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 1wlk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 6.627 127.809 121.223 -0.069 0.000 2.485 2 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 2 L C -1.631 175.281 176.870 0.070 0.000 1.207 2 L CA -1.181 53.551 54.840 -0.181 0.000 0.855 2 L CB -0.055 41.628 42.059 -0.627 0.000 1.114 2 L HN 0.474 nan 8.230 nan 0.000 0.485 3 P HA 0.041 nan 4.420 nan 0.000 0.274 3 P C 0.621 178.110 177.300 0.315 0.000 1.237 3 P CA -0.355 62.847 63.100 0.169 0.000 0.793 3 P CB 0.856 32.663 31.700 0.178 0.000 0.977 4 G N 0.999 109.964 108.800 0.274 0.000 2.442 4 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 4 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 4 G C 1.348 176.438 174.900 0.317 0.000 1.141 4 G CA 1.082 46.360 45.100 0.297 0.000 0.763 4 G HN 0.517 nan 8.290 nan 0.000 0.554 5 T N 0.575 115.311 114.554 0.302 0.000 2.803 5 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 5 T C 1.871 176.780 174.700 0.348 0.000 1.052 5 T CA 1.123 63.423 62.100 0.333 0.000 1.136 5 T CB -0.255 68.863 68.868 0.416 0.000 0.864 5 T HN 0.317 nan 8.240 nan 0.000 0.467 6 F N 0.951 120.917 119.950 0.027 0.000 2.102 6 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 6 F C 1.618 177.265 175.800 -0.255 0.000 1.105 6 F CA 1.155 58.911 58.000 -0.406 0.000 1.239 6 F CB -0.387 38.103 39.000 -0.850 0.000 0.991 6 F HN 0.098 nan 8.300 nan 0.000 0.474 7 F N 0.551 120.577 119.950 0.126 0.000 2.325 7 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 7 F C 2.347 178.143 175.800 -0.006 0.000 1.090 7 F CA 1.274 59.304 58.000 0.051 0.000 1.392 7 F CB -0.639 38.428 39.000 0.110 0.000 1.053 7 F HN 0.000 nan 8.300 nan 0.000 0.521 8 E N 0.317 120.628 120.200 0.184 0.000 2.106 8 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 8 E C 2.250 178.877 176.600 0.046 0.000 0.984 8 E CA 0.850 57.321 56.400 0.118 0.000 0.806 8 E CB -0.349 29.426 29.700 0.126 0.000 0.750 8 E HN 0.140 nan 8.360 nan 0.000 0.458 9 V N 0.674 120.586 119.914 -0.004 0.000 2.343 9 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 9 V C 2.278 178.308 176.094 -0.107 0.000 1.051 9 V CA 1.519 63.787 62.300 -0.054 0.000 1.036 9 V CB -0.440 31.334 31.823 -0.083 0.000 0.654 9 V HN 0.335 nan 8.190 nan 0.000 0.451 10 L N -0.509 120.600 121.223 -0.190 0.000 2.362 10 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 10 L C 2.285 179.149 176.870 -0.009 0.000 1.134 10 L CA 1.273 56.032 54.840 -0.136 0.000 0.807 10 L CB -0.594 41.357 42.059 -0.180 0.000 0.927 10 L HN 0.343 nan 8.230 nan 0.000 0.447 11 K N -0.438 119.974 120.400 0.020 0.000 2.418 11 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 11 K C 0.344 176.959 176.600 0.025 0.000 1.035 11 K CA 0.188 56.501 56.287 0.042 0.000 1.003 11 K CB 0.121 32.654 32.500 0.055 0.000 0.793 11 K HN 0.338 nan 8.250 nan 0.000 0.494 12 N N 1.347 120.054 118.700 0.011 0.000 2.404 12 N HA 0.117 4.857 4.740 -0.000 0.000 0.297 12 N C -0.757 174.757 175.510 0.007 0.000 1.163 12 N CA -0.362 52.693 53.050 0.008 0.000 0.864 12 N CB 1.425 39.917 38.487 0.009 0.000 1.247 12 N HN 0.029 nan 8.380 nan 0.000 0.510 13 E N 0.091 120.294 120.200 0.006 0.000 2.415 13 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 13 E C 0.227 176.862 176.600 0.058 0.000 1.038 13 E CA -0.037 56.373 56.400 0.016 0.000 0.921 13 E CB 0.592 30.288 29.700 -0.008 0.000 0.950 13 E HN 0.668 nan 8.360 nan 0.000 0.438 14 G N 0.291 109.172 108.800 0.136 0.000 2.338 14 G HA2 0.303 4.263 3.960 -0.000 0.000 0.295 14 G HA3 0.303 4.263 3.960 -0.000 0.000 0.295 14 G C -1.586 173.404 174.900 0.149 0.000 1.461 14 G CA -0.861 44.312 45.100 0.122 0.000 0.817 14 G HN 0.346 nan 8.290 nan 0.000 0.556 15 V N 0.536 120.447 119.914 -0.005 0.000 2.370 15 V HA 0.552 4.672 4.120 -0.000 0.000 0.283 15 V C 0.280 176.281 176.094 -0.155 0.000 1.023 15 V CA -0.658 61.526 62.300 -0.194 0.000 0.857 15 V CB 1.293 32.961 31.823 -0.259 0.000 0.985 15 V HN 0.645 nan 8.190 nan 0.000 0.443 16 V N 4.184 123.988 119.914 -0.185 0.000 2.539 16 V HA 0.771 4.891 4.120 -0.000 0.000 0.292 16 V C 0.484 176.493 176.094 -0.141 0.000 1.045 16 V CA -0.320 61.906 62.300 -0.123 0.000 0.945 16 V CB 1.633 33.401 31.823 -0.092 0.000 0.993 16 V HN 0.986 nan 8.190 nan 0.000 0.464 17 A N 5.964 128.727 122.820 -0.096 0.000 2.342 17 A HA 0.889 5.209 4.320 -0.000 0.000 0.323 17 A C -0.831 176.713 177.584 -0.068 0.000 1.125 17 A CA -0.530 51.448 52.037 -0.098 0.000 0.785 17 A CB 0.816 19.764 19.000 -0.086 0.000 1.221 17 A HN 0.750 nan 8.150 nan 0.000 0.463 18 I N 2.079 122.603 120.570 -0.078 0.000 2.439 18 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 18 I C 0.333 176.417 176.117 -0.054 0.000 1.021 18 I CA -0.367 60.903 61.300 -0.049 0.000 1.091 18 I CB 1.911 39.887 38.000 -0.039 0.000 1.242 18 I HN 0.717 nan 8.210 nan 0.000 0.439 19 A N 4.551 127.355 122.820 -0.027 0.000 2.312 19 A HA 0.919 5.239 4.320 -0.000 0.000 0.326 19 A C -0.040 177.558 177.584 0.023 0.000 1.172 19 A CA -0.360 51.667 52.037 -0.016 0.000 0.821 19 A CB 1.121 20.115 19.000 -0.010 0.000 1.166 19 A HN 0.714 nan 8.150 nan 0.000 0.493 20 T N -0.728 113.858 114.554 0.053 0.000 2.865 20 T HA 0.609 4.959 4.350 -0.000 0.000 0.294 20 T C -0.658 174.092 174.700 0.082 0.000 1.119 20 T CA -0.756 61.392 62.100 0.081 0.000 1.007 20 T CB 1.449 70.391 68.868 0.123 0.000 1.225 20 T HN 0.592 nan 8.240 nan 0.000 0.515 21 Q N 0.269 120.110 119.800 0.068 0.000 2.303 21 Q HA 0.633 4.973 4.340 -0.000 0.000 0.257 21 Q C -0.035 175.995 176.000 0.051 0.000 0.941 21 Q CA -0.112 55.723 55.803 0.054 0.000 0.931 21 Q CB 0.738 29.499 28.738 0.038 0.000 1.215 21 Q HN 1.073 nan 8.270 nan 0.000 0.437 22 G N 2.256 111.084 108.800 0.046 0.000 2.509 22 G HA2 0.218 4.178 3.960 -0.000 0.000 0.328 22 G HA3 0.218 4.178 3.960 -0.000 0.000 0.328 22 G C -0.089 174.816 174.900 0.008 0.000 1.194 22 G CA -0.491 44.622 45.100 0.021 0.000 0.967 22 G HN 0.814 nan 8.290 nan 0.000 0.488 23 E N -0.709 119.487 120.200 -0.007 0.000 2.204 23 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 23 E C 1.103 177.700 176.600 -0.006 0.000 0.989 23 E CA 1.336 57.732 56.400 -0.007 0.000 0.824 23 E CB 0.259 29.950 29.700 -0.015 0.000 0.756 23 E HN 0.571 nan 8.360 nan 0.000 0.477 24 D N -1.139 119.256 120.400 -0.009 0.000 2.340 24 D HA 0.179 4.819 4.640 -0.000 0.000 0.217 24 D C 0.731 177.034 176.300 0.006 0.000 1.081 24 D CA 0.525 54.521 54.000 -0.006 0.000 0.842 24 D CB 0.605 41.395 40.800 -0.016 0.000 0.934 24 D HN 0.209 nan 8.370 nan 0.000 0.511 25 G N 0.004 108.812 108.800 0.014 0.000 2.343 25 G HA2 0.001 3.961 3.960 -0.000 0.000 0.562 25 G HA3 0.001 3.961 3.960 -0.000 0.000 0.562 25 G C -3.005 171.920 174.900 0.042 0.000 1.269 25 G CA -1.010 44.104 45.100 0.024 0.000 1.011 25 G HN 0.066 nan 8.290 nan 0.000 0.498 26 P HA 0.443 nan 4.420 nan 0.000 0.272 26 P C -0.643 176.735 177.300 0.130 0.000 1.230 26 P CA 0.108 63.249 63.100 0.069 0.000 0.788 26 P CB 0.773 32.499 31.700 0.043 0.000 0.949 27 H N 0.943 120.019 119.070 0.009 0.000 2.747 27 H HA 0.756 5.312 4.556 -0.000 0.000 0.371 27 H C -1.768 173.564 175.328 0.006 0.000 1.161 27 H CA -0.866 55.187 56.048 0.008 0.000 1.167 27 H CB 0.945 30.715 29.762 0.014 0.000 1.732 27 H HN 0.177 nan 8.280 nan 0.000 0.544 28 L N 5.513 126.416 121.223 -0.534 0.000 2.470 28 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 28 L C -1.382 175.205 176.870 -0.472 0.000 0.964 28 L CA -0.639 53.977 54.840 -0.373 0.000 0.839 28 L CB 1.324 43.276 42.059 -0.177 0.000 1.276 28 L HN 0.572 nan 8.230 nan 0.000 0.403 29 V N 1.729 121.450 119.914 -0.323 0.000 3.158 29 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 29 V C -0.710 175.277 176.094 -0.179 0.000 1.181 29 V CA -0.720 61.439 62.300 -0.235 0.000 1.054 29 V CB 2.251 33.976 31.823 -0.162 0.000 1.085 29 V HN 0.865 nan 8.190 nan 0.000 0.446 30 N N -0.530 118.056 118.700 -0.190 0.000 2.629 30 N HA 0.840 5.580 4.740 -0.000 0.000 0.279 30 N C -0.822 174.538 175.510 -0.250 0.000 1.344 30 N CA -0.501 52.405 53.050 -0.240 0.000 0.789 30 N CB 2.205 40.483 38.487 -0.349 0.000 1.508 30 N HN 1.070 nan 8.380 nan 0.000 0.516 31 T N -1.503 112.862 114.554 -0.315 0.000 2.711 31 T HA 0.518 4.868 4.350 -0.000 0.000 0.302 31 T C -1.951 172.483 174.700 -0.444 0.000 1.373 31 T CA -0.592 61.341 62.100 -0.279 0.000 1.000 31 T CB 0.310 69.164 68.868 -0.023 0.000 1.483 31 T HN 0.382 nan 8.240 nan 0.000 0.499 32 W N 1.689 122.807 121.300 -0.304 0.000 2.512 32 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 32 W C 1.374 177.747 176.519 -0.245 0.000 1.088 32 W CA -0.650 56.458 57.345 -0.395 0.000 1.236 32 W CB 0.749 29.741 29.460 -0.781 0.000 1.307 32 W HN 0.676 nan 8.180 nan 0.000 0.567 33 N N 0.472 119.231 118.700 0.098 0.000 2.060 33 N HA -0.238 4.502 4.740 -0.000 0.000 0.195 33 N C 1.921 177.470 175.510 0.065 0.000 1.028 33 N CA 2.181 55.248 53.050 0.028 0.000 0.861 33 N CB -0.627 37.865 38.487 0.009 0.000 1.029 33 N HN 0.429 nan 8.380 nan 0.000 0.428 34 S N -0.900 114.858 115.700 0.097 0.000 2.507 34 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 34 S C 1.712 176.569 174.600 0.428 0.000 0.988 34 S CA 0.395 58.711 58.200 0.193 0.000 0.944 34 S CB -0.633 62.664 63.200 0.162 0.000 0.762 34 S HN 0.484 nan 8.310 nan 0.000 0.526 35 Y N 1.055 121.470 120.300 0.191 0.000 2.490 35 Y HA 0.324 4.874 4.550 0.000 0.000 0.285 35 Y C 0.951 176.917 175.900 0.110 0.000 1.117 35 Y CA -0.665 57.528 58.100 0.156 0.000 1.262 35 Y CB 0.094 38.559 38.460 0.008 0.000 1.043 35 Y HN 0.206 nan 8.280 nan 0.000 0.553 36 L N 1.905 123.271 121.223 0.237 0.000 2.456 36 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 36 L C -0.183 176.780 176.870 0.156 0.000 1.189 36 L CA 0.328 55.254 54.840 0.143 0.000 0.846 36 L CB 0.376 42.479 42.059 0.073 0.000 1.111 36 L HN -0.043 nan 8.230 nan 0.000 0.475 37 K N 1.865 122.345 120.400 0.133 0.000 2.397 37 K HA 0.539 4.859 4.320 -0.000 0.000 0.253 37 K C -1.352 175.325 176.600 0.127 0.000 0.932 37 K CA -0.475 55.895 56.287 0.139 0.000 0.795 37 K CB 1.997 34.564 32.500 0.112 0.000 1.159 37 K HN 0.244 nan 8.250 nan 0.000 0.424 38 V N 5.643 125.664 119.914 0.180 0.000 2.435 38 V HA 0.519 4.638 4.120 -0.000 0.000 0.290 38 V C -0.265 175.913 176.094 0.140 0.000 1.030 38 V CA -0.826 61.574 62.300 0.167 0.000 0.881 38 V CB 1.158 33.145 31.823 0.272 0.000 0.983 38 V HN 0.634 nan 8.190 nan 0.000 0.445 39 L N 2.826 124.097 121.223 0.080 0.000 2.313 39 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 39 L C -0.032 176.864 176.870 0.043 0.000 1.010 39 L CA -1.100 53.773 54.840 0.055 0.000 0.814 39 L CB 1.868 43.947 42.059 0.033 0.000 1.304 39 L HN 0.792 nan 8.230 nan 0.000 0.441 40 D N -0.352 120.065 120.400 0.029 0.000 2.364 40 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 40 D C 1.002 177.306 176.300 0.007 0.000 1.221 40 D CA 0.434 54.445 54.000 0.018 0.000 0.891 40 D CB 0.446 41.251 40.800 0.009 0.000 1.190 40 D HN 0.806 nan 8.370 nan 0.000 0.449 41 G N 0.927 109.727 108.800 -0.000 0.000 2.147 41 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.244 41 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.244 41 G C 0.192 175.081 174.900 -0.019 0.000 1.005 41 G CA 0.086 45.181 45.100 -0.008 0.000 0.713 41 G HN 1.440 nan 8.290 nan 0.000 0.515 42 N N -1.374 117.312 118.700 -0.023 0.000 2.650 42 N HA -0.230 4.510 4.740 -0.000 0.000 0.272 42 N C -0.203 175.272 175.510 -0.058 0.000 1.058 42 N CA 1.587 54.604 53.050 -0.055 0.000 0.765 42 N CB -0.973 37.462 38.487 -0.087 0.000 0.902 42 N HN 0.823 nan 8.380 nan 0.000 0.551 43 R N 0.926 121.407 120.500 -0.031 0.000 2.360 43 R HA 0.534 4.874 4.340 -0.000 0.000 0.318 43 R C 0.138 176.428 176.300 -0.017 0.000 0.950 43 R CA -0.653 55.431 56.100 -0.026 0.000 0.837 43 R CB 1.321 31.616 30.300 -0.009 0.000 1.165 43 R HN 0.319 nan 8.270 nan 0.000 0.458 44 I N 3.866 124.418 120.570 -0.030 0.000 2.325 44 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 44 I C -0.203 175.912 176.117 -0.004 0.000 1.019 44 I CA -0.778 60.521 61.300 -0.002 0.000 1.302 44 I CB 1.521 39.523 38.000 0.003 0.000 1.401 44 I HN 0.204 nan 8.210 nan 0.000 0.485 45 V N 7.476 127.400 119.914 0.017 0.000 2.435 45 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 45 V C -0.017 176.079 176.094 0.004 0.000 1.030 45 V CA -0.653 61.646 62.300 -0.001 0.000 0.881 45 V CB 1.966 33.797 31.823 0.013 0.000 0.983 45 V HN 0.390 nan 8.190 nan 0.000 0.445 46 V N 6.467 126.360 119.914 -0.035 0.000 2.540 46 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 46 V C -2.370 173.690 176.094 -0.058 0.000 1.035 46 V CA -1.968 60.316 62.300 -0.026 0.000 0.873 46 V CB 2.452 34.255 31.823 -0.033 0.000 0.992 46 V HN 0.748 nan 8.190 nan 0.000 0.428 47 P HA 0.186 nan 4.420 nan 0.000 0.276 47 P C -0.700 176.603 177.300 0.005 0.000 1.253 47 P CA 0.027 62.979 63.100 -0.247 0.000 0.766 47 P CB 1.301 32.488 31.700 -0.856 0.000 0.845 48 V N 4.298 124.248 119.914 0.060 0.000 2.350 48 V HA 0.364 4.484 4.120 -0.000 0.000 0.276 48 V C 1.429 177.709 176.094 0.310 0.000 1.028 48 V CA 0.427 62.850 62.300 0.206 0.000 0.860 48 V CB 0.886 32.840 31.823 0.219 0.000 0.990 48 V HN 0.780 nan 8.190 nan 0.000 0.453 49 G N 3.293 112.353 108.800 0.433 0.000 2.729 49 G HA2 0.314 4.274 3.960 -0.000 0.000 0.211 49 G HA3 0.314 4.274 3.960 -0.000 0.000 0.211 49 G C 1.004 175.996 174.900 0.155 0.000 1.182 49 G CA 0.828 46.194 45.100 0.443 0.000 0.851 49 G HN 0.814 nan 8.290 nan 0.000 0.607 50 G N -0.312 108.505 108.800 0.028 0.000 2.756 50 G HA2 0.320 4.280 3.960 -0.000 0.000 0.203 50 G HA3 0.320 4.280 3.960 -0.000 0.000 0.203 50 G C 0.746 175.369 174.900 -0.462 0.000 2.015 50 G CA 0.212 45.163 45.100 -0.248 0.000 0.835 50 G HN 0.346 nan 8.290 nan 0.000 0.648 51 M N 1.422 120.918 119.600 -0.174 0.000 2.253 51 M HA -0.192 4.288 4.480 -0.000 0.000 0.199 51 M C 0.939 177.166 176.300 -0.122 0.000 0.342 51 M CA 0.158 55.446 55.300 -0.020 0.000 0.417 51 M CB -1.289 31.414 32.600 0.172 0.000 1.338 51 M HN 0.544 nan 8.290 nan 0.000 0.920 52 H N -0.026 119.079 119.070 0.058 0.000 2.333 52 H HA -0.031 4.525 4.556 -0.000 0.000 0.302 52 H C 2.067 177.362 175.328 -0.055 0.000 1.075 52 H CA 1.819 57.853 56.048 -0.023 0.000 1.348 52 H CB -0.063 29.693 29.762 -0.010 0.000 1.393 52 H HN 0.582 nan 8.280 nan 0.000 0.509 53 K N 0.616 121.074 120.400 0.097 0.000 2.057 53 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 53 K C 2.081 178.696 176.600 0.025 0.000 1.050 53 K CA 1.513 57.788 56.287 -0.021 0.000 0.935 53 K CB 0.123 32.498 32.500 -0.208 0.000 0.715 53 K HN 0.086 nan 8.250 nan 0.000 0.439 54 T N 0.907 115.556 114.554 0.159 0.000 2.746 54 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 54 T C 1.626 176.367 174.700 0.069 0.000 1.039 54 T CA 1.716 63.946 62.100 0.216 0.000 1.142 54 T CB -0.170 68.867 68.868 0.281 0.000 0.866 54 T HN 0.451 nan 8.240 nan 0.000 0.444 55 E N 0.819 120.886 120.200 -0.221 0.000 2.077 55 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 55 E C 2.378 178.764 176.600 -0.357 0.000 0.989 55 E CA 0.973 56.874 56.400 -0.832 0.000 0.800 55 E CB -0.216 28.719 29.700 -1.276 0.000 0.746 55 E HN 0.470 nan 8.360 nan 0.000 0.452 56 A N 1.141 123.847 122.820 -0.189 0.000 1.902 56 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 56 A C 1.926 179.477 177.584 -0.055 0.000 1.181 56 A CA 1.670 53.644 52.037 -0.105 0.000 0.623 56 A CB -0.594 18.363 19.000 -0.071 0.000 0.818 56 A HN 0.265 nan 8.150 nan 0.000 0.443 57 N N 0.123 118.810 118.700 -0.021 0.000 2.106 57 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 57 N C 1.611 177.144 175.510 0.039 0.000 1.029 57 N CA 1.541 54.603 53.050 0.019 0.000 0.848 57 N CB -0.667 37.856 38.487 0.060 0.000 1.007 57 N HN 0.221 nan 8.380 nan 0.000 0.423 58 V N 1.500 121.455 119.914 0.069 0.000 2.568 58 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 58 V C 2.254 178.390 176.094 0.070 0.000 1.072 58 V CA 1.609 63.979 62.300 0.116 0.000 1.084 58 V CB -0.986 31.006 31.823 0.283 0.000 0.676 58 V HN 0.302 nan 8.190 nan 0.000 0.469 59 A N -0.402 122.427 122.820 0.014 0.000 2.019 59 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 59 A C 2.289 179.879 177.584 0.011 0.000 1.164 59 A CA 1.289 53.328 52.037 0.003 0.000 0.644 59 A CB -0.259 18.720 19.000 -0.034 0.000 0.805 59 A HN 0.427 nan 8.150 nan 0.000 0.449 60 R N -0.999 119.508 120.500 0.012 0.000 2.282 60 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 60 R C -0.697 175.615 176.300 0.021 0.000 0.909 60 R CA 0.462 56.569 56.100 0.012 0.000 1.039 60 R CB 0.084 30.387 30.300 0.005 0.000 1.015 60 R HN 0.461 nan 8.270 nan 0.000 0.513 61 D N 0.685 121.104 120.400 0.032 0.000 2.591 61 D HA -0.018 4.622 4.640 -0.000 0.000 0.222 61 D C 0.597 176.928 176.300 0.052 0.000 1.360 61 D CA -0.064 53.957 54.000 0.036 0.000 0.967 61 D CB 1.211 42.031 40.800 0.033 0.000 1.456 61 D HN -0.043 nan 8.370 nan 0.000 0.588 62 E N 3.606 123.836 120.200 0.050 0.000 2.427 62 E HA -0.112 4.237 4.350 -0.000 0.000 0.196 62 E C 0.495 177.125 176.600 0.050 0.000 1.028 62 E CA -0.058 56.378 56.400 0.061 0.000 0.864 62 E CB 0.108 29.839 29.700 0.052 0.000 0.813 62 E HN 0.406 nan 8.360 nan 0.000 0.514 63 R N 1.683 122.207 120.500 0.040 0.000 2.421 63 R HA 0.208 4.548 4.340 -0.000 0.000 0.305 63 R C -0.256 176.065 176.300 0.036 0.000 1.039 63 R CA -0.002 56.116 56.100 0.031 0.000 1.003 63 R CB 0.506 30.821 30.300 0.025 0.000 0.959 63 R HN 0.052 nan 8.270 nan 0.000 0.427 64 V N 2.442 122.373 119.914 0.029 0.000 3.078 64 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 64 V C -0.902 175.203 176.094 0.018 0.000 1.138 64 V CA -1.177 61.140 62.300 0.028 0.000 1.007 64 V CB 2.167 34.008 31.823 0.031 0.000 1.045 64 V HN 0.674 nan 8.190 nan 0.000 0.432 65 L N 3.139 124.372 121.223 0.016 0.000 2.354 65 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 65 L C -0.507 176.369 176.870 0.011 0.000 1.005 65 L CA -0.585 54.264 54.840 0.014 0.000 0.819 65 L CB 2.115 44.182 42.059 0.014 0.000 1.311 65 L HN 0.872 nan 8.230 nan 0.000 0.423 66 M N 2.465 122.078 119.600 0.020 0.000 2.322 66 M HA 0.495 4.975 4.480 -0.000 0.000 0.286 66 M C -1.307 175.021 176.300 0.047 0.000 1.111 66 M CA -0.197 55.116 55.300 0.021 0.000 0.941 66 M CB 2.467 35.082 32.600 0.025 0.000 1.671 66 M HN 0.706 nan 8.290 nan 0.000 0.470 67 T N 3.471 118.044 114.554 0.030 0.000 2.893 67 T HA 0.868 5.218 4.350 -0.000 0.000 0.291 67 T C -0.731 173.988 174.700 0.031 0.000 1.028 67 T CA -0.781 61.350 62.100 0.051 0.000 0.995 67 T CB 1.778 70.662 68.868 0.027 0.000 1.051 67 T HN 0.929 nan 8.240 nan 0.000 0.470 68 L N -1.258 120.002 121.223 0.061 0.000 2.775 68 L HA 0.985 5.325 4.340 -0.000 0.000 0.263 68 L C -0.469 176.433 176.870 0.054 0.000 1.017 68 L CA -0.971 53.877 54.840 0.014 0.000 0.891 68 L CB 1.484 43.513 42.059 -0.050 0.000 1.482 68 L HN 1.180 nan 8.230 nan 0.000 0.410 69 G N -0.252 108.557 108.800 0.014 0.000 2.430 69 G HA2 0.574 4.534 3.960 -0.000 0.000 0.300 69 G HA3 0.574 4.534 3.960 -0.000 0.000 0.300 69 G C -1.912 172.992 174.900 0.006 0.000 1.330 69 G CA 0.035 45.151 45.100 0.027 0.000 0.813 69 G HN 1.019 nan 8.290 nan 0.000 0.487 70 S N -1.562 114.142 115.700 0.007 0.000 2.548 70 S HA 0.435 4.905 4.470 -0.000 0.000 0.278 70 S C 0.504 175.105 174.600 0.002 0.000 1.150 70 S CA -0.450 57.754 58.200 0.005 0.000 0.907 70 S CB 1.629 64.834 63.200 0.009 0.000 1.108 70 S HN 0.651 nan 8.310 nan 0.000 0.459 71 R N 2.109 122.610 120.500 0.001 0.000 2.236 71 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 71 R C 0.937 177.238 176.300 0.002 0.000 1.036 71 R CA 0.576 56.675 56.100 -0.001 0.000 1.001 71 R CB -0.054 30.245 30.300 -0.001 0.000 0.896 71 R HN 0.577 nan 8.270 nan 0.000 0.464 72 K N 0.479 120.883 120.400 0.007 0.000 2.444 72 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 72 K C 0.078 176.687 176.600 0.016 0.000 1.024 72 K CA 0.235 56.528 56.287 0.010 0.000 1.077 72 K CB 0.726 33.233 32.500 0.011 0.000 0.833 72 K HN -0.110 nan 8.250 nan 0.000 0.517 73 V N 1.419 121.343 119.914 0.018 0.000 2.555 73 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 73 V C -0.078 176.027 176.094 0.019 0.000 1.038 73 V CA -1.389 60.929 62.300 0.029 0.000 0.887 73 V CB 1.513 33.365 31.823 0.049 0.000 0.991 73 V HN 0.143 nan 8.190 nan 0.000 0.434 74 A N 3.316 126.151 122.820 0.024 0.000 2.488 74 A HA 0.625 4.945 4.320 -0.000 0.000 0.249 74 A C 0.937 178.521 177.584 -0.000 0.000 1.083 74 A CA 0.684 52.728 52.037 0.012 0.000 0.768 74 A CB 0.211 19.222 19.000 0.019 0.000 1.017 74 A HN 1.124 nan 8.150 nan 0.000 0.496 75 G N 1.023 109.810 108.800 -0.023 0.000 3.434 75 G HA2 0.389 4.349 3.960 -0.000 0.000 0.192 75 G HA3 0.389 4.349 3.960 -0.000 0.000 0.192 75 G C 0.572 175.448 174.900 -0.039 0.000 1.704 75 G CA -0.182 44.886 45.100 -0.054 0.000 0.936 75 G HN 0.582 nan 8.290 nan 0.000 0.623 76 R N -0.617 119.856 120.500 -0.046 0.000 2.476 76 R HA 0.318 4.657 4.340 -0.000 0.000 0.276 76 R C 0.688 176.976 176.300 -0.021 0.000 0.941 76 R CA 0.064 56.146 56.100 -0.030 0.000 1.088 76 R CB 0.400 30.678 30.300 -0.036 0.000 1.216 76 R HN 0.455 nan 8.270 nan 0.000 0.533 77 N N 0.189 118.876 118.700 -0.023 0.000 2.545 77 N HA 0.182 4.922 4.740 -0.000 0.000 0.283 77 N C -0.698 174.803 175.510 -0.014 0.000 1.596 77 N CA 0.286 53.326 53.050 -0.017 0.000 0.862 77 N CB 0.707 39.183 38.487 -0.019 0.000 1.422 77 N HN 0.249 nan 8.380 nan 0.000 0.489 78 G N 1.441 110.233 108.800 -0.012 0.000 2.343 78 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.562 78 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.562 78 G C -3.192 171.702 174.900 -0.011 0.000 1.269 78 G CA -1.015 44.080 45.100 -0.009 0.000 1.011 78 G HN 0.021 nan 8.290 nan 0.000 0.498 79 P HA 0.474 nan 4.420 nan 0.000 0.271 79 P C 0.420 177.713 177.300 -0.012 0.000 1.216 79 P CA 1.595 64.692 63.100 -0.006 0.000 0.776 79 P CB 1.045 32.744 31.700 -0.002 0.000 0.881 80 G N 0.022 108.814 108.800 -0.014 0.000 3.434 80 G HA2 0.148 4.107 3.960 -0.000 0.000 0.686 80 G HA3 0.148 4.107 3.960 -0.000 0.000 0.686 80 G C -0.744 174.130 174.900 -0.043 0.000 1.099 80 G CA -0.282 44.805 45.100 -0.022 0.000 0.931 80 G HN 0.791 nan 8.290 nan 0.000 0.520 81 T N 0.214 114.737 114.554 -0.052 0.000 2.762 81 T HA 1.036 5.386 4.350 -0.000 0.000 0.301 81 T C 0.269 174.900 174.700 -0.116 0.000 1.299 81 T CA 0.700 62.732 62.100 -0.114 0.000 1.005 81 T CB 1.656 70.442 68.868 -0.137 0.000 1.377 81 T HN 2.410 nan 8.240 nan 0.000 0.504 82 G N 0.621 109.274 108.800 -0.246 0.000 2.506 82 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 82 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 82 G C -2.331 172.387 174.900 -0.304 0.000 1.425 82 G CA -0.622 44.407 45.100 -0.119 0.000 0.788 82 G HN 0.550 nan 8.290 nan 0.000 0.490 83 F N -0.984 118.987 119.950 0.036 0.000 2.613 83 F HA 0.728 5.255 4.527 0.000 0.000 0.314 83 F C -0.406 175.423 175.800 0.049 0.000 1.075 83 F CA -1.034 57.005 58.000 0.065 0.000 0.945 83 F CB 2.417 41.505 39.000 0.147 0.000 1.310 83 F HN 0.434 nan 8.300 nan 0.000 0.467 84 L N 3.201 124.568 121.223 0.240 0.000 2.298 84 L HA 0.696 5.036 4.340 -0.000 0.000 0.284 84 L C -1.369 175.581 176.870 0.133 0.000 1.013 84 L CA -0.353 54.568 54.840 0.136 0.000 0.824 84 L CB 0.480 42.585 42.059 0.076 0.000 1.221 84 L HN 0.419 nan 8.230 nan 0.000 0.418 85 I N 5.226 125.857 120.570 0.101 0.000 2.359 85 I HA 0.509 4.679 4.170 -0.000 0.000 0.294 85 I C 0.085 176.217 176.117 0.025 0.000 0.987 85 I CA -0.146 61.184 61.300 0.050 0.000 1.225 85 I CB 1.384 39.405 38.000 0.035 0.000 1.366 85 I HN 0.527 nan 8.210 nan 0.000 0.466 86 R N 3.906 124.411 120.500 0.008 0.000 2.437 86 R HA 0.826 5.166 4.340 -0.000 0.000 0.310 86 R C -0.292 176.003 176.300 -0.009 0.000 0.955 86 R CA -0.745 55.358 56.100 0.005 0.000 0.851 86 R CB 2.066 32.371 30.300 0.008 0.000 1.161 86 R HN 0.881 nan 8.270 nan 0.000 0.446 87 G N 0.191 108.987 108.800 -0.006 0.000 2.606 87 G HA2 0.313 4.273 3.960 -0.000 0.000 0.300 87 G HA3 0.313 4.273 3.960 -0.000 0.000 0.300 87 G C -1.361 173.538 174.900 -0.002 0.000 1.360 87 G CA -0.596 44.498 45.100 -0.012 0.000 0.783 87 G HN 0.476 nan 8.290 nan 0.000 0.484 88 S N -0.956 114.743 115.700 -0.003 0.000 2.475 88 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 88 S C 0.055 174.657 174.600 0.005 0.000 1.119 88 S CA 0.044 58.249 58.200 0.008 0.000 1.085 88 S CB 1.691 64.897 63.200 0.010 0.000 1.028 88 S HN 1.790 nan 8.310 nan 0.000 0.489 89 A N 1.993 124.826 122.820 0.021 0.000 2.320 89 A HA 0.973 5.293 4.320 -0.000 0.000 0.334 89 A C -0.067 177.545 177.584 0.048 0.000 1.147 89 A CA -0.684 51.360 52.037 0.011 0.000 0.820 89 A CB 1.095 20.111 19.000 0.027 0.000 1.218 89 A HN 1.877 nan 8.150 nan 0.000 0.482 90 A N 0.567 123.392 122.820 0.009 0.000 2.517 90 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 90 A C -1.502 176.095 177.584 0.022 0.000 1.050 90 A CA -0.434 51.653 52.037 0.083 0.000 0.694 90 A CB 0.692 19.721 19.000 0.049 0.000 1.277 90 A HN 0.669 nan 8.150 nan 0.000 0.400 91 F N 2.156 122.115 119.950 0.015 0.000 2.420 91 F HA 0.660 5.187 4.527 -0.000 0.000 0.342 91 F C 0.915 176.716 175.800 0.002 0.000 1.113 91 F CA 0.002 58.012 58.000 0.016 0.000 1.059 91 F CB 1.597 40.604 39.000 0.011 0.000 1.128 91 F HN 0.457 nan 8.300 nan 0.000 0.475 92 R N 0.753 121.325 120.500 0.120 0.000 2.686 92 R HA 0.433 4.773 4.340 -0.000 0.000 0.286 92 R C 0.221 176.479 176.300 -0.071 0.000 0.969 92 R CA -0.379 55.748 56.100 0.045 0.000 0.898 92 R CB 1.746 32.081 30.300 0.058 0.000 1.183 92 R HN 0.709 nan 8.270 nan 0.000 0.456 93 T N -3.117 111.271 114.554 -0.278 0.000 3.091 93 T HA 0.193 4.543 4.350 -0.000 0.000 0.277 93 T C -0.236 173.842 174.700 -1.036 0.000 0.996 93 T CA -0.268 61.348 62.100 -0.806 0.000 0.897 93 T CB -0.162 68.427 68.868 -0.465 0.000 1.109 93 T HN 0.675 nan 8.240 nan 0.000 0.534 94 D N -1.155 119.011 120.400 -0.391 0.000 2.653 94 D HA 0.593 5.233 4.640 -0.000 0.000 0.258 94 D C 0.120 176.473 176.300 0.089 0.000 1.252 94 D CA -0.085 53.871 54.000 -0.073 0.000 0.777 94 D CB 0.815 41.571 40.800 -0.074 0.000 1.339 94 D HN 0.519 nan 8.370 nan 0.000 0.422 95 G N -0.292 108.586 108.800 0.131 0.000 2.592 95 G HA2 0.010 3.970 3.960 -0.000 0.000 0.684 95 G HA3 0.010 3.970 3.960 -0.000 0.000 0.684 95 G C -2.096 172.874 174.900 0.116 0.000 1.291 95 G CA -0.378 44.781 45.100 0.099 0.000 0.891 95 G HN 0.609 nan 8.290 nan 0.000 0.544 96 P HA -0.043 nan 4.420 nan 0.000 0.218 96 P C 1.229 178.559 177.300 0.050 0.000 1.149 96 P CA 1.831 64.960 63.100 0.048 0.000 0.817 96 P CB 0.119 31.837 31.700 0.031 0.000 0.785 97 E N -0.841 119.401 120.200 0.069 0.000 2.072 97 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 97 E C 1.859 178.513 176.600 0.091 0.000 0.985 97 E CA 0.862 57.301 56.400 0.064 0.000 0.801 97 E CB -0.806 28.930 29.700 0.059 0.000 0.750 97 E HN 0.171 nan 8.360 nan 0.000 0.452 98 F N 1.897 121.839 119.950 -0.013 0.000 2.113 98 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 98 F C 2.011 177.799 175.800 -0.021 0.000 1.103 98 F CA 1.278 59.269 58.000 -0.016 0.000 1.248 98 F CB 0.051 39.047 39.000 -0.007 0.000 0.999 98 F HN -0.101 nan 8.300 nan 0.000 0.475 99 E N 0.474 120.598 120.200 -0.127 0.000 2.204 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 99 E C 2.308 178.781 176.600 -0.212 0.000 0.990 99 E CA 0.944 57.209 56.400 -0.225 0.000 0.821 99 E CB -0.583 29.078 29.700 -0.065 0.000 0.750 99 E HN 0.485 nan 8.360 nan 0.000 0.477 100 A N 0.975 123.717 122.820 -0.129 0.000 2.070 100 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 100 A C 1.933 179.455 177.584 -0.103 0.000 1.159 100 A CA 1.355 53.341 52.037 -0.085 0.000 0.656 100 A CB -0.329 18.656 19.000 -0.024 0.000 0.800 100 A HN 0.295 nan 8.150 nan 0.000 0.453 101 I N -4.823 115.643 120.570 -0.174 0.000 4.154 101 I HA 0.533 4.703 4.170 -0.000 0.000 0.334 101 I C 1.649 177.605 176.117 -0.269 0.000 1.371 101 I CA 0.094 61.332 61.300 -0.104 0.000 1.110 101 I CB -0.340 37.626 38.000 -0.057 0.000 1.085 101 I HN 0.002 nan 8.210 nan 0.000 0.398 102 A N 2.652 125.185 122.820 -0.479 0.000 2.024 102 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 102 A C 2.411 179.767 177.584 -0.379 0.000 1.164 102 A CA 1.946 53.658 52.037 -0.542 0.000 0.643 102 A CB -0.744 17.941 19.000 -0.525 0.000 0.806 102 A HN 0.649 nan 8.150 nan 0.000 0.451 103 R N -1.430 118.835 120.500 -0.393 0.000 2.170 103 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 103 R C -0.307 175.641 176.300 -0.586 0.000 1.145 103 R CA 0.973 56.792 56.100 -0.468 0.000 0.984 103 R CB -0.719 29.245 30.300 -0.560 0.000 0.869 103 R HN 0.431 nan 8.270 nan 0.000 0.455 104 F N 2.533 122.191 119.950 -0.486 0.000 2.423 104 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 104 F C 1.111 176.492 175.800 -0.698 0.000 1.170 104 F CA -0.630 56.907 58.000 -0.771 0.000 1.163 104 F CB 1.051 39.233 39.000 -1.363 0.000 1.318 104 F HN -0.231 nan 8.300 nan 0.000 0.569 105 K N 3.445 123.696 120.400 -0.249 0.000 2.160 105 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 105 K C 1.887 178.488 176.600 0.002 0.000 1.047 105 K CA 1.283 57.520 56.287 -0.083 0.000 0.930 105 K CB -0.310 32.208 32.500 0.030 0.000 0.720 105 K HN 0.798 nan 8.250 nan 0.000 0.450 106 W N 1.000 122.366 121.300 0.110 0.000 3.077 106 W HA 0.287 4.947 4.660 -0.000 0.000 0.245 106 W C 0.154 176.739 176.519 0.110 0.000 1.316 106 W CA -0.309 57.099 57.345 0.105 0.000 1.537 106 W CB -0.484 29.036 29.460 0.101 0.000 1.131 106 W HN -0.193 nan 8.180 nan 0.000 0.695 107 A N 3.179 125.845 122.820 -0.256 0.000 2.347 107 A HA 0.237 4.557 4.320 -0.000 0.000 0.287 107 A C 1.469 179.131 177.584 0.129 0.000 1.199 107 A CA -0.463 51.476 52.037 -0.162 0.000 0.851 107 A CB 0.126 18.872 19.000 -0.424 0.000 1.118 107 A HN 0.439 nan 8.150 nan 0.000 0.525 108 R N 2.127 122.751 120.500 0.207 0.000 2.246 108 R HA 0.470 4.810 4.340 -0.000 0.000 0.199 108 R C 0.461 176.890 176.300 0.215 0.000 0.984 108 R CA 1.029 57.253 56.100 0.207 0.000 1.015 108 R CB -0.009 30.401 30.300 0.183 0.000 0.930 108 R HN 0.860 nan 8.270 nan 0.000 0.475 109 A N 0.292 123.280 122.820 0.280 0.000 2.511 109 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 109 A C -1.812 175.951 177.584 0.300 0.000 1.098 109 A CA -0.503 51.703 52.037 0.281 0.000 0.643 109 A CB 0.826 19.961 19.000 0.225 0.000 1.302 109 A HN 0.271 nan 8.150 nan 0.000 0.446 110 A N -0.152 122.821 122.820 0.254 0.000 2.343 110 A HA 0.665 4.985 4.320 -0.000 0.000 0.316 110 A C -1.109 176.401 177.584 -0.124 0.000 1.104 110 A CA -0.450 51.647 52.037 0.100 0.000 0.768 110 A CB 0.995 20.102 19.000 0.178 0.000 1.213 110 A HN 1.951 nan 8.150 nan 0.000 0.456 111 L N 3.998 125.052 121.223 -0.282 0.000 2.255 111 L HA 0.596 4.936 4.340 -0.000 0.000 0.289 111 L C -0.885 175.813 176.870 -0.286 0.000 1.046 111 L CA -0.079 54.410 54.840 -0.586 0.000 0.816 111 L CB 0.945 42.630 42.059 -0.624 0.000 1.197 111 L HN 0.355 nan 8.230 nan 0.000 0.427 112 V N 7.220 126.996 119.914 -0.230 0.000 2.350 112 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 112 V C 0.289 176.327 176.094 -0.094 0.000 1.028 112 V CA -0.348 61.887 62.300 -0.109 0.000 0.860 112 V CB 1.184 32.975 31.823 -0.053 0.000 0.990 112 V HN 0.609 nan 8.190 nan 0.000 0.453 113 I N 4.042 124.570 120.570 -0.070 0.000 2.354 113 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 113 I C 0.289 176.381 176.117 -0.043 0.000 1.007 113 I CA -0.110 61.159 61.300 -0.053 0.000 1.167 113 I CB 1.598 39.570 38.000 -0.048 0.000 1.320 113 I HN 0.490 nan 8.210 nan 0.000 0.458 114 T N 5.995 120.529 114.554 -0.033 0.000 2.723 114 T HA 0.218 4.568 4.350 -0.000 0.000 0.297 114 T C 0.315 174.991 174.700 -0.039 0.000 0.925 114 T CA -0.361 61.719 62.100 -0.033 0.000 1.030 114 T CB 0.646 69.502 68.868 -0.020 0.000 0.905 114 T HN 0.175 nan 8.240 nan 0.000 0.502 115 V N 5.264 125.141 119.914 -0.061 0.000 2.585 115 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 115 V C 1.532 177.594 176.094 -0.053 0.000 1.035 115 V CA 0.213 62.469 62.300 -0.072 0.000 1.084 115 V CB 0.773 32.519 31.823 -0.129 0.000 0.953 115 V HN 0.865 nan 8.190 nan 0.000 0.483 116 V N 1.410 121.302 119.914 -0.038 0.000 3.379 116 V HA 0.385 4.505 4.120 -0.000 0.000 0.249 116 V C 0.606 176.686 176.094 -0.024 0.000 1.184 116 V CA 0.846 63.131 62.300 -0.025 0.000 1.106 116 V CB 0.490 32.305 31.823 -0.013 0.000 0.826 116 V HN 0.889 nan 8.190 nan 0.000 0.465 117 S N -0.439 115.246 115.700 -0.026 0.000 2.547 117 S HA 0.874 5.344 4.470 -0.000 0.000 0.270 117 S C -0.850 173.741 174.600 -0.014 0.000 1.150 117 S CA 0.005 58.197 58.200 -0.014 0.000 0.850 117 S CB 1.738 64.940 63.200 0.004 0.000 1.118 117 S HN 1.723 nan 8.310 nan 0.000 0.461 118 A N 1.703 124.526 122.820 0.005 0.000 2.446 118 A HA 0.725 5.045 4.320 -0.000 0.000 0.282 118 A C -0.893 176.782 177.584 0.150 0.000 1.102 118 A CA -0.628 51.436 52.037 0.046 0.000 0.737 118 A CB 0.921 19.874 19.000 -0.078 0.000 1.212 118 A HN 0.793 nan 8.150 nan 0.000 0.434 119 E N 1.528 121.841 120.200 0.190 0.000 2.166 119 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 119 E C -0.540 176.155 176.600 0.160 0.000 0.941 119 E CA -0.579 55.914 56.400 0.155 0.000 0.784 119 E CB 1.991 31.735 29.700 0.073 0.000 1.115 119 E HN 0.688 nan 8.360 nan 0.000 0.399 120 Q N 2.372 122.184 119.800 0.021 0.000 2.369 120 Q HA 0.051 4.391 4.340 -0.000 0.000 0.247 120 Q C 0.344 176.209 176.000 -0.224 0.000 1.083 120 Q CA -0.048 55.516 55.803 -0.399 0.000 0.905 120 Q CB 0.339 28.824 28.738 -0.422 0.000 1.305 120 Q HN 0.691 nan 8.270 nan 0.000 0.465 121 T N 0.321 114.758 114.554 -0.194 0.000 3.148 121 T HA 0.110 4.460 4.350 -0.000 0.000 0.253 121 T C 0.368 175.001 174.700 -0.111 0.000 1.134 121 T CA 0.337 62.374 62.100 -0.105 0.000 1.051 121 T CB 0.222 69.058 68.868 -0.053 0.000 0.959 121 T HN 0.630 nan 8.240 nan 0.000 0.525 122 E N 0.000 120.101 120.200 -0.165 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 122 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440