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 4bir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TQTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 c N 1.283 119.868 118.600 -0.025 0.000 2.330 2 c HA 0.526 5.101 4.570 0.009 0.000 0.344 2 c C 1.098 175.164 174.090 -0.039 0.000 1.273 2 c CA -0.417 55.903 56.329 -0.014 0.000 1.879 2 c CB 0.440 42.941 42.510 -0.015 0.000 2.376 2 c HN 0.864 nan 8.230 nan 0.000 0.534 3 D N 0.175 120.563 120.400 -0.020 0.000 2.234 3 D HA 0.017 4.662 4.640 0.009 0.000 0.205 3 D C -0.370 175.659 176.300 -0.451 0.000 0.962 3 D CA 1.561 55.451 54.000 -0.183 0.000 0.855 3 D CB 0.222 40.961 40.800 -0.100 0.000 0.951 3 D HN 0.695 nan 8.370 nan 0.000 0.500 4 Y N -0.755 119.588 120.300 0.071 0.000 2.396 4 Y HA 0.309 4.863 4.550 0.007 0.000 0.332 4 Y C -0.311 175.650 175.900 0.101 0.000 1.034 4 Y CA -0.805 57.350 58.100 0.092 0.000 1.057 4 Y CB 2.159 40.694 38.460 0.125 0.000 1.220 4 Y HN -0.438 nan 8.280 nan 0.000 0.440 5 T N 2.888 117.560 114.554 0.197 0.000 2.786 5 T HA 0.421 4.777 4.350 0.009 0.000 0.283 5 T C -1.006 173.761 174.700 0.112 0.000 0.992 5 T CA -0.404 61.751 62.100 0.091 0.000 0.954 5 T CB 0.262 69.146 68.868 0.027 0.000 0.934 5 T HN 0.668 nan 8.240 nan 0.000 0.440 6 c N 4.057 122.720 118.600 0.105 0.000 2.294 6 c HA 0.773 5.348 4.570 0.009 0.000 0.319 6 c C 1.572 175.696 174.090 0.056 0.000 1.164 6 c CA -0.104 56.292 56.329 0.111 0.000 1.497 6 c CB -0.671 41.966 42.510 0.211 0.000 2.061 6 c HN 1.283 nan 8.230 nan 0.000 0.438 7 G N 3.996 112.818 108.800 0.037 0.000 2.574 7 G HA2 -0.305 3.661 3.960 0.009 0.000 0.301 7 G HA3 -0.305 3.661 3.960 0.009 0.000 0.301 7 G C 0.925 175.824 174.900 -0.003 0.000 1.166 7 G CA 0.723 45.834 45.100 0.018 0.000 0.971 7 G HN 1.260 nan 8.290 nan 0.000 0.542 8 S N 0.813 116.502 115.700 -0.019 0.000 2.568 8 S HA 0.336 4.811 4.470 0.009 0.000 0.232 8 S C 0.305 174.850 174.600 -0.091 0.000 0.975 8 S CA 0.245 58.420 58.200 -0.042 0.000 0.949 8 S CB 0.261 63.440 63.200 -0.035 0.000 0.829 8 S HN 0.609 nan 8.310 nan 0.000 0.479 9 N N 2.001 120.627 118.700 -0.123 0.000 2.422 9 N HA 0.289 5.035 4.740 0.009 0.000 0.264 9 N C -1.045 174.209 175.510 -0.427 0.000 1.063 9 N CA -0.287 52.586 53.050 -0.296 0.000 0.959 9 N CB 1.319 39.618 38.487 -0.314 0.000 1.087 9 N HN 0.331 nan 8.380 nan 0.000 0.483 10 c N 4.506 122.815 118.600 -0.486 0.000 2.295 10 c HA 0.588 5.163 4.570 0.009 0.000 0.331 10 c C -1.115 172.664 174.090 -0.518 0.000 1.280 10 c CA -0.570 55.557 56.329 -0.338 0.000 1.746 10 c CB -1.433 40.964 42.510 -0.189 0.000 2.328 10 c HN 0.609 nan 8.230 nan 0.000 0.521 11 Y N 3.919 124.261 120.300 0.071 0.000 2.409 11 Y HA 0.536 5.089 4.550 0.005 0.000 0.343 11 Y C 0.636 176.613 175.900 0.128 0.000 0.973 11 Y CA -0.504 57.652 58.100 0.094 0.000 1.064 11 Y CB 1.644 40.166 38.460 0.104 0.000 1.207 11 Y HN 0.752 nan 8.280 nan 0.000 0.452 12 S N -0.123 115.743 115.700 0.277 0.000 2.687 12 S HA 0.324 4.800 4.470 0.009 0.000 0.283 12 S C 0.783 175.509 174.600 0.210 0.000 1.170 12 S CA -0.499 57.810 58.200 0.182 0.000 1.008 12 S CB 1.610 64.876 63.200 0.111 0.000 1.026 12 S HN 0.618 nan 8.310 nan 0.000 0.541 13 S N 1.420 117.219 115.700 0.165 0.000 2.400 13 S HA -0.140 4.336 4.470 0.009 0.000 0.232 13 S C 2.227 176.886 174.600 0.098 0.000 1.025 13 S CA 1.579 59.875 58.200 0.161 0.000 0.993 13 S CB -0.772 62.490 63.200 0.103 0.000 0.808 13 S HN 0.932 nan 8.310 nan 0.000 0.478 14 S N 2.066 117.814 115.700 0.080 0.000 2.383 14 S HA -0.146 4.330 4.470 0.009 0.000 0.227 14 S C 1.392 176.025 174.600 0.055 0.000 1.026 14 S CA 1.146 59.378 58.200 0.054 0.000 0.981 14 S CB -0.517 62.711 63.200 0.047 0.000 0.818 14 S HN 0.394 nan 8.310 nan 0.000 0.472 15 D N 1.597 122.049 120.400 0.087 0.000 2.097 15 D HA -0.041 4.604 4.640 0.009 0.000 0.195 15 D C 2.198 178.499 176.300 0.003 0.000 0.989 15 D CA 1.235 55.284 54.000 0.081 0.000 0.827 15 D CB -0.471 40.439 40.800 0.184 0.000 0.966 15 D HN 0.349 nan 8.370 nan 0.000 0.456 16 V N 1.056 120.960 119.914 -0.018 0.000 2.358 16 V HA -0.176 3.950 4.120 0.009 0.000 0.246 16 V C 2.519 178.580 176.094 -0.055 0.000 1.047 16 V CA 1.459 63.698 62.300 -0.103 0.000 1.035 16 V CB -0.412 31.304 31.823 -0.177 0.000 0.658 16 V HN 0.116 nan 8.190 nan 0.000 0.452 17 S N -0.341 115.347 115.700 -0.021 0.000 2.383 17 S HA -0.188 4.288 4.470 0.009 0.000 0.227 17 S C 2.082 176.659 174.600 -0.038 0.000 1.026 17 S CA 1.836 60.016 58.200 -0.034 0.000 0.981 17 S CB -0.366 62.823 63.200 -0.019 0.000 0.818 17 S HN 0.673 nan 8.310 nan 0.000 0.472 18 T N 2.527 117.075 114.554 -0.011 0.000 2.674 18 T HA -0.069 4.287 4.350 0.009 0.000 0.265 18 T C 2.188 176.900 174.700 0.019 0.000 1.039 18 T CA 1.306 63.410 62.100 0.006 0.000 1.150 18 T CB -0.606 68.281 68.868 0.030 0.000 0.864 18 T HN 0.464 nan 8.240 nan 0.000 0.427 19 A N 1.330 124.184 122.820 0.056 0.000 1.849 19 A HA -0.247 4.079 4.320 0.009 0.000 0.217 19 A C 2.287 179.912 177.584 0.068 0.000 1.202 19 A CA 2.231 54.381 52.037 0.188 0.000 0.629 19 A CB -1.065 18.035 19.000 0.168 0.000 0.834 19 A HN 0.576 nan 8.150 nan 0.000 0.447 20 Q N -0.734 119.043 119.800 -0.038 0.000 2.152 20 Q HA -0.181 4.165 4.340 0.009 0.000 0.206 20 Q C 2.168 177.945 176.000 -0.372 0.000 0.985 20 Q CA 1.777 57.453 55.803 -0.212 0.000 0.863 20 Q CB -0.365 28.278 28.738 -0.158 0.000 0.904 20 Q HN 0.636 nan 8.270 nan 0.000 0.422 21 A N 0.624 123.304 122.820 -0.233 0.000 1.902 21 A HA -0.146 4.179 4.320 0.009 0.000 0.217 21 A C 2.258 179.677 177.584 -0.274 0.000 1.181 21 A CA 1.730 53.641 52.037 -0.211 0.000 0.623 21 A CB -0.960 17.965 19.000 -0.125 0.000 0.818 21 A HN 0.570 nan 8.150 nan 0.000 0.443 22 A N -0.488 122.152 122.820 -0.301 0.000 1.858 22 A HA 0.129 4.455 4.320 0.009 0.000 0.216 22 A C 2.464 179.579 177.584 -0.780 0.000 1.190 22 A CA 1.982 53.794 52.037 -0.375 0.000 0.617 22 A CB -1.487 17.430 19.000 -0.139 0.000 0.827 22 A HN 0.753 nan 8.150 nan 0.000 0.443 23 G N -2.049 105.946 108.800 -1.343 0.000 2.418 23 G HA2 -0.272 3.693 3.960 0.009 0.000 0.217 23 G HA3 -0.272 3.693 3.960 0.009 0.000 0.217 23 G C 1.583 176.015 174.900 -0.781 0.000 1.158 23 G CA 1.278 45.530 45.100 -1.415 0.000 0.771 23 G HN 0.548 nan 8.290 nan 0.000 0.545 24 Y N 1.341 121.076 120.300 -0.942 0.000 2.200 24 Y HA -0.078 4.478 4.550 0.009 0.000 0.290 24 Y C 2.815 178.517 175.900 -0.329 0.000 1.137 24 Y CA 2.083 59.766 58.100 -0.695 0.000 1.163 24 Y CB -0.045 38.026 38.460 -0.649 0.000 0.988 24 Y HN 0.187 nan 8.280 nan 0.000 0.518 25 K N 0.551 120.772 120.400 -0.297 0.000 2.032 25 K HA -0.179 4.146 4.320 0.009 0.000 0.209 25 K C 1.935 178.377 176.600 -0.263 0.000 1.048 25 K CA 1.932 58.083 56.287 -0.226 0.000 0.927 25 K CB -0.753 31.646 32.500 -0.170 0.000 0.712 25 K HN 0.443 nan 8.250 nan 0.000 0.441 26 L N -0.257 120.794 121.223 -0.288 0.000 2.042 26 L HA -0.223 4.122 4.340 0.009 0.000 0.210 26 L C 2.563 179.319 176.870 -0.190 0.000 1.076 26 L CA 1.868 56.587 54.840 -0.202 0.000 0.749 26 L CB -0.612 41.323 42.059 -0.206 0.000 0.893 26 L HN 0.448 nan 8.230 nan 0.000 0.432 27 H N 0.171 119.021 119.070 -0.366 0.000 2.357 27 H HA -0.151 4.412 4.556 0.011 0.000 0.301 27 H C 2.111 177.194 175.328 -0.407 0.000 1.082 27 H CA 1.797 57.599 56.048 -0.409 0.000 1.342 27 H CB 0.126 29.534 29.762 -0.589 0.000 1.389 27 H HN 0.295 nan 8.280 nan 0.000 0.511 28 E N -0.278 119.560 120.200 -0.603 0.000 2.077 28 E HA -0.147 4.209 4.350 0.009 0.000 0.193 28 E C 1.258 177.680 176.600 -0.296 0.000 0.989 28 E CA 1.209 57.335 56.400 -0.456 0.000 0.800 28 E CB 0.059 29.598 29.700 -0.267 0.000 0.746 28 E HN 0.581 nan 8.360 nan 0.000 0.452 29 D N -0.586 119.678 120.400 -0.226 0.000 2.363 29 D HA 0.008 4.653 4.640 0.009 0.000 0.220 29 D C 0.869 177.096 176.300 -0.122 0.000 0.994 29 D CA 0.859 54.774 54.000 -0.142 0.000 0.890 29 D CB 0.116 40.850 40.800 -0.111 0.000 0.906 29 D HN 0.291 nan 8.370 nan 0.000 0.530 30 G N 1.204 109.906 108.800 -0.164 0.000 2.273 30 G HA2 -0.297 3.668 3.960 0.009 0.000 0.280 30 G HA3 -0.297 3.668 3.960 0.009 0.000 0.280 30 G C 0.127 175.004 174.900 -0.038 0.000 1.047 30 G CA 0.533 45.569 45.100 -0.105 0.000 0.869 30 G HN 0.323 nan 8.290 nan 0.000 0.502 31 E N -0.278 119.905 120.200 -0.029 0.000 2.299 31 E HA 0.848 5.204 4.350 0.009 0.000 0.265 31 E C 0.330 176.976 176.600 0.077 0.000 0.911 31 E CA 0.136 56.548 56.400 0.019 0.000 0.789 31 E CB 1.643 31.342 29.700 -0.001 0.000 1.246 31 E HN 0.658 nan 8.360 nan 0.000 0.427 32 T N -1.036 113.590 114.554 0.121 0.000 2.868 32 T HA 0.745 5.100 4.350 0.009 0.000 0.306 32 T C -0.714 174.124 174.700 0.229 0.000 1.224 32 T CA -0.445 61.783 62.100 0.212 0.000 1.012 32 T CB 0.781 69.774 68.868 0.208 0.000 1.221 32 T HN 0.662 nan 8.240 nan 0.000 0.499 33 V N -2.092 118.024 119.914 0.337 0.000 3.078 33 V HA 1.009 5.134 4.120 0.009 0.000 0.311 33 V C 0.420 176.726 176.094 0.354 0.000 1.138 33 V CA -0.049 62.420 62.300 0.281 0.000 1.007 33 V CB 0.735 32.698 31.823 0.234 0.000 1.045 33 V HN 2.361 nan 8.190 nan 0.000 0.432 34 G N 1.929 110.874 108.800 0.242 0.000 2.758 34 G HA2 -0.074 3.892 3.960 0.009 0.000 0.686 34 G HA3 -0.074 3.892 3.960 0.009 0.000 0.686 34 G C 0.384 175.420 174.900 0.227 0.000 1.389 34 G CA 0.015 45.293 45.100 0.297 0.000 0.845 34 G HN 1.543 nan 8.290 nan 0.000 0.572 35 S N 0.134 115.950 115.700 0.193 0.000 2.383 35 S HA -0.141 4.335 4.470 0.009 0.000 0.229 35 S C 1.833 176.493 174.600 0.100 0.000 1.030 35 S CA 2.075 60.350 58.200 0.126 0.000 1.002 35 S CB -0.203 63.066 63.200 0.115 0.000 0.829 35 S HN 0.656 nan 8.310 nan 0.000 0.467 36 N N 0.782 119.554 118.700 0.121 0.000 2.268 36 N HA 0.224 4.970 4.740 0.009 0.000 0.204 36 N C -0.646 174.771 175.510 -0.155 0.000 1.124 36 N CA -0.026 53.010 53.050 -0.024 0.000 0.838 36 N CB 0.322 38.809 38.487 0.000 0.000 0.994 36 N HN 0.002 nan 8.380 nan 0.000 0.489 37 S N 0.713 116.422 115.700 0.015 0.000 3.341 37 S HA -0.231 4.245 4.470 0.009 0.000 0.414 37 S C -0.899 173.752 174.600 0.085 0.000 0.869 37 S CA 0.464 58.715 58.200 0.085 0.000 1.349 37 S CB -1.443 61.797 63.200 0.067 0.000 0.938 37 S HN 0.354 nan 8.310 nan 0.000 0.615 38 Y N 1.725 122.233 120.300 0.346 0.000 2.387 38 Y HA 0.548 5.104 4.550 0.010 0.000 0.330 38 Y C -1.709 174.510 175.900 0.532 0.000 1.133 38 Y CA -2.335 55.962 58.100 0.328 0.000 1.152 38 Y CB 0.901 39.481 38.460 0.201 0.000 1.215 38 Y HN 0.177 nan 8.280 nan 0.000 0.466 39 P HA 0.149 nan 4.420 nan 0.000 0.276 39 P C -1.099 176.379 177.300 0.297 0.000 1.244 39 P CA 0.114 63.518 63.100 0.506 0.000 0.801 39 P CB 1.136 33.105 31.700 0.447 0.000 1.006 40 H N -1.561 117.708 119.070 0.332 0.000 3.008 40 H HA 0.445 5.006 4.556 0.009 0.000 0.354 40 H C -0.683 174.800 175.328 0.258 0.000 1.252 40 H CA -1.311 54.880 56.048 0.239 0.000 1.117 40 H CB 1.050 30.852 29.762 0.067 0.000 1.857 40 H HN 0.238 nan 8.280 nan 0.000 0.547 41 K N 1.071 121.695 120.400 0.374 0.000 2.527 41 K HA -0.038 4.287 4.320 0.009 0.000 0.278 41 K C -1.412 175.300 176.600 0.186 0.000 0.981 41 K CA 0.092 56.418 56.287 0.066 0.000 1.009 41 K CB 0.184 32.690 32.500 0.010 0.000 0.895 41 K HN 0.509 nan 8.250 nan 0.000 0.493 42 Y N 3.603 123.870 120.300 -0.055 0.000 2.335 42 Y HA 0.346 4.901 4.550 0.008 0.000 0.338 42 Y C -1.238 174.684 175.900 0.036 0.000 0.977 42 Y CA -0.782 57.312 58.100 -0.009 0.000 1.114 42 Y CB 1.053 39.455 38.460 -0.097 0.000 1.182 42 Y HN 0.723 nan 8.280 nan 0.000 0.463 43 N N 4.496 122.778 118.700 -0.697 0.000 2.400 43 N HA 0.214 4.960 4.740 0.009 0.000 0.288 43 N C -0.955 174.031 175.510 -0.873 0.000 1.024 43 N CA -0.732 52.057 53.050 -0.434 0.000 0.894 43 N CB 0.913 39.347 38.487 -0.088 0.000 1.173 43 N HN 0.678 nan 8.380 nan 0.000 0.487 44 N N 2.525 120.970 118.700 -0.424 0.000 3.298 44 N HA -0.003 4.742 4.740 0.009 0.000 0.292 44 N C 0.254 175.541 175.510 -0.371 0.000 1.271 44 N CA -0.268 52.508 53.050 -0.456 0.000 1.184 44 N CB 0.173 38.639 38.487 -0.034 0.000 1.452 44 N HN 0.658 nan 8.380 nan 0.000 0.534 45 Y N 0.112 120.242 120.300 -0.283 0.000 2.421 45 Y HA 0.096 4.652 4.550 0.010 0.000 0.292 45 Y C 1.474 177.230 175.900 -0.240 0.000 1.136 45 Y CA 0.516 58.497 58.100 -0.197 0.000 1.255 45 Y CB -0.106 38.275 38.460 -0.132 0.000 0.991 45 Y HN 0.193 nan 8.280 nan 0.000 0.552 46 E N 0.965 120.846 120.200 -0.532 0.000 2.482 46 E HA 0.073 4.428 4.350 0.009 0.000 0.196 46 E C 1.685 177.964 176.600 -0.534 0.000 1.047 46 E CA 0.742 56.817 56.400 -0.541 0.000 0.869 46 E CB -0.416 28.656 29.700 -1.047 0.000 0.836 46 E HN 0.697 nan 8.360 nan 0.000 0.520 47 G N 1.868 110.389 108.800 -0.465 0.000 2.221 47 G HA2 -0.279 3.687 3.960 0.009 0.000 0.265 47 G HA3 -0.279 3.687 3.960 0.009 0.000 0.265 47 G C -0.117 174.602 174.900 -0.303 0.000 1.041 47 G CA -0.047 44.876 45.100 -0.294 0.000 0.807 47 G HN 0.099 nan 8.290 nan 0.000 0.502 48 F N 0.422 120.142 119.950 -0.383 0.000 2.563 48 F HA 0.323 4.856 4.527 0.009 0.000 0.363 48 F C 1.022 176.466 175.800 -0.595 0.000 1.123 48 F CA -1.098 56.582 58.000 -0.533 0.000 1.307 48 F CB 0.541 39.043 39.000 -0.831 0.000 1.115 48 F HN 0.087 nan 8.300 nan 0.000 0.592 49 D N 3.254 123.579 120.400 -0.124 0.000 2.416 49 D HA 0.108 4.753 4.640 0.009 0.000 0.240 49 D C -0.998 175.325 176.300 0.039 0.000 1.250 49 D CA -0.020 53.949 54.000 -0.052 0.000 0.967 49 D CB -0.519 40.289 40.800 0.014 0.000 1.059 49 D HN 0.036 nan 8.370 nan 0.000 0.512 50 F N 1.032 121.018 119.950 0.060 0.000 2.404 50 F HA 0.191 4.723 4.527 0.008 0.000 0.339 50 F C 1.652 177.503 175.800 0.084 0.000 1.105 50 F CA -1.549 56.471 58.000 0.033 0.000 1.087 50 F CB 1.607 40.564 39.000 -0.071 0.000 1.143 50 F HN 0.233 nan 8.300 nan 0.000 0.491 51 S N 0.437 116.284 115.700 0.245 0.000 2.622 51 S HA 0.436 4.911 4.470 0.009 0.000 0.236 51 S C -0.145 174.551 174.600 0.160 0.000 0.956 51 S CA -0.308 57.991 58.200 0.165 0.000 0.971 51 S CB -0.386 62.882 63.200 0.113 0.000 0.782 51 S HN 0.283 nan 8.310 nan 0.000 0.468 52 V N 1.944 121.993 119.914 0.224 0.000 2.876 52 V HA 0.686 4.812 4.120 0.009 0.000 0.312 52 V C 0.019 176.284 176.094 0.285 0.000 1.085 52 V CA -0.588 61.830 62.300 0.196 0.000 0.945 52 V CB 2.370 34.283 31.823 0.150 0.000 1.017 52 V HN 0.594 nan 8.190 nan 0.000 0.428 53 S N 3.020 118.810 115.700 0.151 0.000 2.672 53 S HA 0.575 5.051 4.470 0.009 0.000 0.276 53 S C 0.268 174.694 174.600 -0.289 0.000 1.207 53 S CA 0.099 58.328 58.200 0.048 0.000 1.002 53 S CB 1.571 64.778 63.200 0.011 0.000 0.998 53 S HN 1.357 nan 8.310 nan 0.000 0.542 54 S N 1.363 116.662 115.700 -0.668 0.000 2.596 54 S HA 0.424 4.900 4.470 0.009 0.000 0.260 54 S C -2.602 171.722 174.600 -0.459 0.000 1.336 54 S CA -0.812 56.744 58.200 -1.074 0.000 0.993 54 S CB -0.882 61.807 63.200 -0.850 0.000 0.923 54 S HN 0.687 nan 8.310 nan 0.000 0.567 55 P HA 0.345 nan 4.420 nan 0.000 0.272 55 P C -1.299 175.647 177.300 -0.589 0.000 1.223 55 P CA -0.193 62.627 63.100 -0.468 0.000 0.784 55 P CB 0.067 31.599 31.700 -0.281 0.000 0.923 56 Y N 0.267 120.342 120.300 -0.376 0.000 2.485 56 Y HA 0.566 5.125 4.550 0.015 0.000 0.345 56 Y C -0.256 175.198 175.900 -0.744 0.000 0.998 56 Y CA -0.372 57.503 58.100 -0.375 0.000 1.059 56 Y CB 1.436 39.861 38.460 -0.059 0.000 1.234 56 Y HN 0.306 nan 8.280 nan 0.000 0.461 57 Y N 0.003 120.165 120.300 -0.229 0.000 2.512 57 Y HA 0.477 5.033 4.550 0.009 0.000 0.348 57 Y C -0.422 175.119 175.900 -0.597 0.000 0.990 57 Y CA -1.465 56.354 58.100 -0.467 0.000 1.033 57 Y CB 2.078 40.053 38.460 -0.808 0.000 1.259 57 Y HN 0.563 nan 8.280 nan 0.000 0.461 58 E N 2.337 122.452 120.200 -0.142 0.000 2.207 58 E HA 0.457 4.813 4.350 0.009 0.000 0.270 58 E C -1.587 175.102 176.600 0.148 0.000 0.927 58 E CA -0.926 55.408 56.400 -0.109 0.000 0.799 58 E CB 2.938 32.590 29.700 -0.081 0.000 1.172 58 E HN 0.699 nan 8.360 nan 0.000 0.404 59 W N 2.894 124.140 121.300 -0.091 0.000 3.274 59 W HA 0.339 5.004 4.660 0.009 0.000 0.327 59 W C -3.181 173.170 176.519 -0.280 0.000 1.172 59 W CA -2.256 55.040 57.345 -0.082 0.000 1.217 59 W CB 2.095 31.679 29.460 0.206 0.000 1.376 59 W HN 0.419 nan 8.180 nan 0.000 0.507 60 P HA 0.198 nan 4.420 nan 0.000 0.271 60 P C -0.591 176.214 177.300 -0.826 0.000 1.216 60 P CA 0.336 62.773 63.100 -1.104 0.000 0.771 60 P CB 1.176 31.929 31.700 -1.578 0.000 0.864 61 I N 3.628 123.895 120.570 -0.505 0.000 2.433 61 I HA 0.359 4.535 4.170 0.009 0.000 0.292 61 I C -1.211 174.757 176.117 -0.248 0.000 1.001 61 I CA -0.938 60.140 61.300 -0.371 0.000 1.119 61 I CB 0.792 38.482 38.000 -0.517 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.438 62 L N 6.437 127.614 121.223 -0.077 0.000 2.325 62 L HA 0.387 4.733 4.340 0.009 0.000 0.278 62 L C 1.430 178.449 176.870 0.248 0.000 1.023 62 L CA -0.506 54.376 54.840 0.070 0.000 0.811 62 L CB 1.952 44.039 42.059 0.048 0.000 1.249 62 L HN 0.777 nan 8.230 nan 0.000 0.431 63 S N -0.036 115.812 115.700 0.248 0.000 2.400 63 S HA -0.191 4.284 4.470 0.009 0.000 0.232 63 S C 1.772 176.433 174.600 0.103 0.000 1.025 63 S CA 1.304 59.607 58.200 0.171 0.000 0.993 63 S CB -0.384 62.833 63.200 0.028 0.000 0.808 63 S HN 0.814 nan 8.310 nan 0.000 0.478 64 S N 0.489 116.242 115.700 0.088 0.000 2.507 64 S HA 0.338 4.814 4.470 0.009 0.000 0.235 64 S C 1.791 176.439 174.600 0.080 0.000 0.988 64 S CA 0.855 59.093 58.200 0.063 0.000 0.944 64 S CB -0.861 62.370 63.200 0.051 0.000 0.762 64 S HN 1.559 nan 8.310 nan 0.000 0.526 65 G N 0.856 109.725 108.800 0.115 0.000 2.234 65 G HA2 -0.205 3.761 3.960 0.009 0.000 0.235 65 G HA3 -0.205 3.761 3.960 0.009 0.000 0.235 65 G C -0.317 174.634 174.900 0.085 0.000 0.997 65 G CA 0.059 45.222 45.100 0.104 0.000 0.623 65 G HN 0.562 nan 8.290 nan 0.000 0.514 66 D N 0.683 121.128 120.400 0.075 0.000 2.362 66 D HA 0.437 5.083 4.640 0.009 0.000 0.242 66 D C 0.810 177.164 176.300 0.091 0.000 1.132 66 D CA -0.083 53.959 54.000 0.070 0.000 0.907 66 D CB 1.831 42.663 40.800 0.053 0.000 1.195 66 D HN 0.154 nan 8.370 nan 0.000 0.429 67 V N 1.933 121.912 119.914 0.108 0.000 2.649 67 V HA -0.042 4.083 4.120 0.009 0.000 0.292 67 V C 0.008 176.204 176.094 0.170 0.000 1.055 67 V CA -0.522 61.885 62.300 0.178 0.000 1.023 67 V CB 0.690 32.637 31.823 0.207 0.000 0.992 67 V HN 0.388 nan 8.190 nan 0.000 0.480 68 Y N 3.738 124.068 120.300 0.049 0.000 2.526 68 Y HA 0.210 4.767 4.550 0.011 0.000 0.330 68 Y C 1.221 177.165 175.900 0.072 0.000 1.156 68 Y CA 0.512 58.539 58.100 -0.122 0.000 1.419 68 Y CB 1.106 39.172 38.460 -0.657 0.000 1.250 68 Y HN 0.693 nan 8.280 nan 0.000 0.540 69 S N 2.754 118.100 115.700 -0.588 0.000 2.847 69 S HA 0.637 5.113 4.470 0.009 0.000 0.254 69 S C 0.349 174.650 174.600 -0.498 0.000 1.039 69 S CA 0.011 58.000 58.200 -0.351 0.000 1.113 69 S CB -0.095 63.023 63.200 -0.136 0.000 1.092 69 S HN 1.446 nan 8.310 nan 0.000 0.620 70 G N -0.408 107.725 108.800 -1.112 0.000 2.354 70 G HA2 0.476 4.442 3.960 0.009 0.000 0.582 70 G HA3 0.476 4.442 3.960 0.009 0.000 0.582 70 G C 0.104 174.854 174.900 -0.251 0.000 1.316 70 G CA -0.159 44.651 45.100 -0.484 0.000 0.995 70 G HN 1.851 nan 8.290 nan 0.000 0.573 71 G N -1.241 107.571 108.800 0.020 0.000 2.681 71 G HA2 0.275 4.240 3.960 0.009 0.000 0.220 71 G HA3 0.275 4.240 3.960 0.009 0.000 0.220 71 G C 0.559 175.594 174.900 0.226 0.000 1.353 71 G CA 0.790 45.937 45.100 0.079 0.000 0.872 71 G HN 2.280 nan 8.290 nan 0.000 0.557 72 S N 1.490 117.291 115.700 0.168 0.000 2.498 72 S HA 0.453 4.929 4.470 0.009 0.000 0.281 72 S C 0.012 174.701 174.600 0.148 0.000 1.265 72 S CA -0.018 58.267 58.200 0.141 0.000 1.071 72 S CB 0.828 64.074 63.200 0.077 0.000 0.894 72 S HN 0.627 nan 8.310 nan 0.000 0.491 73 P HA 0.218 nan 4.420 nan 0.000 0.245 73 P C 0.909 178.039 177.300 -0.283 0.000 1.206 73 P CA 0.614 63.461 63.100 -0.422 0.000 0.781 73 P CB -0.507 30.806 31.700 -0.645 0.000 0.994 74 G N 0.608 109.341 108.800 -0.112 0.000 2.698 74 G HA2 -0.111 3.855 3.960 0.009 0.000 0.233 74 G HA3 -0.111 3.855 3.960 0.009 0.000 0.233 74 G C 0.676 175.529 174.900 -0.078 0.000 1.352 74 G CA -0.130 44.927 45.100 -0.071 0.000 0.879 74 G HN 0.363 nan 8.290 nan 0.000 0.567 75 A N -0.812 121.986 122.820 -0.036 0.000 2.343 75 A HA 0.494 4.820 4.320 0.009 0.000 0.223 75 A C 0.572 178.163 177.584 0.012 0.000 1.214 75 A CA 1.316 53.353 52.037 -0.000 0.000 0.900 75 A CB 0.183 19.197 19.000 0.024 0.000 0.942 75 A HN 0.616 nan 8.150 nan 0.000 0.507 76 D N 0.530 120.906 120.400 -0.040 0.000 2.217 76 D HA 0.610 5.256 4.640 0.009 0.000 0.248 76 D C -0.102 176.088 176.300 -0.184 0.000 1.008 76 D CA -0.091 53.875 54.000 -0.056 0.000 0.914 76 D CB 1.046 41.858 40.800 0.020 0.000 1.182 76 D HN 0.070 nan 8.370 nan 0.000 0.451 77 R N 0.109 120.491 120.500 -0.198 0.000 2.707 77 R HA 0.494 4.840 4.340 0.009 0.000 0.272 77 R C -1.119 175.012 176.300 -0.283 0.000 1.011 77 R CA -0.955 54.984 56.100 -0.268 0.000 0.893 77 R CB 1.613 31.772 30.300 -0.234 0.000 1.233 77 R HN 0.293 nan 8.270 nan 0.000 0.464 78 V N 1.582 121.370 119.914 -0.211 0.000 2.539 78 V HA 0.512 4.637 4.120 0.009 0.000 0.292 78 V C -0.655 175.342 176.094 -0.161 0.000 1.045 78 V CA -0.515 61.681 62.300 -0.172 0.000 0.945 78 V CB 1.781 33.580 31.823 -0.041 0.000 0.993 78 V HN 0.441 nan 8.190 nan 0.000 0.464 79 V N 7.793 127.525 119.914 -0.305 0.000 2.448 79 V HA 0.587 4.713 4.120 0.009 0.000 0.295 79 V C -0.319 175.637 176.094 -0.230 0.000 1.025 79 V CA -0.435 61.613 62.300 -0.420 0.000 0.859 79 V CB 1.090 32.425 31.823 -0.814 0.000 0.988 79 V HN 0.862 nan 8.190 nan 0.000 0.431 80 F N 2.950 122.856 119.950 -0.072 0.000 2.631 80 F HA 0.874 5.406 4.527 0.008 0.000 0.328 80 F C -0.238 175.672 175.800 0.184 0.000 1.067 80 F CA -1.078 56.938 58.000 0.026 0.000 0.969 80 F CB 1.379 40.407 39.000 0.046 0.000 1.332 80 F HN 0.490 nan 8.300 nan 0.000 0.490 81 N N -0.355 118.567 118.700 0.370 0.000 2.741 81 N HA 0.251 4.996 4.740 0.009 0.000 0.310 81 N C 0.381 176.144 175.510 0.422 0.000 1.295 81 N CA -0.557 52.679 53.050 0.309 0.000 0.893 81 N CB 0.575 39.161 38.487 0.166 0.000 1.247 81 N HN 0.745 nan 8.380 nan 0.000 0.596 82 E N -0.633 119.771 120.200 0.339 0.000 2.219 82 E HA -0.084 4.272 4.350 0.009 0.000 0.198 82 E C 0.229 177.032 176.600 0.337 0.000 0.998 82 E CA 1.314 57.946 56.400 0.388 0.000 0.818 82 E CB -0.226 29.637 29.700 0.271 0.000 0.741 82 E HN 0.519 nan 8.360 nan 0.000 0.477 83 N N 0.671 119.465 118.700 0.158 0.000 2.314 83 N HA -0.035 4.710 4.740 0.009 0.000 0.200 83 N C -0.145 175.264 175.510 -0.168 0.000 1.135 83 N CA 0.283 53.341 53.050 0.013 0.000 0.835 83 N CB 0.217 38.714 38.487 0.017 0.000 0.989 83 N HN 0.096 nan 8.380 nan 0.000 0.478 84 N N 1.379 119.917 118.700 -0.270 0.000 2.758 84 N HA -0.201 4.544 4.740 0.009 0.000 0.248 84 N C -1.083 174.293 175.510 -0.222 0.000 1.076 84 N CA 0.603 53.329 53.050 -0.540 0.000 0.696 84 N CB -1.322 36.453 38.487 -1.186 0.000 0.979 84 N HN 0.446 nan 8.380 nan 0.000 0.550 85 Q N 0.163 119.939 119.800 -0.041 0.000 2.271 85 Q HA 0.419 4.764 4.340 0.009 0.000 0.258 85 Q C -0.114 175.903 176.000 0.028 0.000 0.936 85 Q CA -1.027 54.770 55.803 -0.010 0.000 0.909 85 Q CB 1.653 30.403 28.738 0.020 0.000 1.253 85 Q HN 0.339 nan 8.270 nan 0.000 0.440 86 L N 1.891 123.110 121.223 -0.007 0.000 2.410 86 L HA 0.192 4.538 4.340 0.009 0.000 0.273 86 L C 0.234 177.049 176.870 -0.091 0.000 1.152 86 L CA 0.794 55.614 54.840 -0.033 0.000 0.855 86 L CB 0.746 42.775 42.059 -0.050 0.000 1.129 86 L HN 0.840 nan 8.230 nan 0.000 0.463 87 A N 3.524 126.194 122.820 -0.251 0.000 1.944 87 A HA 0.726 5.052 4.320 0.009 0.000 0.207 87 A C 0.853 178.063 177.584 -0.624 0.000 1.265 87 A CA 0.732 52.427 52.037 -0.570 0.000 0.712 87 A CB -0.350 18.052 19.000 -0.996 0.000 0.915 87 A HN 1.011 nan 8.150 nan 0.000 0.470 88 G N -2.231 106.229 108.800 -0.566 0.000 2.349 88 G HA2 0.467 4.433 3.960 0.009 0.000 0.294 88 G HA3 0.467 4.433 3.960 0.009 0.000 0.294 88 G C -1.908 172.768 174.900 -0.374 0.000 1.380 88 G CA 0.061 44.963 45.100 -0.331 0.000 0.811 88 G HN 0.611 nan 8.290 nan 0.000 0.519 89 V N 0.968 120.678 119.914 -0.340 0.000 2.444 89 V HA 0.674 4.799 4.120 0.009 0.000 0.294 89 V C 0.196 176.140 176.094 -0.250 0.000 1.022 89 V CA -0.592 61.475 62.300 -0.388 0.000 0.850 89 V CB 0.964 32.409 31.823 -0.630 0.000 0.992 89 V HN 0.922 nan 8.190 nan 0.000 0.426 90 I N 1.334 121.753 120.570 -0.251 0.000 2.846 90 I HA 0.958 5.134 4.170 0.009 0.000 0.307 90 I C -0.360 175.756 176.117 -0.002 0.000 1.053 90 I CA -0.408 60.792 61.300 -0.166 0.000 1.050 90 I CB 2.546 40.394 38.000 -0.252 0.000 1.239 90 I HN 0.555 nan 8.210 nan 0.000 0.439 91 T N 1.529 116.163 114.554 0.133 0.000 2.883 91 T HA 0.338 4.694 4.350 0.009 0.000 0.301 91 T C -0.044 174.807 174.700 0.253 0.000 1.158 91 T CA -0.411 61.799 62.100 0.182 0.000 1.007 91 T CB 2.169 71.101 68.868 0.105 0.000 1.186 91 T HN 0.828 nan 8.240 nan 0.000 0.499 92 Q N 0.669 120.558 119.800 0.147 0.000 2.392 92 Q HA 0.156 4.502 4.340 0.009 0.000 0.203 92 Q C 0.250 176.262 176.000 0.020 0.000 0.917 92 Q CA 0.210 56.015 55.803 0.003 0.000 0.939 92 Q CB 0.338 29.026 28.738 -0.083 0.000 1.063 92 Q HN 0.559 nan 8.270 nan 0.000 0.516 93 T N 0.664 115.246 114.554 0.047 0.000 2.829 93 T HA 0.220 4.576 4.350 0.009 0.000 0.293 93 T C 1.060 175.782 174.700 0.038 0.000 0.970 93 T CA 0.984 63.105 62.100 0.035 0.000 1.168 93 T CB 0.683 69.574 68.868 0.039 0.000 0.911 93 T HN 0.605 nan 8.240 nan 0.000 0.535 94 G N 2.130 110.946 108.800 0.026 0.000 2.179 94 G HA2 -0.034 3.932 3.960 0.009 0.000 0.260 94 G HA3 -0.034 3.932 3.960 0.009 0.000 0.260 94 G C 0.129 175.050 174.900 0.035 0.000 0.977 94 G CA -0.085 45.033 45.100 0.031 0.000 0.641 94 G HN 1.157 nan 8.290 nan 0.000 0.533 95 A N -0.114 122.722 122.820 0.027 0.000 2.355 95 A HA 0.911 5.237 4.320 0.009 0.000 0.324 95 A C 0.395 177.976 177.584 -0.004 0.000 1.117 95 A CA 0.656 52.708 52.037 0.025 0.000 0.785 95 A CB 1.358 20.372 19.000 0.024 0.000 1.254 95 A HN 1.828 nan 8.150 nan 0.000 0.453 96 S N 1.257 116.957 115.700 0.001 0.000 2.632 96 S HA 0.648 5.123 4.470 0.009 0.000 0.271 96 S C 1.131 175.713 174.600 -0.030 0.000 1.260 96 S CA 0.210 58.403 58.200 -0.013 0.000 1.010 96 S CB 0.887 64.086 63.200 -0.003 0.000 0.965 96 S HN 2.591 nan 8.310 nan 0.000 0.534 97 G N 2.096 110.875 108.800 -0.035 0.000 2.699 97 G HA2 -0.482 3.483 3.960 0.009 0.000 0.347 97 G HA3 -0.482 3.483 3.960 0.009 0.000 0.347 97 G C 0.852 175.708 174.900 -0.074 0.000 1.225 97 G CA 1.072 46.147 45.100 -0.042 0.000 0.973 97 G HN 1.883 nan 8.290 nan 0.000 0.551 98 N N 1.070 119.737 118.700 -0.056 0.000 2.276 98 N HA 0.413 5.159 4.740 0.009 0.000 0.212 98 N C 0.640 176.139 175.510 -0.019 0.000 1.127 98 N CA 1.087 54.106 53.050 -0.053 0.000 0.834 98 N CB -0.259 38.226 38.487 -0.005 0.000 1.014 98 N HN 0.776 nan 8.380 nan 0.000 0.491 99 N N -0.769 117.897 118.700 -0.057 0.000 2.458 99 N HA 0.765 5.511 4.740 0.009 0.000 0.271 99 N C -1.025 174.345 175.510 -0.233 0.000 1.210 99 N CA -0.063 53.014 53.050 0.045 0.000 0.978 99 N CB 0.732 39.273 38.487 0.090 0.000 1.206 99 N HN 0.313 nan 8.380 nan 0.000 0.536 100 F N -0.915 119.168 119.950 0.222 0.000 2.629 100 F HA 0.644 5.173 4.527 0.004 0.000 0.316 100 F C -0.347 175.665 175.800 0.354 0.000 1.081 100 F CA -0.983 57.181 58.000 0.274 0.000 0.954 100 F CB 1.281 40.496 39.000 0.359 0.000 1.337 100 F HN 0.145 nan 8.300 nan 0.000 0.474 101 V N -2.042 118.145 119.914 0.455 0.000 3.078 101 V HA 0.650 4.776 4.120 0.009 0.000 0.311 101 V C -0.857 175.210 176.094 -0.044 0.000 1.138 101 V CA -1.087 61.368 62.300 0.258 0.000 1.007 101 V CB 1.804 33.720 31.823 0.155 0.000 1.045 101 V HN 0.782 nan 8.190 nan 0.000 0.432 102 E N 0.645 120.685 120.200 -0.266 0.000 2.349 102 E HA 0.414 4.769 4.350 0.009 0.000 0.265 102 E C -0.741 175.796 176.600 -0.107 0.000 1.064 102 E CA -0.534 55.660 56.400 -0.344 0.000 0.886 102 E CB 1.518 30.964 29.700 -0.424 0.000 1.036 102 E HN 0.830 nan 8.360 nan 0.000 0.413 103 c N 2.160 120.727 118.600 -0.056 0.000 2.601 103 c HA 0.252 4.828 4.570 0.009 0.000 0.409 103 c C 1.101 175.238 174.090 0.079 0.000 1.293 103 c CA -0.444 55.917 56.329 0.055 0.000 2.101 103 c CB -0.380 42.210 42.510 0.133 0.000 2.639 103 c HN 0.737 nan 8.230 nan 0.000 0.592 104 T N 0.000 114.600 114.554 0.076 0.000 3.816 104 T HA 0.000 4.356 4.350 0.009 0.000 0.228 104 T CA 0.000 62.123 62.100 0.038 0.000 1.349 104 T CB 0.000 68.877 68.868 0.015 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658