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 1ljg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 2 V N 4.838 124.743 119.914 -0.016 0.000 2.313 2 V HA 0.418 4.536 4.120 -0.003 0.000 0.278 2 V C -0.445 175.674 176.094 0.042 0.000 1.017 2 V CA -0.599 61.755 62.300 0.091 0.000 0.823 2 V CB 0.419 32.295 31.823 0.088 0.000 1.010 2 V HN 0.556 nan 8.190 nan 0.000 0.443 3 F N 2.741 122.715 119.950 0.040 0.000 2.459 3 F HA 0.528 5.053 4.527 -0.003 0.000 0.346 3 F C 1.356 177.094 175.800 -0.103 0.000 1.128 3 F CA 0.583 58.545 58.000 -0.064 0.000 1.268 3 F CB 0.775 39.674 39.000 -0.169 0.000 1.161 3 F HN 0.540 nan 8.300 nan 0.000 0.583 4 G N 2.029 110.860 108.800 0.052 0.000 2.537 4 G HA2 0.204 4.162 3.960 -0.003 0.000 0.273 4 G HA3 0.204 4.162 3.960 -0.003 0.000 0.273 4 G C 0.775 175.568 174.900 -0.178 0.000 1.189 4 G CA -0.574 44.525 45.100 -0.001 0.000 0.881 4 G HN 0.764 nan 8.290 nan 0.000 0.535 5 R N -0.378 120.021 120.500 -0.168 0.000 2.070 5 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 5 R C 2.464 178.649 176.300 -0.192 0.000 1.138 5 R CA 2.179 58.099 56.100 -0.300 0.000 0.936 5 R CB -0.647 29.693 30.300 0.068 0.000 0.839 5 R HN 0.547 nan 8.270 nan 0.000 0.429 6 C N 0.578 119.842 119.300 -0.060 0.000 2.435 6 C HA -0.023 4.435 4.460 -0.003 0.000 0.279 6 C C 2.499 177.472 174.990 -0.027 0.000 1.321 6 C CA 0.688 59.690 59.018 -0.027 0.000 1.752 6 C CB -0.797 26.945 27.740 0.003 0.000 1.959 6 C HN 0.662 nan 8.230 nan 0.000 0.500 7 E N 0.822 121.019 120.200 -0.006 0.000 2.085 7 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 7 E C 2.032 178.692 176.600 0.100 0.000 0.994 7 E CA 1.284 57.729 56.400 0.075 0.000 0.801 7 E CB -0.189 29.581 29.700 0.117 0.000 0.743 7 E HN 0.516 nan 8.360 nan 0.000 0.453 8 L N 0.814 122.012 121.223 -0.041 0.000 2.056 8 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 8 L C 2.332 179.056 176.870 -0.243 0.000 1.078 8 L CA 2.089 56.725 54.840 -0.340 0.000 0.749 8 L CB -0.820 40.863 42.059 -0.627 0.000 0.901 8 L HN 0.194 nan 8.230 nan 0.000 0.433 9 A N -0.204 122.518 122.820 -0.162 0.000 1.892 9 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 9 A C 2.471 180.023 177.584 -0.052 0.000 1.188 9 A CA 2.333 54.324 52.037 -0.077 0.000 0.631 9 A CB -1.330 17.659 19.000 -0.018 0.000 0.822 9 A HN 0.599 nan 8.150 nan 0.000 0.447 10 A N -0.339 122.462 122.820 -0.031 0.000 1.877 10 A HA 0.136 4.454 4.320 -0.003 0.000 0.216 10 A C 2.550 180.133 177.584 -0.002 0.000 1.186 10 A CA 2.340 54.373 52.037 -0.006 0.000 0.620 10 A CB -1.132 17.877 19.000 0.015 0.000 0.822 10 A HN 1.175 nan 8.150 nan 0.000 0.443 11 A N -0.535 122.281 122.820 -0.006 0.000 1.902 11 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 11 A C 2.282 179.876 177.584 0.017 0.000 1.181 11 A CA 1.914 53.967 52.037 0.027 0.000 0.623 11 A CB -0.560 18.415 19.000 -0.041 0.000 0.818 11 A HN 0.554 nan 8.150 nan 0.000 0.443 12 M N -1.042 118.485 119.600 -0.121 0.000 2.132 12 M HA -0.120 4.358 4.480 -0.003 0.000 0.263 12 M C 2.281 178.515 176.300 -0.109 0.000 1.065 12 M CA 1.949 57.147 55.300 -0.170 0.000 1.122 12 M CB -0.338 32.128 32.600 -0.223 0.000 1.365 12 M HN 0.465 nan 8.290 nan 0.000 0.411 13 K N 0.712 121.073 120.400 -0.065 0.000 2.097 13 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 13 K C 2.131 178.703 176.600 -0.046 0.000 1.049 13 K CA 1.383 57.642 56.287 -0.046 0.000 0.933 13 K CB -0.072 32.417 32.500 -0.017 0.000 0.717 13 K HN 0.147 nan 8.250 nan 0.000 0.442 14 R N -0.426 120.056 120.500 -0.030 0.000 2.120 14 R HA -0.126 4.213 4.340 -0.003 0.000 0.234 14 R C 0.870 177.060 176.300 -0.184 0.000 1.123 14 R CA 1.615 57.665 56.100 -0.083 0.000 0.975 14 R CB -0.082 30.180 30.300 -0.063 0.000 0.866 14 R HN 0.353 nan 8.270 nan 0.000 0.446 15 H N -1.430 117.555 119.070 -0.142 0.000 2.538 15 H HA 0.251 4.805 4.556 -0.003 0.000 0.286 15 H C 0.620 175.818 175.328 -0.218 0.000 1.035 15 H CA 0.637 56.580 56.048 -0.175 0.000 1.169 15 H CB 0.906 30.541 29.762 -0.212 0.000 1.417 15 H HN 0.489 nan 8.280 nan 0.000 0.567 16 G N 0.635 109.372 108.800 -0.106 0.000 2.176 16 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.252 16 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.252 16 G C 0.868 175.660 174.900 -0.179 0.000 1.024 16 G CA 0.455 45.491 45.100 -0.106 0.000 0.755 16 G HN 0.479 nan 8.290 nan 0.000 0.507 17 L N -0.413 120.628 121.223 -0.304 0.000 2.446 17 L HA 0.159 4.498 4.340 -0.003 0.000 0.219 17 L C 1.338 178.078 176.870 -0.216 0.000 1.116 17 L CA 0.313 54.819 54.840 -0.557 0.000 0.844 17 L CB 0.055 41.500 42.059 -1.022 0.000 0.970 17 L HN 0.287 nan 8.230 nan 0.000 0.457 18 D N 1.237 121.613 120.400 -0.040 0.000 2.389 18 D HA -0.035 4.604 4.640 -0.003 0.000 0.263 18 D C 0.433 176.835 176.300 0.170 0.000 1.255 18 D CA 0.602 54.667 54.000 0.107 0.000 0.914 18 D CB -0.148 40.695 40.800 0.071 0.000 1.116 18 D HN 0.200 nan 8.370 nan 0.000 0.502 19 N N 1.577 120.440 118.700 0.272 0.000 2.925 19 N HA -0.308 4.430 4.740 -0.003 0.000 0.244 19 N C -0.753 174.907 175.510 0.250 0.000 1.000 19 N CA 0.122 53.309 53.050 0.230 0.000 0.895 19 N CB -1.500 37.062 38.487 0.125 0.000 1.119 19 N HN 0.479 nan 8.380 nan 0.000 0.569 20 Y N 2.484 122.914 120.300 0.215 0.000 2.650 20 Y HA -0.000 4.548 4.550 -0.003 0.000 0.331 20 Y C 1.095 177.185 175.900 0.316 0.000 1.165 20 Y CA 0.524 58.731 58.100 0.178 0.000 1.473 20 Y CB 0.337 38.825 38.460 0.047 0.000 1.224 20 Y HN 0.028 nan 8.280 nan 0.000 0.533 21 R N 3.663 124.019 120.500 -0.240 0.000 3.770 21 R HA -0.210 4.128 4.340 -0.003 0.000 0.305 21 R C 0.985 177.268 176.300 -0.028 0.000 1.184 21 R CA 1.001 57.047 56.100 -0.089 0.000 0.823 21 R CB -2.276 28.097 30.300 0.122 0.000 1.285 21 R HN 1.482 nan 8.270 nan 0.000 0.499 22 G N -1.326 107.455 108.800 -0.031 0.000 2.159 22 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.256 22 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.256 22 G C -0.282 174.512 174.900 -0.177 0.000 0.977 22 G CA 0.442 45.464 45.100 -0.130 0.000 0.652 22 G HN 0.353 nan 8.290 nan 0.000 0.531 23 Y N 2.346 122.741 120.300 0.159 0.000 2.434 23 Y HA 0.532 5.080 4.550 -0.003 0.000 0.341 23 Y C 1.225 177.285 175.900 0.268 0.000 0.965 23 Y CA -0.384 57.801 58.100 0.140 0.000 1.205 23 Y CB 1.085 39.530 38.460 -0.024 0.000 1.121 23 Y HN 0.401 nan 8.280 nan 0.000 0.507 24 S N 2.401 118.280 115.700 0.298 0.000 2.559 24 S HA -0.078 4.391 4.470 -0.003 0.000 0.282 24 S C 1.252 176.075 174.600 0.371 0.000 1.336 24 S CA -0.678 57.687 58.200 0.276 0.000 1.037 24 S CB 0.670 63.988 63.200 0.197 0.000 0.853 24 S HN 0.772 nan 8.310 nan 0.000 0.523 25 L N 3.248 124.662 121.223 0.319 0.000 2.081 25 L HA 0.039 4.377 4.340 -0.003 0.000 0.212 25 L C 2.441 179.488 176.870 0.296 0.000 1.080 25 L CA 2.516 57.548 54.840 0.320 0.000 0.754 25 L CB -1.577 40.588 42.059 0.175 0.000 0.893 25 L HN 1.012 nan 8.230 nan 0.000 0.433 26 G N -0.841 108.112 108.800 0.255 0.000 2.442 26 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.219 26 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.219 26 G C 1.521 176.555 174.900 0.224 0.000 1.141 26 G CA 0.865 46.133 45.100 0.280 0.000 0.763 26 G HN 0.482 nan 8.290 nan 0.000 0.554 27 N N 0.219 119.033 118.700 0.189 0.000 2.120 27 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 27 N C 1.984 177.407 175.510 -0.145 0.000 1.024 27 N CA 1.285 54.390 53.050 0.092 0.000 0.852 27 N CB -0.302 38.193 38.487 0.014 0.000 1.003 27 N HN 0.596 nan 8.380 nan 0.000 0.424 28 W N 1.058 122.314 121.300 -0.074 0.000 2.409 28 W HA -0.006 4.652 4.660 -0.004 0.000 0.299 28 W C 2.352 178.745 176.519 -0.210 0.000 1.203 28 W CA 0.041 57.247 57.345 -0.232 0.000 1.298 28 W CB -0.807 28.513 29.460 -0.234 0.000 1.127 28 W HN -0.196 nan 8.180 nan 0.000 0.528 29 V N -0.393 119.572 119.914 0.084 0.000 2.343 29 V HA -0.332 3.786 4.120 -0.003 0.000 0.247 29 V C 2.171 178.141 176.094 -0.206 0.000 1.051 29 V CA 1.752 64.061 62.300 0.015 0.000 1.036 29 V CB -1.201 30.685 31.823 0.105 0.000 0.654 29 V HN 0.422 nan 8.190 nan 0.000 0.451 30 c N 0.267 118.608 118.600 -0.431 0.000 2.440 30 c HA -0.045 4.523 4.570 -0.003 0.000 0.278 30 c C 3.065 176.868 174.090 -0.477 0.000 1.295 30 c CA 0.782 56.553 56.329 -0.930 0.000 1.738 30 c CB -1.162 40.936 42.510 -0.688 0.000 1.987 30 c HN 0.583 nan 8.230 nan 0.000 0.492 31 A N 0.322 123.030 122.820 -0.187 0.000 1.898 31 A HA 0.120 4.438 4.320 -0.003 0.000 0.216 31 A C 2.467 179.929 177.584 -0.202 0.000 1.181 31 A CA 2.110 54.078 52.037 -0.116 0.000 0.620 31 A CB -1.161 17.651 19.000 -0.313 0.000 0.819 31 A HN 0.790 nan 8.150 nan 0.000 0.442 32 A N -0.358 122.338 122.820 -0.206 0.000 1.933 32 A HA -0.163 4.156 4.320 -0.003 0.000 0.218 32 A C 2.172 179.596 177.584 -0.267 0.000 1.175 32 A CA 1.995 53.958 52.037 -0.123 0.000 0.628 32 A CB -0.410 18.609 19.000 0.032 0.000 0.814 32 A HN 0.373 nan 8.150 nan 0.000 0.444 33 K N -0.660 119.393 120.400 -0.578 0.000 2.026 33 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 33 K C 1.439 177.511 176.600 -0.879 0.000 1.048 33 K CA 1.652 57.180 56.287 -1.266 0.000 0.929 33 K CB -0.459 31.063 32.500 -1.629 0.000 0.713 33 K HN 0.430 nan 8.250 nan 0.000 0.439 34 F N 1.409 121.140 119.950 -0.366 0.000 2.664 34 F HA 0.096 4.621 4.527 -0.003 0.000 0.296 34 F C 2.290 178.015 175.800 -0.126 0.000 1.125 34 F CA 0.395 58.265 58.000 -0.216 0.000 1.444 34 F CB -0.021 38.874 39.000 -0.175 0.000 1.114 34 F HN 0.039 nan 8.300 nan 0.000 0.576 35 E N -0.238 119.972 120.200 0.018 0.000 2.086 35 E HA -0.042 4.306 4.350 -0.003 0.000 0.190 35 E C 1.769 178.378 176.600 0.015 0.000 0.975 35 E CA 1.550 57.982 56.400 0.053 0.000 0.813 35 E CB -0.180 29.556 29.700 0.062 0.000 0.768 35 E HN 0.378 nan 8.360 nan 0.000 0.457 36 S N -0.700 114.971 115.700 -0.048 0.000 2.911 36 S HA 0.098 4.566 4.470 -0.003 0.000 0.261 36 S C 0.266 174.816 174.600 -0.084 0.000 1.021 36 S CA 0.082 58.264 58.200 -0.030 0.000 1.222 36 S CB 0.008 63.220 63.200 0.019 0.000 1.171 36 S HN 0.079 nan 8.310 nan 0.000 0.669 37 N N 1.484 120.036 118.700 -0.247 0.000 2.727 37 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 37 N C -0.455 174.908 175.510 -0.245 0.000 1.048 37 N CA 0.905 53.712 53.050 -0.405 0.000 0.714 37 N CB -2.359 36.014 38.487 -0.190 0.000 0.959 37 N HN 0.617 nan 8.380 nan 0.000 0.544 38 F N -3.939 115.989 119.950 -0.037 0.000 3.034 38 F HA -0.282 4.243 4.527 -0.003 0.000 0.286 38 F C 0.771 176.633 175.800 0.105 0.000 0.804 38 F CA 0.758 58.772 58.000 0.023 0.000 1.161 38 F CB -2.175 36.864 39.000 0.064 0.000 1.317 38 F HN 0.457 nan 8.300 nan 0.000 0.453 39 N N 0.770 119.594 118.700 0.206 0.000 2.457 39 N HA 0.302 5.041 4.740 -0.003 0.000 0.250 39 N C 1.132 176.733 175.510 0.152 0.000 0.982 39 N CA 0.472 53.621 53.050 0.165 0.000 0.941 39 N CB 1.146 39.690 38.487 0.095 0.000 1.120 39 N HN 0.196 nan 8.380 nan 0.000 0.505 40 T N 0.534 115.199 114.554 0.185 0.000 3.007 40 T HA -0.104 4.244 4.350 -0.003 0.000 0.270 40 T C 0.908 175.680 174.700 0.120 0.000 1.107 40 T CA 1.082 63.278 62.100 0.159 0.000 1.118 40 T CB -0.015 68.968 68.868 0.190 0.000 0.889 40 T HN 0.470 nan 8.240 nan 0.000 0.506 41 Q N 0.738 120.599 119.800 0.102 0.000 2.392 41 Q HA 0.422 4.761 4.340 -0.003 0.000 0.203 41 Q C 1.068 177.115 176.000 0.078 0.000 0.917 41 Q CA 0.198 56.055 55.803 0.089 0.000 0.939 41 Q CB 0.053 28.832 28.738 0.068 0.000 1.063 41 Q HN 0.732 nan 8.270 nan 0.000 0.516 42 A N 2.286 125.148 122.820 0.071 0.000 2.546 42 A HA 0.245 4.564 4.320 -0.003 0.000 0.243 42 A C 0.494 178.089 177.584 0.018 0.000 1.063 42 A CA 0.576 52.638 52.037 0.042 0.000 0.757 42 A CB -0.025 19.000 19.000 0.041 0.000 0.991 42 A HN 0.257 nan 8.150 nan 0.000 0.503 43 T N -0.087 114.447 114.554 -0.032 0.000 2.916 43 T HA 0.619 4.967 4.350 -0.003 0.000 0.305 43 T C -0.943 173.685 174.700 -0.121 0.000 1.119 43 T CA -0.855 61.162 62.100 -0.139 0.000 1.008 43 T CB 1.537 70.299 68.868 -0.178 0.000 1.129 43 T HN 0.726 nan 8.240 nan 0.000 0.480 44 N N 0.727 119.328 118.700 -0.166 0.000 2.454 44 N HA 0.411 5.149 4.740 -0.003 0.000 0.291 44 N C -0.947 174.489 175.510 -0.123 0.000 1.079 44 N CA -0.672 52.318 53.050 -0.100 0.000 0.893 44 N CB 1.519 39.978 38.487 -0.046 0.000 1.512 44 N HN 0.503 nan 8.380 nan 0.000 0.497 45 R N 2.493 122.939 120.500 -0.090 0.000 2.390 45 R HA 0.381 4.720 4.340 -0.003 0.000 0.291 45 R C -0.733 175.540 176.300 -0.045 0.000 1.070 45 R CA -0.217 55.837 56.100 -0.076 0.000 1.014 45 R CB 0.142 30.409 30.300 -0.054 0.000 1.007 45 R HN 0.703 nan 8.270 nan 0.000 0.466 46 N N 0.392 119.070 118.700 -0.038 0.000 2.472 46 N HA 0.104 4.842 4.740 -0.003 0.000 0.289 46 N C 0.727 176.224 175.510 -0.022 0.000 1.156 46 N CA -0.166 52.872 53.050 -0.021 0.000 0.940 46 N CB 1.537 40.015 38.487 -0.014 0.000 1.200 46 N HN 0.514 nan 8.380 nan 0.000 0.511 47 T N -3.080 111.466 114.554 -0.014 0.000 3.113 47 T HA -0.118 4.230 4.350 -0.003 0.000 0.263 47 T C 0.660 175.347 174.700 -0.021 0.000 1.143 47 T CA 0.702 62.794 62.100 -0.015 0.000 1.090 47 T CB -0.232 68.631 68.868 -0.007 0.000 0.922 47 T HN 0.550 nan 8.240 nan 0.000 0.521 48 D N 0.418 120.800 120.400 -0.030 0.000 2.339 48 D HA 0.272 4.910 4.640 -0.003 0.000 0.217 48 D C 1.595 177.858 176.300 -0.061 0.000 1.050 48 D CA 0.357 54.329 54.000 -0.047 0.000 0.856 48 D CB -0.596 40.167 40.800 -0.061 0.000 0.922 48 D HN 0.513 nan 8.370 nan 0.000 0.518 49 G N -0.064 108.707 108.800 -0.049 0.000 2.176 49 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.232 49 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.232 49 G C 0.363 175.233 174.900 -0.049 0.000 0.986 49 G CA 0.320 45.392 45.100 -0.047 0.000 0.643 49 G HN 0.831 nan 8.290 nan 0.000 0.522 50 S N -0.620 115.043 115.700 -0.062 0.000 2.713 50 S HA 0.868 5.337 4.470 -0.003 0.000 0.283 50 S C -0.186 174.400 174.600 -0.024 0.000 1.161 50 S CA 0.417 58.588 58.200 -0.048 0.000 0.999 50 S CB 2.535 65.674 63.200 -0.102 0.000 1.039 50 S HN 0.694 nan 8.310 nan 0.000 0.548 51 T N 1.396 115.956 114.554 0.009 0.000 2.909 51 T HA 0.487 4.835 4.350 -0.003 0.000 0.299 51 T C -1.739 172.878 174.700 -0.139 0.000 1.073 51 T CA -0.746 61.276 62.100 -0.130 0.000 0.999 51 T CB 1.470 70.163 68.868 -0.293 0.000 1.098 51 T HN 0.636 nan 8.240 nan 0.000 0.477 52 D N 1.467 121.741 120.400 -0.210 0.000 2.198 52 D HA 0.425 5.064 4.640 -0.003 0.000 0.245 52 D C -0.906 175.257 176.300 -0.228 0.000 1.079 52 D CA -0.004 53.962 54.000 -0.056 0.000 0.854 52 D CB 1.084 41.898 40.800 0.024 0.000 1.148 52 D HN 0.406 nan 8.370 nan 0.000 0.456 53 Y N 0.235 120.595 120.300 0.100 0.000 2.446 53 Y HA 0.511 5.058 4.550 -0.003 0.000 0.345 53 Y C 1.159 177.110 175.900 0.085 0.000 0.984 53 Y CA -0.442 57.708 58.100 0.084 0.000 1.058 53 Y CB 2.103 40.610 38.460 0.077 0.000 1.220 53 Y HN 0.635 nan 8.280 nan 0.000 0.455 54 G N 1.723 110.657 108.800 0.222 0.000 2.741 54 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.222 54 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.222 54 G C 0.629 175.592 174.900 0.105 0.000 1.364 54 G CA -0.040 45.150 45.100 0.151 0.000 0.866 54 G HN 0.920 nan 8.290 nan 0.000 0.555 55 I N -0.436 120.178 120.570 0.074 0.000 2.399 55 I HA -0.050 4.118 4.170 -0.003 0.000 0.254 55 I C 1.984 178.107 176.117 0.010 0.000 1.146 55 I CA 1.779 63.102 61.300 0.039 0.000 1.412 55 I CB -0.125 37.865 38.000 -0.017 0.000 1.076 55 I HN 0.390 nan 8.210 nan 0.000 0.432 56 L N 0.405 121.649 121.223 0.035 0.000 2.857 56 L HA 0.201 4.539 4.340 -0.003 0.000 0.249 56 L C 0.017 177.043 176.870 0.261 0.000 1.172 56 L CA -0.220 54.647 54.840 0.046 0.000 0.980 56 L CB 0.171 42.226 42.059 -0.007 0.000 1.299 56 L HN 0.175 nan 8.230 nan 0.000 0.535 57 Q N 1.256 121.177 119.800 0.202 0.000 2.437 57 Q HA -0.184 4.154 4.340 -0.003 0.000 0.354 57 Q C -0.217 175.946 176.000 0.272 0.000 1.402 57 Q CA 1.029 56.962 55.803 0.217 0.000 1.020 57 Q CB -1.598 27.255 28.738 0.193 0.000 1.220 57 Q HN 0.498 nan 8.270 nan 0.000 0.368 58 I N 1.100 121.837 120.570 0.278 0.000 2.441 58 I HA 0.065 4.233 4.170 -0.003 0.000 0.287 58 I C 1.320 177.639 176.117 0.336 0.000 1.049 58 I CA -0.056 61.400 61.300 0.258 0.000 1.381 58 I CB 0.588 38.716 38.000 0.214 0.000 1.409 58 I HN 0.186 nan 8.210 nan 0.000 0.523 59 N N 3.950 122.872 118.700 0.370 0.000 2.497 59 N HA -0.014 4.724 4.740 -0.003 0.000 0.271 59 N C 1.050 176.794 175.510 0.391 0.000 1.142 59 N CA -0.021 53.258 53.050 0.381 0.000 0.965 59 N CB 1.186 39.915 38.487 0.403 0.000 1.077 59 N HN 0.732 nan 8.380 nan 0.000 0.462 60 S N 3.509 119.379 115.700 0.284 0.000 2.481 60 S HA -0.103 4.365 4.470 -0.003 0.000 0.231 60 S C 1.744 176.337 174.600 -0.011 0.000 0.996 60 S CA 0.346 58.657 58.200 0.185 0.000 0.942 60 S CB -0.023 63.325 63.200 0.248 0.000 0.768 60 S HN 0.727 nan 8.310 nan 0.000 0.520 61 R N -0.342 120.056 120.500 -0.170 0.000 2.148 61 R HA -0.001 4.337 4.340 -0.003 0.000 0.227 61 R C 1.217 177.127 176.300 -0.649 0.000 1.103 61 R CA 1.663 57.429 56.100 -0.557 0.000 0.983 61 R CB -0.083 29.581 30.300 -1.060 0.000 0.874 61 R HN 0.621 nan 8.270 nan 0.000 0.451 62 W N -2.584 118.580 121.300 -0.226 0.000 2.977 62 W HA 0.155 4.813 4.660 -0.004 0.000 0.236 62 W C 0.701 176.809 176.519 -0.685 0.000 1.053 62 W CA -0.474 56.538 57.345 -0.556 0.000 1.375 62 W CB -0.441 28.473 29.460 -0.911 0.000 0.814 62 W HN 0.077 nan 8.180 nan 0.000 0.713 63 W N 1.110 122.547 121.300 0.228 0.000 2.808 63 W HA 0.153 4.814 4.660 0.001 0.000 0.266 63 W C 0.939 177.502 176.519 0.072 0.000 1.247 63 W CA 0.545 57.970 57.345 0.135 0.000 1.440 63 W CB -0.128 29.408 29.460 0.126 0.000 1.040 63 W HN -0.321 nan 8.180 nan 0.000 0.606 64 C N -0.788 118.641 119.300 0.216 0.000 3.171 64 C HA 0.639 5.097 4.460 -0.003 0.000 0.308 64 C C -0.632 174.364 174.990 0.011 0.000 1.334 64 C CA -1.392 57.679 59.018 0.088 0.000 1.473 64 C CB 0.978 28.741 27.740 0.039 0.000 1.866 64 C HN 0.159 nan 8.230 nan 0.000 0.465 65 N N 0.947 119.630 118.700 -0.030 0.000 2.425 65 N HA 0.464 5.202 4.740 -0.003 0.000 0.268 65 N C 0.031 175.492 175.510 -0.081 0.000 0.991 65 N CA -0.098 52.926 53.050 -0.044 0.000 0.931 65 N CB 0.921 39.389 38.487 -0.031 0.000 1.130 65 N HN 0.846 nan 8.380 nan 0.000 0.493 66 D N 2.181 122.544 120.400 -0.062 0.000 2.469 66 D HA 0.188 4.826 4.640 -0.003 0.000 0.215 66 D C 1.087 177.379 176.300 -0.013 0.000 1.154 66 D CA 0.036 54.001 54.000 -0.059 0.000 0.832 66 D CB -0.431 40.363 40.800 -0.011 0.000 1.008 66 D HN 0.673 nan 8.370 nan 0.000 0.506 67 G N 2.221 111.009 108.800 -0.020 0.000 2.186 67 G HA2 -0.390 3.569 3.960 -0.003 0.000 0.266 67 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.266 67 G C 0.822 175.717 174.900 -0.008 0.000 0.982 67 G CA 0.696 45.787 45.100 -0.014 0.000 0.670 67 G HN 0.658 nan 8.290 nan 0.000 0.533 68 R N -0.890 119.611 120.500 0.000 0.000 2.615 68 R HA 0.344 4.682 4.340 -0.003 0.000 0.448 68 R C -0.651 175.642 176.300 -0.011 0.000 1.009 68 R CA 0.067 56.167 56.100 0.000 0.000 1.111 68 R CB 0.066 30.377 30.300 0.017 0.000 1.461 68 R HN 0.165 nan 8.270 nan 0.000 0.587 69 T N 3.091 117.627 114.554 -0.030 0.000 2.833 69 T HA 0.371 4.719 4.350 -0.003 0.000 0.297 69 T C -2.687 171.959 174.700 -0.089 0.000 1.015 69 T CA -1.585 60.477 62.100 -0.063 0.000 0.963 69 T CB 2.066 70.888 68.868 -0.076 0.000 0.955 69 T HN 0.021 nan 8.240 nan 0.000 0.449 70 P HA 0.158 nan 4.420 nan 0.000 0.264 70 P C 1.040 178.268 177.300 -0.120 0.000 1.183 70 P CA 0.581 63.628 63.100 -0.088 0.000 0.763 70 P CB 0.253 31.905 31.700 -0.079 0.000 0.807 71 G N 2.291 111.034 108.800 -0.094 0.000 2.416 71 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.301 71 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.301 71 G C 0.323 175.133 174.900 -0.150 0.000 0.985 71 G CA 0.455 45.495 45.100 -0.100 0.000 0.934 71 G HN 0.768 nan 8.290 nan 0.000 0.513 72 S N -1.239 114.372 115.700 -0.149 0.000 2.580 72 S HA 0.673 5.141 4.470 -0.003 0.000 0.274 72 S C 0.348 174.874 174.600 -0.123 0.000 1.329 72 S CA -0.474 57.614 58.200 -0.187 0.000 1.036 72 S CB 2.333 65.447 63.200 -0.144 0.000 0.919 72 S HN 0.719 nan 8.310 nan 0.000 0.515 73 R N 0.730 121.155 120.500 -0.125 0.000 2.787 73 R HA 0.442 4.780 4.340 -0.003 0.000 0.271 73 R C -0.944 175.319 176.300 -0.061 0.000 0.993 73 R CA -0.681 55.379 56.100 -0.068 0.000 0.993 73 R CB 0.871 31.151 30.300 -0.034 0.000 1.155 73 R HN 0.747 nan 8.270 nan 0.000 0.486 74 N N 3.459 122.139 118.700 -0.034 0.000 2.757 74 N HA 0.149 4.887 4.740 -0.003 0.000 0.296 74 N C 0.344 175.870 175.510 0.026 0.000 1.874 74 N CA -0.114 52.938 53.050 0.003 0.000 0.885 74 N CB 0.353 38.843 38.487 0.005 0.000 1.242 74 N HN 0.661 nan 8.380 nan 0.000 0.488 75 L N -0.780 120.446 121.223 0.005 0.000 2.265 75 L HA -0.111 4.228 4.340 -0.003 0.000 0.215 75 L C 1.334 178.309 176.870 0.175 0.000 1.117 75 L CA 0.860 55.730 54.840 0.050 0.000 0.782 75 L CB -0.165 41.848 42.059 -0.078 0.000 0.914 75 L HN 0.459 nan 8.230 nan 0.000 0.441 76 c N -0.479 118.261 118.600 0.233 0.000 2.697 76 c HA 0.132 4.700 4.570 -0.003 0.000 0.267 76 c C 1.398 175.556 174.090 0.113 0.000 1.278 76 c CA -0.544 55.909 56.329 0.207 0.000 1.708 76 c CB -1.409 41.250 42.510 0.249 0.000 1.860 76 c HN 0.661 nan 8.230 nan 0.000 0.589 77 N N 1.306 120.058 118.700 0.085 0.000 2.738 77 N HA -0.203 4.535 4.740 -0.003 0.000 0.249 77 N C -0.819 174.713 175.510 0.037 0.000 1.047 77 N CA 1.339 54.419 53.050 0.049 0.000 0.707 77 N CB -1.152 37.361 38.487 0.043 0.000 0.937 77 N HN 0.668 nan 8.380 nan 0.000 0.545 78 I N -3.592 116.999 120.570 0.035 0.000 2.918 78 I HA 0.663 4.832 4.170 -0.003 0.000 0.301 78 I C -2.764 173.346 176.117 -0.012 0.000 1.312 78 I CA -2.093 59.215 61.300 0.013 0.000 1.007 78 I CB 1.937 39.949 38.000 0.019 0.000 1.281 78 I HN -0.204 nan 8.210 nan 0.000 0.440 79 P HA 0.170 nan 4.420 nan 0.000 0.279 79 P C 0.387 177.608 177.300 -0.132 0.000 1.239 79 P CA -0.192 62.864 63.100 -0.075 0.000 0.789 79 P CB 1.326 32.990 31.700 -0.060 0.000 0.933 80 C N 1.595 120.742 119.300 -0.255 0.000 2.410 80 C HA -0.126 4.332 4.460 -0.003 0.000 0.281 80 C C 2.937 177.671 174.990 -0.428 0.000 1.318 80 C CA 1.733 60.449 59.018 -0.504 0.000 1.776 80 C CB -1.951 25.085 27.740 -1.174 0.000 1.942 80 C HN 0.711 nan 8.230 nan 0.000 0.508 81 S N 1.876 117.417 115.700 -0.264 0.000 2.419 81 S HA -0.086 4.382 4.470 -0.003 0.000 0.233 81 S C 1.886 176.456 174.600 -0.051 0.000 1.016 81 S CA 1.267 59.399 58.200 -0.113 0.000 0.974 81 S CB -0.475 62.690 63.200 -0.060 0.000 0.786 81 S HN 0.653 nan 8.310 nan 0.000 0.492 82 A N 1.483 124.269 122.820 -0.057 0.000 2.121 82 A HA 0.280 4.598 4.320 -0.003 0.000 0.218 82 A C 2.058 179.640 177.584 -0.003 0.000 1.154 82 A CA 0.806 52.830 52.037 -0.021 0.000 0.679 82 A CB -0.656 18.332 19.000 -0.019 0.000 0.795 82 A HN 0.584 nan 8.150 nan 0.000 0.458 83 L N -0.924 120.295 121.223 -0.007 0.000 2.591 83 L HA 0.134 4.473 4.340 -0.003 0.000 0.228 83 L C 1.000 177.921 176.870 0.084 0.000 1.133 83 L CA 0.172 55.037 54.840 0.041 0.000 0.880 83 L CB -0.081 42.021 42.059 0.072 0.000 1.033 83 L HN 0.318 nan 8.230 nan 0.000 0.450 84 L N -0.654 120.616 121.223 0.079 0.000 2.818 84 L HA 0.172 4.510 4.340 -0.003 0.000 0.243 84 L C 1.048 177.964 176.870 0.077 0.000 1.185 84 L CA -0.282 54.621 54.840 0.104 0.000 0.988 84 L CB -0.028 42.106 42.059 0.127 0.000 1.292 84 L HN 0.186 nan 8.230 nan 0.000 0.519 85 S N -2.121 113.615 115.700 0.060 0.000 2.632 85 S HA 0.230 4.698 4.470 -0.003 0.000 0.267 85 S C 1.116 175.762 174.600 0.077 0.000 1.276 85 S CA -0.555 57.677 58.200 0.053 0.000 0.998 85 S CB 1.776 64.997 63.200 0.036 0.000 0.953 85 S HN 0.074 nan 8.310 nan 0.000 0.547 86 S N 0.224 115.963 115.700 0.066 0.000 2.489 86 S HA 0.037 4.505 4.470 -0.003 0.000 0.228 86 S C 0.395 175.077 174.600 0.137 0.000 0.995 86 S CA 0.437 58.687 58.200 0.083 0.000 0.934 86 S CB -0.389 62.816 63.200 0.008 0.000 0.771 86 S HN 0.806 nan 8.310 nan 0.000 0.522 87 D N 1.634 122.087 120.400 0.089 0.000 2.274 87 D HA 0.148 4.786 4.640 -0.003 0.000 0.239 87 D C 1.005 177.314 176.300 0.016 0.000 1.104 87 D CA -0.439 53.606 54.000 0.075 0.000 0.840 87 D CB 0.810 41.640 40.800 0.050 0.000 1.100 87 D HN 0.288 nan 8.370 nan 0.000 0.477 88 I N 0.946 121.479 120.570 -0.062 0.000 3.564 88 I HA -0.033 4.135 4.170 -0.003 0.000 0.294 88 I C 1.299 177.236 176.117 -0.300 0.000 1.289 88 I CA -0.142 61.040 61.300 -0.197 0.000 1.325 88 I CB -0.200 37.596 38.000 -0.339 0.000 1.039 88 I HN 0.105 nan 8.210 nan 0.000 0.474 89 T N 2.172 116.565 114.554 -0.269 0.000 2.620 89 T HA -0.290 4.058 4.350 -0.003 0.000 0.267 89 T C 2.169 176.800 174.700 -0.114 0.000 1.044 89 T CA 2.400 64.389 62.100 -0.185 0.000 1.161 89 T CB -0.357 68.534 68.868 0.039 0.000 0.862 89 T HN 0.665 nan 8.240 nan 0.000 0.438 90 A N 1.133 123.914 122.820 -0.066 0.000 1.883 90 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 90 A C 2.648 180.200 177.584 -0.052 0.000 1.186 90 A CA 2.241 54.255 52.037 -0.039 0.000 0.624 90 A CB -0.997 17.995 19.000 -0.014 0.000 0.822 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 S N -0.635 115.023 115.700 -0.071 0.000 2.382 91 S HA -0.112 4.356 4.470 -0.003 0.000 0.228 91 S C 1.890 176.417 174.600 -0.122 0.000 1.027 91 S CA 1.357 59.520 58.200 -0.063 0.000 0.991 91 S CB -0.414 62.750 63.200 -0.059 0.000 0.823 91 S HN 0.346 nan 8.310 nan 0.000 0.469 92 V N 2.939 122.725 119.914 -0.214 0.000 2.307 92 V HA -0.157 3.962 4.120 -0.003 0.000 0.245 92 V C 2.127 178.074 176.094 -0.246 0.000 1.045 92 V CA 1.531 63.653 62.300 -0.296 0.000 1.024 92 V CB -0.735 30.860 31.823 -0.381 0.000 0.651 92 V HN 0.431 nan 8.190 nan 0.000 0.449 93 N N -0.554 118.049 118.700 -0.161 0.000 2.166 93 N HA -0.182 4.556 4.740 -0.003 0.000 0.186 93 N C 1.847 177.307 175.510 -0.084 0.000 1.019 93 N CA 1.751 54.731 53.050 -0.117 0.000 0.856 93 N CB -0.778 37.677 38.487 -0.054 0.000 0.993 93 N HN 0.572 nan 8.380 nan 0.000 0.426 94 c N 0.926 119.491 118.600 -0.058 0.000 2.466 94 c HA 0.183 4.751 4.570 -0.003 0.000 0.278 94 c C 2.794 176.825 174.090 -0.099 0.000 1.288 94 c CA 0.894 57.203 56.329 -0.033 0.000 1.722 94 c CB -1.170 41.347 42.510 0.013 0.000 2.017 94 c HN 0.460 nan 8.230 nan 0.000 0.488 95 A N 0.468 123.253 122.820 -0.057 0.000 1.908 95 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 95 A C 2.208 179.821 177.584 0.049 0.000 1.181 95 A CA 1.905 53.994 52.037 0.086 0.000 0.627 95 A CB -0.642 18.381 19.000 0.039 0.000 0.818 95 A HN 0.762 nan 8.150 nan 0.000 0.445 96 K N -0.574 119.739 120.400 -0.145 0.000 2.152 96 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 96 K C 2.144 178.781 176.600 0.061 0.000 1.048 96 K CA 1.601 57.792 56.287 -0.161 0.000 0.933 96 K CB -0.104 32.153 32.500 -0.405 0.000 0.721 96 K HN 0.555 nan 8.250 nan 0.000 0.447 97 K N 1.131 121.525 120.400 -0.011 0.000 2.116 97 K HA -0.021 4.298 4.320 -0.003 0.000 0.203 97 K C 1.953 178.490 176.600 -0.106 0.000 1.052 97 K CA 0.628 56.925 56.287 0.017 0.000 0.952 97 K CB 0.122 32.663 32.500 0.068 0.000 0.729 97 K HN 0.020 nan 8.250 nan 0.000 0.446 98 I N 0.597 120.947 120.570 -0.368 0.000 2.202 98 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 98 I C 2.222 178.180 176.117 -0.265 0.000 1.091 98 I CA 0.790 61.702 61.300 -0.648 0.000 1.368 98 I CB -0.175 37.222 38.000 -1.004 0.000 1.058 98 I HN 0.021 nan 8.210 nan 0.000 0.410 99 V N 0.099 120.026 119.914 0.022 0.000 3.026 99 V HA -0.173 3.945 4.120 -0.003 0.000 0.265 99 V C 1.806 177.979 176.094 0.132 0.000 1.121 99 V CA 1.936 64.319 62.300 0.138 0.000 1.142 99 V CB -0.211 31.872 31.823 0.433 0.000 0.730 99 V HN 0.378 nan 8.190 nan 0.000 0.503 100 S N -0.796 114.977 115.700 0.122 0.000 2.557 100 S HA 0.105 4.574 4.470 -0.003 0.000 0.223 100 S C 1.027 175.672 174.600 0.074 0.000 0.969 100 S CA 0.237 58.506 58.200 0.115 0.000 0.927 100 S CB 0.138 63.425 63.200 0.144 0.000 0.806 100 S HN 0.643 nan 8.310 nan 0.000 0.489 101 D N 1.392 121.820 120.400 0.046 0.000 2.325 101 D HA 0.264 4.902 4.640 -0.003 0.000 0.234 101 D C 1.331 177.644 176.300 0.021 0.000 1.122 101 D CA 0.557 54.595 54.000 0.063 0.000 0.850 101 D CB -0.402 40.481 40.800 0.138 0.000 0.921 101 D HN 0.421 nan 8.370 nan 0.000 0.513 102 G N 0.492 109.302 108.800 0.017 0.000 2.176 102 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.232 102 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.232 102 G C 0.783 175.684 174.900 0.001 0.000 0.986 102 G CA -0.030 45.075 45.100 0.007 0.000 0.643 102 G HN 0.376 nan 8.290 nan 0.000 0.522 103 N N 0.354 119.047 118.700 -0.012 0.000 2.143 103 N HA 0.362 5.101 4.740 -0.003 0.000 0.229 103 N C 1.412 176.920 175.510 -0.003 0.000 1.294 103 N CA 1.118 54.161 53.050 -0.011 0.000 0.883 103 N CB 1.238 39.694 38.487 -0.051 0.000 1.148 103 N HN 1.390 nan 8.380 nan 0.000 0.511 104 G N 2.137 110.948 108.800 0.019 0.000 2.574 104 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.282 104 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.282 104 G C 0.729 175.473 174.900 -0.259 0.000 1.257 104 G CA 0.350 45.472 45.100 0.036 0.000 0.956 104 G HN 0.216 nan 8.290 nan 0.000 0.560 105 M N 1.479 120.643 119.600 -0.726 0.000 2.659 105 M HA 0.037 4.516 4.480 -0.003 0.000 0.243 105 M C 1.926 177.938 176.300 -0.479 0.000 1.111 105 M CA 0.359 55.042 55.300 -1.029 0.000 1.070 105 M CB -0.349 30.719 32.600 -2.554 0.000 1.525 105 M HN 0.463 nan 8.290 nan 0.000 0.517 106 N N 1.067 119.697 118.700 -0.117 0.000 2.519 106 N HA -0.072 4.666 4.740 -0.003 0.000 0.186 106 N C 1.616 177.152 175.510 0.044 0.000 1.062 106 N CA 0.983 54.147 53.050 0.191 0.000 0.910 106 N CB -0.006 38.583 38.487 0.170 0.000 0.958 106 N HN 0.368 nan 8.380 nan 0.000 0.445 107 A N 0.194 122.905 122.820 -0.181 0.000 2.019 107 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 107 A C 0.656 177.987 177.584 -0.422 0.000 1.164 107 A CA 0.533 52.326 52.037 -0.407 0.000 0.644 107 A CB -0.195 18.323 19.000 -0.804 0.000 0.805 107 A HN 0.269 nan 8.150 nan 0.000 0.449 108 W N -0.297 120.984 121.300 -0.031 0.000 2.308 108 W HA 0.364 5.023 4.660 -0.002 0.000 0.311 108 W C 1.034 177.634 176.519 0.135 0.000 1.088 108 W CA -0.802 56.565 57.345 0.036 0.000 1.309 108 W CB 1.177 30.630 29.460 -0.012 0.000 1.229 108 W HN 0.019 nan 8.180 nan 0.000 0.427 109 V N 4.792 124.851 119.914 0.241 0.000 2.427 109 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 109 V C 2.020 178.210 176.094 0.159 0.000 1.051 109 V CA 2.826 65.229 62.300 0.172 0.000 1.048 109 V CB -0.299 31.586 31.823 0.104 0.000 0.666 109 V HN 0.621 nan 8.190 nan 0.000 0.456 110 A N -1.160 121.774 122.820 0.190 0.000 1.930 110 A HA -0.244 4.074 4.320 -0.003 0.000 0.217 110 A C 1.925 179.584 177.584 0.123 0.000 1.175 110 A CA 1.743 53.856 52.037 0.126 0.000 0.627 110 A CB -0.976 18.124 19.000 0.166 0.000 0.815 110 A HN 0.853 nan 8.150 nan 0.000 0.443 111 W N 0.751 122.087 121.300 0.059 0.000 2.355 111 W HA -0.162 4.496 4.660 -0.003 0.000 0.309 111 W C 2.330 178.848 176.519 -0.002 0.000 1.206 111 W CA 1.942 59.289 57.345 0.004 0.000 1.284 111 W CB -0.136 29.301 29.460 -0.038 0.000 1.145 111 W HN 0.219 nan 8.180 nan 0.000 0.502 112 R N 0.790 121.322 120.500 0.054 0.000 2.073 112 R HA -0.182 4.156 4.340 -0.003 0.000 0.234 112 R C 1.675 177.815 176.300 -0.266 0.000 1.134 112 R CA 2.045 58.033 56.100 -0.187 0.000 0.952 112 R CB -1.216 29.151 30.300 0.111 0.000 0.850 112 R HN 0.261 nan 8.270 nan 0.000 0.433 113 N N 0.493 119.100 118.700 -0.154 0.000 2.270 113 N HA -0.089 4.650 4.740 -0.003 0.000 0.181 113 N C 1.515 176.871 175.510 -0.257 0.000 1.016 113 N CA 1.106 54.052 53.050 -0.172 0.000 0.870 113 N CB -0.059 38.356 38.487 -0.120 0.000 0.979 113 N HN 0.286 nan 8.380 nan 0.000 0.431 114 R N -1.268 119.033 120.500 -0.331 0.000 2.419 114 R HA 0.289 4.627 4.340 -0.003 0.000 0.235 114 R C 1.030 177.154 176.300 -0.293 0.000 0.899 114 R CA 0.015 55.845 56.100 -0.450 0.000 1.048 114 R CB 0.547 30.225 30.300 -1.036 0.000 1.182 114 R HN 0.198 nan 8.270 nan 0.000 0.544 115 c N 0.009 118.382 118.600 -0.377 0.000 2.426 115 c HA 0.188 4.756 4.570 -0.003 0.000 0.436 115 c C 0.986 174.759 174.090 -0.528 0.000 1.380 115 c CA -0.563 55.545 56.329 -0.367 0.000 2.446 115 c CB -0.011 42.222 42.510 -0.462 0.000 2.794 115 c HN 0.242 nan 8.230 nan 0.000 0.559 116 K N 1.390 121.169 120.400 -1.036 0.000 2.504 116 K HA 0.265 4.583 4.320 -0.003 0.000 0.278 116 K C 1.195 177.600 176.600 -0.325 0.000 1.025 116 K CA 1.310 57.085 56.287 -0.853 0.000 1.093 116 K CB -0.239 31.654 32.500 -1.012 0.000 0.873 116 K HN 0.705 nan 8.250 nan 0.000 0.483 117 G N 2.467 111.181 108.800 -0.143 0.000 2.184 117 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.264 117 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.264 117 G C 0.234 175.117 174.900 -0.029 0.000 0.975 117 G CA 0.821 45.887 45.100 -0.056 0.000 0.642 117 G HN 0.853 nan 8.290 nan 0.000 0.536 118 T N -2.464 112.077 114.554 -0.021 0.000 2.884 118 T HA 0.537 4.885 4.350 -0.003 0.000 0.277 118 T C 0.024 174.770 174.700 0.077 0.000 0.976 118 T CA 0.271 62.389 62.100 0.030 0.000 0.956 118 T CB 1.857 70.763 68.868 0.064 0.000 1.113 118 T HN 0.124 nan 8.240 nan 0.000 0.554 119 D N 0.926 121.375 120.400 0.082 0.000 2.558 119 D HA 0.157 4.795 4.640 -0.003 0.000 0.221 119 D C 1.508 177.894 176.300 0.143 0.000 1.143 119 D CA -0.497 53.552 54.000 0.082 0.000 1.010 119 D CB -0.391 40.429 40.800 0.034 0.000 1.068 119 D HN 0.511 nan 8.370 nan 0.000 0.511 120 V N 1.087 121.133 119.914 0.221 0.000 3.241 120 V HA -0.165 3.953 4.120 -0.003 0.000 0.269 120 V C 1.933 178.227 176.094 0.334 0.000 1.151 120 V CA 1.099 63.634 62.300 0.393 0.000 1.158 120 V CB -0.790 31.240 31.823 0.346 0.000 0.764 120 V HN 0.456 nan 8.190 nan 0.000 0.508 121 Q N 0.651 120.558 119.800 0.180 0.000 2.226 121 Q HA -0.097 4.241 4.340 -0.003 0.000 0.204 121 Q C 2.265 178.310 176.000 0.075 0.000 0.975 121 Q CA 1.540 57.420 55.803 0.129 0.000 0.866 121 Q CB -0.285 28.501 28.738 0.080 0.000 0.915 121 Q HN 0.777 nan 8.270 nan 0.000 0.440 122 A N -0.343 122.467 122.820 -0.017 0.000 2.019 122 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 122 A C 1.241 178.682 177.584 -0.238 0.000 1.164 122 A CA 0.930 52.861 52.037 -0.176 0.000 0.644 122 A CB -0.937 17.872 19.000 -0.319 0.000 0.805 122 A HN 0.618 nan 8.150 nan 0.000 0.449 123 W N -1.571 119.770 121.300 0.068 0.000 2.699 123 W HA 0.131 4.790 4.660 -0.002 0.000 0.249 123 W C 1.238 177.790 176.519 0.056 0.000 1.280 123 W CA 0.088 57.477 57.345 0.072 0.000 1.345 123 W CB -0.042 29.472 29.460 0.089 0.000 1.128 123 W HN 0.232 nan 8.180 nan 0.000 0.642 124 I N 0.328 121.012 120.570 0.190 0.000 4.018 124 I HA 0.072 4.240 4.170 -0.003 0.000 0.337 124 I C 1.316 177.472 176.117 0.064 0.000 1.327 124 I CA -0.403 60.973 61.300 0.127 0.000 1.100 124 I CB -0.525 37.549 38.000 0.124 0.000 1.025 124 I HN -0.178 nan 8.210 nan 0.000 0.396 125 R N 0.358 120.876 120.500 0.030 0.000 2.640 125 R HA 0.342 4.680 4.340 -0.003 0.000 0.270 125 R C 1.132 177.438 176.300 0.010 0.000 1.024 125 R CA 0.796 56.898 56.100 0.003 0.000 1.085 125 R CB -0.113 30.165 30.300 -0.037 0.000 0.963 125 R HN 0.219 nan 8.270 nan 0.000 0.426 126 G N 1.669 110.474 108.800 0.008 0.000 2.212 126 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.266 126 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.266 126 G C 0.034 174.943 174.900 0.015 0.000 0.978 126 G CA 0.253 45.359 45.100 0.009 0.000 0.632 126 G HN 0.756 nan 8.290 nan 0.000 0.537 127 C N 1.331 120.644 119.300 0.021 0.000 2.499 127 C HA 0.608 5.066 4.460 -0.003 0.000 0.386 127 C C 0.897 175.898 174.990 0.018 0.000 1.293 127 C CA -0.740 58.291 59.018 0.021 0.000 1.884 127 C CB 0.333 28.091 27.740 0.030 0.000 2.509 127 C HN 0.475 nan 8.230 nan 0.000 0.566 128 R N 3.465 123.974 120.500 0.014 0.000 2.593 128 R HA 0.542 4.880 4.340 -0.003 0.000 0.282 128 R C -0.366 175.942 176.300 0.012 0.000 1.300 128 R CA 0.195 56.303 56.100 0.012 0.000 1.221 128 R CB -0.347 29.958 30.300 0.009 0.000 1.157 128 R HN 0.637 nan 8.270 nan 0.000 0.555 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502