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 2zex_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHMVNMVSNP GFEDGLDSWQ DWQQDMSAVP EAAHNGALGL KIGGGKAAGG DATA SEQUENCE GQDIPLKPNT TYILGAWAKF DSKPAGTFDV VVQYHLKDAN NTYVQHILNF DATA SEQUENCE NETDWTYKQL LFTTPDVFGS TPQLALWKGD TSKANLYVDD VYLVE 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 0.000 177.503 177.584 -0.135 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 H N 1.092 120.169 119.070 0.011 0.000 2.597 2 H HA 0.593 5.146 4.556 -0.006 0.000 0.303 2 H C 0.027 175.371 175.328 0.027 0.000 1.057 2 H CA 0.081 56.142 56.048 0.023 0.000 1.261 2 H CB 0.963 30.740 29.762 0.026 0.000 1.397 2 H HN 0.597 nan 8.280 nan 0.000 0.461 3 M N 3.201 122.863 119.600 0.103 0.000 2.209 3 M HA 0.335 4.808 4.480 -0.010 0.000 0.355 3 M C 0.210 176.580 176.300 0.118 0.000 1.171 3 M CA -1.023 54.327 55.300 0.083 0.000 1.069 3 M CB 1.313 33.938 32.600 0.043 0.000 1.622 3 M HN 0.492 nan 8.290 nan 0.000 0.459 4 V N 3.722 123.698 119.914 0.102 0.000 2.529 4 V HA 0.033 4.146 4.120 -0.010 0.000 0.292 4 V C 0.029 176.205 176.094 0.137 0.000 1.028 4 V CA 0.246 62.610 62.300 0.107 0.000 1.074 4 V CB -0.168 31.702 31.823 0.080 0.000 0.958 4 V HN 0.999 nan 8.190 nan 0.000 0.481 5 N N 4.972 123.763 118.700 0.151 0.000 2.422 5 N HA 0.309 5.043 4.740 -0.010 0.000 0.264 5 N C 0.909 176.480 175.510 0.102 0.000 1.063 5 N CA -0.692 52.461 53.050 0.171 0.000 0.959 5 N CB 0.716 39.306 38.487 0.172 0.000 1.087 5 N HN 0.745 nan 8.380 nan 0.000 0.483 6 M N 2.372 122.037 119.600 0.109 0.000 2.562 6 M HA 0.039 4.513 4.480 -0.010 0.000 0.257 6 M C 0.015 176.313 176.300 -0.004 0.000 1.099 6 M CA 0.366 55.699 55.300 0.055 0.000 1.099 6 M CB -0.262 32.378 32.600 0.067 0.000 1.427 6 M HN 0.273 nan 8.290 nan 0.000 0.489 7 V N 1.412 121.327 119.914 0.002 0.000 2.530 7 V HA 0.084 4.198 4.120 -0.010 0.000 0.282 7 V C 0.618 176.632 176.094 -0.133 0.000 1.048 7 V CA -0.346 61.909 62.300 -0.075 0.000 0.997 7 V CB 0.958 32.785 31.823 0.007 0.000 0.987 7 V HN 0.213 nan 8.190 nan 0.000 0.477 8 S N 4.255 119.803 115.700 -0.254 0.000 2.545 8 S HA 0.218 4.682 4.470 -0.010 0.000 0.275 8 S C 0.793 175.233 174.600 -0.266 0.000 1.299 8 S CA -0.302 57.753 58.200 -0.241 0.000 1.048 8 S CB 0.176 63.215 63.200 -0.268 0.000 0.938 8 S HN 0.968 nan 8.310 nan 0.000 0.496 9 N N 2.070 120.691 118.700 -0.132 0.000 2.688 9 N HA -0.111 4.623 4.740 -0.010 0.000 0.258 9 N C -1.752 173.721 175.510 -0.061 0.000 1.016 9 N CA 0.458 53.476 53.050 -0.053 0.000 0.747 9 N CB -0.321 38.183 38.487 0.029 0.000 0.895 9 N HN 0.366 nan 8.380 nan 0.000 0.543 10 P HA 0.052 nan 4.420 nan 0.000 0.229 10 P C 1.041 178.151 177.300 -0.315 0.000 1.160 10 P CA 1.478 64.494 63.100 -0.140 0.000 0.777 10 P CB -0.029 31.584 31.700 -0.144 0.000 0.814 11 G N -1.801 106.839 108.800 -0.267 0.000 3.453 11 G HA2 0.181 4.135 3.960 -0.010 0.000 0.263 11 G HA3 0.181 4.135 3.960 -0.010 0.000 0.263 11 G C 0.005 174.898 174.900 -0.011 0.000 1.060 11 G CA -0.419 44.605 45.100 -0.127 0.000 0.793 11 G HN -0.075 nan 8.290 nan 0.000 0.532 12 F N 0.102 120.091 119.950 0.065 0.000 3.069 12 F HA -0.216 4.305 4.527 -0.011 0.000 0.285 12 F C 1.534 177.346 175.800 0.019 0.000 0.827 12 F CA 0.757 58.776 58.000 0.031 0.000 1.108 12 F CB -1.496 37.454 39.000 -0.082 0.000 1.252 12 F HN 0.214 nan 8.300 nan 0.000 0.483 13 E N 0.188 120.441 120.200 0.088 0.000 2.274 13 E HA -0.095 4.249 4.350 -0.010 0.000 0.194 13 E C 1.221 177.855 176.600 0.057 0.000 0.996 13 E CA 1.135 57.569 56.400 0.056 0.000 0.840 13 E CB -0.120 29.591 29.700 0.017 0.000 0.772 13 E HN 0.542 nan 8.360 nan 0.000 0.491 14 D N 0.385 120.828 120.400 0.071 0.000 2.460 14 D HA 0.168 4.802 4.640 -0.010 0.000 0.229 14 D C 1.049 177.417 176.300 0.114 0.000 1.170 14 D CA 0.481 54.524 54.000 0.071 0.000 0.827 14 D CB 0.570 41.400 40.800 0.050 0.000 0.973 14 D HN 0.107 nan 8.370 nan 0.000 0.496 15 G N 1.393 110.278 108.800 0.141 0.000 2.556 15 G HA2 -0.328 3.626 3.960 -0.010 0.000 0.283 15 G HA3 -0.328 3.626 3.960 -0.010 0.000 0.283 15 G C 0.674 175.722 174.900 0.247 0.000 1.177 15 G CA -0.087 45.102 45.100 0.149 0.000 0.978 15 G HN 0.346 nan 8.290 nan 0.000 0.554 16 L N 1.561 122.905 121.223 0.201 0.000 2.611 16 L HA 0.232 4.566 4.340 -0.010 0.000 0.229 16 L C 0.370 177.423 176.870 0.305 0.000 1.137 16 L CA -0.296 54.711 54.840 0.278 0.000 0.901 16 L CB -0.352 41.806 42.059 0.165 0.000 1.098 16 L HN 0.315 nan 8.230 nan 0.000 0.456 17 D N 0.610 121.139 120.400 0.215 0.000 2.586 17 D HA -0.019 4.615 4.640 -0.010 0.000 0.234 17 D C 1.069 177.423 176.300 0.089 0.000 1.132 17 D CA 0.706 54.781 54.000 0.126 0.000 0.860 17 D CB 0.692 41.537 40.800 0.075 0.000 1.159 17 D HN 0.076 nan 8.370 nan 0.000 0.490 18 S N -0.418 115.273 115.700 -0.015 0.000 2.857 18 S HA -0.239 4.225 4.470 -0.010 0.000 0.268 18 S C -0.124 174.275 174.600 -0.335 0.000 1.297 18 S CA 0.761 58.840 58.200 -0.203 0.000 1.280 18 S CB -1.576 61.422 63.200 -0.337 0.000 1.562 18 S HN 0.543 nan 8.310 nan 0.000 0.661 19 W N 2.606 123.923 121.300 0.028 0.000 2.429 19 W HA 0.586 5.239 4.660 -0.012 0.000 0.314 19 W C 0.285 176.797 176.519 -0.012 0.000 1.062 19 W CA -0.728 56.629 57.345 0.020 0.000 1.211 19 W CB 0.601 30.115 29.460 0.091 0.000 1.305 19 W HN 0.100 nan 8.180 nan 0.000 0.476 20 Q N 2.015 121.914 119.800 0.165 0.000 2.352 20 Q HA 0.084 4.418 4.340 -0.010 0.000 0.260 20 Q C -0.481 175.457 176.000 -0.103 0.000 0.976 20 Q CA -0.049 55.809 55.803 0.090 0.000 0.881 20 Q CB 0.942 29.820 28.738 0.233 0.000 1.235 20 Q HN 0.220 nan 8.270 nan 0.000 0.419 21 D N 1.766 122.175 120.400 0.014 0.000 2.472 21 D HA 0.093 4.727 4.640 -0.010 0.000 0.234 21 D C -0.424 175.975 176.300 0.166 0.000 1.088 21 D CA -0.439 53.562 54.000 0.003 0.000 0.882 21 D CB 0.384 41.219 40.800 0.057 0.000 1.037 21 D HN 0.579 nan 8.370 nan 0.000 0.520 22 W N 2.039 123.437 121.300 0.163 0.000 2.576 22 W HA 0.045 4.698 4.660 -0.011 0.000 0.270 22 W C 1.122 177.726 176.519 0.142 0.000 1.255 22 W CA 0.144 57.585 57.345 0.159 0.000 1.314 22 W CB -0.267 29.318 29.460 0.209 0.000 1.101 22 W HN 0.471 nan 8.180 nan 0.000 0.595 23 Q N -0.444 119.557 119.800 0.335 0.000 2.189 23 Q HA 0.089 4.423 4.340 -0.010 0.000 0.223 23 Q C 0.533 176.612 176.000 0.132 0.000 0.828 23 Q CA 0.206 56.143 55.803 0.224 0.000 0.967 23 Q CB 0.058 28.924 28.738 0.215 0.000 1.139 23 Q HN -0.047 nan 8.270 nan 0.000 0.497 24 Q N 0.031 119.900 119.800 0.115 0.000 2.475 24 Q HA -0.239 4.095 4.340 -0.010 0.000 0.280 24 Q C -0.640 175.382 176.000 0.036 0.000 1.234 24 Q CA 1.326 57.170 55.803 0.069 0.000 0.873 24 Q CB -1.689 27.090 28.738 0.068 0.000 1.256 24 Q HN 0.427 nan 8.270 nan 0.000 0.475 25 D N -0.745 119.667 120.400 0.021 0.000 2.563 25 D HA 0.312 4.945 4.640 -0.010 0.000 0.237 25 D C -0.188 176.077 176.300 -0.058 0.000 1.282 25 D CA 0.066 54.058 54.000 -0.014 0.000 0.816 25 D CB 0.455 41.249 40.800 -0.010 0.000 1.066 25 D HN 0.195 nan 8.370 nan 0.000 0.501 26 M N 0.401 119.964 119.600 -0.062 0.000 2.436 26 M HA 0.443 4.917 4.480 -0.010 0.000 0.331 26 M C -0.729 175.510 176.300 -0.102 0.000 1.135 26 M CA -0.580 54.650 55.300 -0.117 0.000 0.987 26 M CB 2.291 34.815 32.600 -0.128 0.000 1.687 26 M HN 0.012 nan 8.290 nan 0.000 0.445 27 S N 1.283 116.896 115.700 -0.145 0.000 2.537 27 S HA 0.848 5.312 4.470 -0.010 0.000 0.270 27 S C -1.161 173.336 174.600 -0.170 0.000 1.142 27 S CA -1.075 57.055 58.200 -0.116 0.000 0.870 27 S CB 1.776 64.927 63.200 -0.083 0.000 1.112 27 S HN 0.820 nan 8.310 nan 0.000 0.466 28 A N 1.910 124.658 122.820 -0.120 0.000 2.252 28 A HA 0.759 5.073 4.320 -0.010 0.000 0.309 28 A C 0.113 177.639 177.584 -0.097 0.000 1.285 28 A CA -0.498 51.466 52.037 -0.122 0.000 0.900 28 A CB -0.332 18.657 19.000 -0.019 0.000 1.157 28 A HN 1.936 nan 8.150 nan 0.000 0.536 29 V N 0.642 120.476 119.914 -0.134 0.000 3.049 29 V HA 0.652 4.766 4.120 -0.010 0.000 0.309 29 V C -2.369 173.639 176.094 -0.143 0.000 1.148 29 V CA -1.786 60.439 62.300 -0.124 0.000 0.990 29 V CB 1.803 33.546 31.823 -0.133 0.000 1.039 29 V HN 0.492 nan 8.190 nan 0.000 0.430 30 P HA -0.164 nan 4.420 nan 0.000 0.217 30 P C 1.279 178.480 177.300 -0.165 0.000 1.150 30 P CA 1.990 65.021 63.100 -0.115 0.000 0.832 30 P CB 0.153 31.803 31.700 -0.083 0.000 0.787 31 E N 0.668 120.735 120.200 -0.222 0.000 2.338 31 E HA -0.103 4.240 4.350 -0.010 0.000 0.197 31 E C 1.552 177.769 176.600 -0.639 0.000 1.007 31 E CA 1.283 57.494 56.400 -0.316 0.000 0.849 31 E CB -0.876 28.665 29.700 -0.264 0.000 0.774 31 E HN 0.189 nan 8.360 nan 0.000 0.506 32 A N 0.998 123.430 122.820 -0.647 0.000 2.275 32 A HA 0.488 4.802 4.320 -0.010 0.000 0.212 32 A C 1.218 178.797 177.584 -0.009 0.000 1.201 32 A CA 0.273 51.926 52.037 -0.639 0.000 0.843 32 A CB -0.020 18.681 19.000 -0.498 0.000 0.873 32 A HN 0.291 nan 8.150 nan 0.000 0.492 33 A N -0.441 122.347 122.820 -0.054 0.000 2.362 33 A HA 0.402 4.715 4.320 -0.010 0.000 0.276 33 A C 0.878 178.329 177.584 -0.222 0.000 1.153 33 A CA -0.138 51.851 52.037 -0.079 0.000 0.813 33 A CB -0.174 18.757 19.000 -0.116 0.000 1.081 33 A HN 0.565 nan 8.150 nan 0.000 0.507 34 H N 2.596 121.269 119.070 -0.663 0.000 2.486 34 H HA 0.138 4.687 4.556 -0.011 0.000 0.287 34 H C -0.015 174.889 175.328 -0.707 0.000 1.010 34 H CA 1.137 56.468 56.048 -1.194 0.000 1.324 34 H CB 0.418 29.080 29.762 -1.834 0.000 1.446 34 H HN 0.824 nan 8.280 nan 0.000 0.537 35 N N -1.245 117.195 118.700 -0.433 0.000 2.357 35 N HA 0.389 5.123 4.740 -0.010 0.000 0.284 35 N C -0.547 174.859 175.510 -0.173 0.000 1.236 35 N CA 0.051 52.915 53.050 -0.310 0.000 0.774 35 N CB 2.813 41.175 38.487 -0.210 0.000 1.534 35 N HN 0.411 nan 8.380 nan 0.000 0.478 36 G N 0.247 108.964 108.800 -0.139 0.000 2.598 36 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.244 36 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.244 36 G C 0.475 175.324 174.900 -0.084 0.000 1.302 36 G CA 0.142 45.191 45.100 -0.086 0.000 0.903 36 G HN 0.777 nan 8.290 nan 0.000 0.575 37 A N -1.110 121.678 122.820 -0.053 0.000 2.095 37 A HA 0.682 4.996 4.320 -0.010 0.000 0.212 37 A C 1.055 178.610 177.584 -0.049 0.000 1.162 37 A CA 1.571 53.578 52.037 -0.050 0.000 0.753 37 A CB 0.008 18.988 19.000 -0.033 0.000 0.840 37 A HN 1.039 nan 8.150 nan 0.000 0.468 38 L N -2.250 118.956 121.223 -0.029 0.000 2.376 38 L HA 0.713 5.047 4.340 -0.010 0.000 0.258 38 L C 0.130 177.004 176.870 0.007 0.000 1.013 38 L CA -0.692 54.136 54.840 -0.019 0.000 0.822 38 L CB 2.349 44.422 42.059 0.023 0.000 1.388 38 L HN 0.208 nan 8.230 nan 0.000 0.413 39 G N 0.446 109.215 108.800 -0.053 0.000 2.766 39 G HA2 0.610 4.564 3.960 -0.010 0.000 0.288 39 G HA3 0.610 4.564 3.960 -0.010 0.000 0.288 39 G C -2.193 172.482 174.900 -0.375 0.000 1.408 39 G CA -0.662 44.393 45.100 -0.075 0.000 0.852 39 G HN 0.319 nan 8.290 nan 0.000 0.487 40 L N 0.383 121.119 121.223 -0.810 0.000 2.276 40 L HA 0.620 4.954 4.340 -0.010 0.000 0.286 40 L C 0.271 176.823 176.870 -0.529 0.000 1.061 40 L CA -0.637 53.610 54.840 -0.989 0.000 0.807 40 L CB 1.115 42.090 42.059 -1.807 0.000 1.177 40 L HN 0.463 nan 8.230 nan 0.000 0.429 41 K N 6.115 126.298 120.400 -0.362 0.000 2.240 41 K HA 0.519 4.833 4.320 -0.010 0.000 0.271 41 K C -1.249 175.204 176.600 -0.246 0.000 1.018 41 K CA -0.482 55.688 56.287 -0.194 0.000 0.874 41 K CB 0.728 33.183 32.500 -0.074 0.000 1.098 41 K HN 0.693 nan 8.250 nan 0.000 0.458 42 I N 3.776 124.175 120.570 -0.285 0.000 2.330 42 I HA 0.241 4.405 4.170 -0.010 0.000 0.289 42 I C 0.757 176.762 176.117 -0.187 0.000 1.001 42 I CA -0.898 60.252 61.300 -0.250 0.000 1.193 42 I CB 1.695 39.513 38.000 -0.303 0.000 1.345 42 I HN 0.712 nan 8.210 nan 0.000 0.461 43 G N 4.257 112.983 108.800 -0.123 0.000 2.441 43 G HA2 0.407 4.361 3.960 -0.010 0.000 0.243 43 G HA3 0.407 4.361 3.960 -0.010 0.000 0.243 43 G C 0.432 175.286 174.900 -0.077 0.000 1.281 43 G CA -0.255 44.794 45.100 -0.086 0.000 0.854 43 G HN 0.754 nan 8.290 nan 0.000 0.560 44 G N -0.832 107.931 108.800 -0.061 0.000 2.651 44 G HA2 0.538 4.492 3.960 -0.010 0.000 0.260 44 G HA3 0.538 4.492 3.960 -0.010 0.000 0.260 44 G C 1.098 175.975 174.900 -0.038 0.000 1.216 44 G CA 0.276 45.350 45.100 -0.043 0.000 0.913 44 G HN 1.934 nan 8.290 nan 0.000 0.535 45 G N -1.265 107.513 108.800 -0.035 0.000 2.218 45 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.216 45 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.216 45 G C 0.207 175.095 174.900 -0.021 0.000 0.994 45 G CA 0.841 45.924 45.100 -0.028 0.000 0.637 45 G HN 1.466 nan 8.290 nan 0.000 0.505 46 K N -1.018 119.365 120.400 -0.028 0.000 2.597 46 K HA 0.770 5.084 4.320 -0.010 0.000 0.282 46 K C -0.160 176.405 176.600 -0.058 0.000 0.975 46 K CA -0.385 55.891 56.287 -0.019 0.000 0.867 46 K CB 0.991 33.494 32.500 0.006 0.000 1.465 46 K HN 1.332 nan 8.250 nan 0.000 0.417 47 A N 1.028 123.813 122.820 -0.058 0.000 2.511 47 A HA 0.551 4.865 4.320 -0.010 0.000 0.242 47 A C -0.139 177.292 177.584 -0.255 0.000 1.069 47 A CA 0.605 52.514 52.037 -0.213 0.000 0.763 47 A CB -0.309 18.663 19.000 -0.047 0.000 1.001 47 A HN 1.093 nan 8.150 nan 0.000 0.498 48 A N 1.277 123.771 122.820 -0.544 0.000 2.608 48 A HA 0.898 5.212 4.320 -0.010 0.000 0.292 48 A C -0.088 177.334 177.584 -0.270 0.000 1.066 48 A CA 0.122 52.015 52.037 -0.240 0.000 0.676 48 A CB 0.969 19.922 19.000 -0.080 0.000 1.277 48 A HN 2.510 nan 8.150 nan 0.000 0.413 49 G N -1.226 107.696 108.800 0.204 0.000 2.494 49 G HA2 0.883 4.836 3.960 -0.010 0.000 0.308 49 G HA3 0.883 4.836 3.960 -0.010 0.000 0.308 49 G C -0.303 174.567 174.900 -0.049 0.000 1.263 49 G CA 0.345 45.577 45.100 0.220 0.000 0.840 49 G HN 2.178 nan 8.290 nan 0.000 0.479 50 G N -2.435 106.042 108.800 -0.539 0.000 2.548 50 G HA2 0.950 4.904 3.960 -0.010 0.000 0.301 50 G HA3 0.950 4.904 3.960 -0.010 0.000 0.301 50 G C -0.395 173.853 174.900 -1.086 0.000 1.349 50 G CA 0.460 44.811 45.100 -1.249 0.000 0.792 50 G HN 2.086 nan 8.290 nan 0.000 0.481 51 G N -1.368 107.097 108.800 -0.558 0.000 2.430 51 G HA2 0.712 4.665 3.960 -0.010 0.000 0.300 51 G HA3 0.712 4.665 3.960 -0.010 0.000 0.300 51 G C -1.580 173.454 174.900 0.223 0.000 1.330 51 G CA 0.240 45.419 45.100 0.131 0.000 0.813 51 G HN 1.305 nan 8.290 nan 0.000 0.487 52 Q N -0.406 119.478 119.800 0.139 0.000 2.435 52 Q HA 0.584 4.918 4.340 -0.010 0.000 0.282 52 Q C -2.001 174.008 176.000 0.016 0.000 1.020 52 Q CA -1.042 54.734 55.803 -0.045 0.000 0.820 52 Q CB 2.605 31.086 28.738 -0.429 0.000 1.436 52 Q HN 0.327 nan 8.270 nan 0.000 0.395 53 D N 2.192 122.594 120.400 0.004 0.000 2.249 53 D HA 0.475 5.109 4.640 -0.010 0.000 0.246 53 D C -0.556 175.712 176.300 -0.052 0.000 1.114 53 D CA -0.001 54.004 54.000 0.008 0.000 0.854 53 D CB 1.216 42.031 40.800 0.025 0.000 1.132 53 D HN 0.474 nan 8.370 nan 0.000 0.461 54 I N 3.291 123.824 120.570 -0.061 0.000 2.517 54 I HA 0.181 4.345 4.170 -0.010 0.000 0.280 54 I C -2.478 173.554 176.117 -0.141 0.000 1.061 54 I CA -2.052 59.192 61.300 -0.094 0.000 1.091 54 I CB 2.083 40.032 38.000 -0.085 0.000 1.205 54 I HN -0.093 nan 8.210 nan 0.000 0.459 55 P HA 0.170 nan 4.420 nan 0.000 0.264 55 P C -0.786 176.388 177.300 -0.210 0.000 1.193 55 P CA 0.365 63.339 63.100 -0.209 0.000 0.763 55 P CB 0.542 32.164 31.700 -0.130 0.000 0.810 56 L N 2.618 123.636 121.223 -0.342 0.000 2.301 56 L HA 0.486 4.820 4.340 -0.010 0.000 0.264 56 L C 0.591 177.501 176.870 0.067 0.000 1.016 56 L CA -1.232 53.506 54.840 -0.171 0.000 0.821 56 L CB 1.660 43.555 42.059 -0.273 0.000 1.346 56 L HN 0.179 nan 8.230 nan 0.000 0.429 57 K N 2.019 122.608 120.400 0.315 0.000 2.270 57 K HA 0.285 4.599 4.320 -0.010 0.000 0.276 57 K C -2.338 174.514 176.600 0.420 0.000 1.023 57 K CA -1.434 55.044 56.287 0.318 0.000 0.955 57 K CB 0.525 33.158 32.500 0.221 0.000 0.975 57 K HN 0.267 nan 8.250 nan 0.000 0.471 58 P HA 0.004 nan 4.420 nan 0.000 0.274 58 P C -1.013 176.314 177.300 0.045 0.000 1.246 58 P CA -0.130 63.020 63.100 0.082 0.000 0.795 58 P CB 0.223 31.925 31.700 0.004 0.000 1.006 59 N N -2.275 116.413 118.700 -0.020 0.000 2.716 59 N HA -0.132 4.601 4.740 -0.010 0.000 0.250 59 N C -0.822 174.679 175.510 -0.015 0.000 1.033 59 N CA 0.907 53.949 53.050 -0.013 0.000 0.727 59 N CB -1.561 36.913 38.487 -0.021 0.000 0.950 59 N HN 0.440 nan 8.380 nan 0.000 0.541 60 T N -0.309 114.248 114.554 0.004 0.000 2.886 60 T HA 0.403 4.747 4.350 -0.010 0.000 0.292 60 T C 0.064 174.631 174.700 -0.223 0.000 1.012 60 T CA -0.560 61.468 62.100 -0.121 0.000 0.982 60 T CB 1.875 70.667 68.868 -0.127 0.000 1.018 60 T HN -0.061 nan 8.240 nan 0.000 0.451 61 T N 3.186 117.524 114.554 -0.361 0.000 2.806 61 T HA 0.553 4.897 4.350 -0.010 0.000 0.290 61 T C -1.055 173.244 174.700 -0.668 0.000 0.966 61 T CA -0.208 61.657 62.100 -0.392 0.000 1.060 61 T CB 0.183 68.907 68.868 -0.239 0.000 0.927 61 T HN 0.400 nan 8.240 nan 0.000 0.485 62 Y N 1.073 121.014 120.300 -0.599 0.000 2.499 62 Y HA 0.555 5.100 4.550 -0.008 0.000 0.347 62 Y C 0.153 175.821 175.900 -0.386 0.000 0.987 62 Y CA -1.251 56.530 58.100 -0.531 0.000 1.044 62 Y CB 1.305 39.320 38.460 -0.742 0.000 1.245 62 Y HN 0.480 nan 8.280 nan 0.000 0.461 63 I N 4.013 124.601 120.570 0.030 0.000 2.342 63 I HA 0.229 4.393 4.170 -0.010 0.000 0.291 63 I C -0.969 175.287 176.117 0.231 0.000 1.010 63 I CA -0.560 60.801 61.300 0.101 0.000 1.308 63 I CB 1.041 39.089 38.000 0.079 0.000 1.400 63 I HN 0.291 nan 8.210 nan 0.000 0.488 64 L N 6.969 128.360 121.223 0.281 0.000 2.313 64 L HA 0.883 5.217 4.340 -0.010 0.000 0.283 64 L C -0.157 176.847 176.870 0.223 0.000 1.013 64 L CA 0.242 55.272 54.840 0.316 0.000 0.816 64 L CB 1.373 43.654 42.059 0.371 0.000 1.236 64 L HN 0.631 nan 8.230 nan 0.000 0.419 65 G N 3.107 112.067 108.800 0.266 0.000 2.690 65 G HA2 0.909 4.863 3.960 -0.010 0.000 0.291 65 G HA3 0.909 4.863 3.960 -0.010 0.000 0.291 65 G C -2.007 173.035 174.900 0.236 0.000 1.403 65 G CA -0.187 44.991 45.100 0.130 0.000 0.864 65 G HN 1.056 nan 8.290 nan 0.000 0.480 66 A N -0.654 122.166 122.820 0.000 0.000 2.608 66 A HA 0.696 5.010 4.320 -0.010 0.000 0.292 66 A C -2.238 175.410 177.584 0.107 0.000 1.066 66 A CA -0.789 51.377 52.037 0.215 0.000 0.676 66 A CB 0.739 19.873 19.000 0.224 0.000 1.277 66 A HN 0.714 nan 8.150 nan 0.000 0.413 67 W N 0.568 122.030 121.300 0.270 0.000 2.417 67 W HA 0.659 5.314 4.660 -0.009 0.000 0.317 67 W C 0.344 176.989 176.519 0.210 0.000 1.121 67 W CA 0.770 58.263 57.345 0.247 0.000 1.208 67 W CB 2.093 31.545 29.460 -0.013 0.000 1.253 67 W HN 1.180 nan 8.180 nan 0.000 0.533 68 A N 3.214 126.246 122.820 0.353 0.000 2.606 68 A HA 0.898 5.212 4.320 -0.010 0.000 0.293 68 A C -1.299 176.136 177.584 -0.249 0.000 1.082 68 A CA -1.104 50.839 52.037 -0.155 0.000 0.685 68 A CB 1.927 20.437 19.000 -0.817 0.000 1.284 68 A HN 0.617 nan 8.150 nan 0.000 0.408 69 K N 0.091 120.078 120.400 -0.688 0.000 2.578 69 K HA 0.690 5.004 4.320 -0.010 0.000 0.269 69 K C -1.804 174.359 176.600 -0.729 0.000 0.941 69 K CA -0.681 55.259 56.287 -0.579 0.000 0.847 69 K CB 1.081 33.151 32.500 -0.718 0.000 1.397 69 K HN 0.315 nan 8.250 nan 0.000 0.422 70 F N 2.070 121.764 119.950 -0.428 0.000 2.379 70 F HA 0.129 4.649 4.527 -0.011 0.000 0.332 70 F C 1.338 176.832 175.800 -0.510 0.000 1.096 70 F CA -0.125 57.593 58.000 -0.470 0.000 1.105 70 F CB 1.193 40.029 39.000 -0.273 0.000 1.189 70 F HN 0.855 nan 8.300 nan 0.000 0.515 71 D N -0.729 119.425 120.400 -0.410 0.000 2.355 71 D HA 0.015 4.649 4.640 -0.010 0.000 0.218 71 D C 0.058 176.269 176.300 -0.147 0.000 1.004 71 D CA 0.529 54.317 54.000 -0.354 0.000 0.880 71 D CB -0.036 40.503 40.800 -0.436 0.000 0.911 71 D HN 0.345 nan 8.370 nan 0.000 0.528 72 S N -1.786 113.855 115.700 -0.098 0.000 2.611 72 S HA 0.346 4.810 4.470 -0.010 0.000 0.268 72 S C -0.862 173.675 174.600 -0.105 0.000 1.156 72 S CA -1.231 56.921 58.200 -0.080 0.000 0.817 72 S CB 1.372 64.526 63.200 -0.077 0.000 1.122 72 S HN -0.047 nan 8.310 nan 0.000 0.466 73 K N 2.309 122.640 120.400 -0.115 0.000 2.453 73 K HA 0.232 4.546 4.320 -0.010 0.000 0.280 73 K C -2.091 174.342 176.600 -0.278 0.000 1.045 73 K CA -0.804 55.384 56.287 -0.165 0.000 1.059 73 K CB -0.043 32.388 32.500 -0.115 0.000 0.901 73 K HN 0.464 nan 8.250 nan 0.000 0.475 74 P HA 0.089 nan 4.420 nan 0.000 0.278 74 P C -0.315 176.776 177.300 -0.348 0.000 1.266 74 P CA -0.284 62.440 63.100 -0.626 0.000 0.807 74 P CB 1.340 32.230 31.700 -1.350 0.000 1.094 75 A N 1.207 123.866 122.820 -0.268 0.000 1.911 75 A HA 0.281 4.595 4.320 -0.010 0.000 0.212 75 A C 1.488 178.990 177.584 -0.137 0.000 1.189 75 A CA 1.700 53.641 52.037 -0.160 0.000 0.639 75 A CB -1.131 17.803 19.000 -0.110 0.000 0.839 75 A HN 0.642 nan 8.150 nan 0.000 0.449 76 G N -1.325 107.385 108.800 -0.151 0.000 3.310 76 G HA2 0.489 4.443 3.960 -0.010 0.000 0.176 76 G HA3 0.489 4.443 3.960 -0.010 0.000 0.176 76 G C 0.053 174.915 174.900 -0.064 0.000 1.307 76 G CA 0.644 45.700 45.100 -0.072 0.000 0.935 76 G HN 0.840 nan 8.290 nan 0.000 0.628 77 T N -3.053 111.544 114.554 0.071 0.000 2.865 77 T HA 0.623 4.966 4.350 -0.010 0.000 0.294 77 T C -1.589 173.378 174.700 0.445 0.000 1.119 77 T CA -0.664 61.583 62.100 0.244 0.000 1.007 77 T CB 2.147 71.126 68.868 0.186 0.000 1.225 77 T HN 0.594 nan 8.240 nan 0.000 0.515 78 F N 1.430 121.628 119.950 0.414 0.000 2.458 78 F HA 0.659 5.180 4.527 -0.011 0.000 0.336 78 F C -1.368 174.590 175.800 0.264 0.000 1.114 78 F CA -1.160 56.954 58.000 0.190 0.000 0.987 78 F CB 1.243 40.161 39.000 -0.137 0.000 1.130 78 F HN 0.547 nan 8.300 nan 0.000 0.458 79 D N 5.312 125.394 120.400 -0.529 0.000 2.362 79 D HA 0.428 5.062 4.640 -0.010 0.000 0.247 79 D C -0.998 174.970 176.300 -0.553 0.000 1.050 79 D CA -0.215 53.591 54.000 -0.323 0.000 0.839 79 D CB 2.582 43.386 40.800 0.005 0.000 1.283 79 D HN 0.276 nan 8.370 nan 0.000 0.477 80 V N 2.023 121.779 119.914 -0.263 0.000 2.398 80 V HA 0.494 4.608 4.120 -0.010 0.000 0.286 80 V C -0.029 176.075 176.094 0.016 0.000 1.026 80 V CA -0.597 61.645 62.300 -0.095 0.000 0.868 80 V CB 1.715 33.586 31.823 0.079 0.000 0.982 80 V HN 0.320 nan 8.190 nan 0.000 0.443 81 V N 5.149 125.092 119.914 0.048 0.000 2.760 81 V HA 0.530 4.644 4.120 -0.010 0.000 0.309 81 V C -0.494 175.607 176.094 0.013 0.000 1.077 81 V CA -0.729 61.575 62.300 0.006 0.000 0.910 81 V CB 2.312 34.128 31.823 -0.011 0.000 1.008 81 V HN 0.529 nan 8.190 nan 0.000 0.424 82 V N 4.931 124.796 119.914 -0.082 0.000 2.398 82 V HA 0.601 4.715 4.120 -0.010 0.000 0.286 82 V C -0.274 175.648 176.094 -0.287 0.000 1.026 82 V CA -0.341 61.891 62.300 -0.114 0.000 0.868 82 V CB 1.577 33.290 31.823 -0.183 0.000 0.982 82 V HN 1.043 nan 8.190 nan 0.000 0.443 83 Q N 5.223 124.891 119.800 -0.220 0.000 2.389 83 Q HA 0.807 5.140 4.340 -0.010 0.000 0.277 83 Q C -1.730 174.138 176.000 -0.221 0.000 1.082 83 Q CA -0.902 54.592 55.803 -0.516 0.000 0.810 83 Q CB 2.981 31.403 28.738 -0.527 0.000 1.374 83 Q HN 0.757 nan 8.270 nan 0.000 0.422 84 Y N -2.633 117.480 120.300 -0.312 0.000 2.702 84 Y HA 0.510 5.053 4.550 -0.012 0.000 0.336 84 Y C -1.624 174.262 175.900 -0.023 0.000 1.203 84 Y CA -1.241 56.861 58.100 0.003 0.000 1.072 84 Y CB 0.698 39.260 38.460 0.170 0.000 1.327 84 Y HN 0.749 nan 8.280 nan 0.000 0.456 85 H N 1.134 120.480 119.070 0.459 0.000 2.482 85 H HA 0.650 5.200 4.556 -0.010 0.000 0.344 85 H C -0.336 175.207 175.328 0.358 0.000 1.151 85 H CA -0.540 55.720 56.048 0.353 0.000 1.300 85 H CB 1.139 31.054 29.762 0.254 0.000 1.494 85 H HN 0.616 nan 8.280 nan 0.000 0.542 86 L N 1.530 122.965 121.223 0.352 0.000 2.421 86 L HA 0.259 4.593 4.340 -0.010 0.000 0.263 86 L C 0.851 177.833 176.870 0.188 0.000 1.122 86 L CA -0.650 54.331 54.840 0.235 0.000 0.804 86 L CB 0.526 42.674 42.059 0.150 0.000 1.150 86 L HN 0.423 nan 8.230 nan 0.000 0.457 87 K N 2.183 122.653 120.400 0.118 0.000 2.778 87 K HA 0.156 4.469 4.320 -0.010 0.000 0.238 87 K C -1.050 175.584 176.600 0.056 0.000 1.233 87 K CA -0.177 56.160 56.287 0.084 0.000 1.195 87 K CB -0.463 32.078 32.500 0.069 0.000 1.743 87 K HN 0.612 nan 8.250 nan 0.000 0.418 88 D N -1.803 118.634 120.400 0.062 0.000 2.621 88 D HA 0.286 4.920 4.640 -0.010 0.000 0.255 88 D C 0.930 177.252 176.300 0.037 0.000 1.122 88 D CA -0.736 53.290 54.000 0.043 0.000 1.096 88 D CB 0.284 41.110 40.800 0.043 0.000 1.282 88 D HN -0.099 nan 8.370 nan 0.000 0.619 89 A N -0.327 122.510 122.820 0.027 0.000 1.933 89 A HA -0.183 4.131 4.320 -0.010 0.000 0.218 89 A C 1.552 179.148 177.584 0.021 0.000 1.175 89 A CA 1.144 53.193 52.037 0.020 0.000 0.628 89 A CB -0.827 18.181 19.000 0.014 0.000 0.814 89 A HN 0.606 nan 8.150 nan 0.000 0.444 90 N N 0.777 119.495 118.700 0.030 0.000 2.398 90 N HA -0.084 4.649 4.740 -0.010 0.000 0.188 90 N C -0.196 175.346 175.510 0.053 0.000 1.122 90 N CA 0.654 53.724 53.050 0.033 0.000 0.866 90 N CB -0.147 38.360 38.487 0.033 0.000 0.970 90 N HN 0.721 nan 8.380 nan 0.000 0.462 91 N N 1.104 119.843 118.700 0.065 0.000 2.699 91 N HA -0.160 4.574 4.740 -0.010 0.000 0.256 91 N C -1.169 174.474 175.510 0.223 0.000 0.993 91 N CA 0.649 53.767 53.050 0.113 0.000 0.759 91 N CB -2.271 36.231 38.487 0.026 0.000 0.906 91 N HN -0.073 nan 8.380 nan 0.000 0.541 92 T N 2.074 116.727 114.554 0.166 0.000 2.871 92 T HA -0.069 4.275 4.350 -0.010 0.000 0.296 92 T C -0.001 174.801 174.700 0.170 0.000 0.998 92 T CA 0.126 62.307 62.100 0.135 0.000 1.162 92 T CB 0.229 69.138 68.868 0.069 0.000 0.947 92 T HN 0.316 nan 8.240 nan 0.000 0.536 93 Y N 4.230 124.471 120.300 -0.098 0.000 2.350 93 Y HA 0.443 4.988 4.550 -0.009 0.000 0.340 93 Y C -0.401 175.286 175.900 -0.354 0.000 1.006 93 Y CA -1.266 56.615 58.100 -0.364 0.000 1.166 93 Y CB 0.564 38.783 38.460 -0.401 0.000 1.168 93 Y HN 0.377 nan 8.280 nan 0.000 0.502 94 V N 6.842 126.302 119.914 -0.756 0.000 2.435 94 V HA 0.430 4.544 4.120 -0.010 0.000 0.290 94 V C -0.746 174.603 176.094 -1.242 0.000 1.030 94 V CA -0.753 61.016 62.300 -0.885 0.000 0.881 94 V CB 1.558 32.832 31.823 -0.914 0.000 0.983 94 V HN 0.668 nan 8.190 nan 0.000 0.445 95 Q N 3.625 122.828 119.800 -0.994 0.000 2.304 95 Q HA 0.492 4.826 4.340 -0.010 0.000 0.270 95 Q C -1.442 174.099 176.000 -0.765 0.000 1.035 95 Q CA -0.741 54.542 55.803 -0.866 0.000 0.781 95 Q CB 2.519 30.911 28.738 -0.577 0.000 1.261 95 Q HN 0.729 nan 8.270 nan 0.000 0.444 96 H N 3.081 121.903 119.070 -0.413 0.000 2.581 96 H HA 0.461 5.012 4.556 -0.008 0.000 0.308 96 H C -0.554 174.657 175.328 -0.194 0.000 1.040 96 H CA -0.275 55.595 56.048 -0.295 0.000 1.231 96 H CB 0.703 30.192 29.762 -0.455 0.000 1.396 96 H HN 0.500 nan 8.280 nan 0.000 0.467 97 I N 4.595 125.145 120.570 -0.034 0.000 2.436 97 I HA 0.213 4.377 4.170 -0.010 0.000 0.289 97 I C -0.280 175.816 176.117 -0.035 0.000 1.010 97 I CA -0.562 60.712 61.300 -0.043 0.000 1.098 97 I CB 2.101 40.064 38.000 -0.062 0.000 1.266 97 I HN 0.239 nan 8.210 nan 0.000 0.434 98 L N 6.466 127.668 121.223 -0.035 0.000 2.282 98 L HA 0.467 4.801 4.340 -0.010 0.000 0.288 98 L C -0.299 176.502 176.870 -0.115 0.000 1.033 98 L CA -0.562 54.210 54.840 -0.113 0.000 0.807 98 L CB 0.920 42.929 42.059 -0.083 0.000 1.209 98 L HN 0.549 nan 8.230 nan 0.000 0.423 99 N N 3.369 121.950 118.700 -0.199 0.000 2.400 99 N HA 0.518 5.252 4.740 -0.010 0.000 0.288 99 N C -1.200 174.199 175.510 -0.186 0.000 1.024 99 N CA -0.236 52.764 53.050 -0.083 0.000 0.894 99 N CB 1.925 40.387 38.487 -0.042 0.000 1.173 99 N HN 0.267 nan 8.380 nan 0.000 0.487 100 F N 1.106 121.113 119.950 0.096 0.000 2.520 100 F HA 0.309 4.830 4.527 -0.010 0.000 0.322 100 F C 0.942 176.918 175.800 0.294 0.000 1.103 100 F CA -0.865 57.245 58.000 0.184 0.000 0.926 100 F CB 1.510 40.666 39.000 0.260 0.000 1.154 100 F HN 0.425 nan 8.300 nan 0.000 0.453 101 N N -0.437 118.500 118.700 0.395 0.000 2.167 101 N HA 0.118 4.852 4.740 -0.010 0.000 0.234 101 N C -0.723 174.944 175.510 0.261 0.000 1.312 101 N CA -0.308 52.925 53.050 0.306 0.000 0.861 101 N CB -0.071 38.465 38.487 0.081 0.000 1.217 101 N HN 0.378 nan 8.380 nan 0.000 0.504 102 E N 0.056 120.449 120.200 0.322 0.000 2.366 102 E HA 0.260 4.604 4.350 -0.010 0.000 0.266 102 E C 0.704 177.409 176.600 0.175 0.000 1.051 102 E CA 0.078 56.604 56.400 0.211 0.000 0.884 102 E CB 0.977 30.812 29.700 0.226 0.000 1.006 102 E HN 0.360 nan 8.360 nan 0.000 0.417 103 T N -2.142 112.465 114.554 0.088 0.000 3.092 103 T HA 0.168 4.512 4.350 -0.010 0.000 0.258 103 T C -0.084 174.612 174.700 -0.008 0.000 1.031 103 T CA -0.465 61.648 62.100 0.022 0.000 0.925 103 T CB 0.065 68.935 68.868 0.004 0.000 1.036 103 T HN 0.254 nan 8.240 nan 0.000 0.544 104 D N -0.163 120.265 120.400 0.047 0.000 2.457 104 D HA 0.349 4.983 4.640 -0.010 0.000 0.240 104 D C -1.126 175.281 176.300 0.178 0.000 1.041 104 D CA -1.010 53.051 54.000 0.101 0.000 0.861 104 D CB 1.168 42.062 40.800 0.157 0.000 1.394 104 D HN 0.258 nan 8.370 nan 0.000 0.473 105 W N 1.990 123.438 121.300 0.246 0.000 2.385 105 W HA 0.203 4.856 4.660 -0.011 0.000 0.336 105 W C 0.231 177.037 176.519 0.479 0.000 1.351 105 W CA 0.330 57.880 57.345 0.342 0.000 1.295 105 W CB 0.558 30.222 29.460 0.341 0.000 1.239 105 W HN 0.087 nan 8.180 nan 0.000 0.565 106 T N 4.133 119.161 114.554 0.790 0.000 2.971 106 T HA 0.186 4.530 4.350 -0.010 0.000 0.304 106 T C -1.695 173.207 174.700 0.336 0.000 1.038 106 T CA -0.639 61.772 62.100 0.517 0.000 1.007 106 T CB 0.998 70.112 68.868 0.410 0.000 1.055 106 T HN 0.166 nan 8.240 nan 0.000 0.451 107 Y N 2.934 123.010 120.300 -0.374 0.000 2.330 107 Y HA 0.632 5.175 4.550 -0.012 0.000 0.336 107 Y C -0.228 175.541 175.900 -0.219 0.000 1.036 107 Y CA -0.512 57.171 58.100 -0.696 0.000 1.125 107 Y CB 0.756 38.295 38.460 -1.535 0.000 1.194 107 Y HN 0.459 nan 8.280 nan 0.000 0.469 108 K N 5.579 125.537 120.400 -0.737 0.000 2.426 108 K HA 0.421 4.735 4.320 -0.010 0.000 0.251 108 K C -1.522 174.659 176.600 -0.697 0.000 0.941 108 K CA -1.106 54.833 56.287 -0.581 0.000 0.808 108 K CB 2.689 34.836 32.500 -0.588 0.000 1.265 108 K HN 0.755 nan 8.250 nan 0.000 0.432 109 Q N 1.492 121.091 119.800 -0.335 0.000 2.462 109 Q HA 0.668 5.001 4.340 -0.010 0.000 0.285 109 Q C -1.511 174.470 176.000 -0.032 0.000 1.035 109 Q CA -1.176 54.545 55.803 -0.137 0.000 0.799 109 Q CB 1.624 30.375 28.738 0.022 0.000 1.452 109 Q HN 0.457 nan 8.270 nan 0.000 0.404 110 L N -1.252 119.996 121.223 0.043 0.000 2.341 110 L HA 0.814 5.148 4.340 -0.010 0.000 0.254 110 L C -1.723 175.217 176.870 0.117 0.000 1.040 110 L CA -1.088 53.794 54.840 0.071 0.000 0.837 110 L CB 1.272 43.379 42.059 0.079 0.000 1.425 110 L HN 0.618 nan 8.230 nan 0.000 0.414 111 L N 1.689 122.966 121.223 0.090 0.000 2.346 111 L HA 0.817 5.150 4.340 -0.010 0.000 0.274 111 L C -0.676 176.249 176.870 0.091 0.000 1.007 111 L CA 0.007 54.876 54.840 0.047 0.000 0.818 111 L CB 1.730 43.779 42.059 -0.017 0.000 1.284 111 L HN 0.774 nan 8.230 nan 0.000 0.424 112 F N -1.281 118.619 119.950 -0.083 0.000 2.626 112 F HA 0.859 5.381 4.527 -0.008 0.000 0.311 112 F C -0.661 175.107 175.800 -0.054 0.000 1.088 112 F CA -0.732 57.136 58.000 -0.218 0.000 0.949 112 F CB 1.757 40.263 39.000 -0.823 0.000 1.322 112 F HN 0.251 nan 8.300 nan 0.000 0.461 113 T N 1.158 115.781 114.554 0.116 0.000 2.792 113 T HA 0.473 4.817 4.350 -0.010 0.000 0.280 113 T C -0.205 174.673 174.700 0.296 0.000 0.990 113 T CA -0.644 61.517 62.100 0.101 0.000 0.960 113 T CB 1.269 70.163 68.868 0.043 0.000 0.939 113 T HN 0.921 nan 8.240 nan 0.000 0.439 114 T N 2.633 117.365 114.554 0.297 0.000 2.860 114 T HA 0.448 4.792 4.350 -0.010 0.000 0.299 114 T C -2.278 172.427 174.700 0.007 0.000 1.045 114 T CA -1.444 60.808 62.100 0.252 0.000 1.071 114 T CB 0.358 69.395 68.868 0.281 0.000 0.985 114 T HN 0.263 nan 8.240 nan 0.000 0.537 115 P HA 0.245 nan 4.420 nan 0.000 0.279 115 P C 0.345 177.459 177.300 -0.310 0.000 1.282 115 P CA -0.259 62.720 63.100 -0.203 0.000 0.788 115 P CB 0.633 32.219 31.700 -0.190 0.000 1.139 116 D N -1.289 118.996 120.400 -0.192 0.000 2.144 116 D HA -0.039 4.595 4.640 -0.010 0.000 0.200 116 D C 0.080 176.264 176.300 -0.193 0.000 0.978 116 D CA 1.258 55.169 54.000 -0.148 0.000 0.833 116 D CB 0.133 40.890 40.800 -0.072 0.000 0.961 116 D HN 0.015 nan 8.370 nan 0.000 0.470 117 V N 0.161 119.933 119.914 -0.238 0.000 2.841 117 V HA 0.349 4.463 4.120 -0.010 0.000 0.310 117 V C -0.852 175.084 176.094 -0.264 0.000 1.090 117 V CA -0.943 61.255 62.300 -0.170 0.000 0.930 117 V CB 1.939 33.742 31.823 -0.034 0.000 1.014 117 V HN -0.089 nan 8.190 nan 0.000 0.425 118 F N 1.400 121.361 119.950 0.017 0.000 2.399 118 F HA 0.598 5.118 4.527 -0.012 0.000 0.334 118 F C 1.389 177.238 175.800 0.083 0.000 1.097 118 F CA -0.014 58.005 58.000 0.032 0.000 1.076 118 F CB 1.742 40.727 39.000 -0.024 0.000 1.162 118 F HN 0.603 nan 8.300 nan 0.000 0.495 119 G N 0.403 109.404 108.800 0.335 0.000 2.662 119 G HA2 0.235 4.189 3.960 -0.010 0.000 0.212 119 G HA3 0.235 4.189 3.960 -0.010 0.000 0.212 119 G C -0.068 174.973 174.900 0.236 0.000 1.141 119 G CA 0.602 45.850 45.100 0.247 0.000 0.797 119 G HN 0.621 nan 8.290 nan 0.000 0.531 120 S N -1.606 114.291 115.700 0.329 0.000 2.596 120 S HA 0.505 4.969 4.470 -0.010 0.000 0.270 120 S C -0.836 173.877 174.600 0.188 0.000 1.155 120 S CA -0.611 57.739 58.200 0.249 0.000 0.827 120 S CB 1.399 64.804 63.200 0.342 0.000 1.130 120 S HN -0.067 nan 8.310 nan 0.000 0.467 121 T N 3.725 118.327 114.554 0.080 0.000 2.834 121 T HA 0.384 4.728 4.350 -0.010 0.000 0.298 121 T C -2.483 172.218 174.700 0.003 0.000 0.966 121 T CA -0.221 61.853 62.100 -0.044 0.000 1.141 121 T CB 0.019 68.865 68.868 -0.036 0.000 0.905 121 T HN 0.442 nan 8.240 nan 0.000 0.535 122 P HA 0.095 nan 4.420 nan 0.000 0.266 122 P C -0.522 176.811 177.300 0.054 0.000 1.195 122 P CA -0.091 63.033 63.100 0.040 0.000 0.768 122 P CB 0.438 32.084 31.700 -0.090 0.000 0.838 123 Q N 2.361 122.230 119.800 0.115 0.000 2.353 123 Q HA 0.488 4.822 4.340 -0.010 0.000 0.268 123 Q C -1.481 174.604 176.000 0.143 0.000 1.045 123 Q CA -0.903 54.980 55.803 0.135 0.000 0.811 123 Q CB 1.266 30.117 28.738 0.188 0.000 1.305 123 Q HN 0.381 nan 8.270 nan 0.000 0.447 124 L N 3.342 124.661 121.223 0.161 0.000 2.255 124 L HA 0.691 5.025 4.340 -0.010 0.000 0.289 124 L C -0.951 176.101 176.870 0.303 0.000 1.046 124 L CA -0.287 54.673 54.840 0.201 0.000 0.816 124 L CB 0.850 43.027 42.059 0.196 0.000 1.197 124 L HN 0.795 nan 8.230 nan 0.000 0.427 125 A N 6.447 129.445 122.820 0.297 0.000 2.305 125 A HA 0.674 4.988 4.320 -0.010 0.000 0.322 125 A C -0.796 176.955 177.584 0.279 0.000 1.187 125 A CA -0.583 51.683 52.037 0.382 0.000 0.825 125 A CB 0.851 20.132 19.000 0.467 0.000 1.164 125 A HN 0.746 nan 8.150 nan 0.000 0.498 126 L N 3.095 124.471 121.223 0.255 0.000 2.313 126 L HA 0.308 4.641 4.340 -0.010 0.000 0.273 126 L C -0.769 176.339 176.870 0.396 0.000 1.028 126 L CA -0.104 54.886 54.840 0.250 0.000 0.871 126 L CB 0.685 42.890 42.059 0.243 0.000 1.242 126 L HN 0.809 nan 8.230 nan 0.000 0.434 127 W N 5.568 126.910 121.300 0.070 0.000 2.336 127 W HA 0.265 4.918 4.660 -0.011 0.000 0.315 127 W C -0.532 176.127 176.519 0.234 0.000 1.016 127 W CA -0.858 56.599 57.345 0.187 0.000 1.318 127 W CB 1.485 31.052 29.460 0.178 0.000 1.247 127 W HN 0.458 nan 8.180 nan 0.000 0.414 128 K N 4.214 124.458 120.400 -0.260 0.000 2.222 128 K HA 0.202 4.515 4.320 -0.010 0.000 0.243 128 K C 1.149 177.390 176.600 -0.599 0.000 1.160 128 K CA 0.009 56.205 56.287 -0.152 0.000 1.090 128 K CB 0.223 32.675 32.500 -0.080 0.000 1.694 128 K HN 0.752 nan 8.250 nan 0.000 0.361 129 G N 2.213 110.655 108.800 -0.597 0.000 2.484 129 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.218 129 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.218 129 G C 0.428 175.264 174.900 -0.108 0.000 1.130 129 G CA 0.027 44.902 45.100 -0.375 0.000 0.784 129 G HN 0.684 nan 8.290 nan 0.000 0.543 130 D N 0.264 120.645 120.400 -0.032 0.000 2.525 130 D HA 0.131 4.765 4.640 -0.010 0.000 0.235 130 D C 1.612 177.882 176.300 -0.050 0.000 1.137 130 D CA 1.107 55.091 54.000 -0.026 0.000 0.868 130 D CB 0.852 41.640 40.800 -0.020 0.000 1.180 130 D HN 0.107 nan 8.370 nan 0.000 0.465 131 T N -0.439 114.085 114.554 -0.051 0.000 3.044 131 T HA 0.168 4.512 4.350 -0.010 0.000 0.260 131 T C 0.891 175.561 174.700 -0.051 0.000 1.019 131 T CA 0.045 62.120 62.100 -0.041 0.000 0.921 131 T CB -0.320 68.536 68.868 -0.019 0.000 1.053 131 T HN 0.352 nan 8.240 nan 0.000 0.533 132 S N 1.499 117.152 115.700 -0.078 0.000 2.612 132 S HA 0.238 4.701 4.470 -0.010 0.000 0.253 132 S C 1.073 175.631 174.600 -0.069 0.000 1.346 132 S CA -0.564 57.584 58.200 -0.088 0.000 0.976 132 S CB 0.680 63.797 63.200 -0.139 0.000 0.949 132 S HN 0.358 nan 8.310 nan 0.000 0.584 133 K N 0.482 120.842 120.400 -0.066 0.000 2.439 133 K HA 0.165 4.479 4.320 -0.010 0.000 0.197 133 K C 0.868 177.436 176.600 -0.054 0.000 1.041 133 K CA 0.539 56.795 56.287 -0.053 0.000 0.970 133 K CB -0.510 31.962 32.500 -0.047 0.000 0.773 133 K HN 0.698 nan 8.250 nan 0.000 0.479 134 A N 2.099 124.879 122.820 -0.067 0.000 2.540 134 A HA 0.016 4.330 4.320 -0.010 0.000 0.239 134 A C -0.463 177.130 177.584 0.015 0.000 1.061 134 A CA -0.043 51.972 52.037 -0.037 0.000 0.758 134 A CB -0.139 18.814 19.000 -0.078 0.000 0.991 134 A HN 0.320 nan 8.150 nan 0.000 0.502 135 N N 0.170 118.821 118.700 -0.081 0.000 2.524 135 N HA 0.493 5.227 4.740 -0.010 0.000 0.283 135 N C -0.727 174.540 175.510 -0.405 0.000 1.142 135 N CA -0.534 52.403 53.050 -0.188 0.000 0.984 135 N CB 1.233 39.602 38.487 -0.197 0.000 1.155 135 N HN 0.565 nan 8.380 nan 0.000 0.467 136 L N 2.597 123.501 121.223 -0.532 0.000 2.322 136 L HA 0.475 4.808 4.340 -0.010 0.000 0.281 136 L C -1.666 174.782 176.870 -0.704 0.000 1.014 136 L CA -0.682 53.589 54.840 -0.949 0.000 0.815 136 L CB 0.383 41.763 42.059 -1.131 0.000 1.247 136 L HN 0.429 nan 8.230 nan 0.000 0.421 137 Y N 4.361 124.202 120.300 -0.764 0.000 2.377 137 Y HA 0.730 5.273 4.550 -0.011 0.000 0.339 137 Y C -0.072 175.459 175.900 -0.616 0.000 1.011 137 Y CA -1.235 56.504 58.100 -0.601 0.000 1.093 137 Y CB 1.826 39.969 38.460 -0.528 0.000 1.201 137 Y HN 0.422 nan 8.280 nan 0.000 0.455 138 V N 3.389 123.158 119.914 -0.242 0.000 2.888 138 V HA 0.747 4.861 4.120 -0.010 0.000 0.309 138 V C -1.682 174.504 176.094 0.152 0.000 1.114 138 V CA -0.273 61.970 62.300 -0.096 0.000 0.940 138 V CB 2.307 33.919 31.823 -0.351 0.000 1.021 138 V HN 0.859 nan 8.190 nan 0.000 0.426 139 D N 2.434 123.059 120.400 0.376 0.000 2.622 139 D HA 0.360 4.994 4.640 -0.010 0.000 0.255 139 D C -1.261 175.247 176.300 0.347 0.000 1.246 139 D CA 0.192 54.422 54.000 0.384 0.000 0.795 139 D CB 2.060 42.970 40.800 0.184 0.000 1.369 139 D HN 0.722 nan 8.370 nan 0.000 0.425 140 D N 0.454 120.980 120.400 0.211 0.000 2.812 140 D HA -0.110 4.524 4.640 -0.010 0.000 0.237 140 D C -0.300 176.045 176.300 0.076 0.000 1.162 140 D CA 0.507 54.568 54.000 0.102 0.000 0.740 140 D CB -1.202 39.789 40.800 0.319 0.000 1.000 140 D HN 0.090 nan 8.370 nan 0.000 0.416 141 V N 0.811 120.737 119.914 0.020 0.000 2.583 141 V HA 0.262 4.376 4.120 -0.010 0.000 0.287 141 V C 0.318 176.381 176.094 -0.052 0.000 1.051 141 V CA 0.017 62.391 62.300 0.124 0.000 1.010 141 V CB 0.669 32.640 31.823 0.246 0.000 0.988 141 V HN 0.125 nan 8.190 nan 0.000 0.478 142 Y N 4.386 124.841 120.300 0.259 0.000 2.425 142 Y HA 0.708 5.256 4.550 -0.004 0.000 0.344 142 Y C -0.402 175.626 175.900 0.213 0.000 0.969 142 Y CA -0.906 57.330 58.100 0.226 0.000 1.052 142 Y CB 1.988 40.597 38.460 0.249 0.000 1.215 142 Y HN 0.480 nan 8.280 nan 0.000 0.451 143 L N 4.301 125.729 121.223 0.343 0.000 2.457 143 L HA 0.769 5.103 4.340 -0.010 0.000 0.266 143 L C -1.816 175.227 176.870 0.288 0.000 0.979 143 L CA -0.580 54.434 54.840 0.290 0.000 0.857 143 L CB 1.382 43.563 42.059 0.203 0.000 1.213 143 L HN 0.420 nan 8.230 nan 0.000 0.418 144 V N 4.413 124.512 119.914 0.308 0.000 2.638 144 V HA 0.462 4.576 4.120 -0.010 0.000 0.306 144 V C 0.153 176.356 176.094 0.181 0.000 1.052 144 V CA -0.749 61.695 62.300 0.241 0.000 0.885 144 V CB 1.872 33.797 31.823 0.169 0.000 0.999 144 V HN 0.780 nan 8.190 nan 0.000 0.424 145 E N 0.000 120.249 120.200 0.081 0.000 2.725 145 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 145 E CA 0.000 56.228 56.400 -0.287 0.000 0.976 145 E CB 0.000 29.544 29.700 -0.260 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440