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 1bne_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL cDVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTcGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.040 176.094 -0.091 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.712 124.216 120.570 -0.109 0.000 2.453 4 I HA 0.250 4.420 4.170 0.000 0.000 0.300 4 I C 0.351 176.426 176.117 -0.070 0.000 1.159 4 I CA 0.687 61.938 61.300 -0.082 0.000 1.379 4 I CB -0.497 37.424 38.000 -0.131 0.000 1.460 4 I HN 0.886 nan 8.210 nan 0.000 0.601 5 N N 3.272 121.941 118.700 -0.053 0.000 2.217 5 N HA -0.019 4.721 4.740 0.000 0.000 0.239 5 N C 0.038 175.505 175.510 -0.072 0.000 1.330 5 N CA -0.380 52.645 53.050 -0.042 0.000 0.838 5 N CB 0.336 38.760 38.487 -0.104 0.000 1.287 5 N HN 0.467 nan 8.380 nan 0.000 0.498 6 T N -3.158 111.364 114.554 -0.053 0.000 2.944 6 T HA 0.457 4.807 4.350 0.000 0.000 0.284 6 T C 0.924 175.589 174.700 -0.059 0.000 1.010 6 T CA -0.570 61.489 62.100 -0.068 0.000 1.025 6 T CB 0.628 69.504 68.868 0.013 0.000 1.079 6 T HN -0.134 nan 8.240 nan 0.000 0.516 7 F N 0.643 120.624 119.950 0.052 0.000 2.126 7 F HA -0.064 4.463 4.527 0.001 0.000 0.299 7 F C 2.406 178.237 175.800 0.051 0.000 1.096 7 F CA 1.632 59.663 58.000 0.052 0.000 1.255 7 F CB -0.394 38.631 39.000 0.041 0.000 0.997 7 F HN 0.636 nan 8.300 nan 0.000 0.479 8 D N -0.592 119.947 120.400 0.232 0.000 2.137 8 D HA -0.061 4.580 4.640 0.000 0.000 0.202 8 D C 2.486 178.858 176.300 0.120 0.000 0.970 8 D CA 1.287 55.377 54.000 0.150 0.000 0.837 8 D CB -0.716 40.152 40.800 0.113 0.000 0.981 8 D HN 0.331 nan 8.370 nan 0.000 0.475 9 G N 1.255 110.117 108.800 0.103 0.000 2.511 9 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 9 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 9 G C 1.866 176.844 174.900 0.130 0.000 1.218 9 G CA 1.055 46.215 45.100 0.101 0.000 0.788 9 G HN 0.208 nan 8.290 nan 0.000 0.560 10 V N 1.684 121.653 119.914 0.093 0.000 2.407 10 V HA -0.123 3.997 4.120 0.000 0.000 0.248 10 V C 3.321 179.478 176.094 0.105 0.000 1.055 10 V CA 2.026 64.369 62.300 0.071 0.000 1.049 10 V CB -0.985 30.840 31.823 0.004 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 A N 0.082 122.975 122.820 0.123 0.000 1.858 11 A HA -0.259 4.061 4.320 0.000 0.000 0.216 11 A C 2.054 179.695 177.584 0.096 0.000 1.190 11 A CA 2.070 54.181 52.037 0.124 0.000 0.617 11 A CB -0.718 18.365 19.000 0.139 0.000 0.827 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 D N -1.471 118.984 120.400 0.092 0.000 2.103 12 D HA -0.202 4.438 4.640 0.000 0.000 0.190 12 D C 1.752 178.082 176.300 0.050 0.000 0.997 12 D CA 1.823 55.852 54.000 0.047 0.000 0.833 12 D CB -0.676 40.156 40.800 0.053 0.000 0.961 12 D HN 0.523 nan 8.370 nan 0.000 0.447 13 Y N 1.314 121.635 120.300 0.036 0.000 2.069 13 Y HA -0.247 4.303 4.550 0.000 0.000 0.278 13 Y C 2.478 178.382 175.900 0.006 0.000 1.175 13 Y CA 1.457 59.618 58.100 0.101 0.000 1.134 13 Y CB -0.554 37.938 38.460 0.053 0.000 0.965 13 Y HN -0.051 nan 8.280 nan 0.000 0.498 14 L N -0.415 120.898 121.223 0.150 0.000 2.079 14 L HA -0.288 4.052 4.340 0.000 0.000 0.210 14 L C 2.427 179.132 176.870 -0.275 0.000 1.081 14 L CA 1.668 56.502 54.840 -0.009 0.000 0.752 14 L CB -0.464 41.599 42.059 0.005 0.000 0.896 14 L HN 0.360 nan 8.230 nan 0.000 0.433 15 Q N -1.318 118.347 119.800 -0.225 0.000 2.250 15 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 15 Q C 2.268 177.920 176.000 -0.580 0.000 0.941 15 Q CA 1.554 57.142 55.803 -0.358 0.000 0.872 15 Q CB -0.080 28.584 28.738 -0.123 0.000 0.965 15 Q HN 0.647 nan 8.270 nan 0.000 0.480 16 T N -0.981 113.282 114.554 -0.484 0.000 2.896 16 T HA -0.080 4.270 4.350 0.000 0.000 0.263 16 T C 1.266 175.443 174.700 -0.871 0.000 1.050 16 T CA 0.903 62.631 62.100 -0.619 0.000 1.140 16 T CB -0.085 nan 68.868 nan 0.000 0.877 16 T HN 0.118 nan 8.240 nan 0.000 0.457 17 Y N -1.229 118.645 120.300 -0.710 0.000 2.430 17 Y HA 0.250 4.800 4.550 0.001 0.000 0.254 17 Y C 0.605 176.246 175.900 -0.432 0.000 1.088 17 Y CA -0.491 57.252 58.100 -0.595 0.000 1.267 17 Y CB 0.843 38.871 38.460 -0.719 0.000 1.204 17 Y HN 0.365 nan 8.280 nan 0.000 0.515 18 H N 0.683 119.547 119.070 -0.343 0.000 2.941 18 H HA -0.146 4.411 4.556 0.000 0.000 0.279 18 H C -0.205 175.100 175.328 -0.038 0.000 1.247 18 H CA 0.992 56.697 56.048 -0.571 0.000 1.129 18 H CB -1.493 28.020 29.762 -0.414 0.000 1.313 18 H HN 0.523 nan 8.280 nan 0.000 0.384 19 K N -1.298 119.207 120.400 0.175 0.000 2.672 19 K HA 0.534 4.854 4.320 0.000 0.000 0.295 19 K C -0.941 175.786 176.600 0.212 0.000 1.042 19 K CA -1.010 55.424 56.287 0.245 0.000 0.869 19 K CB 1.627 34.263 32.500 0.226 0.000 1.541 19 K HN -0.009 nan 8.250 nan 0.000 0.396 20 L N 1.353 122.626 121.223 0.083 0.000 2.421 20 L HA 0.440 4.780 4.340 0.000 0.000 0.263 20 L C -2.041 174.739 176.870 -0.150 0.000 1.122 20 L CA -2.126 52.656 54.840 -0.098 0.000 0.804 20 L CB 1.000 42.946 42.059 -0.189 0.000 1.150 20 L HN 0.560 nan 8.230 nan 0.000 0.457 21 P HA 0.094 nan 4.420 nan 0.000 0.272 21 P C 0.224 177.423 177.300 -0.168 0.000 1.230 21 P CA 0.018 62.711 63.100 -0.679 0.000 0.788 21 P CB 0.288 31.468 31.700 -0.868 0.000 0.949 22 D N 1.432 121.733 120.400 -0.164 0.000 2.322 22 D HA -0.208 4.432 4.640 0.000 0.000 0.210 22 D C 1.081 177.321 176.300 -0.100 0.000 0.983 22 D CA 1.428 55.377 54.000 -0.086 0.000 0.902 22 D CB -0.899 nan 40.800 nan 0.000 0.905 22 D HN 0.586 nan 8.370 nan 0.000 0.483 23 N N -1.133 117.459 118.700 -0.179 0.000 2.461 23 N HA 0.025 4.765 4.740 0.000 0.000 0.188 23 N C -0.676 174.601 175.510 -0.388 0.000 1.134 23 N CA 0.012 52.886 53.050 -0.293 0.000 0.878 23 N CB -0.142 38.127 38.487 -0.364 0.000 0.972 23 N HN 0.498 nan 8.380 nan 0.000 0.456 24 Y N 1.178 121.408 120.300 -0.117 0.000 2.420 24 Y HA 0.566 5.116 4.550 0.001 0.000 0.334 24 Y C 0.546 176.398 175.900 -0.080 0.000 1.094 24 Y CA -1.152 56.888 58.100 -0.101 0.000 1.126 24 Y CB 1.545 39.955 38.460 -0.085 0.000 1.217 24 Y HN -0.038 nan 8.280 nan 0.000 0.462 25 I N -1.178 119.439 120.570 0.078 0.000 2.802 25 I HA 0.670 4.840 4.170 0.000 0.000 0.298 25 I C -0.268 175.850 176.117 0.001 0.000 1.176 25 I CA -1.077 60.231 61.300 0.014 0.000 1.025 25 I CB 2.295 40.266 38.000 -0.048 0.000 1.243 25 I HN 0.568 nan 8.210 nan 0.000 0.424 26 T N 0.572 115.135 114.554 0.015 0.000 2.868 26 T HA 0.345 4.695 4.350 0.000 0.000 0.292 26 T C 0.781 175.475 174.700 -0.011 0.000 1.028 26 T CA -0.353 61.759 62.100 0.019 0.000 1.059 26 T CB 1.461 70.358 68.868 0.049 0.000 0.991 26 T HN 0.840 nan 8.240 nan 0.000 0.531 27 K N 0.658 121.071 120.400 0.023 0.000 2.020 27 K HA -0.164 4.157 4.320 0.000 0.000 0.212 27 K C 2.807 179.515 176.600 0.179 0.000 1.050 27 K CA 1.960 58.307 56.287 0.102 0.000 0.929 27 K CB -0.502 32.121 32.500 0.205 0.000 0.714 27 K HN 0.824 nan 8.250 nan 0.000 0.443 28 S N 0.953 116.731 115.700 0.129 0.000 2.359 28 S HA -0.221 4.249 4.470 0.000 0.000 0.224 28 S C 1.888 176.546 174.600 0.098 0.000 1.035 28 S CA 1.438 59.706 58.200 0.113 0.000 1.018 28 S CB -0.392 62.855 63.200 0.078 0.000 0.876 28 S HN 0.300 nan 8.310 nan 0.000 0.448 29 E N 1.632 121.873 120.200 0.068 0.000 2.085 29 E HA -0.113 4.238 4.350 0.000 0.000 0.194 29 E C 2.463 179.096 176.600 0.056 0.000 0.994 29 E CA 1.178 57.607 56.400 0.048 0.000 0.801 29 E CB -0.478 29.238 29.700 0.026 0.000 0.743 29 E HN 0.735 nan 8.360 nan 0.000 0.453 30 A N 0.965 123.817 122.820 0.054 0.000 1.877 30 A HA -0.257 4.063 4.320 0.000 0.000 0.216 30 A C 2.035 179.779 177.584 0.266 0.000 1.186 30 A CA 1.457 53.538 52.037 0.072 0.000 0.620 30 A CB -0.467 18.433 19.000 -0.167 0.000 0.822 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 Q N -0.726 119.265 119.800 0.318 0.000 2.124 31 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 31 Q C 2.343 178.428 176.000 0.142 0.000 0.977 31 Q CA 1.320 57.273 55.803 0.250 0.000 0.850 31 Q CB -0.383 28.466 28.738 0.185 0.000 0.901 31 Q HN 0.694 nan 8.270 nan 0.000 0.429 32 A N 0.489 123.376 122.820 0.113 0.000 2.019 32 A HA -0.113 4.207 4.320 0.000 0.000 0.219 32 A C 1.824 179.449 177.584 0.068 0.000 1.164 32 A CA 0.993 53.075 52.037 0.074 0.000 0.644 32 A CB -0.320 18.715 19.000 0.058 0.000 0.805 32 A HN 0.300 nan 8.150 nan 0.000 0.449 33 L N -1.800 119.472 121.223 0.082 0.000 2.592 33 L HA 0.254 4.594 4.340 0.000 0.000 0.227 33 L C 1.549 178.468 176.870 0.082 0.000 1.127 33 L CA 0.593 55.474 54.840 0.068 0.000 0.884 33 L CB 0.171 42.263 42.059 0.057 0.000 1.065 33 L HN 0.558 nan 8.230 nan 0.000 0.457 34 G N -1.425 107.439 108.800 0.105 0.000 2.175 34 G HA2 -0.274 3.686 3.960 0.000 0.000 0.182 34 G HA3 -0.274 3.686 3.960 0.000 0.000 0.182 34 G C -0.204 174.779 174.900 0.139 0.000 1.003 34 G CA -0.497 44.660 45.100 0.095 0.000 0.666 34 G HN 0.234 nan 8.290 nan 0.000 0.506 35 W N 1.779 123.074 121.300 -0.008 0.000 2.322 35 W HA 0.492 5.152 4.660 0.000 0.000 0.328 35 W C -0.123 176.391 176.519 -0.009 0.000 1.395 35 W CA -0.184 57.152 57.345 -0.015 0.000 1.267 35 W CB 0.802 30.251 29.460 -0.019 0.000 1.259 35 W HN 0.295 nan 8.180 nan 0.000 0.560 36 V N 9.376 129.013 119.914 -0.462 0.000 2.349 36 V HA 0.308 4.428 4.120 0.000 0.000 0.284 36 V C 1.100 176.694 176.094 -0.834 0.000 1.014 36 V CA -0.171 61.808 62.300 -0.535 0.000 0.826 36 V CB 0.282 31.965 31.823 -0.233 0.000 1.009 36 V HN 0.880 nan 8.190 nan 0.000 0.431 37 A N 3.612 125.740 122.820 -1.155 0.000 1.927 37 A HA -0.168 4.152 4.320 0.000 0.000 0.220 37 A C 2.272 179.730 177.584 -0.209 0.000 1.185 37 A CA 2.627 54.175 52.037 -0.815 0.000 0.639 37 A CB -0.404 18.206 19.000 -0.650 0.000 0.820 37 A HN 0.696 nan 8.150 nan 0.000 0.451 38 S N -0.904 114.723 115.700 -0.122 0.000 2.469 38 S HA -0.073 4.397 4.470 0.000 0.000 0.238 38 S C 1.680 176.367 174.600 0.145 0.000 0.998 38 S CA 1.419 59.672 58.200 0.089 0.000 0.957 38 S CB -0.115 63.093 63.200 0.013 0.000 0.764 38 S HN 0.649 nan 8.310 nan 0.000 0.514 39 K N -0.310 120.036 120.400 -0.090 0.000 2.367 39 K HA 0.210 4.531 4.320 0.000 0.000 0.195 39 K C 1.064 177.391 176.600 -0.455 0.000 1.060 39 K CA 0.463 56.662 56.287 -0.146 0.000 1.022 39 K CB 0.478 32.916 32.500 -0.103 0.000 0.894 39 K HN 0.302 nan 8.250 nan 0.000 0.540 40 G N 3.746 112.161 108.800 -0.642 0.000 2.273 40 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 40 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 40 G C 0.182 174.971 174.900 -0.186 0.000 1.047 40 G CA 0.668 45.340 45.100 -0.714 0.000 0.869 40 G HN 0.489 nan 8.290 nan 0.000 0.502 41 N N -0.279 118.426 118.700 0.008 0.000 2.268 41 N HA 0.177 4.917 4.740 0.000 0.000 0.204 41 N C 1.777 177.411 175.510 0.207 0.000 1.124 41 N CA 0.295 53.400 53.050 0.093 0.000 0.838 41 N CB 0.077 38.590 38.487 0.043 0.000 0.994 41 N HN 0.424 nan 8.380 nan 0.000 0.489 42 L N 0.887 122.300 121.223 0.318 0.000 2.051 42 L HA -0.201 4.140 4.340 0.000 0.000 0.214 42 L C 1.809 178.729 176.870 0.084 0.000 1.076 42 L CA 1.679 56.590 54.840 0.118 0.000 0.758 42 L CB -0.711 41.216 42.059 -0.221 0.000 0.890 42 L HN 0.284 nan 8.230 nan 0.000 0.433 43 c N -0.607 118.061 118.600 0.114 0.000 2.446 43 c HA -0.073 4.497 4.570 0.000 0.000 0.279 43 c C 2.241 176.349 174.090 0.029 0.000 1.366 43 c CA 0.402 56.763 56.329 0.053 0.000 1.763 43 c CB -1.155 41.364 42.510 0.015 0.000 1.929 43 c HN 0.574 nan 8.230 nan 0.000 0.509 44 D N 1.151 121.574 120.400 0.039 0.000 2.144 44 D HA -0.095 4.545 4.640 0.000 0.000 0.200 44 D C 2.192 178.511 176.300 0.031 0.000 0.978 44 D CA 1.627 55.643 54.000 0.027 0.000 0.833 44 D CB -0.351 40.466 40.800 0.028 0.000 0.961 44 D HN 0.528 nan 8.370 nan 0.000 0.470 45 V N -2.536 117.408 119.914 0.049 0.000 3.590 45 V HA 0.558 4.678 4.120 0.000 0.000 0.265 45 V C 0.730 176.838 176.094 0.024 0.000 1.239 45 V CA 0.518 62.846 62.300 0.046 0.000 1.117 45 V CB -0.028 31.844 31.823 0.082 0.000 0.818 45 V HN 0.081 nan 8.190 nan 0.000 0.451 46 A N 0.606 123.432 122.820 0.009 0.000 3.124 46 A HA 0.695 5.015 4.320 0.000 0.000 0.295 46 A C -3.033 174.536 177.584 -0.025 0.000 1.199 46 A CA -0.961 51.065 52.037 -0.018 0.000 0.845 46 A CB 0.197 19.171 19.000 -0.044 0.000 1.381 46 A HN 0.317 nan 8.150 nan 0.000 0.537 47 P HA 0.279 nan 4.420 nan 0.000 0.264 47 P C 1.272 178.545 177.300 -0.044 0.000 1.183 47 P CA 2.186 65.271 63.100 -0.026 0.000 0.763 47 P CB 0.733 32.418 31.700 -0.024 0.000 0.807 48 G N 1.100 109.871 108.800 -0.049 0.000 2.166 48 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 48 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 48 G C 0.169 175.003 174.900 -0.110 0.000 0.986 48 G CA 0.123 45.178 45.100 -0.075 0.000 0.683 48 G HN 0.502 nan 8.290 nan 0.000 0.527 49 K N 0.070 120.412 120.400 -0.097 0.000 2.123 49 K HA 0.759 5.079 4.320 0.000 0.000 0.248 49 K C -0.163 176.326 176.600 -0.186 0.000 0.969 49 K CA -0.428 55.753 56.287 -0.177 0.000 0.882 49 K CB 1.866 34.272 32.500 -0.156 0.000 1.080 49 K HN 0.125 nan 8.250 nan 0.000 0.441 50 S N 0.727 116.220 115.700 -0.346 0.000 2.599 50 S HA 0.488 4.958 4.470 0.000 0.000 0.287 50 S C -0.286 174.162 174.600 -0.254 0.000 1.105 50 S CA -0.829 57.143 58.200 -0.380 0.000 0.899 50 S CB 1.180 64.128 63.200 -0.421 0.000 1.100 50 S HN 0.320 nan 8.310 nan 0.000 0.482 51 I N 2.397 122.796 120.570 -0.285 0.000 2.496 51 I HA 0.545 4.715 4.170 0.000 0.000 0.285 51 I C 0.847 177.038 176.117 0.123 0.000 1.080 51 I CA 0.496 61.693 61.300 -0.171 0.000 1.404 51 I CB -0.022 37.786 38.000 -0.321 0.000 1.403 51 I HN 0.814 nan 8.210 nan 0.000 0.539 52 G N 2.694 111.588 108.800 0.155 0.000 2.655 52 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 52 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 52 G C -0.022 174.919 174.900 0.068 0.000 1.485 52 G CA 0.119 45.268 45.100 0.082 0.000 0.869 52 G HN 0.930 nan 8.290 nan 0.000 0.540 53 G N 0.320 109.181 108.800 0.103 0.000 2.231 53 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 53 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 53 G C -0.005 174.961 174.900 0.109 0.000 0.996 53 G CA 0.298 45.489 45.100 0.152 0.000 0.645 53 G HN 0.797 nan 8.290 nan 0.000 0.498 54 D N 0.663 121.121 120.400 0.097 0.000 2.357 54 D HA 0.333 4.973 4.640 0.000 0.000 0.242 54 D C 1.061 177.406 176.300 0.074 0.000 1.153 54 D CA 0.056 54.106 54.000 0.083 0.000 0.918 54 D CB 0.931 41.789 40.800 0.097 0.000 1.181 54 D HN 0.225 nan 8.370 nan 0.000 0.435 55 I N 1.440 122.043 120.570 0.055 0.000 2.496 55 I HA 0.038 4.208 4.170 0.000 0.000 0.285 55 I C -0.009 176.168 176.117 0.099 0.000 1.080 55 I CA -0.217 61.109 61.300 0.043 0.000 1.404 55 I CB 0.302 38.305 38.000 0.004 0.000 1.403 55 I HN 0.172 nan 8.210 nan 0.000 0.539 56 F N 6.059 125.989 119.950 -0.034 0.000 2.375 56 F HA 0.412 4.939 4.527 0.000 0.000 0.361 56 F C 1.216 176.977 175.800 -0.065 0.000 1.117 56 F CA -0.486 57.479 58.000 -0.059 0.000 1.037 56 F CB 1.352 40.328 39.000 -0.040 0.000 1.192 56 F HN 0.659 nan 8.300 nan 0.000 0.452 57 S N 4.141 119.422 115.700 -0.698 0.000 2.392 57 S HA -0.303 4.167 4.470 0.000 0.000 0.232 57 S C 1.332 175.598 174.600 -0.557 0.000 1.041 57 S CA 1.781 59.671 58.200 -0.517 0.000 1.026 57 S CB -0.633 62.304 63.200 -0.440 0.000 0.845 57 S HN 0.903 nan 8.310 nan 0.000 0.465 58 N N -1.346 116.738 118.700 -1.027 0.000 2.735 58 N HA -0.202 4.538 4.740 0.000 0.000 0.248 58 N C 0.815 176.136 175.510 -0.315 0.000 1.083 58 N CA 1.731 54.459 53.050 -0.537 0.000 0.703 58 N CB -2.007 36.308 38.487 -0.288 0.000 1.005 58 N HN 0.765 nan 8.380 nan 0.000 0.550 59 R N 0.494 120.797 120.500 -0.328 0.000 2.096 59 R HA -0.099 4.241 4.340 0.000 0.000 0.240 59 R C 1.881 178.107 176.300 -0.124 0.000 1.139 59 R CA 2.035 58.020 56.100 -0.193 0.000 0.952 59 R CB -1.160 29.031 30.300 -0.181 0.000 0.854 59 R HN 0.766 nan 8.270 nan 0.000 0.436 60 E N -0.866 119.271 120.200 -0.105 0.000 2.409 60 E HA 0.039 4.389 4.350 0.000 0.000 0.198 60 E C 1.068 177.637 176.600 -0.052 0.000 1.024 60 E CA 0.377 56.749 56.400 -0.045 0.000 0.861 60 E CB -0.050 29.660 29.700 0.017 0.000 0.788 60 E HN 0.772 nan 8.360 nan 0.000 0.521 61 G N 1.586 110.330 108.800 -0.093 0.000 2.198 61 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 61 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 61 G C 0.988 175.815 174.900 -0.121 0.000 1.025 61 G CA 0.799 45.838 45.100 -0.102 0.000 0.769 61 G HN 0.178 nan 8.290 nan 0.000 0.507 62 K N -1.166 119.147 120.400 -0.146 0.000 2.057 62 K HA 0.214 4.534 4.320 0.000 0.000 0.206 62 K C 1.590 177.963 176.600 -0.378 0.000 1.050 62 K CA 1.298 57.492 56.287 -0.155 0.000 0.935 62 K CB -0.122 32.379 32.500 0.002 0.000 0.715 62 K HN 0.616 nan 8.250 nan 0.000 0.439 63 L N 2.076 122.908 121.223 -0.651 0.000 2.375 63 L HA 0.316 4.656 4.340 0.000 0.000 0.271 63 L C -2.332 174.296 176.870 -0.403 0.000 1.107 63 L CA -2.623 51.672 54.840 -0.908 0.000 0.806 63 L CB 0.443 41.418 42.059 -1.807 0.000 1.146 63 L HN 0.043 nan 8.230 nan 0.000 0.447 64 P HA -0.005 nan 4.420 nan 0.000 0.261 64 P C -0.105 177.321 177.300 0.211 0.000 1.183 64 P CA 0.084 63.216 63.100 0.055 0.000 0.761 64 P CB 0.367 32.152 31.700 0.142 0.000 0.785 65 G N 2.393 111.262 108.800 0.116 0.000 2.477 65 G HA2 0.613 4.573 3.960 0.000 0.000 0.304 65 G HA3 0.613 4.573 3.960 0.000 0.000 0.304 65 G C -0.900 174.040 174.900 0.068 0.000 1.175 65 G CA -0.506 44.666 45.100 0.119 0.000 0.907 65 G HN 0.583 nan 8.290 nan 0.000 0.509 66 K N 0.059 120.478 120.400 0.032 0.000 2.577 66 K HA 0.194 4.514 4.320 0.000 0.000 0.267 66 K C -0.668 175.913 176.600 -0.033 0.000 0.979 66 K CA -0.507 55.775 56.287 -0.008 0.000 0.942 66 K CB 0.939 33.425 32.500 -0.024 0.000 1.343 66 K HN 0.484 nan 8.250 nan 0.000 0.436 67 S N 2.007 117.690 115.700 -0.028 0.000 2.737 67 S HA 0.242 4.713 4.470 0.000 0.000 0.315 67 S C 1.238 175.805 174.600 -0.054 0.000 1.236 67 S CA 1.950 60.129 58.200 -0.035 0.000 1.093 67 S CB 0.157 63.341 63.200 -0.027 0.000 0.832 67 S HN 1.000 nan 8.310 nan 0.000 0.507 68 G N 3.497 112.258 108.800 -0.065 0.000 2.194 68 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 68 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 68 G C 0.100 174.919 174.900 -0.136 0.000 0.987 68 G CA 0.103 45.150 45.100 -0.087 0.000 0.635 68 G HN 0.733 nan 8.290 nan 0.000 0.520 69 R N 1.004 121.411 120.500 -0.154 0.000 2.254 69 R HA 0.582 4.922 4.340 0.000 0.000 0.318 69 R C -0.920 175.220 176.300 -0.267 0.000 1.031 69 R CA 0.085 56.026 56.100 -0.265 0.000 0.905 69 R CB 0.690 30.821 30.300 -0.283 0.000 1.050 69 R HN 0.072 nan 8.270 nan 0.000 0.456 70 T N 4.357 118.694 114.554 -0.362 0.000 2.829 70 T HA 0.351 4.701 4.350 0.000 0.000 0.280 70 T C -1.304 173.145 174.700 -0.417 0.000 0.999 70 T CA -0.300 61.638 62.100 -0.271 0.000 0.983 70 T CB 0.604 69.347 68.868 -0.210 0.000 0.968 70 T HN 0.496 nan 8.240 nan 0.000 0.446 71 W N 2.208 123.414 121.300 -0.158 0.000 2.551 71 W HA 0.701 5.361 4.660 0.000 0.000 0.330 71 W C 0.579 176.975 176.519 -0.204 0.000 1.063 71 W CA -0.839 56.406 57.345 -0.167 0.000 1.222 71 W CB 1.225 30.677 29.460 -0.014 0.000 1.349 71 W HN 0.298 nan 8.180 nan 0.000 0.536 72 R N 1.256 121.655 120.500 -0.168 0.000 2.808 72 R HA 0.420 4.760 4.340 0.000 0.000 0.272 72 R C -0.860 175.307 176.300 -0.222 0.000 0.995 72 R CA -1.026 54.872 56.100 -0.336 0.000 0.917 72 R CB 2.659 32.474 30.300 -0.808 0.000 1.217 72 R HN 0.634 nan 8.270 nan 0.000 0.471 73 E N 0.614 120.833 120.200 0.033 0.000 2.359 73 E HA 0.823 5.173 4.350 0.000 0.000 0.266 73 E C -1.601 175.129 176.600 0.216 0.000 0.920 73 E CA -1.245 55.258 56.400 0.172 0.000 0.788 73 E CB 2.255 32.072 29.700 0.197 0.000 1.279 73 E HN 0.537 nan 8.360 nan 0.000 0.438 74 A N 1.638 124.558 122.820 0.166 0.000 2.547 74 A HA 0.468 4.789 4.320 0.000 0.000 0.297 74 A C -1.662 175.948 177.584 0.042 0.000 1.056 74 A CA -0.957 51.084 52.037 0.007 0.000 0.688 74 A CB 1.465 20.269 19.000 -0.326 0.000 1.282 74 A HN 0.611 nan 8.150 nan 0.000 0.400 75 D N 1.218 121.686 120.400 0.113 0.000 2.345 75 D HA 0.522 5.163 4.640 0.000 0.000 0.247 75 D C 0.032 176.376 176.300 0.073 0.000 1.108 75 D CA 0.358 54.400 54.000 0.069 0.000 0.894 75 D CB 0.793 41.605 40.800 0.020 0.000 1.203 75 D HN 0.316 nan 8.370 nan 0.000 0.430 76 I N 2.050 122.571 120.570 -0.081 0.000 2.603 76 I HA 0.204 4.374 4.170 0.000 0.000 0.300 76 I C 0.351 176.374 176.117 -0.157 0.000 1.017 76 I CA -0.626 60.522 61.300 -0.253 0.000 1.098 76 I CB 1.479 38.957 38.000 -0.871 0.000 1.279 76 I HN 0.367 nan 8.210 nan 0.000 0.437 77 N N 2.461 121.078 118.700 -0.138 0.000 2.725 77 N HA -0.292 4.449 4.740 0.000 0.000 0.249 77 N C -0.522 174.996 175.510 0.013 0.000 1.103 77 N CA 0.694 53.706 53.050 -0.064 0.000 0.707 77 N CB -1.793 36.662 38.487 -0.054 0.000 1.043 77 N HN 0.607 nan 8.380 nan 0.000 0.553 78 Y N 0.732 120.980 120.300 -0.086 0.000 2.359 78 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 78 Y C 1.555 177.411 175.900 -0.073 0.000 1.143 78 Y CA 0.788 58.849 58.100 -0.065 0.000 1.318 78 Y CB 0.754 39.165 38.460 -0.082 0.000 1.234 78 Y HN 0.068 nan 8.280 nan 0.000 0.522 79 T N 3.076 117.149 114.554 -0.801 0.000 3.397 79 T HA 0.286 4.636 4.350 0.000 0.000 0.233 79 T C -0.690 173.456 174.700 -0.923 0.000 0.969 79 T CA 0.454 62.190 62.100 -0.607 0.000 1.316 79 T CB 0.022 68.711 68.868 -0.298 0.000 1.175 79 T HN 0.578 nan 8.240 nan 0.000 0.381 80 c N -0.806 117.280 118.600 -0.857 0.000 3.275 80 c HA 0.665 5.235 4.570 0.000 0.000 0.340 80 c C 0.573 174.516 174.090 -0.245 0.000 1.366 80 c CA -0.169 55.841 56.329 -0.532 0.000 1.227 80 c CB 1.162 43.530 42.510 -0.236 0.000 1.512 80 c HN 1.144 nan 8.230 nan 0.000 0.461 81 G N 0.582 109.378 108.800 -0.006 0.000 2.545 81 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 81 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 81 G C -0.722 174.269 174.900 0.152 0.000 1.314 81 G CA -0.428 44.691 45.100 0.032 0.000 0.906 81 G HN 0.795 nan 8.290 nan 0.000 0.563 82 F N 1.930 122.024 119.950 0.239 0.000 2.506 82 F HA 0.471 4.999 4.527 0.000 0.000 0.351 82 F C 1.882 177.882 175.800 0.332 0.000 1.136 82 F CA 0.233 58.391 58.000 0.263 0.000 1.298 82 F CB 0.502 39.603 39.000 0.169 0.000 1.145 82 F HN 0.470 nan 8.300 nan 0.000 0.593 83 R N 1.680 122.470 120.500 0.484 0.000 2.738 83 R HA 0.094 4.434 4.340 0.000 0.000 0.268 83 R C 0.200 176.695 176.300 0.325 0.000 1.062 83 R CA -0.481 55.830 56.100 0.352 0.000 1.158 83 R CB 0.237 30.666 30.300 0.216 0.000 1.046 83 R HN 0.719 nan 8.270 nan 0.000 0.493 84 N N -0.957 117.896 118.700 0.256 0.000 2.620 84 N HA 0.035 4.775 4.740 0.000 0.000 0.307 84 N C 0.136 175.731 175.510 0.143 0.000 1.316 84 N CA -0.480 52.682 53.050 0.187 0.000 0.931 84 N CB 0.222 38.799 38.487 0.149 0.000 1.116 84 N HN 0.463 nan 8.380 nan 0.000 0.573 85 S N -3.134 112.628 115.700 0.103 0.000 2.578 85 S HA 0.239 4.709 4.470 0.000 0.000 0.231 85 S C -0.836 173.709 174.600 -0.092 0.000 0.994 85 S CA -0.643 57.578 58.200 0.035 0.000 0.956 85 S CB -0.469 62.831 63.200 0.165 0.000 0.870 85 S HN 0.445 nan 8.310 nan 0.000 0.494 86 D N 2.706 123.093 120.400 -0.023 0.000 2.225 86 D HA 0.530 5.170 4.640 0.000 0.000 0.248 86 D C 0.144 176.422 176.300 -0.037 0.000 1.096 86 D CA -0.135 53.894 54.000 0.047 0.000 0.863 86 D CB 0.913 41.779 40.800 0.109 0.000 1.156 86 D HN 0.190 nan 8.370 nan 0.000 0.450 87 R N 1.435 121.958 120.500 0.039 0.000 2.739 87 R HA 0.564 4.904 4.340 0.000 0.000 0.271 87 R C -0.840 175.617 176.300 0.261 0.000 1.010 87 R CA -0.856 55.258 56.100 0.024 0.000 0.897 87 R CB 2.088 32.307 30.300 -0.134 0.000 1.236 87 R HN 0.424 nan 8.270 nan 0.000 0.466 88 I N 1.720 122.427 120.570 0.229 0.000 2.474 88 I HA 0.422 4.592 4.170 0.000 0.000 0.294 88 I C -1.259 175.068 176.117 0.351 0.000 1.005 88 I CA -1.013 60.498 61.300 0.351 0.000 1.113 88 I CB 1.383 39.551 38.000 0.280 0.000 1.289 88 I HN 0.399 nan 8.210 nan 0.000 0.436 89 L N 8.400 129.864 121.223 0.403 0.000 2.356 89 L HA 0.483 4.823 4.340 0.000 0.000 0.277 89 L C -1.444 175.818 176.870 0.653 0.000 0.996 89 L CA -0.507 54.567 54.840 0.389 0.000 0.822 89 L CB 1.565 43.681 42.059 0.095 0.000 1.256 89 L HN 0.491 nan 8.230 nan 0.000 0.413 90 Y N 0.912 121.475 120.300 0.439 0.000 2.421 90 Y HA 0.785 5.335 4.550 0.000 0.000 0.339 90 Y C -0.254 175.651 175.900 0.008 0.000 0.996 90 Y CA -1.434 56.850 58.100 0.307 0.000 1.046 90 Y CB 1.018 39.635 38.460 0.261 0.000 1.226 90 Y HN 0.528 nan 8.280 nan 0.000 0.445 91 S N 0.844 116.264 115.700 -0.468 0.000 2.632 91 S HA 0.261 4.731 4.470 0.000 0.000 0.267 91 S C 0.907 175.007 174.600 -0.834 0.000 1.276 91 S CA -0.163 57.381 58.200 -1.094 0.000 0.998 91 S CB 1.231 63.489 63.200 -1.571 0.000 0.953 91 S HN 1.031 nan 8.310 nan 0.000 0.547 92 S N -0.345 114.849 115.700 -0.844 0.000 2.515 92 S HA -0.069 4.401 4.470 0.000 0.000 0.231 92 S C 0.632 174.603 174.600 -1.049 0.000 0.987 92 S CA 0.582 58.253 58.200 -0.881 0.000 0.936 92 S CB -0.637 62.241 63.200 -0.537 0.000 0.766 92 S HN 0.872 nan 8.310 nan 0.000 0.528 93 D N -0.597 119.315 120.400 -0.814 0.000 2.424 93 D HA 0.060 4.700 4.640 0.000 0.000 0.220 93 D C -0.434 175.708 176.300 -0.263 0.000 1.150 93 D CA -0.779 52.915 54.000 -0.509 0.000 0.831 93 D CB -1.342 39.309 40.800 -0.249 0.000 0.981 93 D HN 0.570 nan 8.370 nan 0.000 0.500 94 W N 0.653 121.948 121.300 -0.009 0.000 4.949 94 W HA -0.219 4.441 4.660 0.000 0.000 0.380 94 W C -0.568 176.005 176.519 0.090 0.000 1.446 94 W CA -0.418 56.976 57.345 0.081 0.000 0.869 94 W CB -2.405 27.132 29.460 0.129 0.000 2.591 94 W HN 0.046 nan 8.180 nan 0.000 1.398 95 L N 1.933 123.251 121.223 0.159 0.000 2.326 95 L HA 0.565 4.905 4.340 0.000 0.000 0.278 95 L C 0.915 178.026 176.870 0.401 0.000 1.092 95 L CA -0.804 54.189 54.840 0.256 0.000 0.810 95 L CB 0.544 42.795 42.059 0.320 0.000 1.153 95 L HN -0.025 nan 8.230 nan 0.000 0.439 96 I N 2.727 123.491 120.570 0.324 0.000 2.418 96 I HA 0.374 4.544 4.170 0.000 0.000 0.287 96 I C -0.958 175.263 176.117 0.173 0.000 1.008 96 I CA -0.585 60.929 61.300 0.358 0.000 1.104 96 I CB 1.568 39.726 38.000 0.262 0.000 1.264 96 I HN 0.438 nan 8.210 nan 0.000 0.438 97 Y N 4.521 125.001 120.300 0.299 0.000 2.587 97 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 97 Y C 0.027 176.053 175.900 0.211 0.000 1.065 97 Y CA -0.791 57.434 58.100 0.208 0.000 1.126 97 Y CB 2.090 40.627 38.460 0.129 0.000 1.279 97 Y HN 0.432 nan 8.280 nan 0.000 0.489 98 K N 0.143 120.716 120.400 0.288 0.000 2.435 98 K HA 0.717 5.037 4.320 0.000 0.000 0.251 98 K C -1.575 175.067 176.600 0.069 0.000 0.954 98 K CA -0.547 55.810 56.287 0.116 0.000 0.820 98 K CB 2.384 34.711 32.500 -0.288 0.000 1.292 98 K HN 0.688 nan 8.250 nan 0.000 0.436 99 T N 0.326 114.879 114.554 -0.001 0.000 2.952 99 T HA 0.311 4.661 4.350 0.000 0.000 0.305 99 T C -0.259 174.380 174.700 -0.102 0.000 1.064 99 T CA -0.355 61.614 62.100 -0.218 0.000 1.008 99 T CB 1.346 69.881 68.868 -0.554 0.000 1.078 99 T HN 0.752 nan 8.240 nan 0.000 0.459 100 T N -0.165 114.314 114.554 -0.125 0.000 3.170 100 T HA 0.268 4.618 4.350 0.000 0.000 0.288 100 T C 0.089 174.757 174.700 -0.055 0.000 0.992 100 T CA 0.019 62.104 62.100 -0.025 0.000 0.909 100 T CB -0.058 68.813 68.868 0.005 0.000 1.133 100 T HN 0.615 nan 8.240 nan 0.000 0.530 101 D N 0.039 120.367 120.400 -0.120 0.000 2.819 101 D HA 0.111 4.752 4.640 0.000 0.000 0.326 101 D C 0.178 176.476 176.300 -0.004 0.000 1.408 101 D CA -0.634 53.334 54.000 -0.054 0.000 0.811 101 D CB -1.014 39.745 40.800 -0.069 0.000 1.148 101 D HN 0.362 nan 8.370 nan 0.000 0.457 102 H N 0.870 119.805 119.070 -0.224 0.000 2.819 102 H HA -0.245 4.311 4.556 0.000 0.000 0.323 102 H C -0.433 174.853 175.328 -0.070 0.000 1.243 102 H CA 0.955 56.873 56.048 -0.217 0.000 1.163 102 H CB -1.440 28.316 29.762 -0.009 0.000 1.493 102 H HN 0.414 nan 8.280 nan 0.000 0.434 103 Y N -2.301 117.901 120.300 -0.163 0.000 4.236 103 Y HA -0.402 4.148 4.550 0.000 0.000 0.220 103 Y C 1.759 177.526 175.900 -0.221 0.000 1.115 103 Y CA 1.556 59.511 58.100 -0.243 0.000 1.811 103 Y CB -2.065 36.508 38.460 0.187 0.000 1.581 103 Y HN 0.543 nan 8.280 nan 0.000 0.643 104 Q N -0.040 119.686 119.800 -0.122 0.000 2.061 104 Q HA 0.017 4.358 4.340 0.000 0.000 0.195 104 Q C 1.279 177.182 176.000 -0.162 0.000 0.967 104 Q CA 1.491 57.267 55.803 -0.044 0.000 0.829 104 Q CB 0.215 28.947 28.738 -0.009 0.000 0.900 104 Q HN 0.577 nan 8.270 nan 0.000 0.450 105 T N -1.626 112.710 114.554 -0.362 0.000 2.893 105 T HA 0.633 4.983 4.350 0.000 0.000 0.291 105 T C -0.956 173.379 174.700 -0.607 0.000 1.028 105 T CA -0.796 61.122 62.100 -0.304 0.000 0.995 105 T CB 1.229 70.031 68.868 -0.110 0.000 1.051 105 T HN -0.008 nan 8.240 nan 0.000 0.470 106 F N 0.972 120.930 119.950 0.014 0.000 2.576 106 F HA 0.707 5.234 4.527 0.000 0.000 0.313 106 F C 0.469 176.338 175.800 0.116 0.000 1.078 106 F CA -0.686 57.342 58.000 0.047 0.000 0.921 106 F CB 2.804 41.805 39.000 0.001 0.000 1.232 106 F HN 0.917 nan 8.300 nan 0.000 0.459 107 T N -1.037 113.705 114.554 0.313 0.000 2.916 107 T HA 0.410 4.760 4.350 0.000 0.000 0.298 107 T C -0.958 173.778 174.700 0.060 0.000 1.031 107 T CA -1.142 61.063 62.100 0.175 0.000 0.993 107 T CB 1.877 70.761 68.868 0.027 0.000 1.045 107 T HN 0.692 nan 8.240 nan 0.000 0.454 108 K N 2.296 122.595 120.400 -0.169 0.000 2.401 108 K HA 0.357 4.677 4.320 0.000 0.000 0.278 108 K C 0.713 177.137 176.600 -0.293 0.000 1.018 108 K CA -0.353 55.556 56.287 -0.630 0.000 0.981 108 K CB 0.259 32.426 32.500 -0.556 0.000 0.933 108 K HN 0.779 nan 8.250 nan 0.000 0.477 109 I N -0.442 119.980 120.570 -0.247 0.000 4.456 109 I HA 0.309 4.479 4.170 0.000 0.000 0.329 109 I C 0.222 176.308 176.117 -0.051 0.000 1.313 109 I CA -0.664 60.574 61.300 -0.103 0.000 1.205 109 I CB 0.441 38.406 38.000 -0.059 0.000 1.179 109 I HN 0.295 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.469 120.500 -0.052 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.009 0.000 0.921 110 R CB 0.000 30.343 30.300 0.072 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535