724 63.100 0.173 0.000 0.772 64 P CB 0.690 32.457 31.700 0.111 0.000 0.855 65 G N 0.584 109.496 108.800 0.187 0.000 2.630 65 G HA2 0.594 4.554 3.960 0.001 0.000 0.223 65 G HA3 0.594 4.554 3.960 0.001 0.000 0.223 65 G C -0.394 174.639 174.900 0.221 0.000 1.434 65 G CA -0.077 45.125 45.100 0.169 0.000 1.057 65 G HN 0.798 nan 8.290 nan 0.000 0.570 66 c N -4.939 113.744 118.600 0.139 0.000 3.253 66 c HA 0.741 5.312 4.570 0.001 0.000 0.361 66 c C 1.706 175.790 174.090 -0.009 0.000 1.498 66 c CA 0.045 56.441 56.329 0.111 0.000 1.163 66 c CB 0.881 43.491 42.510 0.167 0.000 1.687 66 c HN 2.223 nan 8.230 nan 0.000 0.430 67 A N 1.019 123.793 122.820 -0.077 0.000 2.262 67 A HA -0.329 3.991 4.320 0.001 0.000 0.280 67 A C 1.099 178.352 177.584 -0.553 0.000 3.215 67 A CA 3.126 54.983 52.037 -0.300 0.000 1.023 67 A CB -2.121 16.787 19.000 -0.153 0.000 0.585 67 A HN 1.443 nan 8.150 nan 0.000 0.462 68 H N -1.582 117.280 119.070 -0.348 0.000 2.575 68 H HA 0.468 5.024 4.556 0.000 0.000 0.256 68 H C -0.925 173.978 175.328 -0.708 0.000 1.162 68 H CA 0.029 55.786 56.048 -0.484 0.000 0.969 68 H CB 0.335 29.808 29.762 -0.481 0.000 1.796 68 H HN 0.729 nan 8.280 nan 0.000 0.607 69 H N -0.139 118.956 119.070 0.042 0.000 2.934 69 H HA 0.582 5.138 4.556 0.000 0.000 0.340 69 H C -0.500 174.836 175.328 0.013 0.000 1.008 69 H CA -0.804 55.257 56.048 0.022 0.000 1.317 69 H CB 1.326 31.082 29.762 -0.010 0.000 1.670 69 H HN 0.363 nan 8.280 nan 0.000 0.516 70 A N 2.354 125.241 122.820 0.112 0.000 2.346 70 A HA 0.182 4.503 4.320 0.001 0.000 0.252 70 A C 0.022 177.658 177.584 0.086 0.000 1.089 70 A CA -0.624 51.458 52.037 0.076 0.000 0.797 70 A CB 0.224 19.257 19.000 0.056 0.000 1.047 70 A HN 0.761 nan 8.150 nan 0.000 0.494 71 D N 0.301 120.746 120.400 0.075 0.000 2.461 71 D HA 0.279 4.919 4.640 0.001 0.000 0.231 71 D C 0.708 177.054 176.300 0.076 0.000 1.208 71 D CA 1.579 55.627 54.000 0.079 0.000 0.879 71 D CB 0.346 41.187 40.800 0.068 0.000 1.220 71 D HN 0.695 nan 8.370 nan 0.000 0.480 72 S N -0.523 115.227 115.700 0.083 0.000 2.720 72 S HA 0.760 5.230 4.470 0.001 0.000 0.287 72 S C -0.750 173.916 174.600 0.110 0.000 1.168 72 S CA -1.009 57.243 58.200 0.087 0.000 0.832 72 S CB 1.070 64.317 63.200 0.078 0.000 1.166 72 S HN 0.302 nan 8.310 nan 0.000 0.493 73 L N 0.975 122.273 121.223 0.125 0.000 2.333 73 L HA 0.688 5.028 4.340 0.001 0.000 0.269 73 L C -1.450 175.569 176.870 0.247 0.000 1.010 73 L CA -0.851 54.084 54.840 0.159 0.000 0.818 73 L CB 1.603 43.731 42.059 0.114 0.000 1.306 73 L HN 0.818 nan 8.230 nan 0.000 0.430 74 Y N 0.517 120.890 120.300 0.122 0.000 2.386 74 Y HA 0.479 5.030 4.550 0.002 0.000 0.334 74 Y C -0.759 175.285 175.900 0.241 0.000 1.002 74 Y CA -0.791 57.401 58.100 0.152 0.000 1.068 74 Y CB 1.994 40.532 38.460 0.128 0.000 1.203 74 Y HN 0.579 nan 8.280 nan 0.000 0.443 75 T N 6.438 120.768 114.554 -0.373 0.000 2.795 75 T HA 0.540 4.890 4.350 0.001 0.000 0.282 75 T C -1.290 173.227 174.700 -0.306 0.000 0.980 75 T CA -0.455 61.536 62.100 -0.182 0.000 1.012 75 T CB 0.552 69.393 68.868 -0.046 0.000 0.936 75 T HN 0.523 nan 8.240 nan 0.000 0.457 76 Y N 0.630 120.809 120.300 -0.202 0.000 2.553 76 Y HA 0.758 5.308 4.550 0.001 0.000 0.347 76 Y C -3.337 172.372 175.900 -0.320 0.000 1.019 76 Y CA -3.810 54.172 58.100 -0.196 0.000 1.032 76 Y CB 0.640 39.095 38.460 -0.009 0.000 1.284 76 Y HN 0.318 nan 8.280 nan 0.000 0.466 77 P HA 0.320 nan 4.420 nan 0.000 0.285 77 P C -1.059 176.238 177.300 -0.005 0.000 1.259 77 P CA -0.365 62.442 63.100 -0.488 0.000 0.794 77 P CB 1.900 33.507 31.700 -0.154 0.000 0.940 78 V N 2.806 122.496 119.914 -0.375 0.000 2.409 78 V HA 0.467 4.588 4.120 0.001 0.000 0.290 78 V C 0.448 176.041 176.094 -0.835 0.000 1.017 78 V CA -1.056 60.954 62.300 -0.484 0.000 0.841 78 V CB 1.191 32.827 31.823 -0.313 0.000 1.003 78 V HN 0.746 nan 8.190 nan 0.000 0.426 79 A N 3.830 125.713 122.820 -1.561 0.000 2.561 79 A HA 0.352 4.673 4.320 0.001 0.000 0.234 79 A C 1.144 178.424 177.584 -0.506 0.000 1.055 79 A CA 0.858 52.238 52.037 -1.096 0.000 0.756 79 A CB 0.138 18.478 19.000 -1.100 0.000 0.986 79 A HN 0.870 nan 8.150 nan 0.000 0.505 80 T N 0.684 115.061 114.554 -0.295 0.000 2.955 80 T HA 0.239 4.589 4.350 0.001 0.000 0.251 80 T C 0.435 175.069 174.700 -0.109 0.000 1.002 80 T CA 0.557 62.553 62.100 -0.172 0.000 0.970 80 T CB 0.115 68.908 68.868 -0.125 0.000 1.091 80 T HN 0.736 nan 8.240 nan 0.000 0.495 81 Q N 0.216 119.964 119.800 -0.087 0.000 2.364 81 Q HA 0.401 4.742 4.340 0.001 0.000 0.257 81 Q C -1.791 174.209 176.000 0.000 0.000 0.956 81 Q CA -0.457 55.318 55.803 -0.045 0.000 0.924 81 Q CB 1.578 30.280 28.738 -0.060 0.000 1.413 81 Q HN 0.272 nan 8.270 nan 0.000 0.418 82 c N 2.774 121.402 118.600 0.047 0.000 2.354 82 c HA 0.832 5.403 4.570 0.001 0.000 0.381 82 c C -0.529 173.684 174.090 0.204 0.000 1.240 82 c CA -0.206 56.211 56.329 0.148 0.000 2.089 82 c CB 1.127 43.725 42.510 0.147 0.000 2.234 82 c HN 0.985 nan 8.230 nan 0.000 0.544 83 H N -1.977 117.109 119.070 0.026 0.000 2.950 83 H HA 0.315 4.872 4.556 0.001 0.000 0.307 83 H C -1.773 173.567 175.328 0.020 0.000 1.403 83 H CA -1.270 54.787 56.048 0.015 0.000 1.145 83 H CB 0.006 29.764 29.762 -0.007 0.000 1.844 83 H HN 0.581 nan 8.280 nan 0.000 0.515 84 c N 1.955 120.502 118.600 -0.088 0.000 2.322 84 c HA 0.785 5.356 4.570 0.001 0.000 0.343 84 c C 1.196 175.060 174.090 -0.377 0.000 1.190 84 c CA 0.980 57.203 56.329 -0.177 0.000 1.704 84 c CB -0.818 41.673 42.510 -0.032 0.000 2.293 84 c HN 0.881 nan 8.230 nan 0.000 0.523 85 G N 2.809 111.284 108.800 -0.541 0.000 2.911 85 G HA2 0.510 4.471 3.960 0.001 0.000 0.299 85 G HA3 0.510 4.471 3.960 0.001 0.000 0.299 85 G C -1.543 173.208 174.900 -0.248 0.000 1.283 85 G CA -0.621 44.188 45.100 -0.486 0.000 0.805 85 G HN 0.566 nan 8.290 nan 0.000 0.548 86 K N -0.084 120.221 120.400 -0.158 0.000 2.172 86 K HA 0.407 4.728 4.320 0.001 0.000 0.276 86 K C 0.412 176.963 176.600 -0.082 0.000 1.013 86 K CA -0.430 55.805 56.287 -0.087 0.000 0.913 86 K CB 1.281 33.754 32.500 -0.045 0.000 1.055 86 K HN 0.707 nan 8.250 nan 0.000 0.461 87 c N 0.978 119.549 118.600 -0.048 0.000 2.653 87 c HA 0.150 4.721 4.570 0.001 0.000 0.421 87 c C 0.417 174.506 174.090 -0.001 0.000 1.334 87 c CA -0.865 55.456 56.329 -0.013 0.000 1.885 87 c CB -0.401 42.121 42.510 0.020 0.000 2.645 87 c HN 0.767 nan 8.230 nan 0.000 0.601 88 D N 2.697 123.102 120.400 0.009 0.000 2.422 88 D HA 0.195 4.835 4.640 0.001 0.000 0.227 88 D C 1.404 177.749 176.300 0.075 0.000 1.190 88 D CA 0.388 54.406 54.000 0.030 0.000 0.905 88 D CB 0.658 41.466 40.800 0.013 0.000 1.034 88 D HN 0.857 nan 8.370 nan 0.000 0.507 89 S N 2.423 118.153 115.700 0.051 0.000 2.537 89 S HA -0.157 4.314 4.470 0.001 0.000 0.240 89 S C 1.171 175.806 174.600 0.060 0.000 0.981 89 S CA 0.433 58.664 58.200 0.051 0.000 0.948 89 S CB 0.005 63.223 63.200 0.030 0.000 0.759 89 S HN 0.405 nan 8.310 nan 0.000 0.531 90 D N 2.353 122.795 120.400 0.069 0.000 2.097 90 D HA -0.052 4.589 4.640 0.001 0.000 0.197 90 D C 2.231 178.591 176.300 0.099 0.000 0.984 90 D CA 1.866 55.910 54.000 0.073 0.000 0.826 90 D CB -0.376 40.467 40.800 0.072 0.000 0.973 90 D HN 0.704 nan 8.370 nan 0.000 0.460 91 S N -1.454 114.335 115.700 0.147 0.000 2.523 91 S HA 0.142 4.612 4.470 0.001 0.000 0.217 91 S C 0.705 175.419 174.600 0.190 0.000 0.996 91 S CA -0.267 58.047 58.200 0.189 0.000 0.921 91 S CB 0.587 63.967 63.200 0.299 0.000 0.829 91 S HN -0.069 nan 8.310 nan 0.000 0.495 92 T N 2.252 116.907 114.554 0.170 0.000 2.887 92 T HA 0.483 4.834 4.350 0.001 0.000 0.288 92 T C -1.671 173.075 174.700 0.077 0.000 1.021 92 T CA -0.536 61.654 62.100 0.149 0.000 1.000 92 T CB 1.794 70.790 68.868 0.214 0.000 1.034 92 T HN 0.171 nan 8.240 nan 0.000 0.467 93 D N 1.174 121.600 120.400 0.044 0.000 2.359 93 D HA 0.300 4.940 4.640 0.001 0.000 0.230 93 D C -0.518 175.786 176.300 0.008 0.000 1.118 93 D CA -0.505 53.504 54.000 0.015 0.000 0.844 93 D CB 0.281 41.077 40.800 -0.007 0.000 1.059 93 D HN 0.495 nan 8.370 nan 0.000 0.493 94 c N 4.992 123.597 118.600 0.008 0.000 2.138 94 c HA 0.441 5.012 4.570 0.001 0.000 0.398 94 c C 0.824 174.907 174.090 -0.013 0.000 1.029 94 c CA -0.681 55.649 56.329 0.001 0.000 1.426 94 c CB -1.749 40.765 42.510 0.005 0.000 1.652 94 c HN 0.661 nan 8.230 nan 0.000 0.486 95 T N -1.556 112.985 114.554 -0.022 0.000 2.889 95 T HA 0.508 4.858 4.350 0.001 0.000 0.278 95 T C 1.095 175.775 174.700 -0.033 0.000 0.995 95 T CA -0.558 61.524 62.100 -0.030 0.000 0.966 95 T CB 1.038 69.882 68.868 -0.041 0.000 1.237 95 T HN 0.070 nan 8.240 nan 0.000 0.591 96 V N -0.280 119.613 119.914 -0.036 0.000 2.379 96 V HA 0.249 4.370 4.120 0.001 0.000 0.243 96 V C 1.223 177.291 176.094 -0.043 0.000 1.035 96 V CA 1.028 63.305 62.300 -0.037 0.000 1.035 96 V CB -0.643 31.160 31.823 -0.034 0.000 0.673 96 V HN 0.699 nan 8.190 nan 0.000 0.457 97 R N -1.108 119.362 120.500 -0.049 0.000 2.574 97 R HA 0.557 4.897 4.340 0.001 0.000 0.288 97 R C -0.032 176.224 176.300 -0.073 0.000 1.004 97 R CA 0.061 56.127 56.100 -0.058 0.000 0.895 97 R CB 2.027 32.294 30.300 -0.055 0.000 1.191 97 R HN 0.360 nan 8.270 nan 0.000 0.444 98 G N 1.220 109.970 108.800 -0.084 0.000 2.606 98 G HA2 0.282 4.243 3.960 0.001 0.000 0.262 98 G HA3 0.282 4.243 3.960 0.001 0.000 0.262 98 G C 0.547 175.363 174.900 -0.140 0.000 1.394 98 G CA -0.634 44.401 45.100 -0.108 0.000 1.044 98 G HN 0.456 nan 8.290 nan 0.000 0.553 99 L N 0.450 121.553 121.223 -0.199 0.000 2.418 99 L HA 0.313 4.653 4.340 0.001 0.000 0.218 99 L C 1.349 178.140 176.870 -0.132 0.000 1.125 99 L CA 0.924 55.587 54.840 -0.295 0.000 0.835 99 L CB -0.684 40.981 42.059 -0.657 0.000 0.953 99 L HN 0.923 nan 8.230 nan 0.000 0.454 100 G N -0.623 108.129 108.800 -0.079 0.000 2.650 100 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 100 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 100 G C -2.279 172.617 174.900 -0.007 0.000 1.205 100 G CA -0.680 44.405 45.100 -0.026 0.000 0.781 100 G HN -0.099 nan 8.290 nan 0.000 0.648 101 P HA -0.052 nan 4.420 nan 0.000 0.213 101 P C 1.895 179.199 177.300 0.006 0.000 1.170 101 P CA 2.123 65.197 63.100 -0.042 0.000 0.902 101 P CB -0.043 31.628 31.700 -0.047 0.000 0.789 102 S N -2.102 113.609 115.700 0.020 0.000 2.767 102 S HA 0.061 4.532 4.470 0.001 0.000 0.253 102 S C 0.037 174.652 174.600 0.025 0.000 1.082 102 S CA -0.709 57.498 58.200 0.011 0.000 1.148 102 S CB -1.608 61.592 63.200 0.000 0.000 0.808 102 S HN 0.057 nan 8.310 nan 0.000 0.466 103 Y N 1.221 121.487 120.300 -0.056 0.000 2.359 103 Y HA 0.457 5.007 4.550 0.001 0.000 0.330 103 Y C -0.057 175.801 175.900 -0.070 0.000 1.143 103 Y CA -1.123 56.939 58.100 -0.064 0.000 1.318 103 Y CB 0.553 38.968 38.460 -0.074 0.000 1.234 103 Y HN 0.450 nan 8.280 nan 0.000 0.522 104 c N 5.201 123.146 118.600 -1.092 0.000 2.535 104 c HA 0.369 4.940 4.570 0.001 0.000 0.319 104 c C 0.969 174.443 174.090 -1.027 0.000 1.171 104 c CA -0.383 55.483 56.329 -0.772 0.000 1.394 104 c CB 0.766 43.088 42.510 -0.313 0.000 1.990 104 c HN 1.003 nan 8.230 nan 0.000 0.466 105 S N 2.822 117.989 115.700 -0.889 0.000 2.507 105 S HA 0.102 4.573 4.470 0.001 0.000 0.235 105 S C -0.166 173.860 174.600 -0.956 0.000 0.988 105 S CA 0.941 58.571 58.200 -0.950 0.000 0.944 105 S CB -0.268 62.227 63.200 -1.175 0.000 0.762 105 S HN 0.668 nan 8.310 nan 0.000 0.526 106 F N 0.516 120.375 119.950 -0.152 0.000 2.532 106 F HA 0.687 5.213 4.527 -0.000 0.000 0.321 106 F C 0.758 176.508 175.800 -0.082 0.000 1.089 106 F CA -0.646 57.306 58.000 -0.081 0.000 0.926 106 F CB 1.261 40.238 39.000 -0.039 0.000 1.168 106 F HN 0.137 nan 8.300 nan 0.000 0.459 107 G N 0.000 108.866 108.800 0.110 0.000 5.446 107 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 107 G CA 0.000 45.124 45.100 0.040 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925