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 3mvd_1_G DATA FIRST_RESID 12 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.582 177.584 -0.003 0.000 1.274 12 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 12 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 13 K N 1.366 121.764 120.400 -0.002 0.000 2.336 13 K HA 0.543 4.863 4.320 0.000 0.000 0.262 13 K C 0.504 177.103 176.600 -0.003 0.000 0.992 13 K CA 0.539 56.825 56.287 -0.002 0.000 0.927 13 K CB 0.649 33.148 32.500 -0.002 0.000 0.956 13 K HN 1.130 nan 8.250 nan 0.000 0.495 14 A N 3.176 125.994 122.820 -0.003 0.000 2.306 14 A HA 0.353 4.673 4.320 0.000 0.000 0.314 14 A C -1.063 176.519 177.584 -0.004 0.000 1.164 14 A CA -0.561 51.474 52.037 -0.004 0.000 0.822 14 A CB 0.521 19.518 19.000 -0.005 0.000 1.130 14 A HN 0.698 nan 8.150 nan 0.000 0.496 15 K N 1.631 122.029 120.400 -0.004 0.000 2.376 15 K HA 0.449 4.769 4.320 0.000 0.000 0.257 15 K C -0.283 176.316 176.600 -0.003 0.000 0.939 15 K CA -0.517 55.768 56.287 -0.002 0.000 0.809 15 K CB 1.779 34.278 32.500 -0.002 0.000 1.121 15 K HN 0.798 nan 8.250 nan 0.000 0.425 16 T N -0.118 114.436 114.554 -0.000 0.000 2.928 16 T HA 0.049 4.399 4.350 0.000 0.000 0.305 16 T C 1.069 175.772 174.700 0.005 0.000 1.035 16 T CA -0.247 61.854 62.100 0.002 0.000 1.145 16 T CB 0.729 69.600 68.868 0.006 0.000 0.963 16 T HN 0.553 nan 8.240 nan 0.000 0.545 17 R N 1.909 122.411 120.500 0.003 0.000 2.200 17 R HA -0.093 4.247 4.340 0.000 0.000 0.234 17 R C 2.695 179.008 176.300 0.021 0.000 1.127 17 R CA 1.396 57.500 56.100 0.007 0.000 0.989 17 R CB -0.394 29.905 30.300 -0.000 0.000 0.869 17 R HN 0.739 nan 8.270 nan 0.000 0.459 18 S N 0.418 116.135 115.700 0.028 0.000 2.356 18 S HA -0.168 4.302 4.470 0.000 0.000 0.223 18 S C 2.097 176.716 174.600 0.031 0.000 1.032 18 S CA 1.723 59.947 58.200 0.041 0.000 1.005 18 S CB -0.211 63.016 63.200 0.045 0.000 0.867 18 S HN 0.513 nan 8.310 nan 0.000 0.449 19 S N 2.286 117.998 115.700 0.021 0.000 2.383 19 S HA -0.051 4.419 4.470 0.000 0.000 0.227 19 S C 1.782 176.389 174.600 0.012 0.000 1.026 19 S CA 0.591 58.800 58.200 0.016 0.000 0.981 19 S CB -0.398 62.808 63.200 0.010 0.000 0.818 19 S HN 0.417 nan 8.310 nan 0.000 0.472 20 R N 1.482 121.988 120.500 0.011 0.000 2.120 20 R HA 0.103 4.443 4.340 0.000 0.000 0.234 20 R C 2.322 178.627 176.300 0.008 0.000 1.123 20 R CA 1.300 57.405 56.100 0.008 0.000 0.975 20 R CB -0.530 29.773 30.300 0.006 0.000 0.866 20 R HN 0.594 nan 8.270 nan 0.000 0.446 21 A N 0.157 122.985 122.820 0.013 0.000 2.275 21 A HA 0.261 4.581 4.320 0.000 0.000 0.212 21 A C 1.110 178.699 177.584 0.007 0.000 1.201 21 A CA 0.476 52.518 52.037 0.009 0.000 0.843 21 A CB 0.173 19.181 19.000 0.014 0.000 0.873 21 A HN 0.381 nan 8.150 nan 0.000 0.492 22 G N -0.292 108.516 108.800 0.014 0.000 2.333 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.296 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.296 22 G C -0.249 174.667 174.900 0.028 0.000 1.059 22 G CA 0.598 45.708 45.100 0.016 0.000 1.050 22 G HN 0.492 nan 8.290 nan 0.000 0.508 23 L N -1.008 120.241 121.223 0.044 0.000 2.341 23 L HA 0.511 4.852 4.340 0.000 0.000 0.267 23 L C 1.104 178.033 176.870 0.098 0.000 1.009 23 L CA -1.269 53.617 54.840 0.076 0.000 0.819 23 L CB 1.706 43.816 42.059 0.086 0.000 1.323 23 L HN 0.035 nan 8.230 nan 0.000 0.425 24 Q N 0.684 120.577 119.800 0.154 0.000 2.339 24 Q HA 0.213 4.553 4.340 0.000 0.000 0.205 24 Q C -0.179 175.898 176.000 0.127 0.000 0.925 24 Q CA 0.627 56.509 55.803 0.131 0.000 0.898 24 Q CB 0.286 29.110 28.738 0.143 0.000 1.013 24 Q HN 0.342 nan 8.270 nan 0.000 0.504 25 F N 2.740 122.700 119.950 0.015 0.000 2.389 25 F HA 0.209 4.736 4.527 -0.000 0.000 0.337 25 F C -1.695 174.119 175.800 0.022 0.000 1.112 25 F CA -2.508 55.504 58.000 0.020 0.000 1.192 25 F CB 0.456 39.470 39.000 0.024 0.000 1.185 25 F HN -0.124 nan 8.300 nan 0.000 0.552 26 P HA 0.106 nan 4.420 nan 0.000 0.274 26 P C 0.614 177.981 177.300 0.112 0.000 1.470 26 P CA 0.103 63.250 63.100 0.079 0.000 1.001 26 P CB 0.758 32.475 31.700 0.028 0.000 1.332 27 V N 3.657 123.633 119.914 0.103 0.000 2.392 27 V HA -0.196 3.924 4.120 0.000 0.000 0.249 27 V C 2.579 178.737 176.094 0.107 0.000 1.059 27 V CA 2.748 65.112 62.300 0.106 0.000 1.051 27 V CB -1.400 30.472 31.823 0.081 0.000 0.658 27 V HN 0.593 nan 8.190 nan 0.000 0.455 28 G N -0.327 108.515 108.800 0.070 0.000 2.433 28 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 28 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 28 G C 1.692 176.648 174.900 0.094 0.000 1.186 28 G CA 0.951 46.085 45.100 0.057 0.000 0.779 28 G HN 0.449 nan 8.290 nan 0.000 0.543 29 R N -0.127 120.420 120.500 0.079 0.000 2.073 29 R HA -0.036 4.305 4.340 0.000 0.000 0.234 29 R C 2.641 179.004 176.300 0.105 0.000 1.134 29 R CA 1.547 57.694 56.100 0.080 0.000 0.952 29 R CB -0.522 29.811 30.300 0.054 0.000 0.850 29 R HN 0.211 nan 8.270 nan 0.000 0.433 30 V N 0.540 120.525 119.914 0.117 0.000 2.287 30 V HA -0.293 3.827 4.120 0.000 0.000 0.248 30 V C 2.212 178.372 176.094 0.109 0.000 1.053 30 V CA 2.390 64.756 62.300 0.111 0.000 1.027 30 V CB -0.768 31.125 31.823 0.116 0.000 0.646 30 V HN 0.545 nan 8.190 nan 0.000 0.447 31 H N 0.185 119.284 119.070 0.048 0.000 2.352 31 H HA -0.212 4.344 4.556 0.000 0.000 0.299 31 H C 2.514 177.872 175.328 0.049 0.000 1.097 31 H CA 2.321 58.395 56.048 0.043 0.000 1.311 31 H CB -0.016 29.769 29.762 0.038 0.000 1.377 31 H HN 0.296 nan 8.280 nan 0.000 0.504 32 R N 0.224 120.848 120.500 0.207 0.000 2.066 32 R HA -0.088 4.252 4.340 0.000 0.000 0.232 32 R C 2.258 178.614 176.300 0.093 0.000 1.131 32 R CA 1.528 57.716 56.100 0.146 0.000 0.955 32 R CB -0.287 30.084 30.300 0.119 0.000 0.851 32 R HN 0.394 nan 8.270 nan 0.000 0.432 33 L N 0.989 122.268 121.223 0.093 0.000 2.129 33 L HA -0.232 4.108 4.340 0.000 0.000 0.212 33 L C 2.461 179.424 176.870 0.156 0.000 1.087 33 L CA 1.174 56.080 54.840 0.109 0.000 0.757 33 L CB -0.429 41.692 42.059 0.103 0.000 0.896 33 L HN 0.331 nan 8.230 nan 0.000 0.434 34 L N -0.850 120.424 121.223 0.085 0.000 2.027 34 L HA -0.170 4.170 4.340 0.000 0.000 0.206 34 L C 2.890 179.850 176.870 0.150 0.000 1.074 34 L CA 1.205 56.106 54.840 0.101 0.000 0.745 34 L CB -0.441 41.558 42.059 -0.099 0.000 0.898 34 L HN 0.213 nan 8.230 nan 0.000 0.433 35 R N 0.428 120.947 120.500 0.033 0.000 2.073 35 R HA -0.141 4.199 4.340 0.000 0.000 0.234 35 R C 1.850 178.180 176.300 0.050 0.000 1.134 35 R CA 1.190 57.310 56.100 0.033 0.000 0.952 35 R CB -0.219 30.101 30.300 0.034 0.000 0.850 35 R HN 0.320 nan 8.270 nan 0.000 0.433 36 K N -0.014 120.421 120.400 0.057 0.000 2.458 36 K HA 0.059 4.379 4.320 0.000 0.000 0.194 36 K C 1.342 177.944 176.600 0.003 0.000 1.024 36 K CA 0.339 56.644 56.287 0.030 0.000 1.108 36 K CB 0.696 33.218 32.500 0.036 0.000 0.846 36 K HN 0.229 nan 8.250 nan 0.000 0.518 37 G N 0.830 109.645 108.800 0.025 0.000 3.189 37 G HA2 -0.054 3.906 3.960 0.000 0.000 0.225 37 G HA3 -0.054 3.906 3.960 0.000 0.000 0.225 37 G C -0.280 174.246 174.900 -0.622 0.000 1.159 37 G CA -0.447 44.569 45.100 -0.141 0.000 0.763 37 G HN 0.373 nan 8.290 nan 0.000 0.549 38 N N -1.167 117.341 118.700 -0.320 0.000 2.727 38 N HA -0.226 4.514 4.740 0.000 0.000 0.251 38 N C 0.116 175.371 175.510 -0.424 0.000 1.040 38 N CA 0.459 53.326 53.050 -0.305 0.000 0.712 38 N CB -1.064 37.263 38.487 -0.267 0.000 0.912 38 N HN 0.566 nan 8.380 nan 0.000 0.545 39 Y N -0.892 119.397 120.300 -0.019 0.000 2.594 39 Y HA 0.570 5.120 4.550 -0.000 0.000 0.283 39 Y C 1.235 177.121 175.900 -0.024 0.000 1.140 39 Y CA 0.465 58.552 58.100 -0.022 0.000 1.261 39 Y CB 0.622 39.064 38.460 -0.029 0.000 1.358 39 Y HN 0.356 nan 8.280 nan 0.000 0.513 40 A N -0.409 122.486 122.820 0.124 0.000 2.599 40 A HA 0.327 4.647 4.320 0.000 0.000 0.290 40 A C 0.275 177.878 177.584 0.032 0.000 1.101 40 A CA -0.421 51.650 52.037 0.057 0.000 0.674 40 A CB 0.927 19.955 19.000 0.047 0.000 1.277 40 A HN 0.154 nan 8.150 nan 0.000 0.419 41 E N -0.356 119.855 120.200 0.018 0.000 2.208 41 E HA -0.029 4.321 4.350 0.000 0.000 0.193 41 E C 0.189 176.798 176.600 0.015 0.000 0.988 41 E CA 0.828 57.236 56.400 0.013 0.000 0.828 41 E CB 0.111 29.817 29.700 0.010 0.000 0.763 41 E HN 0.493 nan 8.360 nan 0.000 0.478 42 R N -0.510 119.997 120.500 0.013 0.000 2.725 42 R HA 0.473 4.813 4.340 0.000 0.000 0.277 42 R C -1.532 174.765 176.300 -0.005 0.000 0.987 42 R CA -0.755 55.352 56.100 0.011 0.000 0.901 42 R CB 2.714 33.024 30.300 0.015 0.000 1.207 42 R HN -0.159 nan 8.270 nan 0.000 0.463 43 V N 1.667 121.569 119.914 -0.020 0.000 2.407 43 V HA 0.435 4.555 4.120 0.000 0.000 0.291 43 V C 0.525 176.615 176.094 -0.007 0.000 1.018 43 V CA -0.874 61.383 62.300 -0.071 0.000 0.842 43 V CB 1.696 33.373 31.823 -0.242 0.000 0.996 43 V HN 0.956 nan 8.190 nan 0.000 0.426 44 G N 2.959 111.761 108.800 0.004 0.000 2.491 44 G HA2 0.363 4.323 3.960 0.000 0.000 0.238 44 G HA3 0.363 4.323 3.960 0.000 0.000 0.238 44 G C 1.110 176.072 174.900 0.102 0.000 1.277 44 G CA 0.268 45.394 45.100 0.044 0.000 0.851 44 G HN 1.074 nan 8.290 nan 0.000 0.573 45 A N 1.520 124.411 122.820 0.118 0.000 1.972 45 A HA 0.048 4.368 4.320 0.000 0.000 0.219 45 A C 2.496 180.155 177.584 0.126 0.000 1.169 45 A CA 2.177 54.299 52.037 0.141 0.000 0.635 45 A CB -0.490 18.557 19.000 0.078 0.000 0.810 45 A HN 1.024 nan 8.150 nan 0.000 0.446 46 G N -1.196 107.660 108.800 0.094 0.000 2.551 46 G HA2 0.215 4.175 3.960 0.000 0.000 0.216 46 G HA3 0.215 4.175 3.960 0.000 0.000 0.216 46 G C 1.588 176.557 174.900 0.116 0.000 1.137 46 G CA 1.036 46.195 45.100 0.100 0.000 0.798 46 G HN 0.688 nan 8.290 nan 0.000 0.536 47 A N 2.211 125.076 122.820 0.075 0.000 1.859 47 A HA -0.035 4.285 4.320 0.000 0.000 0.217 47 A C 0.990 178.618 177.584 0.074 0.000 1.198 47 A CA 2.083 54.141 52.037 0.034 0.000 0.629 47 A CB -1.218 17.762 19.000 -0.033 0.000 0.830 47 A HN 0.390 nan 8.150 nan 0.000 0.446 48 P HA -0.077 nan 4.420 nan 0.000 0.217 48 P C 1.627 179.002 177.300 0.125 0.000 1.150 48 P CA 1.484 64.651 63.100 0.112 0.000 0.832 48 P CB -0.283 31.544 31.700 0.211 0.000 0.787 49 V N -0.694 119.298 119.914 0.130 0.000 2.295 49 V HA -0.255 3.865 4.120 0.000 0.000 0.246 49 V C 2.638 178.790 176.094 0.096 0.000 1.049 49 V CA 1.824 64.183 62.300 0.099 0.000 1.024 49 V CB -1.551 30.321 31.823 0.081 0.000 0.648 49 V HN 0.002 nan 8.190 nan 0.000 0.447 50 Y N -0.185 120.117 120.300 0.004 0.000 2.200 50 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 50 Y C 2.323 178.206 175.900 -0.028 0.000 1.137 50 Y CA 1.710 59.800 58.100 -0.017 0.000 1.163 50 Y CB 0.060 38.506 38.460 -0.023 0.000 0.988 50 Y HN 0.239 nan 8.280 nan 0.000 0.518 51 L N 0.404 121.766 121.223 0.231 0.000 2.027 51 L HA -0.049 4.292 4.340 0.000 0.000 0.206 51 L C 2.437 179.338 176.870 0.052 0.000 1.074 51 L CA 2.083 56.997 54.840 0.124 0.000 0.745 51 L CB -1.348 40.739 42.059 0.047 0.000 0.898 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 A N -0.265 122.592 122.820 0.061 0.000 1.908 52 A HA -0.162 4.158 4.320 0.000 0.000 0.218 52 A C 2.463 180.020 177.584 -0.045 0.000 1.181 52 A CA 2.045 54.116 52.037 0.056 0.000 0.627 52 A CB -1.243 17.834 19.000 0.129 0.000 0.818 52 A HN 0.604 nan 8.150 nan 0.000 0.445 53 A N -0.669 122.126 122.820 -0.042 0.000 1.902 53 A HA -0.022 4.298 4.320 0.000 0.000 0.217 53 A C 2.218 179.731 177.584 -0.119 0.000 1.181 53 A CA 1.875 53.853 52.037 -0.098 0.000 0.623 53 A CB -0.902 18.001 19.000 -0.162 0.000 0.818 53 A HN 0.435 nan 8.150 nan 0.000 0.443 54 V N 0.002 119.863 119.914 -0.088 0.000 2.427 54 V HA -0.205 3.915 4.120 0.000 0.000 0.248 54 V C 2.511 178.566 176.094 -0.065 0.000 1.051 54 V CA 1.683 63.965 62.300 -0.031 0.000 1.048 54 V CB -0.693 31.159 31.823 0.048 0.000 0.666 54 V HN 0.547 nan 8.190 nan 0.000 0.456 55 L N -0.118 120.985 121.223 -0.199 0.000 2.056 55 L HA -0.185 4.155 4.340 0.000 0.000 0.207 55 L C 2.599 179.024 176.870 -0.741 0.000 1.078 55 L CA 1.965 56.575 54.840 -0.383 0.000 0.749 55 L CB -0.531 41.301 42.059 -0.378 0.000 0.901 55 L HN 0.412 nan 8.230 nan 0.000 0.433 56 E N -0.320 119.314 120.200 -0.944 0.000 2.077 56 E HA -0.294 4.056 4.350 0.000 0.000 0.193 56 E C 2.192 178.637 176.600 -0.259 0.000 0.989 56 E CA 1.366 57.288 56.400 -0.796 0.000 0.800 56 E CB -0.176 29.329 29.700 -0.325 0.000 0.746 56 E HN 0.440 nan 8.360 nan 0.000 0.452 57 Y N 1.165 121.317 120.300 -0.247 0.000 2.114 57 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 57 Y C 1.912 177.746 175.900 -0.111 0.000 1.143 57 Y CA 1.861 59.878 58.100 -0.139 0.000 1.135 57 Y CB -0.390 37.999 38.460 -0.118 0.000 0.980 57 Y HN 0.025 nan 8.280 nan 0.000 0.499 58 L N -0.740 120.339 121.223 -0.240 0.000 2.083 58 L HA -0.233 4.107 4.340 0.000 0.000 0.209 58 L C 2.363 179.097 176.870 -0.226 0.000 1.083 58 L CA 1.780 56.453 54.840 -0.278 0.000 0.752 58 L CB -0.916 41.089 42.059 -0.090 0.000 0.899 58 L HN 0.247 nan 8.230 nan 0.000 0.433 59 T N -0.103 114.342 114.554 -0.181 0.000 2.708 59 T HA -0.187 4.163 4.350 0.000 0.000 0.266 59 T C 2.018 176.676 174.700 -0.070 0.000 1.037 59 T CA 1.425 63.485 62.100 -0.067 0.000 1.146 59 T CB -0.229 68.669 68.868 0.050 0.000 0.865 59 T HN 0.457 nan 8.240 nan 0.000 0.435 60 A N 1.609 124.361 122.820 -0.114 0.000 1.902 60 A HA -0.128 4.192 4.320 0.000 0.000 0.217 60 A C 2.313 179.803 177.584 -0.157 0.000 1.181 60 A CA 1.289 53.267 52.037 -0.098 0.000 0.623 60 A CB -0.403 18.549 19.000 -0.080 0.000 0.818 60 A HN 0.348 nan 8.150 nan 0.000 0.443 61 E N 0.070 120.091 120.200 -0.298 0.000 2.058 61 E HA -0.179 4.171 4.350 0.000 0.000 0.194 61 E C 2.041 178.550 176.600 -0.152 0.000 0.997 61 E CA 1.376 57.602 56.400 -0.289 0.000 0.801 61 E CB -0.420 29.002 29.700 -0.464 0.000 0.746 61 E HN 0.736 nan 8.360 nan 0.000 0.450 62 I N 0.927 121.422 120.570 -0.124 0.000 2.202 62 I HA -0.263 3.907 4.170 0.000 0.000 0.242 62 I C 2.575 178.670 176.117 -0.036 0.000 1.091 62 I CA 0.812 62.075 61.300 -0.063 0.000 1.368 62 I CB -0.335 37.640 38.000 -0.041 0.000 1.058 62 I HN 0.054 nan 8.210 nan 0.000 0.410 63 L N 0.462 121.666 121.223 -0.032 0.000 2.017 63 L HA -0.245 4.095 4.340 0.000 0.000 0.208 63 L C 2.645 179.502 176.870 -0.022 0.000 1.073 63 L CA 1.605 56.438 54.840 -0.012 0.000 0.745 63 L CB -0.643 41.417 42.059 0.001 0.000 0.894 63 L HN 0.322 nan 8.230 nan 0.000 0.432 64 E N 0.535 120.714 120.200 -0.036 0.000 2.085 64 E HA -0.235 4.115 4.350 0.000 0.000 0.194 64 E C 2.334 178.915 176.600 -0.032 0.000 0.994 64 E CA 1.158 57.538 56.400 -0.034 0.000 0.801 64 E CB -0.004 29.671 29.700 -0.042 0.000 0.743 64 E HN 0.454 nan 8.360 nan 0.000 0.453 65 L N 0.016 121.219 121.223 -0.033 0.000 2.109 65 L HA -0.068 4.272 4.340 0.000 0.000 0.207 65 L C 2.627 179.487 176.870 -0.017 0.000 1.086 65 L CA 0.816 55.641 54.840 -0.024 0.000 0.760 65 L CB -0.373 41.672 42.059 -0.023 0.000 0.910 65 L HN 0.198 nan 8.230 nan 0.000 0.437 66 A N 0.418 123.233 122.820 -0.008 0.000 1.902 66 A HA -0.106 4.214 4.320 0.000 0.000 0.217 66 A C 2.396 179.952 177.584 -0.046 0.000 1.181 66 A CA 1.634 53.677 52.037 0.010 0.000 0.623 66 A CB -1.237 17.786 19.000 0.038 0.000 0.818 66 A HN 0.423 nan 8.150 nan 0.000 0.443 67 G N 0.415 109.186 108.800 -0.048 0.000 2.491 67 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 67 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 67 G C 1.393 176.235 174.900 -0.098 0.000 1.180 67 G CA 1.237 46.292 45.100 -0.073 0.000 0.774 67 G HN 0.537 nan 8.290 nan 0.000 0.562 68 N N 1.463 120.123 118.700 -0.067 0.000 2.061 68 N HA -0.150 4.590 4.740 0.000 0.000 0.193 68 N C 2.455 177.915 175.510 -0.083 0.000 1.030 68 N CA 1.614 54.628 53.050 -0.061 0.000 0.856 68 N CB -0.800 37.665 38.487 -0.037 0.000 1.023 68 N HN 0.343 nan 8.380 nan 0.000 0.424 69 A N 0.726 123.496 122.820 -0.085 0.000 1.940 69 A HA -0.010 4.310 4.320 0.000 0.000 0.219 69 A C 2.358 179.794 177.584 -0.246 0.000 1.176 69 A CA 2.067 54.056 52.037 -0.080 0.000 0.631 69 A CB -0.815 18.194 19.000 0.016 0.000 0.814 69 A HN 0.359 nan 8.150 nan 0.000 0.446 70 A N -0.326 122.201 122.820 -0.487 0.000 1.873 70 A HA -0.117 4.203 4.320 0.000 0.000 0.215 70 A C 2.242 179.656 177.584 -0.283 0.000 1.186 70 A CA 1.358 52.959 52.037 -0.727 0.000 0.616 70 A CB -0.445 18.184 19.000 -0.619 0.000 0.823 70 A HN 0.534 nan 8.150 nan 0.000 0.442 71 R N -0.146 120.250 120.500 -0.173 0.000 2.081 71 R HA -0.121 4.219 4.340 0.000 0.000 0.235 71 R C 1.004 177.266 176.300 -0.064 0.000 1.131 71 R CA 1.442 57.487 56.100 -0.092 0.000 0.960 71 R CB -0.438 29.822 30.300 -0.067 0.000 0.856 71 R HN 0.430 nan 8.270 nan 0.000 0.436 72 D N 0.023 120.386 120.400 -0.063 0.000 2.392 72 D HA -0.065 4.575 4.640 0.000 0.000 0.228 72 D C 0.545 176.838 176.300 -0.012 0.000 1.003 72 D CA 0.854 54.836 54.000 -0.029 0.000 0.917 72 D CB -0.074 40.714 40.800 -0.020 0.000 0.890 72 D HN 0.211 nan 8.370 nan 0.000 0.532 73 N N -0.255 118.434 118.700 -0.018 0.000 2.238 73 N HA 0.026 4.766 4.740 0.000 0.000 0.235 73 N C 0.211 175.730 175.510 0.015 0.000 1.209 73 N CA 0.302 53.365 53.050 0.021 0.000 0.879 73 N CB 1.040 39.578 38.487 0.086 0.000 1.136 73 N HN 0.072 nan 8.380 nan 0.000 0.517 74 K N 0.859 121.253 120.400 -0.009 0.000 3.096 74 K HA -0.207 4.113 4.320 0.000 0.000 0.266 74 K C -0.347 176.251 176.600 -0.002 0.000 1.043 74 K CA 1.377 57.660 56.287 -0.007 0.000 0.758 74 K CB -2.285 30.216 32.500 0.003 0.000 1.260 74 K HN 0.153 nan 8.250 nan 0.000 0.481 75 K N -0.323 120.065 120.400 -0.020 0.000 2.371 75 K HA 0.544 4.864 4.320 0.000 0.000 0.251 75 K C 1.293 177.869 176.600 -0.040 0.000 0.934 75 K CA -0.055 56.229 56.287 -0.006 0.000 0.798 75 K CB 1.912 34.442 32.500 0.050 0.000 1.204 75 K HN 0.516 nan 8.250 nan 0.000 0.427 76 T N -1.835 112.711 114.554 -0.013 0.000 3.022 76 T HA 0.121 4.471 4.350 0.000 0.000 0.250 76 T C 0.674 175.370 174.700 -0.008 0.000 1.060 76 T CA 0.026 62.114 62.100 -0.020 0.000 1.013 76 T CB 0.378 69.241 68.868 -0.009 0.000 0.982 76 T HN 0.426 nan 8.240 nan 0.000 0.508 77 R N 1.103 121.616 120.500 0.022 0.000 2.295 77 R HA 0.576 4.916 4.340 0.000 0.000 0.324 77 R C -0.835 175.533 176.300 0.114 0.000 0.968 77 R CA -0.853 55.277 56.100 0.050 0.000 0.837 77 R CB 0.579 30.910 30.300 0.051 0.000 1.133 77 R HN 0.301 nan 8.270 nan 0.000 0.450 78 I N 7.274 127.909 120.570 0.109 0.000 2.517 78 I HA 0.118 4.288 4.170 0.000 0.000 0.285 78 I C 0.604 176.853 176.117 0.220 0.000 1.106 78 I CA 0.024 61.466 61.300 0.236 0.000 1.402 78 I CB 0.498 38.571 38.000 0.122 0.000 1.399 78 I HN 0.573 nan 8.210 nan 0.000 0.535 79 I N 4.619 125.340 120.570 0.253 0.000 2.910 79 I HA 0.488 4.658 4.170 0.000 0.000 0.310 79 I C -2.184 173.865 176.117 -0.114 0.000 1.043 79 I CA -2.433 58.844 61.300 -0.038 0.000 1.053 79 I CB 1.475 39.384 38.000 -0.151 0.000 1.242 79 I HN 0.212 nan 8.210 nan 0.000 0.452 80 P HA -0.238 nan 4.420 nan 0.000 0.218 80 P C 1.435 178.677 177.300 -0.097 0.000 1.154 80 P CA 1.595 64.656 63.100 -0.064 0.000 0.872 80 P CB -0.080 31.588 31.700 -0.053 0.000 0.790 81 R N -0.402 119.980 120.500 -0.196 0.000 2.105 81 R HA -0.192 4.148 4.340 0.000 0.000 0.239 81 R C 2.074 178.296 176.300 -0.130 0.000 1.135 81 R CA 1.924 57.909 56.100 -0.192 0.000 0.967 81 R CB -1.573 28.568 30.300 -0.265 0.000 0.861 81 R HN 0.377 nan 8.270 nan 0.000 0.442 82 H N -0.567 118.502 119.070 -0.002 0.000 2.326 82 H HA 0.017 4.574 4.556 0.000 0.000 0.301 82 H C 1.993 177.318 175.328 -0.004 0.000 1.081 82 H CA 1.435 57.481 56.048 -0.003 0.000 1.334 82 H CB -0.083 29.677 29.762 -0.003 0.000 1.385 82 H HN 0.074 nan 8.280 nan 0.000 0.504 83 L N 0.550 121.833 121.223 0.100 0.000 2.081 83 L HA -0.271 4.069 4.340 0.000 0.000 0.212 83 L C 2.680 179.568 176.870 0.031 0.000 1.080 83 L CA 1.389 56.260 54.840 0.052 0.000 0.754 83 L CB -0.351 41.727 42.059 0.031 0.000 0.893 83 L HN 0.304 nan 8.230 nan 0.000 0.433 84 Q N 0.672 120.483 119.800 0.018 0.000 1.993 84 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 84 Q C 2.185 178.196 176.000 0.018 0.000 0.984 84 Q CA 1.817 57.626 55.803 0.009 0.000 0.837 84 Q CB -0.447 28.288 28.738 -0.005 0.000 0.902 84 Q HN 0.427 nan 8.270 nan 0.000 0.423 85 L N 0.116 121.357 121.223 0.030 0.000 2.043 85 L HA -0.235 4.105 4.340 0.000 0.000 0.212 85 L C 2.499 179.386 176.870 0.028 0.000 1.075 85 L CA 1.263 56.124 54.840 0.034 0.000 0.752 85 L CB -0.907 41.187 42.059 0.058 0.000 0.891 85 L HN 0.381 nan 8.230 nan 0.000 0.432 86 A N -0.379 122.461 122.820 0.033 0.000 1.877 86 A HA -0.152 4.168 4.320 0.000 0.000 0.216 86 A C 2.342 179.930 177.584 0.007 0.000 1.186 86 A CA 1.981 54.028 52.037 0.017 0.000 0.620 86 A CB -0.847 18.163 19.000 0.017 0.000 0.822 86 A HN 0.192 nan 8.150 nan 0.000 0.443 87 V N 0.109 120.028 119.914 0.008 0.000 2.307 87 V HA -0.173 3.947 4.120 0.000 0.000 0.245 87 V C 2.597 178.694 176.094 0.004 0.000 1.045 87 V CA 1.891 64.193 62.300 0.002 0.000 1.024 87 V CB -0.745 31.080 31.823 0.003 0.000 0.651 87 V HN 0.437 nan 8.190 nan 0.000 0.449 88 R N 0.505 121.009 120.500 0.006 0.000 2.236 88 R HA 0.044 4.384 4.340 0.000 0.000 0.208 88 R C 1.540 177.844 176.300 0.006 0.000 1.036 88 R CA 0.519 56.622 56.100 0.006 0.000 1.001 88 R CB -0.801 29.502 30.300 0.006 0.000 0.896 88 R HN 0.500 nan 8.270 nan 0.000 0.464 89 N N 0.835 119.539 118.700 0.007 0.000 2.336 89 N HA -0.049 4.691 4.740 0.000 0.000 0.189 89 N C -0.575 174.938 175.510 0.004 0.000 1.113 89 N CA 0.259 53.313 53.050 0.006 0.000 0.858 89 N CB 0.301 38.792 38.487 0.007 0.000 0.970 89 N HN 0.143 nan 8.380 nan 0.000 0.471 90 D N 0.414 120.815 120.400 0.003 0.000 2.349 90 D HA 0.080 4.720 4.640 0.000 0.000 0.232 90 D C 1.025 177.327 176.300 0.004 0.000 1.071 90 D CA -0.293 53.708 54.000 0.001 0.000 0.832 90 D CB 1.447 42.245 40.800 -0.004 0.000 1.086 90 D HN -0.020 nan 8.370 nan 0.000 0.504 91 E N 2.559 122.763 120.200 0.006 0.000 2.097 91 E HA -0.257 4.093 4.350 0.000 0.000 0.196 91 E C 0.847 177.452 176.600 0.009 0.000 1.000 91 E CA 1.411 57.815 56.400 0.007 0.000 0.804 91 E CB 0.331 30.035 29.700 0.008 0.000 0.740 91 E HN 0.628 nan 8.360 nan 0.000 0.454 92 E N -0.053 120.153 120.200 0.011 0.000 2.112 92 E HA -0.098 4.252 4.350 0.000 0.000 0.190 92 E C 2.285 178.892 176.600 0.012 0.000 0.979 92 E CA 0.510 56.919 56.400 0.015 0.000 0.814 92 E CB 0.078 29.792 29.700 0.023 0.000 0.762 92 E HN 0.319 nan 8.360 nan 0.000 0.460 93 L N 1.090 122.316 121.223 0.005 0.000 2.072 93 L HA -0.138 4.202 4.340 0.000 0.000 0.205 93 L C 2.376 179.247 176.870 0.003 0.000 1.079 93 L CA 0.846 55.686 54.840 -0.000 0.000 0.752 93 L CB -0.346 41.707 42.059 -0.010 0.000 0.906 93 L HN 0.139 nan 8.230 nan 0.000 0.436 94 N N 0.629 119.332 118.700 0.004 0.000 2.149 94 N HA -0.265 4.475 4.740 0.000 0.000 0.188 94 N C 1.773 177.286 175.510 0.006 0.000 1.019 94 N CA 1.554 54.607 53.050 0.005 0.000 0.857 94 N CB 0.013 38.503 38.487 0.005 0.000 0.997 94 N HN 0.151 nan 8.380 nan 0.000 0.426 95 K N -0.638 119.766 120.400 0.007 0.000 2.116 95 K HA -0.016 4.304 4.320 0.000 0.000 0.203 95 K C 1.795 178.401 176.600 0.009 0.000 1.052 95 K CA 0.576 56.868 56.287 0.008 0.000 0.952 95 K CB -0.192 32.314 32.500 0.010 0.000 0.729 95 K HN 0.177 nan 8.250 nan 0.000 0.446 96 L N 0.932 122.161 121.223 0.010 0.000 2.201 96 L HA 0.001 4.341 4.340 0.000 0.000 0.212 96 L C 0.734 177.610 176.870 0.010 0.000 1.105 96 L CA 1.648 56.495 54.840 0.012 0.000 0.775 96 L CB 0.085 42.152 42.059 0.013 0.000 0.913 96 L HN 0.142 nan 8.230 nan 0.000 0.440 97 L N -0.639 120.588 121.223 0.008 0.000 3.141 97 L HA 0.355 4.695 4.340 0.000 0.000 0.263 97 L C 1.586 178.461 176.870 0.007 0.000 1.312 97 L CA 0.163 55.008 54.840 0.007 0.000 1.012 97 L CB 0.033 42.096 42.059 0.006 0.000 1.408 97 L HN 0.163 nan 8.230 nan 0.000 0.559 98 G N -0.143 108.661 108.800 0.007 0.000 2.572 98 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 98 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 98 G C 1.442 176.346 174.900 0.006 0.000 1.133 98 G CA 0.088 45.192 45.100 0.006 0.000 0.791 98 G HN 0.171 nan 8.290 nan 0.000 0.538 99 R N -0.097 120.407 120.500 0.007 0.000 2.432 99 R HA 0.295 4.635 4.340 0.000 0.000 0.260 99 R C -0.166 176.138 176.300 0.007 0.000 0.935 99 R CA -0.175 55.929 56.100 0.007 0.000 1.080 99 R CB 0.277 30.582 30.300 0.008 0.000 1.155 99 R HN 0.216 nan 8.270 nan 0.000 0.531 100 V N 1.056 120.975 119.914 0.007 0.000 2.612 100 V HA 0.376 4.496 4.120 0.000 0.000 0.301 100 V C 0.302 176.399 176.094 0.005 0.000 1.046 100 V CA -0.346 61.959 62.300 0.007 0.000 0.946 100 V CB 2.100 33.929 31.823 0.009 0.000 1.003 100 V HN 0.016 nan 8.190 nan 0.000 0.459 101 T N 5.136 119.693 114.554 0.005 0.000 2.792 101 T HA 0.587 4.937 4.350 0.000 0.000 0.280 101 T C -0.318 174.383 174.700 0.002 0.000 0.990 101 T CA -0.142 61.960 62.100 0.003 0.000 0.960 101 T CB 0.850 69.719 68.868 0.002 0.000 0.939 101 T HN 0.372 nan 8.240 nan 0.000 0.439 102 I N 3.022 123.592 120.570 -0.000 0.000 2.304 102 I HA 0.430 4.600 4.170 0.000 0.000 0.291 102 I C 0.889 177.002 176.117 -0.006 0.000 1.018 102 I CA -0.884 60.415 61.300 -0.002 0.000 1.260 102 I CB 1.043 39.041 38.000 -0.003 0.000 1.390 102 I HN 0.655 nan 8.210 nan 0.000 0.475 103 A N 6.104 128.921 122.820 -0.006 0.000 2.520 103 A HA 0.123 4.444 4.320 0.000 0.000 0.245 103 A C 0.881 178.455 177.584 -0.016 0.000 1.072 103 A CA 0.050 52.081 52.037 -0.009 0.000 0.761 103 A CB 0.233 19.229 19.000 -0.006 0.000 1.004 103 A HN 0.846 nan 8.150 nan 0.000 0.499 104 Q N 0.242 120.030 119.800 -0.019 0.000 2.452 104 Q HA -0.219 4.121 4.340 0.000 0.000 0.248 104 Q C 1.146 177.123 176.000 -0.039 0.000 0.874 104 Q CA 1.448 57.234 55.803 -0.028 0.000 1.208 104 Q CB -2.097 26.622 28.738 -0.032 0.000 1.569 104 Q HN 1.242 nan 8.270 nan 0.000 0.579 105 G N -0.548 108.234 108.800 -0.030 0.000 2.453 105 G HA2 0.297 4.257 3.960 0.000 0.000 0.215 105 G HA3 0.297 4.257 3.960 0.000 0.000 0.215 105 G C 0.931 175.814 174.900 -0.029 0.000 1.147 105 G CA 1.098 46.179 45.100 -0.032 0.000 0.802 105 G HN 0.989 nan 8.290 nan 0.000 0.535 106 G N -1.471 107.316 108.800 -0.022 0.000 2.542 106 G HA2 -0.002 3.958 3.960 0.000 0.000 0.235 106 G HA3 -0.002 3.958 3.960 0.000 0.000 0.235 106 G C -0.616 174.278 174.900 -0.010 0.000 1.286 106 G CA -0.164 44.926 45.100 -0.017 0.000 0.904 106 G HN 1.046 nan 8.290 nan 0.000 0.577 107 V N 0.328 120.238 119.914 -0.007 0.000 3.049 107 V HA 0.583 4.703 4.120 0.000 0.000 0.309 107 V C 0.569 176.663 176.094 -0.000 0.000 1.148 107 V CA -0.830 61.469 62.300 -0.003 0.000 0.990 107 V CB 1.895 33.716 31.823 -0.002 0.000 1.039 107 V HN 0.807 nan 8.190 nan 0.000 0.430 108 L N 4.119 125.344 121.223 0.002 0.000 2.410 108 L HA 0.288 4.628 4.340 0.000 0.000 0.273 108 L C -2.056 174.816 176.870 0.004 0.000 1.152 108 L CA -1.351 53.492 54.840 0.004 0.000 0.855 108 L CB 0.595 42.658 42.059 0.005 0.000 1.129 108 L HN 0.453 nan 8.230 nan 0.000 0.463 109 P HA 0.035 nan 4.420 nan 0.000 0.261 109 P C -0.873 176.429 177.300 0.004 0.000 1.203 109 P CA 0.339 63.442 63.100 0.004 0.000 0.767 109 P CB 0.259 31.963 31.700 0.005 0.000 0.785 110 N N 3.616 122.318 118.700 0.003 0.000 2.655 110 N HA 0.290 5.030 4.740 0.000 0.000 0.277 110 N C -1.641 173.870 175.510 0.002 0.000 1.177 110 N CA -0.300 52.751 53.050 0.003 0.000 0.882 110 N CB 0.670 39.159 38.487 0.003 0.000 1.481 110 N HN 0.139 nan 8.380 nan 0.000 0.547 111 I N 2.186 122.757 120.570 0.002 0.000 2.378 111 I HA 0.290 4.460 4.170 0.000 0.000 0.291 111 I C 0.280 176.398 176.117 0.002 0.000 0.992 111 I CA -0.898 60.403 61.300 0.002 0.000 1.154 111 I CB 1.615 39.616 38.000 0.002 0.000 1.315 111 I HN 0.204 nan 8.210 nan 0.000 0.448 112 Q N 3.625 123.426 119.800 0.002 0.000 2.330 112 Q HA 0.090 4.430 4.340 0.000 0.000 0.279 112 Q C 1.145 177.146 176.000 0.001 0.000 1.024 112 Q CA 0.177 55.981 55.803 0.002 0.000 0.900 112 Q CB 1.018 29.756 28.738 0.001 0.000 1.221 112 Q HN 0.692 nan 8.270 nan 0.000 0.396 113 S N 1.569 117.270 115.700 0.002 0.000 2.374 113 S HA -0.162 4.308 4.470 0.000 0.000 0.227 113 S C 1.815 176.416 174.600 0.001 0.000 1.037 113 S CA 1.575 59.775 58.200 0.001 0.000 1.024 113 S CB -0.341 62.860 63.200 0.001 0.000 0.861 113 S HN 0.679 nan 8.310 nan 0.000 0.456 114 V N 0.101 120.015 119.914 0.001 0.000 3.026 114 V HA 0.020 4.140 4.120 0.000 0.000 0.265 114 V C 1.529 177.624 176.094 0.001 0.000 1.121 114 V CA 1.377 63.678 62.300 0.001 0.000 1.142 114 V CB -0.996 30.828 31.823 0.001 0.000 0.730 114 V HN 0.449 nan 8.190 nan 0.000 0.503 115 L N -0.575 120.649 121.223 0.001 0.000 2.416 115 L HA 0.316 4.656 4.340 0.000 0.000 0.216 115 L C 1.060 177.931 176.870 0.001 0.000 1.098 115 L CA 0.051 54.892 54.840 0.001 0.000 0.840 115 L CB -0.114 41.945 42.059 0.001 0.000 0.981 115 L HN 0.252 nan 8.230 nan 0.000 0.462 116 L N 1.385 122.609 121.223 0.001 0.000 2.453 116 L HA 0.120 4.460 4.340 0.000 0.000 0.272 116 L C -1.742 175.129 176.870 0.001 0.000 1.182 116 L CA -1.711 53.130 54.840 0.001 0.000 0.858 116 L CB -0.406 41.654 42.059 0.001 0.000 1.120 116 L HN -0.138 nan 8.230 nan 0.000 0.474 117 P HA 0.193 nan 4.420 nan 0.000 0.265 117 P C -0.360 176.940 177.300 0.001 0.000 1.187 117 P CA 0.231 63.331 63.100 0.001 0.000 0.766 117 P CB 0.498 32.199 31.700 0.001 0.000 0.820 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543