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 3f6z_1_C 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 0.000 176.660 176.600 0.100 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 V N 5.112 125.068 119.914 0.070 0.000 2.328 2 V HA 0.393 4.513 4.120 -0.000 0.000 0.278 2 V C -0.192 175.980 176.094 0.130 0.000 1.021 2 V CA -0.575 61.811 62.300 0.144 0.000 0.838 2 V CB 0.300 32.189 31.823 0.110 0.000 0.999 2 V HN 0.582 nan 8.190 nan 0.000 0.447 3 F N 2.884 122.878 119.950 0.074 0.000 2.506 3 F HA 0.505 5.032 4.527 -0.000 0.000 0.351 3 F C 1.321 177.086 175.800 -0.058 0.000 1.136 3 F CA 0.748 58.733 58.000 -0.025 0.000 1.298 3 F CB 0.826 39.758 39.000 -0.114 0.000 1.145 3 F HN 0.541 nan 8.300 nan 0.000 0.593 4 G N 2.500 111.311 108.800 0.018 0.000 2.476 4 G HA2 0.230 4.190 3.960 -0.000 0.000 0.286 4 G HA3 0.230 4.190 3.960 -0.000 0.000 0.286 4 G C 0.734 175.504 174.900 -0.217 0.000 1.177 4 G CA -0.602 44.489 45.100 -0.015 0.000 0.870 4 G HN 0.783 nan 8.290 nan 0.000 0.528 5 R N 0.028 120.393 120.500 -0.225 0.000 2.082 5 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 5 R C 2.340 178.529 176.300 -0.185 0.000 1.136 5 R CA 2.265 58.145 56.100 -0.367 0.000 0.935 5 R CB -0.714 29.654 30.300 0.113 0.000 0.842 5 R HN 0.526 nan 8.270 nan 0.000 0.430 6 c N 0.665 119.238 118.600 -0.046 0.000 2.435 6 c HA -0.027 4.543 4.570 -0.000 0.000 0.279 6 c C 2.556 176.646 174.090 -0.001 0.000 1.321 6 c CA 0.848 57.172 56.329 -0.008 0.000 1.752 6 c CB -0.777 41.740 42.510 0.011 0.000 1.959 6 c HN 0.678 nan 8.230 nan 0.000 0.500 7 E N 0.649 120.853 120.200 0.007 0.000 2.110 7 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 7 E C 2.036 178.762 176.600 0.209 0.000 0.988 7 E CA 1.104 57.551 56.400 0.078 0.000 0.804 7 E CB -0.180 29.534 29.700 0.023 0.000 0.745 7 E HN 0.514 nan 8.360 nan 0.000 0.458 8 L N 0.850 122.150 121.223 0.127 0.000 2.056 8 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 8 L C 2.317 179.101 176.870 -0.143 0.000 1.078 8 L CA 2.093 56.861 54.840 -0.120 0.000 0.749 8 L CB -0.742 41.044 42.059 -0.456 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.354 122.415 122.820 -0.085 0.000 1.940 9 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 9 A C 2.443 180.024 177.584 -0.007 0.000 1.176 9 A CA 1.905 53.926 52.037 -0.026 0.000 0.631 9 A CB -1.166 17.849 19.000 0.024 0.000 0.814 9 A HN 0.583 nan 8.150 nan 0.000 0.446 10 A N -0.295 122.532 122.820 0.013 0.000 1.898 10 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 10 A C 2.495 180.098 177.584 0.030 0.000 1.181 10 A CA 1.958 54.011 52.037 0.026 0.000 0.620 10 A CB -0.947 18.076 19.000 0.037 0.000 0.819 10 A HN 1.022 nan 8.150 nan 0.000 0.442 11 A N -0.434 122.411 122.820 0.041 0.000 1.898 11 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 11 A C 2.253 179.857 177.584 0.033 0.000 1.181 11 A CA 1.758 53.831 52.037 0.059 0.000 0.620 11 A CB -0.543 18.486 19.000 0.047 0.000 0.819 11 A HN 0.518 nan 8.150 nan 0.000 0.442 12 M N -0.746 118.798 119.600 -0.093 0.000 2.213 12 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 12 M C 2.248 178.494 176.300 -0.090 0.000 1.062 12 M CA 1.903 57.107 55.300 -0.160 0.000 1.105 12 M CB -0.303 32.178 32.600 -0.198 0.000 1.385 12 M HN 0.506 nan 8.290 nan 0.000 0.417 13 K N 0.732 121.110 120.400 -0.035 0.000 2.097 13 K HA -0.140 4.179 4.320 -0.000 0.000 0.205 13 K C 1.971 178.561 176.600 -0.016 0.000 1.050 13 K CA 1.307 57.583 56.287 -0.018 0.000 0.938 13 K CB 0.023 32.527 32.500 0.007 0.000 0.718 13 K HN 0.227 nan 8.250 nan 0.000 0.442 14 R N -0.684 119.815 120.500 -0.001 0.000 2.152 14 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 14 R C 1.803 178.035 176.300 -0.113 0.000 1.117 14 R CA 1.460 57.534 56.100 -0.044 0.000 0.981 14 R CB -0.191 30.084 30.300 -0.041 0.000 0.870 14 R HN 0.375 nan 8.270 nan 0.000 0.451 15 H N -1.560 117.426 119.070 -0.139 0.000 2.535 15 H HA 0.137 4.693 4.556 0.000 0.000 0.273 15 H C 1.076 176.284 175.328 -0.199 0.000 0.983 15 H CA 1.060 56.999 56.048 -0.181 0.000 1.238 15 H CB 0.709 30.321 29.762 -0.250 0.000 1.412 15 H HN 0.424 nan 8.280 nan 0.000 0.562 16 G N -0.055 108.701 108.800 -0.074 0.000 2.131 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 16 G C 0.938 175.770 174.900 -0.114 0.000 1.000 16 G CA 0.291 45.353 45.100 -0.064 0.000 0.680 16 G HN 0.357 nan 8.290 nan 0.000 0.514 17 L N -0.067 120.996 121.223 -0.267 0.000 2.217 17 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 17 L C 1.370 178.175 176.870 -0.110 0.000 1.107 17 L CA 0.728 55.258 54.840 -0.516 0.000 0.783 17 L CB -0.130 41.337 42.059 -0.986 0.000 0.919 17 L HN 0.279 nan 8.230 nan 0.000 0.442 18 D N 0.829 121.246 120.400 0.028 0.000 2.363 18 D HA -0.047 4.593 4.640 -0.000 0.000 0.263 18 D C 0.725 177.140 176.300 0.191 0.000 1.258 18 D CA 0.461 54.557 54.000 0.160 0.000 0.907 18 D CB 0.166 41.031 40.800 0.107 0.000 1.107 18 D HN 0.099 nan 8.370 nan 0.000 0.495 19 N N 2.623 121.488 118.700 0.275 0.000 2.878 19 N HA -0.290 4.449 4.740 -0.000 0.000 0.247 19 N C -1.058 174.588 175.510 0.227 0.000 1.021 19 N CA 0.369 53.546 53.050 0.212 0.000 0.873 19 N CB -1.981 36.575 38.487 0.115 0.000 1.128 19 N HN 0.466 nan 8.380 nan 0.000 0.571 20 Y N 2.260 122.691 120.300 0.218 0.000 2.677 20 Y HA 0.194 4.744 4.550 -0.000 0.000 0.335 20 Y C 0.967 177.059 175.900 0.320 0.000 1.162 20 Y CA 0.432 58.638 58.100 0.175 0.000 1.483 20 Y CB 0.309 38.780 38.460 0.019 0.000 1.209 20 Y HN 0.147 nan 8.280 nan 0.000 0.528 21 R N 3.897 124.205 120.500 -0.320 0.000 3.758 21 R HA -0.203 4.137 4.340 -0.000 0.000 0.299 21 R C 0.990 177.243 176.300 -0.077 0.000 1.182 21 R CA 0.979 56.983 56.100 -0.160 0.000 0.809 21 R CB -2.198 28.101 30.300 -0.003 0.000 1.249 21 R HN 1.471 nan 8.270 nan 0.000 0.497 22 G N -1.384 107.383 108.800 -0.056 0.000 2.143 22 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.249 22 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.249 22 G C -0.334 174.448 174.900 -0.197 0.000 0.981 22 G CA 0.475 45.491 45.100 -0.140 0.000 0.665 22 G HN 0.350 nan 8.290 nan 0.000 0.528 23 Y N 2.199 122.593 120.300 0.157 0.000 2.385 23 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 23 Y C 1.193 177.263 175.900 0.283 0.000 0.965 23 Y CA -0.469 57.712 58.100 0.135 0.000 1.180 23 Y CB 1.159 39.595 38.460 -0.039 0.000 1.139 23 Y HN 0.395 nan 8.280 nan 0.000 0.502 24 S N 2.431 118.317 115.700 0.309 0.000 2.566 24 S HA -0.052 4.418 4.470 -0.000 0.000 0.280 24 S C 1.286 176.120 174.600 0.389 0.000 1.343 24 S CA -0.711 57.662 58.200 0.289 0.000 1.036 24 S CB 0.714 64.034 63.200 0.200 0.000 0.866 24 S HN 0.769 nan 8.310 nan 0.000 0.526 25 L N 3.233 124.668 121.223 0.354 0.000 2.051 25 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 25 L C 2.459 179.546 176.870 0.362 0.000 1.076 25 L CA 2.578 57.647 54.840 0.380 0.000 0.758 25 L CB -1.584 40.600 42.059 0.210 0.000 0.890 25 L HN 1.015 nan 8.230 nan 0.000 0.433 26 G N -0.874 108.096 108.800 0.283 0.000 2.475 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G C 1.469 176.515 174.900 0.244 0.000 1.125 26 G CA 0.957 46.233 45.100 0.293 0.000 0.755 26 G HN 0.543 nan 8.290 nan 0.000 0.565 27 N N 0.292 119.093 118.700 0.168 0.000 2.120 27 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 27 N C 1.988 177.395 175.510 -0.173 0.000 1.024 27 N CA 1.421 54.504 53.050 0.054 0.000 0.852 27 N CB -0.304 38.109 38.487 -0.122 0.000 1.003 27 N HN 0.618 nan 8.380 nan 0.000 0.424 28 W N 1.071 122.332 121.300 -0.065 0.000 2.418 28 W HA 0.017 4.677 4.660 -0.000 0.000 0.292 28 W C 2.317 178.731 176.519 -0.175 0.000 1.213 28 W CA -0.068 57.148 57.345 -0.215 0.000 1.283 28 W CB -0.794 28.537 29.460 -0.215 0.000 1.119 28 W HN -0.201 nan 8.180 nan 0.000 0.542 29 V N -0.455 119.539 119.914 0.132 0.000 2.453 29 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 29 V C 2.186 178.235 176.094 -0.075 0.000 1.048 29 V CA 1.648 63.994 62.300 0.077 0.000 1.049 29 V CB -0.982 30.935 31.823 0.156 0.000 0.672 29 V HN 0.417 nan 8.190 nan 0.000 0.457 30 c N 0.532 118.998 118.600 -0.223 0.000 2.432 30 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 30 c C 3.095 177.014 174.090 -0.284 0.000 1.249 30 c CA 0.970 56.944 56.329 -0.591 0.000 1.725 30 c CB -1.137 41.172 42.510 -0.336 0.000 2.028 30 c HN 0.574 nan 8.230 nan 0.000 0.477 31 A N 0.226 122.979 122.820 -0.111 0.000 1.933 31 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 31 A C 2.440 179.927 177.584 -0.161 0.000 1.175 31 A CA 2.224 54.201 52.037 -0.100 0.000 0.628 31 A CB -1.051 17.749 19.000 -0.333 0.000 0.814 31 A HN 0.826 nan 8.150 nan 0.000 0.444 32 A N 0.150 122.874 122.820 -0.159 0.000 1.873 32 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 32 A C 2.055 179.480 177.584 -0.265 0.000 1.186 32 A CA 2.322 54.304 52.037 -0.091 0.000 0.616 32 A CB -0.446 18.603 19.000 0.081 0.000 0.823 32 A HN 0.491 nan 8.150 nan 0.000 0.442 33 K N -0.441 119.635 120.400 -0.540 0.000 2.020 33 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 33 K C 1.264 177.273 176.600 -0.985 0.000 1.050 33 K CA 2.149 57.676 56.287 -1.266 0.000 0.929 33 K CB -0.691 30.838 32.500 -1.619 0.000 0.714 33 K HN 0.379 nan 8.250 nan 0.000 0.443 34 F N 0.768 120.487 119.950 -0.384 0.000 2.664 34 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 34 F C 2.130 177.848 175.800 -0.137 0.000 1.125 34 F CA 0.446 58.307 58.000 -0.232 0.000 1.444 34 F CB 0.031 38.915 39.000 -0.193 0.000 1.114 34 F HN 0.066 nan 8.300 nan 0.000 0.576 35 E N -0.179 120.021 120.200 -0.000 0.000 2.086 35 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 35 E C 2.059 178.657 176.600 -0.003 0.000 0.975 35 E CA 1.627 58.055 56.400 0.046 0.000 0.813 35 E CB -0.186 29.562 29.700 0.080 0.000 0.768 35 E HN 0.392 nan 8.360 nan 0.000 0.457 36 S N -1.111 114.544 115.700 -0.075 0.000 2.679 36 S HA 0.095 4.565 4.470 -0.000 0.000 0.258 36 S C 0.490 175.005 174.600 -0.142 0.000 1.068 36 S CA 0.306 58.468 58.200 -0.063 0.000 1.115 36 S CB 0.358 63.556 63.200 -0.004 0.000 1.078 36 S HN 0.088 nan 8.310 nan 0.000 0.603 37 N N 0.866 119.361 118.700 -0.343 0.000 2.780 37 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 37 N C -0.386 174.891 175.510 -0.388 0.000 1.102 37 N CA 0.871 53.598 53.050 -0.538 0.000 0.697 37 N CB -2.376 35.939 38.487 -0.286 0.000 1.028 37 N HN 0.529 nan 8.380 nan 0.000 0.554 38 F N -3.978 115.936 119.950 -0.060 0.000 2.871 38 F HA -0.281 4.247 4.527 0.000 0.000 0.326 38 F C 0.854 176.698 175.800 0.073 0.000 0.675 38 F CA 0.774 58.780 58.000 0.008 0.000 1.188 38 F CB -2.190 36.846 39.000 0.061 0.000 1.567 38 F HN 0.463 nan 8.300 nan 0.000 0.325 39 N N 1.301 120.104 118.700 0.171 0.000 2.406 39 N HA 0.260 5.000 4.740 -0.000 0.000 0.251 39 N C 1.163 176.751 175.510 0.130 0.000 1.069 39 N CA 0.729 53.863 53.050 0.140 0.000 0.947 39 N CB 1.063 39.595 38.487 0.075 0.000 1.111 39 N HN 0.243 nan 8.380 nan 0.000 0.497 40 T N 0.732 115.383 114.554 0.161 0.000 3.072 40 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 40 T C 0.888 175.655 174.700 0.112 0.000 1.127 40 T CA 1.084 63.266 62.100 0.137 0.000 1.107 40 T CB -0.088 68.883 68.868 0.172 0.000 0.910 40 T HN 0.599 nan 8.240 nan 0.000 0.513 41 Q N 0.398 120.258 119.800 0.099 0.000 2.219 41 Q HA 0.517 4.857 4.340 -0.000 0.000 0.209 41 Q C 0.663 176.709 176.000 0.077 0.000 0.854 41 Q CA -0.409 55.448 55.803 0.091 0.000 0.960 41 Q CB 0.587 29.370 28.738 0.076 0.000 1.116 41 Q HN 0.661 nan 8.270 nan 0.000 0.500 42 A N 1.626 124.485 122.820 0.064 0.000 2.498 42 A HA 0.313 4.633 4.320 -0.000 0.000 0.239 42 A C 0.358 177.945 177.584 0.004 0.000 1.068 42 A CA 0.427 52.482 52.037 0.031 0.000 0.766 42 A CB 0.129 19.144 19.000 0.025 0.000 1.003 42 A HN 0.223 nan 8.150 nan 0.000 0.497 43 T N 0.293 114.815 114.554 -0.053 0.000 2.956 43 T HA 0.657 5.007 4.350 -0.000 0.000 0.312 43 T C -1.131 173.475 174.700 -0.156 0.000 1.151 43 T CA -1.058 60.931 62.100 -0.185 0.000 1.024 43 T CB 1.444 70.178 68.868 -0.223 0.000 1.140 43 T HN 0.564 nan 8.240 nan 0.000 0.473 44 N N 1.731 120.312 118.700 -0.198 0.000 2.397 44 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 44 N C -0.867 174.571 175.510 -0.119 0.000 1.065 44 N CA -0.707 52.275 53.050 -0.114 0.000 0.884 44 N CB 2.909 41.363 38.487 -0.054 0.000 1.551 44 N HN 0.543 nan 8.380 nan 0.000 0.487 45 R N 1.308 121.759 120.500 -0.081 0.000 2.490 45 R HA 0.384 4.723 4.340 -0.000 0.000 0.278 45 R C -0.094 176.191 176.300 -0.025 0.000 1.069 45 R CA -0.369 55.697 56.100 -0.056 0.000 1.080 45 R CB 0.742 31.020 30.300 -0.037 0.000 1.030 45 R HN 0.476 nan 8.270 nan 0.000 0.491 46 N N -0.306 118.388 118.700 -0.010 0.000 2.402 46 N HA 0.104 4.844 4.740 -0.000 0.000 0.294 46 N C 0.834 176.350 175.510 0.009 0.000 1.203 46 N CA -0.364 52.691 53.050 0.008 0.000 0.838 46 N CB 1.618 40.121 38.487 0.027 0.000 1.306 46 N HN 0.555 nan 8.380 nan 0.000 0.510 47 T N -2.793 111.770 114.554 0.015 0.000 2.929 47 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 47 T C 0.799 175.506 174.700 0.012 0.000 1.085 47 T CA 1.188 63.296 62.100 0.013 0.000 1.125 47 T CB -0.256 68.622 68.868 0.017 0.000 0.874 47 T HN 0.613 nan 8.240 nan 0.000 0.494 48 D N 0.868 121.278 120.400 0.017 0.000 2.328 48 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 48 D C 1.586 177.879 176.300 -0.012 0.000 1.066 48 D CA 0.486 54.491 54.000 0.008 0.000 0.861 48 D CB -0.680 40.134 40.800 0.024 0.000 0.912 48 D HN 0.600 nan 8.370 nan 0.000 0.521 49 G N 0.310 109.106 108.800 -0.007 0.000 2.176 49 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 49 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 49 G C 0.387 175.282 174.900 -0.009 0.000 0.979 49 G CA 0.511 45.604 45.100 -0.012 0.000 0.641 49 G HN 0.816 nan 8.290 nan 0.000 0.530 50 S N -0.899 114.799 115.700 -0.003 0.000 2.730 50 S HA 0.866 5.336 4.470 -0.000 0.000 0.284 50 S C -0.103 174.511 174.600 0.023 0.000 1.153 50 S CA 0.474 58.683 58.200 0.016 0.000 0.995 50 S CB 2.450 65.659 63.200 0.015 0.000 1.058 50 S HN 0.702 nan 8.310 nan 0.000 0.552 51 T N 1.284 115.868 114.554 0.050 0.000 2.912 51 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 51 T C -1.840 172.788 174.700 -0.120 0.000 1.052 51 T CA -0.704 61.333 62.100 -0.105 0.000 0.996 51 T CB 1.484 70.205 68.868 -0.245 0.000 1.070 51 T HN 0.627 nan 8.240 nan 0.000 0.465 52 D N 1.630 121.906 120.400 -0.208 0.000 2.193 52 D HA 0.425 5.065 4.640 -0.000 0.000 0.244 52 D C -0.916 175.255 176.300 -0.216 0.000 1.064 52 D CA -0.022 53.947 54.000 -0.052 0.000 0.845 52 D CB 1.049 41.866 40.800 0.027 0.000 1.148 52 D HN 0.399 nan 8.370 nan 0.000 0.464 53 Y N 0.366 120.722 120.300 0.093 0.000 2.393 53 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 53 Y C 1.154 177.101 175.900 0.079 0.000 0.988 53 Y CA -0.442 57.705 58.100 0.078 0.000 1.078 53 Y CB 2.123 40.625 38.460 0.070 0.000 1.203 53 Y HN 0.633 nan 8.280 nan 0.000 0.453 54 G N 1.668 110.595 108.800 0.213 0.000 2.760 54 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 54 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 54 G C 0.458 175.418 174.900 0.101 0.000 1.359 54 G CA -0.171 45.016 45.100 0.145 0.000 0.861 54 G HN 0.876 nan 8.290 nan 0.000 0.541 55 I N -0.301 120.312 120.570 0.071 0.000 2.567 55 I HA 0.055 4.225 4.170 -0.000 0.000 0.257 55 I C 1.891 178.023 176.117 0.026 0.000 1.184 55 I CA 1.360 62.686 61.300 0.043 0.000 1.451 55 I CB -0.154 37.843 38.000 -0.005 0.000 1.089 55 I HN 0.380 nan 8.210 nan 0.000 0.441 56 L N 0.176 121.434 121.223 0.058 0.000 2.959 56 L HA 0.206 4.546 4.340 -0.000 0.000 0.259 56 L C 0.081 177.118 176.870 0.278 0.000 1.185 56 L CA -0.172 54.724 54.840 0.093 0.000 0.998 56 L CB 0.230 42.328 42.059 0.064 0.000 1.337 56 L HN 0.158 nan 8.230 nan 0.000 0.555 57 Q N 1.617 121.539 119.800 0.203 0.000 2.431 57 Q HA -0.197 4.143 4.340 -0.000 0.000 0.344 57 Q C -0.179 175.972 176.000 0.251 0.000 1.384 57 Q CA 0.824 56.752 55.803 0.207 0.000 0.984 57 Q CB -1.290 27.557 28.738 0.182 0.000 1.204 57 Q HN 0.312 nan 8.270 nan 0.000 0.392 58 I N 1.010 121.736 120.570 0.260 0.000 2.556 58 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 58 I C 1.362 177.669 176.117 0.318 0.000 1.114 58 I CA 0.014 61.459 61.300 0.243 0.000 1.418 58 I CB 0.311 38.437 38.000 0.210 0.000 1.394 58 I HN 0.225 nan 8.210 nan 0.000 0.552 59 N N 3.902 122.816 118.700 0.357 0.000 2.497 59 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 59 N C 1.033 176.743 175.510 0.334 0.000 1.171 59 N CA 0.071 53.338 53.050 0.361 0.000 0.948 59 N CB 1.103 39.833 38.487 0.405 0.000 1.069 59 N HN 0.664 nan 8.380 nan 0.000 0.460 60 S N 3.431 119.291 115.700 0.266 0.000 2.522 60 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 60 S C 1.656 176.249 174.600 -0.012 0.000 0.986 60 S CA 0.288 58.592 58.200 0.173 0.000 0.929 60 S CB 0.098 63.462 63.200 0.273 0.000 0.769 60 S HN 0.727 nan 8.310 nan 0.000 0.529 61 R N -0.473 119.957 120.500 -0.117 0.000 2.112 61 R HA 0.144 4.484 4.340 -0.000 0.000 0.216 61 R C 1.382 177.249 176.300 -0.722 0.000 1.080 61 R CA 0.860 56.688 56.100 -0.453 0.000 0.996 61 R CB -0.130 29.794 30.300 -0.626 0.000 0.902 61 R HN 0.554 nan 8.270 nan 0.000 0.449 62 W N -1.432 119.729 121.300 -0.233 0.000 2.640 62 W HA 0.182 4.842 4.660 -0.000 0.000 0.271 62 W C 1.221 177.246 176.519 -0.823 0.000 1.218 62 W CA -0.367 56.605 57.345 -0.620 0.000 1.382 62 W CB -0.036 28.886 29.460 -0.895 0.000 1.067 62 W HN 0.067 nan 8.180 nan 0.000 0.590 63 W N -0.851 120.551 121.300 0.168 0.000 2.952 63 W HA 0.203 4.863 4.660 0.000 0.000 0.251 63 W C 0.948 177.496 176.519 0.048 0.000 1.144 63 W CA 0.103 57.509 57.345 0.103 0.000 1.551 63 W CB -0.620 28.896 29.460 0.093 0.000 0.978 63 W HN -0.344 nan 8.180 nan 0.000 0.648 64 c N 0.141 118.876 118.600 0.225 0.000 2.771 64 c HA 0.736 5.306 4.570 -0.000 0.000 0.333 64 c C -0.364 173.730 174.090 0.006 0.000 1.267 64 c CA -1.138 55.246 56.329 0.092 0.000 1.721 64 c CB 0.953 43.493 42.510 0.050 0.000 2.222 64 c HN 0.245 nan 8.230 nan 0.000 0.485 65 N N 0.729 119.403 118.700 -0.043 0.000 2.476 65 N HA 0.382 5.122 4.740 -0.000 0.000 0.257 65 N C -0.119 175.329 175.510 -0.102 0.000 0.970 65 N CA -0.163 52.850 53.050 -0.063 0.000 0.938 65 N CB 0.961 39.418 38.487 -0.050 0.000 1.144 65 N HN 0.832 nan 8.380 nan 0.000 0.500 66 D N 2.517 122.865 120.400 -0.087 0.000 2.402 66 D HA 0.176 4.816 4.640 -0.000 0.000 0.216 66 D C 1.060 177.342 176.300 -0.030 0.000 1.128 66 D CA 0.031 53.974 54.000 -0.096 0.000 0.833 66 D CB -0.509 40.265 40.800 -0.042 0.000 0.971 66 D HN 0.704 nan 8.370 nan 0.000 0.503 67 G N 2.170 110.950 108.800 -0.033 0.000 2.212 67 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.267 67 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.267 67 G C 0.857 175.750 174.900 -0.011 0.000 1.002 67 G CA 0.782 45.868 45.100 -0.023 0.000 0.729 67 G HN 0.671 nan 8.290 nan 0.000 0.517 68 R N -1.542 118.958 120.500 0.001 0.000 2.527 68 R HA 0.318 4.658 4.340 -0.000 0.000 0.402 68 R C -0.330 175.970 176.300 0.000 0.000 0.933 68 R CA 0.208 56.312 56.100 0.007 0.000 1.171 68 R CB 0.181 30.498 30.300 0.028 0.000 1.612 68 R HN 0.174 nan 8.270 nan 0.000 0.546 69 T N 4.024 118.569 114.554 -0.016 0.000 2.779 69 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 69 T C -2.570 172.085 174.700 -0.076 0.000 0.987 69 T CA -1.453 60.624 62.100 -0.039 0.000 0.966 69 T CB 2.031 70.875 68.868 -0.040 0.000 0.933 69 T HN 0.105 nan 8.240 nan 0.000 0.442 70 P HA 0.264 nan 4.420 nan 0.000 0.271 70 P C 0.718 177.930 177.300 -0.147 0.000 1.216 70 P CA 0.063 63.106 63.100 -0.094 0.000 0.776 70 P CB 0.560 32.217 31.700 -0.072 0.000 0.881 71 G N 1.607 110.319 108.800 -0.146 0.000 2.273 71 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 71 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 71 G C 0.327 175.055 174.900 -0.287 0.000 1.047 71 G CA 0.313 45.295 45.100 -0.197 0.000 0.869 71 G HN 0.803 nan 8.290 nan 0.000 0.502 72 S N -1.290 114.273 115.700 -0.228 0.000 2.533 72 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 72 S C 1.640 176.095 174.600 -0.243 0.000 1.304 72 S CA 0.104 58.153 58.200 -0.251 0.000 1.063 72 S CB 0.640 63.747 63.200 -0.155 0.000 0.881 72 S HN 0.444 nan 8.310 nan 0.000 0.493 73 R N 2.947 123.263 120.500 -0.308 0.000 2.237 73 R HA 0.261 4.601 4.340 -0.000 0.000 0.195 73 R C 0.565 176.782 176.300 -0.138 0.000 0.956 73 R CA 0.373 56.340 56.100 -0.221 0.000 1.029 73 R CB -0.441 29.712 30.300 -0.244 0.000 0.972 73 R HN 0.827 nan 8.270 nan 0.000 0.493 74 N N 0.839 119.463 118.700 -0.128 0.000 2.698 74 N HA -0.197 4.543 4.740 -0.000 0.000 0.258 74 N C -0.113 175.402 175.510 0.007 0.000 0.978 74 N CA 0.276 53.303 53.050 -0.037 0.000 0.777 74 N CB -0.911 37.558 38.487 -0.030 0.000 0.907 74 N HN 0.300 nan 8.380 nan 0.000 0.543 75 L N -1.701 119.511 121.223 -0.018 0.000 2.450 75 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 75 L C 1.737 178.752 176.870 0.242 0.000 1.149 75 L CA 0.788 55.662 54.840 0.056 0.000 0.816 75 L CB -0.197 41.773 42.059 -0.148 0.000 0.932 75 L HN 0.493 nan 8.230 nan 0.000 0.449 76 c N -0.092 118.684 118.600 0.294 0.000 2.855 76 c HA 0.167 4.737 4.570 -0.000 0.000 0.279 76 c C 0.937 175.107 174.090 0.133 0.000 1.270 76 c CA -0.676 55.802 56.329 0.247 0.000 1.702 76 c CB -1.642 41.029 42.510 0.270 0.000 1.949 76 c HN 0.613 nan 8.230 nan 0.000 0.618 77 N N 0.852 119.611 118.700 0.098 0.000 2.699 77 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 77 N C -0.908 174.627 175.510 0.041 0.000 0.993 77 N CA 0.770 53.851 53.050 0.053 0.000 0.759 77 N CB -0.899 37.615 38.487 0.045 0.000 0.906 77 N HN 0.620 nan 8.380 nan 0.000 0.541 78 I N -0.960 119.634 120.570 0.040 0.000 2.752 78 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 78 I C -2.550 173.561 176.117 -0.010 0.000 1.219 78 I CA -2.344 58.968 61.300 0.019 0.000 1.030 78 I CB 2.165 40.185 38.000 0.033 0.000 1.259 78 I HN -0.161 nan 8.210 nan 0.000 0.423 79 P HA 0.161 nan 4.420 nan 0.000 0.281 79 P C 0.559 177.783 177.300 -0.126 0.000 1.252 79 P CA -0.055 63.000 63.100 -0.075 0.000 0.778 79 P CB 0.969 32.632 31.700 -0.061 0.000 0.895 80 c N 2.017 120.472 118.600 -0.242 0.000 2.410 80 c HA -0.133 4.437 4.570 -0.000 0.000 0.281 80 c C 2.907 176.773 174.090 -0.374 0.000 1.318 80 c CA 1.753 57.813 56.329 -0.448 0.000 1.776 80 c CB -1.955 39.894 42.510 -1.102 0.000 1.942 80 c HN 0.698 nan 8.230 nan 0.000 0.508 81 S N 1.712 117.262 115.700 -0.250 0.000 2.419 81 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 81 S C 1.785 176.352 174.600 -0.054 0.000 1.016 81 S CA 1.229 59.358 58.200 -0.119 0.000 0.974 81 S CB -0.425 62.732 63.200 -0.071 0.000 0.786 81 S HN 0.652 nan 8.310 nan 0.000 0.492 82 A N 0.901 123.688 122.820 -0.055 0.000 2.235 82 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 82 A C 1.736 179.318 177.584 -0.004 0.000 1.172 82 A CA 0.317 52.343 52.037 -0.020 0.000 0.786 82 A CB -0.531 18.459 19.000 -0.017 0.000 0.804 82 A HN 0.579 nan 8.150 nan 0.000 0.479 83 L N -0.752 120.468 121.223 -0.006 0.000 2.700 83 L HA 0.267 4.607 4.340 -0.000 0.000 0.234 83 L C 0.388 177.299 176.870 0.067 0.000 1.156 83 L CA 0.054 54.913 54.840 0.032 0.000 0.946 83 L CB 0.130 42.221 42.059 0.053 0.000 1.216 83 L HN 0.294 nan 8.230 nan 0.000 0.493 84 L N -1.009 120.251 121.223 0.061 0.000 3.141 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.267 84 L C 0.786 177.699 176.870 0.071 0.000 1.281 84 L CA -0.026 54.866 54.840 0.085 0.000 1.037 84 L CB 0.587 42.707 42.059 0.101 0.000 1.407 84 L HN 0.071 nan 8.230 nan 0.000 0.566 85 S N -0.449 115.288 115.700 0.062 0.000 2.632 85 S HA 0.178 4.648 4.470 -0.000 0.000 0.271 85 S C 1.385 176.042 174.600 0.095 0.000 1.260 85 S CA -0.099 58.139 58.200 0.064 0.000 1.010 85 S CB 1.430 64.660 63.200 0.049 0.000 0.965 85 S HN 0.378 nan 8.310 nan 0.000 0.534 86 S N 1.382 117.143 115.700 0.102 0.000 2.561 86 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 86 S C 0.258 174.997 174.600 0.232 0.000 0.977 86 S CA 0.035 58.329 58.200 0.157 0.000 0.926 86 S CB -0.290 62.956 63.200 0.076 0.000 0.769 86 S HN 0.747 nan 8.310 nan 0.000 0.533 87 D N 2.296 122.783 120.400 0.145 0.000 2.317 87 D HA 0.147 4.787 4.640 -0.000 0.000 0.234 87 D C 1.094 177.429 176.300 0.059 0.000 1.112 87 D CA -0.752 53.326 54.000 0.130 0.000 0.840 87 D CB 0.991 41.844 40.800 0.088 0.000 1.078 87 D HN 0.207 nan 8.370 nan 0.000 0.486 88 I N 2.193 122.751 120.570 -0.021 0.000 3.550 88 I HA -0.030 4.140 4.170 -0.000 0.000 0.295 88 I C 1.093 177.071 176.117 -0.231 0.000 1.291 88 I CA 0.187 61.383 61.300 -0.172 0.000 1.298 88 I CB -1.527 36.251 38.000 -0.372 0.000 1.026 88 I HN 0.128 nan 8.210 nan 0.000 0.491 89 T N 2.729 117.216 114.554 -0.111 0.000 2.570 89 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 89 T C 2.171 176.826 174.700 -0.075 0.000 1.071 89 T CA 2.817 64.894 62.100 -0.038 0.000 1.172 89 T CB -0.470 68.472 68.868 0.123 0.000 0.864 89 T HN 0.625 nan 8.240 nan 0.000 0.421 90 A N 1.137 123.936 122.820 -0.034 0.000 1.903 90 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 90 A C 2.644 180.199 177.584 -0.048 0.000 1.191 90 A CA 2.448 54.471 52.037 -0.025 0.000 0.638 90 A CB -1.105 17.893 19.000 -0.004 0.000 0.823 90 A HN 0.457 nan 8.150 nan 0.000 0.451 91 S N -0.893 114.765 115.700 -0.070 0.000 2.368 91 S HA -0.109 4.360 4.470 -0.000 0.000 0.225 91 S C 1.900 176.420 174.600 -0.132 0.000 1.030 91 S CA 1.336 59.495 58.200 -0.069 0.000 0.999 91 S CB -0.404 62.754 63.200 -0.070 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.496 122.261 119.914 -0.248 0.000 2.343 92 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 92 V C 1.869 177.797 176.094 -0.277 0.000 1.051 92 V CA 1.710 63.795 62.300 -0.358 0.000 1.036 92 V CB -0.881 30.583 31.823 -0.599 0.000 0.654 92 V HN 0.509 nan 8.190 nan 0.000 0.451 93 N N -0.951 117.644 118.700 -0.174 0.000 2.142 93 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 93 N C 1.916 177.378 175.510 -0.081 0.000 1.023 93 N CA 1.545 54.527 53.050 -0.114 0.000 0.852 93 N CB -0.271 38.188 38.487 -0.047 0.000 0.998 93 N HN 0.521 nan 8.380 nan 0.000 0.424 94 c N 0.821 119.387 118.600 -0.057 0.000 2.450 94 c HA 0.158 4.728 4.570 -0.000 0.000 0.279 94 c C 2.810 176.842 174.090 -0.095 0.000 1.335 94 c CA 0.740 57.046 56.329 -0.039 0.000 1.749 94 c CB -1.132 41.379 42.510 0.002 0.000 1.963 94 c HN 0.450 nan 8.230 nan 0.000 0.501 95 A N 0.232 123.022 122.820 -0.050 0.000 1.969 95 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 95 A C 2.230 179.852 177.584 0.063 0.000 1.169 95 A CA 1.576 53.670 52.037 0.095 0.000 0.635 95 A CB -0.519 18.528 19.000 0.078 0.000 0.810 95 A HN 0.747 nan 8.150 nan 0.000 0.445 96 K N -0.361 119.965 120.400 -0.123 0.000 2.057 96 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 96 K C 2.189 178.862 176.600 0.121 0.000 1.050 96 K CA 1.570 57.781 56.287 -0.127 0.000 0.935 96 K CB -0.116 32.144 32.500 -0.401 0.000 0.715 96 K HN 0.511 nan 8.250 nan 0.000 0.439 97 K N 1.367 121.789 120.400 0.036 0.000 2.057 97 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 97 K C 2.018 178.626 176.600 0.014 0.000 1.050 97 K CA 1.024 57.353 56.287 0.070 0.000 0.935 97 K CB -0.035 32.514 32.500 0.081 0.000 0.715 97 K HN 0.019 nan 8.250 nan 0.000 0.439 98 I N 0.636 121.072 120.570 -0.222 0.000 2.151 98 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 98 I C 2.355 178.418 176.117 -0.090 0.000 1.080 98 I CA 1.244 62.255 61.300 -0.483 0.000 1.339 98 I CB -0.229 37.234 38.000 -0.895 0.000 1.039 98 I HN 0.133 nan 8.210 nan 0.000 0.409 99 V N -1.074 118.910 119.914 0.116 0.000 2.719 99 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 99 V C 2.425 178.647 176.094 0.213 0.000 1.065 99 V CA 2.086 64.517 62.300 0.219 0.000 1.086 99 V CB 0.336 32.416 31.823 0.428 0.000 0.700 99 V HN 0.428 nan 8.190 nan 0.000 0.467 100 S N -0.148 115.690 115.700 0.231 0.000 2.423 100 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 100 S C 1.292 175.962 174.600 0.118 0.000 1.014 100 S CA 1.322 59.624 58.200 0.170 0.000 0.965 100 S CB -0.459 62.865 63.200 0.207 0.000 0.785 100 S HN 0.733 nan 8.310 nan 0.000 0.495 101 D N 0.785 121.261 120.400 0.125 0.000 2.413 101 D HA 0.278 4.918 4.640 -0.000 0.000 0.237 101 D C 1.326 177.683 176.300 0.095 0.000 1.171 101 D CA 0.642 54.715 54.000 0.122 0.000 0.839 101 D CB -0.389 40.523 40.800 0.186 0.000 0.950 101 D HN 0.511 nan 8.370 nan 0.000 0.499 102 G N 1.394 110.243 108.800 0.082 0.000 2.196 102 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.268 102 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.268 102 G C 1.208 176.139 174.900 0.052 0.000 0.975 102 G CA 0.186 45.324 45.100 0.063 0.000 0.648 102 G HN 0.352 nan 8.290 nan 0.000 0.538 103 N N 1.502 120.231 118.700 0.048 0.000 2.520 103 N HA 0.134 4.874 4.740 -0.000 0.000 0.185 103 N C 1.697 177.196 175.510 -0.019 0.000 1.068 103 N CA 1.365 54.417 53.050 0.004 0.000 0.911 103 N CB -0.182 38.297 38.487 -0.012 0.000 0.961 103 N HN 1.522 nan 8.380 nan 0.000 0.446 104 G N 1.261 110.075 108.800 0.025 0.000 2.939 104 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.278 104 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.278 104 G C 0.763 175.544 174.900 -0.199 0.000 1.487 104 G CA -0.058 45.049 45.100 0.011 0.000 0.935 104 G HN 0.178 nan 8.290 nan 0.000 0.553 105 M N 0.773 119.978 119.600 -0.658 0.000 2.630 105 M HA -0.028 4.452 4.480 -0.000 0.000 0.254 105 M C 2.085 178.085 176.300 -0.500 0.000 1.092 105 M CA 0.622 55.324 55.300 -0.997 0.000 1.087 105 M CB -0.383 30.701 32.600 -2.527 0.000 1.453 105 M HN 0.554 nan 8.290 nan 0.000 0.509 106 N N 1.118 119.698 118.700 -0.200 0.000 2.519 106 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 106 N C 1.576 177.149 175.510 0.104 0.000 1.062 106 N CA 1.002 54.160 53.050 0.180 0.000 0.910 106 N CB 0.007 38.593 38.487 0.166 0.000 0.958 106 N HN 0.348 nan 8.380 nan 0.000 0.445 107 A N -0.067 122.728 122.820 -0.041 0.000 2.067 107 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 107 A C 0.674 178.105 177.584 -0.256 0.000 1.158 107 A CA 0.335 52.244 52.037 -0.214 0.000 0.661 107 A CB -0.158 18.566 19.000 -0.460 0.000 0.801 107 A HN 0.260 nan 8.150 nan 0.000 0.452 108 W N -0.354 120.931 121.300 -0.026 0.000 2.331 108 W HA 0.319 4.979 4.660 0.000 0.000 0.306 108 W C 1.158 177.738 176.519 0.101 0.000 1.162 108 W CA -0.631 56.732 57.345 0.031 0.000 1.232 108 W CB 1.351 30.813 29.460 0.005 0.000 1.235 108 W HN 0.021 nan 8.180 nan 0.000 0.479 109 V N 5.029 125.078 119.914 0.225 0.000 2.392 109 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 109 V C 1.985 178.174 176.094 0.157 0.000 1.059 109 V CA 2.976 65.370 62.300 0.157 0.000 1.051 109 V CB -0.391 31.491 31.823 0.098 0.000 0.658 109 V HN 0.658 nan 8.190 nan 0.000 0.455 110 A N -1.289 121.652 122.820 0.201 0.000 1.898 110 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 110 A C 1.944 179.592 177.584 0.105 0.000 1.181 110 A CA 1.840 53.959 52.037 0.136 0.000 0.620 110 A CB -1.071 18.037 19.000 0.180 0.000 0.819 110 A HN 0.839 nan 8.150 nan 0.000 0.442 111 W N 0.872 122.190 121.300 0.030 0.000 2.355 111 W HA -0.216 4.443 4.660 -0.000 0.000 0.309 111 W C 2.323 178.816 176.519 -0.043 0.000 1.206 111 W CA 2.276 59.594 57.345 -0.044 0.000 1.284 111 W CB -0.121 29.295 29.460 -0.075 0.000 1.145 111 W HN 0.299 nan 8.180 nan 0.000 0.502 112 R N 0.929 121.540 120.500 0.186 0.000 2.091 112 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 112 R C 1.635 177.836 176.300 -0.166 0.000 1.136 112 R CA 2.303 58.409 56.100 0.009 0.000 0.959 112 R CB -1.057 29.333 30.300 0.151 0.000 0.856 112 R HN 0.129 nan 8.270 nan 0.000 0.437 113 N N -0.451 118.171 118.700 -0.131 0.000 2.392 113 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 113 N C 0.676 176.014 175.510 -0.287 0.000 1.066 113 N CA 0.549 53.496 53.050 -0.171 0.000 0.895 113 N CB 0.389 38.810 38.487 -0.110 0.000 0.988 113 N HN 0.172 nan 8.380 nan 0.000 0.457 114 R N -1.279 118.983 120.500 -0.397 0.000 2.513 114 R HA 0.339 4.679 4.340 -0.000 0.000 0.245 114 R C 1.052 177.028 176.300 -0.541 0.000 0.908 114 R CA 0.085 55.813 56.100 -0.620 0.000 1.023 114 R CB -0.140 29.439 30.300 -1.202 0.000 1.338 114 R HN 0.160 nan 8.270 nan 0.000 0.575 115 c N 0.621 118.888 118.600 -0.555 0.000 2.478 115 c HA 0.268 4.838 4.570 -0.000 0.000 0.397 115 c C 1.203 174.841 174.090 -0.754 0.000 1.360 115 c CA -0.524 55.457 56.329 -0.580 0.000 2.191 115 c CB 0.373 42.485 42.510 -0.664 0.000 2.654 115 c HN 0.243 nan 8.230 nan 0.000 0.548 116 K N 1.312 120.995 120.400 -1.195 0.000 2.511 116 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 116 K C 1.169 177.514 176.600 -0.425 0.000 1.008 116 K CA 1.278 56.963 56.287 -1.004 0.000 1.050 116 K CB -0.156 31.782 32.500 -0.937 0.000 0.889 116 K HN 0.641 nan 8.250 nan 0.000 0.484 117 G N 2.467 111.123 108.800 -0.239 0.000 2.162 117 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 117 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 117 G C 0.212 175.058 174.900 -0.089 0.000 0.976 117 G CA 0.853 45.881 45.100 -0.120 0.000 0.655 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.748 111.749 114.554 -0.096 0.000 2.893 118 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 118 T C -0.060 174.661 174.700 0.035 0.000 0.991 118 T CA 0.245 62.328 62.100 -0.027 0.000 0.950 118 T CB 1.915 70.777 68.868 -0.010 0.000 1.223 118 T HN 0.099 nan 8.240 nan 0.000 0.585 119 D N 0.854 121.293 120.400 0.064 0.000 2.551 119 D HA 0.195 4.835 4.640 -0.000 0.000 0.223 119 D C 1.534 177.926 176.300 0.154 0.000 1.144 119 D CA -0.393 53.651 54.000 0.074 0.000 1.025 119 D CB -0.318 40.499 40.800 0.028 0.000 1.085 119 D HN 0.506 nan 8.370 nan 0.000 0.506 120 V N 1.091 121.126 119.914 0.202 0.000 2.667 120 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 120 V C 2.077 178.355 176.094 0.308 0.000 1.065 120 V CA 0.876 63.381 62.300 0.341 0.000 1.083 120 V CB -0.521 31.468 31.823 0.277 0.000 0.692 120 V HN 0.395 nan 8.190 nan 0.000 0.468 121 Q N 0.906 120.816 119.800 0.184 0.000 2.234 121 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 121 Q C 2.306 178.370 176.000 0.105 0.000 0.980 121 Q CA 1.969 57.858 55.803 0.143 0.000 0.869 121 Q CB -0.379 28.415 28.738 0.093 0.000 0.912 121 Q HN 0.772 nan 8.270 nan 0.000 0.436 122 A N -0.680 122.166 122.820 0.043 0.000 1.978 122 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 122 A C 1.529 179.015 177.584 -0.163 0.000 1.170 122 A CA 1.043 53.016 52.037 -0.106 0.000 0.636 122 A CB -1.084 17.778 19.000 -0.231 0.000 0.810 122 A HN 0.518 nan 8.150 nan 0.000 0.448 123 W N 0.098 121.451 121.300 0.088 0.000 2.721 123 W HA 0.090 4.750 4.660 -0.000 0.000 0.245 123 W C 1.579 178.143 176.519 0.075 0.000 1.276 123 W CA 0.849 58.253 57.345 0.099 0.000 1.342 123 W CB -0.135 29.404 29.460 0.131 0.000 1.135 123 W HN 0.534 nan 8.180 nan 0.000 0.654 124 I N -2.979 117.711 120.570 0.200 0.000 4.154 124 I HA 0.363 4.533 4.170 -0.000 0.000 0.334 124 I C 0.770 176.930 176.117 0.072 0.000 1.371 124 I CA -0.528 60.854 61.300 0.137 0.000 1.110 124 I CB -0.197 37.885 38.000 0.136 0.000 1.085 124 I HN -0.359 nan 8.210 nan 0.000 0.398 125 R N 1.842 122.365 120.500 0.038 0.000 2.539 125 R HA 0.427 4.767 4.340 -0.000 0.000 0.275 125 R C 1.177 177.476 176.300 -0.001 0.000 1.077 125 R CA 0.982 57.087 56.100 0.009 0.000 1.097 125 R CB 0.827 31.117 30.300 -0.017 0.000 1.018 125 R HN 0.474 nan 8.270 nan 0.000 0.483 126 G N 1.053 109.854 108.800 0.002 0.000 2.162 126 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 126 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 126 G C 0.762 175.666 174.900 0.008 0.000 0.976 126 G CA 0.332 45.432 45.100 -0.000 0.000 0.655 126 G HN 0.683 nan 8.290 nan 0.000 0.533 127 c N 0.083 118.693 118.600 0.017 0.000 2.512 127 c HA 0.360 4.930 4.570 -0.000 0.000 0.276 127 c C 1.497 175.597 174.090 0.017 0.000 1.368 127 c CA 0.581 56.922 56.329 0.021 0.000 1.755 127 c CB -0.728 41.801 42.510 0.032 0.000 2.008 127 c HN 0.721 nan 8.230 nan 0.000 0.511 128 R N -0.518 119.992 120.500 0.017 0.000 2.496 128 R HA -0.126 4.213 4.340 -0.000 0.000 0.326 128 R C -1.075 175.235 176.300 0.017 0.000 1.032 128 R CA -0.117 55.991 56.100 0.014 0.000 0.827 128 R CB -1.567 28.739 30.300 0.010 0.000 2.368 128 R HN 0.258 nan 8.270 nan 0.000 0.490 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502