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 2wdr_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.537 175.510 0.046 0.000 1.280 11 N CA 0.000 53.062 53.050 0.020 0.000 0.885 11 N CB 0.000 38.495 38.487 0.014 0.000 1.341 12 G N -0.493 108.333 108.800 0.042 0.000 2.422 12 G HA2 -0.114 3.847 3.960 0.001 0.000 0.218 12 G HA3 -0.114 3.847 3.960 0.001 0.000 0.218 12 G C 0.950 175.908 174.900 0.097 0.000 1.140 12 G CA 1.145 46.282 45.100 0.061 0.000 0.775 12 G HN 0.335 nan 8.290 nan 0.000 0.545 13 V N 0.025 119.987 119.914 0.081 0.000 2.427 13 V HA -0.174 3.946 4.120 0.001 0.000 0.248 13 V C 2.331 178.542 176.094 0.195 0.000 1.051 13 V CA 1.894 64.252 62.300 0.097 0.000 1.048 13 V CB -0.613 31.234 31.823 0.040 0.000 0.666 13 V HN 0.566 nan 8.190 nan 0.000 0.456 14 H N 0.158 119.256 119.070 0.046 0.000 2.267 14 H HA -0.212 4.344 4.556 0.000 0.000 0.297 14 H C 2.247 177.597 175.328 0.037 0.000 1.080 14 H CA 2.030 58.098 56.048 0.034 0.000 1.278 14 H CB 0.124 29.885 29.762 -0.002 0.000 1.365 14 H HN 0.383 nan 8.280 nan 0.000 0.489 15 D N 0.121 120.512 120.400 -0.016 0.000 2.133 15 D HA -0.197 4.443 4.640 0.001 0.000 0.192 15 D C 2.011 178.296 176.300 -0.025 0.000 1.001 15 D CA 1.183 55.120 54.000 -0.104 0.000 0.844 15 D CB -0.771 39.974 40.800 -0.091 0.000 0.944 15 D HN 0.343 nan 8.370 nan 0.000 0.447 16 F N 0.910 120.828 119.950 -0.054 0.000 2.095 16 F HA -0.172 4.356 4.527 0.001 0.000 0.298 16 F C 2.151 177.934 175.800 -0.027 0.000 1.104 16 F CA 1.350 59.332 58.000 -0.031 0.000 1.232 16 F CB -0.120 38.878 39.000 -0.004 0.000 0.987 16 F HN -0.072 nan 8.300 nan 0.000 0.475 17 I N -0.242 120.427 120.570 0.165 0.000 2.233 17 I HA -0.297 3.874 4.170 0.001 0.000 0.243 17 I C 2.443 178.531 176.117 -0.049 0.000 1.093 17 I CA 1.098 62.440 61.300 0.070 0.000 1.380 17 I CB -0.648 37.438 38.000 0.143 0.000 1.067 17 I HN 0.196 nan 8.210 nan 0.000 0.413 18 L N 0.189 121.352 121.223 -0.100 0.000 2.013 18 L HA -0.251 4.089 4.340 0.001 0.000 0.212 18 L C 2.686 179.509 176.870 -0.079 0.000 1.073 18 L CA 1.312 56.079 54.840 -0.120 0.000 0.753 18 L CB -0.581 41.336 42.059 -0.237 0.000 0.890 18 L HN 0.103 nan 8.230 nan 0.000 0.432 19 V N -0.122 119.711 119.914 -0.135 0.000 2.287 19 V HA -0.332 3.788 4.120 0.001 0.000 0.248 19 V C 2.608 178.683 176.094 -0.031 0.000 1.053 19 V CA 1.964 64.176 62.300 -0.147 0.000 1.027 19 V CB -0.434 31.214 31.823 -0.292 0.000 0.646 19 V HN 0.414 nan 8.190 nan 0.000 0.447 20 R N -0.736 119.684 120.500 -0.132 0.000 2.148 20 R HA 0.023 4.363 4.340 0.001 0.000 0.223 20 R C 2.284 178.578 176.300 -0.010 0.000 1.088 20 R CA 1.149 57.193 56.100 -0.094 0.000 0.985 20 R CB -0.427 29.738 30.300 -0.224 0.000 0.880 20 R HN 0.567 nan 8.270 nan 0.000 0.451 21 A N 0.522 123.340 122.820 -0.003 0.000 1.855 21 A HA -0.165 4.156 4.320 0.001 0.000 0.215 21 A C 2.202 179.816 177.584 0.050 0.000 1.191 21 A CA 1.968 54.019 52.037 0.022 0.000 0.613 21 A CB -1.057 17.953 19.000 0.016 0.000 0.829 21 A HN 0.454 nan 8.150 nan 0.000 0.442 22 T N -1.797 112.805 114.554 0.080 0.000 2.881 22 T HA 0.031 4.381 4.350 0.001 0.000 0.270 22 T C 1.868 176.616 174.700 0.081 0.000 1.068 22 T CA 1.629 63.792 62.100 0.106 0.000 1.131 22 T CB -0.555 68.416 68.868 0.172 0.000 0.871 22 T HN 0.567 nan 8.240 nan 0.000 0.479 23 A N 1.674 124.561 122.820 0.112 0.000 1.902 23 A HA 0.115 4.435 4.320 0.001 0.000 0.217 23 A C 2.381 179.988 177.584 0.038 0.000 1.181 23 A CA 1.353 53.412 52.037 0.036 0.000 0.623 23 A CB -0.777 18.284 19.000 0.102 0.000 0.818 23 A HN 0.605 nan 8.150 nan 0.000 0.443 24 I N -0.589 120.014 120.570 0.054 0.000 2.252 24 I HA -0.190 3.981 4.170 0.001 0.000 0.245 24 I C 2.332 178.505 176.117 0.092 0.000 1.102 24 I CA 0.930 62.268 61.300 0.063 0.000 1.385 24 I CB -0.385 37.647 38.000 0.052 0.000 1.064 24 I HN 0.143 nan 8.210 nan 0.000 0.414 25 V N 1.225 121.194 119.914 0.091 0.000 2.261 25 V HA -0.284 3.836 4.120 0.001 0.000 0.246 25 V C 2.408 178.624 176.094 0.203 0.000 1.047 25 V CA 1.817 64.200 62.300 0.137 0.000 1.015 25 V CB -0.518 31.365 31.823 0.099 0.000 0.642 25 V HN 0.372 nan 8.190 nan 0.000 0.446 26 L N -0.422 120.875 121.223 0.122 0.000 2.191 26 L HA -0.168 4.172 4.340 0.001 0.000 0.212 26 L C 2.555 179.510 176.870 0.142 0.000 1.103 26 L CA 1.696 56.608 54.840 0.119 0.000 0.769 26 L CB -0.827 41.229 42.059 -0.005 0.000 0.908 26 L HN 0.383 nan 8.230 nan 0.000 0.438 27 T N 0.017 114.637 114.554 0.110 0.000 2.867 27 T HA -0.085 4.265 4.350 0.001 0.000 0.268 27 T C 1.967 176.756 174.700 0.148 0.000 1.057 27 T CA 0.923 63.085 62.100 0.103 0.000 1.136 27 T CB -0.040 68.874 68.868 0.077 0.000 0.874 27 T HN 0.205 nan 8.240 nan 0.000 0.466 28 L N -0.463 120.890 121.223 0.217 0.000 2.072 28 L HA -0.041 4.299 4.340 0.001 0.000 0.205 28 L C 2.333 179.407 176.870 0.340 0.000 1.079 28 L CA 1.347 56.376 54.840 0.315 0.000 0.752 28 L CB -0.535 41.754 42.059 0.384 0.000 0.906 28 L HN 0.260 nan 8.230 nan 0.000 0.436 29 Y N 0.835 121.186 120.300 0.084 0.000 2.181 29 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 29 Y C 2.398 178.218 175.900 -0.134 0.000 1.146 29 Y CA 1.501 59.324 58.100 -0.461 0.000 1.164 29 Y CB -0.169 38.063 38.460 -0.380 0.000 0.982 29 Y HN 0.007 nan 8.280 nan 0.000 0.515 30 I N -0.507 120.070 120.570 0.011 0.000 2.226 30 I HA -0.329 3.841 4.170 0.001 0.000 0.245 30 I C 2.330 178.435 176.117 -0.021 0.000 1.100 30 I CA 1.341 62.623 61.300 -0.030 0.000 1.374 30 I CB -0.330 37.694 38.000 0.040 0.000 1.057 30 I HN 0.244 nan 8.210 nan 0.000 0.413 31 I N -0.203 120.396 120.570 0.049 0.000 2.179 31 I HA -0.365 3.806 4.170 0.001 0.000 0.242 31 I C 2.607 178.779 176.117 0.092 0.000 1.088 31 I CA 1.728 63.074 61.300 0.078 0.000 1.357 31 I CB -0.422 37.650 38.000 0.120 0.000 1.051 31 I HN 0.268 nan 8.210 nan 0.000 0.409 32 Y N 0.858 121.138 120.300 -0.034 0.000 2.224 32 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 32 Y C 2.526 178.400 175.900 -0.042 0.000 1.146 32 Y CA 1.592 59.686 58.100 -0.009 0.000 1.182 32 Y CB 0.011 38.481 38.460 0.016 0.000 0.983 32 Y HN 0.019 nan 8.280 nan 0.000 0.524 33 M N -0.959 118.528 119.600 -0.188 0.000 2.200 33 M HA -0.117 4.363 4.480 0.001 0.000 0.265 33 M C 2.130 178.484 176.300 0.090 0.000 1.066 33 M CA 0.936 56.150 55.300 -0.144 0.000 1.127 33 M CB -1.008 31.456 32.600 -0.226 0.000 1.379 33 M HN 0.235 nan 8.290 nan 0.000 0.420 34 V N 0.284 120.214 119.914 0.026 0.000 2.515 34 V HA -0.137 3.984 4.120 0.001 0.000 0.250 34 V C 2.581 178.704 176.094 0.048 0.000 1.058 34 V CA 1.823 64.155 62.300 0.054 0.000 1.064 34 V CB -1.448 30.374 31.823 -0.001 0.000 0.675 34 V HN 0.544 nan 8.190 nan 0.000 0.461 35 G N -0.251 108.547 108.800 -0.004 0.000 2.459 35 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 35 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 35 G C 1.534 176.382 174.900 -0.087 0.000 1.183 35 G CA 1.224 46.300 45.100 -0.041 0.000 0.776 35 G HN 0.514 nan 8.290 nan 0.000 0.552 36 F N 0.840 120.604 119.950 -0.311 0.000 2.046 36 F HA -0.030 4.497 4.527 0.000 0.000 0.297 36 F C 2.390 177.986 175.800 -0.339 0.000 1.123 36 F CA 1.651 59.370 58.000 -0.470 0.000 1.199 36 F CB -0.467 37.941 39.000 -0.988 0.000 0.972 36 F HN 0.110 nan 8.300 nan 0.000 0.474 37 F N 0.888 120.639 119.950 -0.330 0.000 2.091 37 F HA -0.202 4.326 4.527 0.001 0.000 0.299 37 F C 2.642 178.246 175.800 -0.325 0.000 1.103 37 F CA 1.737 59.532 58.000 -0.341 0.000 1.228 37 F CB -1.220 37.740 39.000 -0.068 0.000 0.984 37 F HN 0.113 nan 8.300 nan 0.000 0.477 38 A N -1.033 121.766 122.820 -0.035 0.000 2.125 38 A HA -0.081 4.239 4.320 0.001 0.000 0.219 38 A C 1.076 178.579 177.584 -0.134 0.000 1.156 38 A CA 1.674 53.672 52.037 -0.065 0.000 0.671 38 A CB -1.093 17.884 19.000 -0.037 0.000 0.794 38 A HN 0.331 nan 8.150 nan 0.000 0.459 39 T N -3.464 110.951 114.554 -0.231 0.000 3.428 39 T HA 0.506 4.857 4.350 0.001 0.000 0.301 39 T C 0.104 174.593 174.700 -0.352 0.000 1.323 39 T CA 0.302 62.264 62.100 -0.229 0.000 1.647 39 T CB 0.338 69.112 68.868 -0.158 0.000 0.871 39 T HN 0.571 nan 8.240 nan 0.000 0.627 40 S N 0.080 115.541 115.700 -0.398 0.000 2.590 40 S HA 0.582 5.052 4.470 0.001 0.000 0.281 40 S C 1.550 175.986 174.600 -0.273 0.000 1.068 40 S CA 0.682 58.612 58.200 -0.449 0.000 1.193 40 S CB -0.189 62.459 63.200 -0.919 0.000 1.040 40 S HN 1.767 nan 8.310 nan 0.000 0.544 41 G N 2.725 111.388 108.800 -0.228 0.000 2.561 41 G HA2 -0.274 3.687 3.960 0.001 0.000 0.289 41 G HA3 -0.274 3.687 3.960 0.001 0.000 0.289 41 G C -0.455 174.375 174.900 -0.117 0.000 1.169 41 G CA 0.219 45.236 45.100 -0.138 0.000 0.980 41 G HN 0.574 nan 8.290 nan 0.000 0.550 42 E N 1.505 121.658 120.200 -0.077 0.000 2.672 42 E HA 0.061 4.411 4.350 0.001 0.000 0.234 42 E C 0.650 177.225 176.600 -0.041 0.000 1.162 42 E CA 0.330 56.701 56.400 -0.047 0.000 0.952 42 E CB -0.276 29.410 29.700 -0.025 0.000 0.987 42 E HN 0.412 nan 8.360 nan 0.000 0.507 43 L N 4.111 125.306 121.223 -0.047 0.000 2.437 43 L HA 0.010 4.350 4.340 0.001 0.000 0.243 43 L C 1.067 177.956 176.870 0.032 0.000 1.346 43 L CA -0.261 54.563 54.840 -0.026 0.000 1.233 43 L CB -0.696 41.309 42.059 -0.090 0.000 1.436 43 L HN 0.325 nan 8.230 nan 0.000 0.416 44 T N -3.740 110.858 114.554 0.073 0.000 2.898 44 T HA -0.069 4.281 4.350 0.001 0.000 0.301 44 T C 0.970 175.789 174.700 0.197 0.000 1.049 44 T CA -0.371 61.800 62.100 0.118 0.000 1.095 44 T CB 0.771 69.703 68.868 0.106 0.000 0.976 44 T HN 0.383 nan 8.240 nan 0.000 0.539 45 Y N 0.606 120.974 120.300 0.113 0.000 2.465 45 Y HA -0.107 4.443 4.550 0.001 0.000 0.289 45 Y C 2.247 178.273 175.900 0.210 0.000 1.150 45 Y CA 1.872 60.075 58.100 0.171 0.000 1.293 45 Y CB -0.067 38.463 38.460 0.116 0.000 0.977 45 Y HN 0.915 nan 8.280 nan 0.000 0.556 46 E N -0.402 119.860 120.200 0.103 0.000 2.166 46 E HA -0.088 4.262 4.350 0.001 0.000 0.192 46 E C 2.084 178.705 176.600 0.036 0.000 0.967 46 E CA 1.077 57.491 56.400 0.024 0.000 0.840 46 E CB 0.012 29.783 29.700 0.118 0.000 0.795 46 E HN 0.420 nan 8.360 nan 0.000 0.470 47 V N -0.979 119.002 119.914 0.112 0.000 2.871 47 V HA -0.060 4.060 4.120 0.001 0.000 0.256 47 V C 2.032 178.282 176.094 0.260 0.000 1.082 47 V CA 0.875 63.268 62.300 0.155 0.000 1.105 47 V CB -0.954 30.953 31.823 0.140 0.000 0.713 47 V HN 0.416 nan 8.190 nan 0.000 0.473 48 W N 0.576 121.903 121.300 0.044 0.000 2.408 48 W HA -0.041 4.620 4.660 0.000 0.000 0.311 48 W C 2.290 178.859 176.519 0.083 0.000 1.190 48 W CA 1.534 58.926 57.345 0.078 0.000 1.321 48 W CB 0.076 29.559 29.460 0.037 0.000 1.143 48 W HN 0.298 nan 8.180 nan 0.000 0.501 49 I N 1.220 121.714 120.570 -0.126 0.000 2.493 49 I HA -0.154 4.016 4.170 0.001 0.000 0.254 49 I C 2.422 178.458 176.117 -0.135 0.000 1.160 49 I CA 1.691 62.836 61.300 -0.258 0.000 1.445 49 I CB -0.756 36.982 38.000 -0.437 0.000 1.086 49 I HN 0.012 nan 8.210 nan 0.000 0.433 50 G N 0.453 109.214 108.800 -0.064 0.000 2.404 50 G HA2 -0.340 3.620 3.960 0.001 0.000 0.215 50 G HA3 -0.340 3.620 3.960 0.001 0.000 0.215 50 G C 1.522 176.398 174.900 -0.040 0.000 1.174 50 G CA 0.671 45.756 45.100 -0.025 0.000 0.780 50 G HN 0.437 nan 8.290 nan 0.000 0.537 51 F N 0.807 120.624 119.950 -0.221 0.000 2.095 51 F HA 0.014 4.541 4.527 0.000 0.000 0.298 51 F C 1.916 177.417 175.800 -0.497 0.000 1.104 51 F CA 1.159 58.912 58.000 -0.413 0.000 1.232 51 F CB -0.217 38.316 39.000 -0.778 0.000 0.987 51 F HN 0.101 nan 8.300 nan 0.000 0.475 52 F N -0.171 119.469 119.950 -0.517 0.000 2.811 52 F HA 0.219 4.746 4.527 0.000 0.000 0.301 52 F C 2.118 177.709 175.800 -0.349 0.000 1.151 52 F CA 0.545 58.221 58.000 -0.539 0.000 1.412 52 F CB -0.604 38.065 39.000 -0.553 0.000 1.113 52 F HN 0.083 nan 8.300 nan 0.000 0.579 53 A N -1.218 121.516 122.820 -0.142 0.000 2.030 53 A HA 0.013 4.334 4.320 0.001 0.000 0.215 53 A C 1.492 179.007 177.584 -0.114 0.000 1.164 53 A CA 0.282 52.261 52.037 -0.097 0.000 0.697 53 A CB -0.512 18.447 19.000 -0.068 0.000 0.827 53 A HN 0.132 nan 8.150 nan 0.000 0.457 54 S N 0.041 115.637 115.700 -0.172 0.000 2.546 54 S HA 0.290 4.761 4.470 0.001 0.000 0.290 54 S C 1.439 175.978 174.600 -0.101 0.000 1.290 54 S CA 0.195 58.316 58.200 -0.131 0.000 1.069 54 S CB 0.786 63.884 63.200 -0.171 0.000 0.846 54 S HN 0.810 nan 8.310 nan 0.000 0.495 55 A N 5.624 128.421 122.820 -0.038 0.000 1.908 55 A HA -0.061 4.259 4.320 0.001 0.000 0.218 55 A C 1.799 179.365 177.584 -0.030 0.000 1.181 55 A CA 1.744 53.761 52.037 -0.034 0.000 0.627 55 A CB -1.018 17.975 19.000 -0.011 0.000 0.818 55 A HN 0.975 nan 8.150 nan 0.000 0.445 56 F N 1.097 120.975 119.950 -0.120 0.000 2.095 56 F HA -0.193 4.335 4.527 0.000 0.000 0.298 56 F C 2.592 178.311 175.800 -0.135 0.000 1.104 56 F CA 2.381 60.310 58.000 -0.119 0.000 1.232 56 F CB -0.431 38.522 39.000 -0.078 0.000 0.987 56 F HN 0.216 nan 8.300 nan 0.000 0.475 57 T N 0.168 114.711 114.554 -0.020 0.000 2.777 57 T HA -0.160 4.191 4.350 0.001 0.000 0.266 57 T C 1.925 176.515 174.700 -0.183 0.000 1.040 57 T CA 1.428 63.389 62.100 -0.233 0.000 1.141 57 T CB -0.182 68.157 68.868 -0.881 0.000 0.868 57 T HN 0.202 nan 8.240 nan 0.000 0.444 58 K N 0.466 120.768 120.400 -0.164 0.000 2.009 58 K HA -0.072 4.249 4.320 0.001 0.000 0.210 58 K C 2.327 178.848 176.600 -0.133 0.000 1.049 58 K CA 1.143 57.359 56.287 -0.118 0.000 0.929 58 K CB -0.501 31.932 32.500 -0.112 0.000 0.714 58 K HN 0.116 nan 8.250 nan 0.000 0.440 59 V N 0.990 120.807 119.914 -0.161 0.000 2.270 59 V HA -0.231 3.890 4.120 0.001 0.000 0.245 59 V C 1.937 177.941 176.094 -0.151 0.000 1.043 59 V CA 1.630 63.819 62.300 -0.185 0.000 1.014 59 V CB -0.450 31.230 31.823 -0.238 0.000 0.645 59 V HN 0.292 nan 8.190 nan 0.000 0.447 60 F N 0.585 120.299 119.950 -0.393 0.000 2.154 60 F HA -0.288 4.239 4.527 0.000 0.000 0.301 60 F C 2.484 178.138 175.800 -0.243 0.000 1.087 60 F CA 1.827 59.620 58.000 -0.345 0.000 1.274 60 F CB 0.036 38.759 39.000 -0.461 0.000 1.009 60 F HN 0.178 nan 8.300 nan 0.000 0.485 61 T N 0.958 115.548 114.554 0.059 0.000 2.770 61 T HA -0.139 4.211 4.350 0.001 0.000 0.263 61 T C 1.914 176.487 174.700 -0.211 0.000 1.039 61 T CA 1.263 63.285 62.100 -0.131 0.000 1.142 61 T CB -0.357 68.567 68.868 0.093 0.000 0.868 61 T HN 0.184 nan 8.240 nan 0.000 0.435 62 L N 0.551 121.678 121.223 -0.159 0.000 2.046 62 L HA -0.043 4.297 4.340 0.001 0.000 0.208 62 L C 2.411 179.304 176.870 0.038 0.000 1.077 62 L CA 0.763 55.501 54.840 -0.170 0.000 0.747 62 L CB -0.518 41.353 42.059 -0.313 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 L N 0.124 121.369 121.223 0.036 0.000 2.043 63 L HA -0.223 4.117 4.340 0.001 0.000 0.212 63 L C 2.562 179.471 176.870 0.064 0.000 1.075 63 L CA 2.069 56.961 54.840 0.087 0.000 0.752 63 L CB -0.570 41.476 42.059 -0.023 0.000 0.891 63 L HN 0.175 nan 8.230 nan 0.000 0.432 64 A N -0.917 121.829 122.820 -0.123 0.000 1.930 64 A HA -0.105 4.216 4.320 0.001 0.000 0.217 64 A C 2.235 179.732 177.584 -0.145 0.000 1.175 64 A CA 1.704 53.574 52.037 -0.277 0.000 0.627 64 A CB -0.757 17.625 19.000 -1.029 0.000 0.815 64 A HN 0.495 nan 8.150 nan 0.000 0.443 65 L N -2.083 119.062 121.223 -0.131 0.000 2.056 65 L HA -0.122 4.219 4.340 0.001 0.000 0.207 65 L C 2.390 179.241 176.870 -0.032 0.000 1.078 65 L CA 1.116 55.903 54.840 -0.088 0.000 0.749 65 L CB -0.464 41.507 42.059 -0.148 0.000 0.901 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 F N -0.158 119.803 119.950 0.017 0.000 2.095 66 F HA -0.255 4.272 4.527 0.000 0.000 0.298 66 F C 2.759 178.592 175.800 0.054 0.000 1.104 66 F CA 1.706 59.735 58.000 0.049 0.000 1.232 66 F CB -0.721 38.301 39.000 0.037 0.000 0.987 66 F HN -0.033 nan 8.300 nan 0.000 0.475 67 S N 0.485 116.321 115.700 0.225 0.000 2.374 67 S HA -0.216 4.254 4.470 0.001 0.000 0.227 67 S C 2.136 176.831 174.600 0.159 0.000 1.037 67 S CA 1.576 59.868 58.200 0.154 0.000 1.024 67 S CB -0.616 62.638 63.200 0.090 0.000 0.861 67 S HN 0.296 nan 8.310 nan 0.000 0.456 68 I N 0.952 121.598 120.570 0.127 0.000 2.179 68 I HA -0.182 3.988 4.170 0.001 0.000 0.242 68 I C 2.352 178.595 176.117 0.210 0.000 1.088 68 I CA 0.748 62.145 61.300 0.161 0.000 1.357 68 I CB -0.467 37.620 38.000 0.146 0.000 1.051 68 I HN 0.229 nan 8.210 nan 0.000 0.409 69 L N 1.265 122.593 121.223 0.175 0.000 2.010 69 L HA -0.274 4.066 4.340 0.001 0.000 0.219 69 L C 2.327 179.336 176.870 0.231 0.000 1.077 69 L CA 2.137 57.075 54.840 0.164 0.000 0.773 69 L CB -0.498 41.632 42.059 0.118 0.000 0.892 69 L HN 0.136 nan 8.230 nan 0.000 0.436 70 I N -1.781 118.928 120.570 0.233 0.000 2.162 70 I HA -0.289 3.881 4.170 0.001 0.000 0.238 70 I C 2.525 178.770 176.117 0.214 0.000 1.076 70 I CA 1.547 62.983 61.300 0.226 0.000 1.353 70 I CB -0.618 37.480 38.000 0.163 0.000 1.063 70 I HN 0.425 nan 8.210 nan 0.000 0.408 71 H N 1.105 120.237 119.070 0.104 0.000 2.289 71 H HA -0.222 4.335 4.556 0.000 0.000 0.296 71 H C 2.205 177.587 175.328 0.089 0.000 1.091 71 H CA 2.241 58.330 56.048 0.068 0.000 1.274 71 H CB -0.005 29.793 29.762 0.061 0.000 1.364 71 H HN 0.327 nan 8.280 nan 0.000 0.490 72 A N 1.102 124.119 122.820 0.328 0.000 1.933 72 A HA -0.186 4.135 4.320 0.001 0.000 0.218 72 A C 2.460 180.193 177.584 0.248 0.000 1.175 72 A CA 1.312 53.513 52.037 0.274 0.000 0.628 72 A CB -1.429 17.735 19.000 0.273 0.000 0.814 72 A HN 0.858 nan 8.150 nan 0.000 0.444 73 W N 0.690 122.031 121.300 0.069 0.000 2.380 73 W HA -0.195 4.466 4.660 0.001 0.000 0.317 73 W C 1.733 178.293 176.519 0.069 0.000 1.196 73 W CA 1.579 58.957 57.345 0.055 0.000 1.307 73 W CB -0.331 29.144 29.460 0.024 0.000 1.157 73 W HN 0.299 nan 8.180 nan 0.000 0.483 74 I N 1.657 122.018 120.570 -0.349 0.000 2.113 74 I HA -0.321 3.849 4.170 0.001 0.000 0.242 74 I C 2.729 178.700 176.117 -0.243 0.000 1.064 74 I CA 2.036 63.067 61.300 -0.449 0.000 1.320 74 I CB -1.365 36.462 38.000 -0.288 0.000 1.028 74 I HN 0.149 nan 8.210 nan 0.000 0.406 75 G N 0.479 109.179 108.800 -0.167 0.000 2.421 75 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 75 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 75 G C 1.609 176.488 174.900 -0.034 0.000 1.171 75 G CA 0.445 45.485 45.100 -0.100 0.000 0.775 75 G HN 0.127 nan 8.290 nan 0.000 0.543 76 M N -0.743 118.864 119.600 0.011 0.000 2.213 76 M HA 0.007 4.488 4.480 0.001 0.000 0.263 76 M C 2.142 178.433 176.300 -0.015 0.000 1.062 76 M CA 0.481 55.813 55.300 0.052 0.000 1.105 76 M CB -1.039 31.660 32.600 0.164 0.000 1.385 76 M HN 0.578 nan 8.290 nan 0.000 0.417 77 W N 1.986 123.054 121.300 -0.387 0.000 2.355 77 W HA -0.217 4.444 4.660 0.000 0.000 0.309 77 W C 2.307 178.657 176.519 -0.282 0.000 1.206 77 W CA 1.715 58.770 57.345 -0.483 0.000 1.284 77 W CB -0.339 28.559 29.460 -0.937 0.000 1.145 77 W HN 0.312 nan 8.180 nan 0.000 0.502 78 Q N -0.188 119.541 119.800 -0.118 0.000 2.061 78 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 78 Q C 2.106 177.895 176.000 -0.352 0.000 0.984 78 Q CA 2.453 58.097 55.803 -0.265 0.000 0.846 78 Q CB -0.963 27.736 28.738 -0.065 0.000 0.902 78 Q HN 0.254 nan 8.270 nan 0.000 0.421 79 V N 1.458 121.250 119.914 -0.205 0.000 2.255 79 V HA -0.285 3.835 4.120 0.001 0.000 0.247 79 V C 2.305 178.261 176.094 -0.229 0.000 1.051 79 V CA 1.776 63.980 62.300 -0.160 0.000 1.018 79 V CB -0.722 31.127 31.823 0.043 0.000 0.641 79 V HN 0.331 nan 8.190 nan 0.000 0.445 80 L N 0.760 121.870 121.223 -0.189 0.000 2.079 80 L HA -0.183 4.158 4.340 0.001 0.000 0.210 80 L C 2.596 179.285 176.870 -0.301 0.000 1.081 80 L CA 2.137 56.878 54.840 -0.165 0.000 0.752 80 L CB -1.039 40.946 42.059 -0.123 0.000 0.896 80 L HN 0.610 nan 8.230 nan 0.000 0.433 81 T N -5.379 108.856 114.554 -0.532 0.000 3.148 81 T HA -0.033 4.317 4.350 0.001 0.000 0.253 81 T C 1.178 175.608 174.700 -0.449 0.000 1.134 81 T CA 0.448 62.214 62.100 -0.556 0.000 1.051 81 T CB -0.073 68.234 68.868 -0.935 0.000 0.959 81 T HN 0.166 nan 8.240 nan 0.000 0.525 82 D N 0.301 120.385 120.400 -0.528 0.000 2.259 82 D HA 0.128 4.768 4.640 0.001 0.000 0.216 82 D C 1.165 177.177 176.300 -0.479 0.000 0.961 82 D CA 0.876 54.505 54.000 -0.618 0.000 0.878 82 D CB 0.013 40.194 40.800 -1.031 0.000 1.009 82 D HN 0.475 nan 8.370 nan 0.000 0.490 83 Y N 0.065 120.304 120.300 -0.101 0.000 2.500 83 Y HA 0.209 4.759 4.550 0.000 0.000 0.284 83 Y C 1.030 176.894 175.900 -0.061 0.000 1.118 83 Y CA -0.151 57.908 58.100 -0.068 0.000 1.241 83 Y CB -0.037 38.391 38.460 -0.054 0.000 1.171 83 Y HN -0.306 nan 8.280 nan 0.000 0.540 84 V N 3.008 122.957 119.914 0.058 0.000 2.299 84 V HA 0.134 4.255 4.120 0.001 0.000 0.255 84 V C 0.835 176.920 176.094 -0.014 0.000 1.100 84 V CA -0.604 61.711 62.300 0.025 0.000 0.938 84 V CB 0.561 32.396 31.823 0.021 0.000 1.139 84 V HN 0.161 nan 8.190 nan 0.000 0.490 85 K N 3.987 124.385 120.400 -0.004 0.000 1.991 85 K HA 0.095 4.416 4.320 0.001 0.000 0.207 85 K C -1.099 175.496 176.600 -0.008 0.000 1.045 85 K CA 0.589 56.866 56.287 -0.016 0.000 0.937 85 K CB -1.236 31.259 32.500 -0.009 0.000 0.720 85 K HN 0.494 nan 8.250 nan 0.000 0.438 86 P HA -0.066 nan 4.420 nan 0.000 0.260 86 P C 0.781 178.088 177.300 0.012 0.000 1.185 86 P CA 0.108 63.212 63.100 0.007 0.000 0.763 86 P CB 0.343 32.049 31.700 0.011 0.000 0.776 87 L N 4.810 126.042 121.223 0.015 0.000 2.012 87 L HA -0.207 4.133 4.340 0.001 0.000 0.210 87 L C 2.142 179.030 176.870 0.030 0.000 1.073 87 L CA 2.479 57.334 54.840 0.024 0.000 0.748 87 L CB -1.308 40.767 42.059 0.026 0.000 0.891 87 L HN 0.452 nan 8.230 nan 0.000 0.431 88 A N -0.336 122.500 122.820 0.025 0.000 1.842 88 A HA -0.268 4.052 4.320 0.001 0.000 0.217 88 A C 2.263 179.865 177.584 0.029 0.000 1.206 88 A CA 2.218 54.270 52.037 0.026 0.000 0.630 88 A CB -1.396 17.616 19.000 0.020 0.000 0.839 88 A HN 0.524 nan 8.150 nan 0.000 0.447 89 L N -0.202 121.036 121.223 0.025 0.000 2.081 89 L HA -0.203 4.138 4.340 0.001 0.000 0.212 89 L C 2.404 179.296 176.870 0.036 0.000 1.080 89 L CA 2.652 57.508 54.840 0.027 0.000 0.754 89 L CB -0.658 41.414 42.059 0.022 0.000 0.893 89 L HN 0.482 nan 8.230 nan 0.000 0.433 90 R N -0.858 119.664 120.500 0.037 0.000 2.066 90 R HA -0.080 4.260 4.340 0.001 0.000 0.232 90 R C 2.357 178.704 176.300 0.080 0.000 1.131 90 R CA 1.643 57.771 56.100 0.047 0.000 0.955 90 R CB -0.315 30.000 30.300 0.025 0.000 0.851 90 R HN 0.451 nan 8.270 nan 0.000 0.432 91 L N 0.273 121.544 121.223 0.079 0.000 2.042 91 L HA -0.255 4.085 4.340 0.001 0.000 0.210 91 L C 2.563 179.478 176.870 0.074 0.000 1.076 91 L CA 1.103 55.999 54.840 0.094 0.000 0.749 91 L CB -0.406 41.698 42.059 0.074 0.000 0.893 91 L HN 0.310 nan 8.230 nan 0.000 0.432 92 M N -0.476 119.156 119.600 0.053 0.000 2.080 92 M HA -0.199 4.281 4.480 0.001 0.000 0.260 92 M C 2.357 178.684 176.300 0.046 0.000 1.068 92 M CA 1.798 57.122 55.300 0.039 0.000 1.109 92 M CB -1.086 31.531 32.600 0.029 0.000 1.342 92 M HN 0.222 nan 8.290 nan 0.000 0.405 93 L N -0.623 120.637 121.223 0.062 0.000 2.093 93 L HA -0.233 4.108 4.340 0.001 0.000 0.208 93 L C 2.536 179.471 176.870 0.109 0.000 1.085 93 L CA 1.141 56.025 54.840 0.073 0.000 0.755 93 L CB -0.532 41.572 42.059 0.075 0.000 0.904 93 L HN 0.379 nan 8.230 nan 0.000 0.435 94 Q N -0.631 119.262 119.800 0.155 0.000 2.124 94 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 94 Q C 2.192 178.230 176.000 0.063 0.000 0.977 94 Q CA 1.277 57.223 55.803 0.237 0.000 0.850 94 Q CB -0.187 28.781 28.738 0.383 0.000 0.901 94 Q HN 0.310 nan 8.270 nan 0.000 0.429 95 L N 0.071 121.309 121.223 0.025 0.000 1.989 95 L HA -0.190 4.150 4.340 0.001 0.000 0.211 95 L C 2.081 178.920 176.870 -0.052 0.000 1.071 95 L CA 1.587 56.405 54.840 -0.038 0.000 0.749 95 L CB -0.714 41.335 42.059 -0.017 0.000 0.890 95 L HN 0.016 nan 8.230 nan 0.000 0.431 96 V N 0.100 120.003 119.914 -0.017 0.000 2.219 96 V HA -0.372 3.749 4.120 0.001 0.000 0.248 96 V C 2.535 178.601 176.094 -0.047 0.000 1.053 96 V CA 2.457 64.741 62.300 -0.026 0.000 1.009 96 V CB -0.591 31.232 31.823 -0.000 0.000 0.636 96 V HN 0.459 nan 8.190 nan 0.000 0.445 97 I N -0.308 120.262 120.570 0.001 0.000 2.185 97 I HA -0.279 3.891 4.170 0.001 0.000 0.246 97 I C 2.326 178.397 176.117 -0.077 0.000 1.088 97 I CA 1.543 62.852 61.300 0.015 0.000 1.347 97 I CB -0.493 37.609 38.000 0.169 0.000 1.041 97 I HN 0.191 nan 8.210 nan 0.000 0.415 98 V N 0.120 119.938 119.914 -0.161 0.000 2.283 98 V HA -0.188 3.932 4.120 0.001 0.000 0.243 98 V C 2.415 178.370 176.094 -0.232 0.000 1.039 98 V CA 1.336 63.451 62.300 -0.309 0.000 1.016 98 V CB -0.259 31.245 31.823 -0.532 0.000 0.650 98 V HN 0.206 nan 8.190 nan 0.000 0.449 99 V N 0.651 120.458 119.914 -0.179 0.000 2.324 99 V HA -0.313 3.807 4.120 0.001 0.000 0.250 99 V C 2.747 178.743 176.094 -0.163 0.000 1.060 99 V CA 2.125 64.340 62.300 -0.141 0.000 1.042 99 V CB -1.295 30.469 31.823 -0.098 0.000 0.650 99 V HN 0.559 nan 8.190 nan 0.000 0.450 100 A N -0.281 122.417 122.820 -0.202 0.000 1.865 100 A HA -0.226 4.095 4.320 0.001 0.000 0.217 100 A C 2.251 179.473 177.584 -0.604 0.000 1.191 100 A CA 2.171 54.009 52.037 -0.332 0.000 0.623 100 A CB -0.643 18.165 19.000 -0.320 0.000 0.826 100 A HN 0.491 nan 8.150 nan 0.000 0.444 101 L N -0.559 120.364 121.223 -0.500 0.000 2.046 101 L HA -0.177 4.164 4.340 0.001 0.000 0.208 101 L C 2.541 179.302 176.870 -0.180 0.000 1.077 101 L CA 1.196 55.788 54.840 -0.413 0.000 0.747 101 L CB -0.348 41.609 42.059 -0.170 0.000 0.896 101 L HN 0.281 nan 8.230 nan 0.000 0.432 102 V N -1.312 118.511 119.914 -0.152 0.000 2.427 102 V HA -0.225 3.895 4.120 0.001 0.000 0.248 102 V C 2.361 178.444 176.094 -0.018 0.000 1.051 102 V CA 1.232 63.483 62.300 -0.082 0.000 1.048 102 V CB -0.139 31.627 31.823 -0.094 0.000 0.666 102 V HN 0.180 nan 8.190 nan 0.000 0.456 103 V N -0.792 119.112 119.914 -0.018 0.000 2.255 103 V HA -0.301 3.820 4.120 0.001 0.000 0.247 103 V C 2.308 178.551 176.094 0.250 0.000 1.051 103 V CA 2.214 64.565 62.300 0.084 0.000 1.018 103 V CB -0.812 31.044 31.823 0.055 0.000 0.641 103 V HN 0.460 nan 8.190 nan 0.000 0.445 104 Y N 0.104 120.430 120.300 0.043 0.000 2.062 104 Y HA -0.290 4.261 4.550 0.000 0.000 0.273 104 Y C 2.561 178.495 175.900 0.057 0.000 1.206 104 Y CA 1.654 59.795 58.100 0.069 0.000 1.125 104 Y CB -1.425 37.055 38.460 0.034 0.000 0.951 104 Y HN 0.092 nan 8.280 nan 0.000 0.501 105 V N -0.167 119.843 119.914 0.161 0.000 2.379 105 V HA -0.252 3.869 4.120 0.001 0.000 0.245 105 V C 2.369 178.539 176.094 0.126 0.000 1.044 105 V CA 1.560 63.861 62.300 0.002 0.000 1.036 105 V CB -0.576 31.111 31.823 -0.228 0.000 0.664 105 V HN 0.320 nan 8.190 nan 0.000 0.453 106 I N -0.951 119.697 120.570 0.130 0.000 2.202 106 I HA -0.249 3.922 4.170 0.001 0.000 0.242 106 I C 2.451 178.694 176.117 0.209 0.000 1.091 106 I CA 1.887 63.275 61.300 0.148 0.000 1.368 106 I CB -0.472 37.568 38.000 0.067 0.000 1.058 106 I HN 0.357 nan 8.210 nan 0.000 0.410 107 Y N 2.002 122.357 120.300 0.092 0.000 2.274 107 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 107 Y C 2.307 178.244 175.900 0.061 0.000 1.145 107 Y CA 1.320 59.465 58.100 0.074 0.000 1.203 107 Y CB -0.663 37.839 38.460 0.069 0.000 0.984 107 Y HN 0.065 nan 8.280 nan 0.000 0.533 108 G N -1.034 107.770 108.800 0.006 0.000 2.402 108 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 108 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 108 G C 1.594 176.422 174.900 -0.121 0.000 1.162 108 G CA 0.579 45.607 45.100 -0.119 0.000 0.777 108 G HN 0.456 nan 8.290 nan 0.000 0.539 109 F N 0.296 120.181 119.950 -0.108 0.000 2.269 109 F HA -0.059 4.468 4.527 0.000 0.000 0.301 109 F C 2.699 178.443 175.800 -0.094 0.000 1.082 109 F CA 0.702 58.656 58.000 -0.078 0.000 1.360 109 F CB 0.214 39.185 39.000 -0.049 0.000 1.041 109 F HN 0.006 nan 8.300 nan 0.000 0.512 110 V N -1.527 118.419 119.914 0.053 0.000 2.446 110 V HA -0.177 3.943 4.120 0.001 0.000 0.244 110 V C 2.098 178.108 176.094 -0.141 0.000 1.039 110 V CA 1.068 63.349 62.300 -0.032 0.000 1.045 110 V CB -0.058 31.746 31.823 -0.033 0.000 0.681 110 V HN 0.065 nan 8.190 nan 0.000 0.459 111 V N 0.694 120.422 119.914 -0.308 0.000 2.261 111 V HA -0.196 3.924 4.120 0.001 0.000 0.246 111 V C 2.525 178.507 176.094 -0.187 0.000 1.047 111 V CA 2.421 64.535 62.300 -0.310 0.000 1.015 111 V CB -0.273 31.274 31.823 -0.460 0.000 0.642 111 V HN 0.547 nan 8.190 nan 0.000 0.446 112 V N -2.785 117.029 119.914 -0.165 0.000 2.535 112 V HA -0.081 4.039 4.120 0.001 0.000 0.246 112 V C 2.528 178.575 176.094 -0.079 0.000 1.045 112 V CA 1.907 64.139 62.300 -0.115 0.000 1.058 112 V CB -1.590 30.176 31.823 -0.095 0.000 0.689 112 V HN 0.604 nan 8.190 nan 0.000 0.461 113 W N 1.094 122.358 121.300 -0.061 0.000 2.350 113 W HA 0.189 4.849 4.660 0.001 0.000 0.289 113 W C 2.059 178.573 176.519 -0.010 0.000 1.215 113 W CA 0.796 58.135 57.345 -0.010 0.000 1.236 113 W CB -1.138 28.363 29.460 0.068 0.000 1.130 113 W HN 0.623 nan 8.180 nan 0.000 0.541 114 G N 0.123 108.909 108.800 -0.024 0.000 3.882 114 G HA2 0.418 4.379 3.960 0.001 0.000 0.283 114 G HA3 0.418 4.379 3.960 0.001 0.000 0.283 114 G C -0.393 174.495 174.900 -0.021 0.000 1.283 114 G CA 0.535 45.626 45.100 -0.015 0.000 1.402 114 G HN 0.372 nan 8.290 nan 0.000 0.618 115 V N 0.000 119.898 119.914 -0.027 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 115 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556