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 2f2n_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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 2 V N 4.641 124.546 119.914 -0.014 0.000 2.357 2 V HA 0.453 4.448 4.120 -0.207 0.000 0.284 2 V C -0.341 175.780 176.094 0.045 0.000 1.018 2 V CA -0.635 61.720 62.300 0.090 0.000 0.841 2 V CB 0.586 32.466 31.823 0.096 0.000 0.991 2 V HN 0.580 nan 8.190 nan 0.000 0.437 3 F N 2.429 122.394 119.950 0.025 0.000 2.410 3 F HA 0.582 5.004 4.527 -0.175 0.000 0.334 3 F C 1.325 177.027 175.800 -0.164 0.000 1.134 3 F CA 0.546 58.484 58.000 -0.103 0.000 1.227 3 F CB 0.921 39.789 39.000 -0.220 0.000 1.194 3 F HN 0.568 nan 8.300 nan 0.000 0.571 4 G N 1.645 110.449 108.800 0.008 0.000 2.476 4 G HA2 0.201 4.037 3.960 -0.207 0.000 0.269 4 G HA3 0.201 4.037 3.960 -0.207 0.000 0.269 4 G C 0.766 175.480 174.900 -0.309 0.000 1.195 4 G CA -0.580 44.477 45.100 -0.072 0.000 0.843 4 G HN 0.809 nan 8.290 nan 0.000 0.545 5 R N 0.161 120.491 120.500 -0.282 0.000 2.083 5 R HA -0.129 4.087 4.340 -0.207 0.000 0.237 5 R C 2.182 178.398 176.300 -0.140 0.000 1.137 5 R CA 2.162 58.083 56.100 -0.298 0.000 0.951 5 R CB -0.671 29.723 30.300 0.157 0.000 0.851 5 R HN 0.518 nan 8.270 nan 0.000 0.434 6 c N 0.760 119.338 118.600 -0.038 0.000 2.457 6 c HA 0.034 4.480 4.570 -0.207 0.000 0.278 6 c C 2.327 176.411 174.090 -0.011 0.000 1.309 6 c CA 0.591 56.917 56.329 -0.005 0.000 1.735 6 c CB -0.646 41.873 42.510 0.015 0.000 1.992 6 c HN 0.574 nan 8.230 nan 0.000 0.493 7 E N 0.824 121.025 120.200 0.001 0.000 2.077 7 E HA -0.165 4.060 4.350 -0.207 0.000 0.193 7 E C 1.918 178.571 176.600 0.088 0.000 0.989 7 E CA 0.707 57.151 56.400 0.073 0.000 0.800 7 E CB -0.348 29.419 29.700 0.112 0.000 0.746 7 E HN 0.461 nan 8.360 nan 0.000 0.452 8 L N 0.458 121.649 121.223 -0.053 0.000 2.056 8 L HA -0.050 4.165 4.340 -0.207 0.000 0.207 8 L C 2.062 178.796 176.870 -0.227 0.000 1.078 8 L CA 1.926 56.551 54.840 -0.358 0.000 0.749 8 L CB -0.850 40.833 42.059 -0.628 0.000 0.901 8 L HN 0.118 nan 8.230 nan 0.000 0.433 9 A N -0.453 122.290 122.820 -0.128 0.000 1.908 9 A HA -0.191 4.004 4.320 -0.207 0.000 0.218 9 A C 2.440 180.006 177.584 -0.031 0.000 1.181 9 A CA 2.094 54.104 52.037 -0.046 0.000 0.627 9 A CB -1.192 17.817 19.000 0.014 0.000 0.818 9 A HN 0.569 nan 8.150 nan 0.000 0.445 10 A N -0.424 122.388 122.820 -0.014 0.000 1.930 10 A HA 0.235 4.430 4.320 -0.207 0.000 0.217 10 A C 2.501 180.093 177.584 0.014 0.000 1.175 10 A CA 1.905 53.947 52.037 0.008 0.000 0.627 10 A CB -0.966 18.048 19.000 0.022 0.000 0.815 10 A HN 1.049 nan 8.150 nan 0.000 0.443 11 A N -0.366 122.458 122.820 0.008 0.000 1.877 11 A HA -0.138 4.058 4.320 -0.207 0.000 0.216 11 A C 2.262 179.866 177.584 0.034 0.000 1.186 11 A CA 1.865 53.927 52.037 0.042 0.000 0.620 11 A CB -0.546 18.444 19.000 -0.017 0.000 0.822 11 A HN 0.522 nan 8.150 nan 0.000 0.443 12 M N -1.066 118.470 119.600 -0.107 0.000 2.175 12 M HA -0.117 4.238 4.480 -0.207 0.000 0.264 12 M C 2.258 178.509 176.300 -0.082 0.000 1.063 12 M CA 1.777 56.984 55.300 -0.155 0.000 1.119 12 M CB -0.255 32.220 32.600 -0.208 0.000 1.377 12 M HN 0.458 nan 8.290 nan 0.000 0.415 13 K N 0.586 120.964 120.400 -0.037 0.000 2.057 13 K HA -0.141 4.055 4.320 -0.207 0.000 0.207 13 K C 2.012 178.601 176.600 -0.019 0.000 1.049 13 K CA 1.351 57.626 56.287 -0.019 0.000 0.931 13 K CB 0.025 32.526 32.500 0.002 0.000 0.714 13 K HN 0.234 nan 8.250 nan 0.000 0.440 14 R N -0.621 119.877 120.500 -0.004 0.000 2.159 14 R HA -0.127 4.089 4.340 -0.207 0.000 0.237 14 R C 1.344 177.556 176.300 -0.146 0.000 1.131 14 R CA 1.397 57.461 56.100 -0.060 0.000 0.982 14 R CB -0.217 30.046 30.300 -0.061 0.000 0.868 14 R HN 0.382 nan 8.270 nan 0.000 0.453 15 H N -1.473 117.525 119.070 -0.121 0.000 2.526 15 H HA 0.192 4.635 4.556 -0.189 0.000 0.274 15 H C 0.949 176.166 175.328 -0.185 0.000 0.999 15 H CA 0.613 56.569 56.048 -0.153 0.000 1.157 15 H CB 0.856 30.502 29.762 -0.193 0.000 1.407 15 H HN 0.413 nan 8.280 nan 0.000 0.568 16 G N 0.491 109.249 108.800 -0.070 0.000 2.136 16 G HA2 -0.276 3.560 3.960 -0.207 0.000 0.242 16 G HA3 -0.276 3.560 3.960 -0.207 0.000 0.242 16 G C 0.930 175.756 174.900 -0.123 0.000 0.989 16 G CA 0.397 45.453 45.100 -0.073 0.000 0.682 16 G HN 0.440 nan 8.290 nan 0.000 0.522 17 L N -0.021 121.054 121.223 -0.246 0.000 2.418 17 L HA 0.159 4.375 4.340 -0.207 0.000 0.218 17 L C 1.296 178.105 176.870 -0.101 0.000 1.125 17 L CA 0.315 54.900 54.840 -0.426 0.000 0.835 17 L CB -0.023 41.469 42.059 -0.944 0.000 0.953 17 L HN 0.241 nan 8.230 nan 0.000 0.454 18 D N 0.968 121.378 120.400 0.017 0.000 2.382 18 D HA -0.066 4.450 4.640 -0.207 0.000 0.259 18 D C 0.705 177.111 176.300 0.177 0.000 1.224 18 D CA 0.447 54.528 54.000 0.135 0.000 0.894 18 D CB 0.236 41.092 40.800 0.093 0.000 1.127 18 D HN 0.025 nan 8.370 nan 0.000 0.487 19 N N 2.695 121.550 118.700 0.257 0.000 2.782 19 N HA -0.294 4.322 4.740 -0.207 0.000 0.251 19 N C -1.134 174.507 175.510 0.219 0.000 1.101 19 N CA 0.307 53.480 53.050 0.206 0.000 0.764 19 N CB -2.055 36.500 38.487 0.113 0.000 1.122 19 N HN 0.497 nan 8.380 nan 0.000 0.561 20 Y N 2.241 122.667 120.300 0.211 0.000 2.605 20 Y HA 0.186 4.618 4.550 -0.197 0.000 0.336 20 Y C 0.980 177.064 175.900 0.307 0.000 1.111 20 Y CA 0.239 58.451 58.100 0.187 0.000 1.422 20 Y CB 0.323 38.830 38.460 0.078 0.000 1.193 20 Y HN 0.137 nan 8.280 nan 0.000 0.526 21 R N 4.204 124.486 120.500 -0.363 0.000 3.627 21 R HA -0.216 4.000 4.340 -0.207 0.000 0.281 21 R C 1.007 177.223 176.300 -0.139 0.000 1.140 21 R CA 1.012 56.967 56.100 -0.242 0.000 0.761 21 R CB -2.129 28.021 30.300 -0.250 0.000 1.181 21 R HN 1.448 nan 8.270 nan 0.000 0.472 22 G N -1.807 106.930 108.800 -0.106 0.000 2.175 22 G HA2 -0.357 3.479 3.960 -0.207 0.000 0.244 22 G HA3 -0.357 3.479 3.960 -0.207 0.000 0.244 22 G C -0.329 174.401 174.900 -0.282 0.000 0.982 22 G CA 0.314 45.289 45.100 -0.208 0.000 0.641 22 G HN 0.329 nan 8.290 nan 0.000 0.527 23 Y N 2.381 122.750 120.300 0.116 0.000 2.385 23 Y HA 0.551 4.997 4.550 -0.174 0.000 0.341 23 Y C 1.150 177.189 175.900 0.232 0.000 0.965 23 Y CA -0.495 57.658 58.100 0.087 0.000 1.180 23 Y CB 1.246 39.650 38.460 -0.092 0.000 1.139 23 Y HN 0.377 nan 8.280 nan 0.000 0.502 24 S N 2.521 118.387 115.700 0.275 0.000 2.573 24 S HA -0.007 4.339 4.470 -0.207 0.000 0.277 24 S C 1.216 176.028 174.600 0.353 0.000 1.346 24 S CA -0.745 57.615 58.200 0.267 0.000 1.034 24 S CB 0.782 64.094 63.200 0.187 0.000 0.879 24 S HN 0.769 nan 8.310 nan 0.000 0.528 25 L N 3.118 124.538 121.223 0.327 0.000 2.051 25 L HA 0.012 4.227 4.340 -0.207 0.000 0.214 25 L C 2.389 179.444 176.870 0.310 0.000 1.076 25 L CA 2.531 57.578 54.840 0.344 0.000 0.758 25 L CB -1.489 40.685 42.059 0.192 0.000 0.890 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -1.084 107.868 108.800 0.254 0.000 2.448 26 G HA2 -0.290 3.546 3.960 -0.207 0.000 0.219 26 G HA3 -0.290 3.546 3.960 -0.207 0.000 0.219 26 G C 1.481 176.501 174.900 0.200 0.000 1.127 26 G CA 0.723 45.984 45.100 0.269 0.000 0.766 26 G HN 0.476 nan 8.290 nan 0.000 0.552 27 N N 0.304 119.093 118.700 0.149 0.000 2.120 27 N HA -0.120 4.496 4.740 -0.207 0.000 0.188 27 N C 1.947 177.344 175.510 -0.188 0.000 1.024 27 N CA 1.238 54.310 53.050 0.038 0.000 0.852 27 N CB -0.298 38.139 38.487 -0.084 0.000 1.003 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.008 122.256 121.300 -0.086 0.000 2.418 28 W HA -0.007 4.432 4.660 -0.369 0.000 0.292 28 W C 2.341 178.729 176.519 -0.218 0.000 1.213 28 W CA 0.026 57.229 57.345 -0.237 0.000 1.283 28 W CB -0.730 28.594 29.460 -0.227 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.415 119.544 119.914 0.075 0.000 2.358 29 V HA -0.319 3.677 4.120 -0.207 0.000 0.246 29 V C 2.209 178.162 176.094 -0.235 0.000 1.047 29 V CA 1.703 64.007 62.300 0.007 0.000 1.035 29 V CB -1.197 30.691 31.823 0.108 0.000 0.658 29 V HN 0.418 nan 8.190 nan 0.000 0.452 30 c N 0.511 118.815 118.600 -0.492 0.000 2.413 30 c HA -0.161 4.284 4.570 -0.207 0.000 0.276 30 c C 3.104 176.944 174.090 -0.417 0.000 1.236 30 c CA 1.033 56.823 56.329 -0.898 0.000 1.735 30 c CB -1.217 40.923 42.510 -0.617 0.000 2.031 30 c HN 0.587 nan 8.230 nan 0.000 0.474 31 A N 0.328 123.027 122.820 -0.201 0.000 1.883 31 A HA 0.054 4.250 4.320 -0.207 0.000 0.217 31 A C 2.484 179.942 177.584 -0.211 0.000 1.186 31 A CA 2.418 54.361 52.037 -0.156 0.000 0.624 31 A CB -1.242 17.541 19.000 -0.362 0.000 0.822 31 A HN 0.883 nan 8.150 nan 0.000 0.444 32 A N -0.175 122.515 122.820 -0.217 0.000 1.933 32 A HA -0.135 4.060 4.320 -0.207 0.000 0.218 32 A C 2.051 179.447 177.584 -0.314 0.000 1.175 32 A CA 2.370 54.319 52.037 -0.146 0.000 0.628 32 A CB -0.392 18.618 19.000 0.016 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 K N -0.544 119.471 120.400 -0.643 0.000 2.026 33 K HA -0.088 4.108 4.320 -0.207 0.000 0.208 33 K C 1.259 177.303 176.600 -0.928 0.000 1.048 33 K CA 1.859 57.364 56.287 -1.303 0.000 0.929 33 K CB -0.634 30.879 32.500 -1.645 0.000 0.713 33 K HN 0.354 nan 8.250 nan 0.000 0.439 34 F N 1.125 120.849 119.950 -0.377 0.000 2.512 34 F HA 0.149 4.545 4.527 -0.219 0.000 0.296 34 F C 2.112 177.830 175.800 -0.136 0.000 1.110 34 F CA 0.541 58.410 58.000 -0.219 0.000 1.446 34 F CB -0.033 38.863 39.000 -0.173 0.000 1.092 34 F HN 0.062 nan 8.300 nan 0.000 0.554 35 E N -0.132 120.073 120.200 0.009 0.000 2.046 35 E HA -0.091 4.134 4.350 -0.207 0.000 0.190 35 E C 1.933 178.535 176.600 0.003 0.000 0.982 35 E CA 1.722 58.148 56.400 0.042 0.000 0.800 35 E CB -0.319 29.421 29.700 0.066 0.000 0.756 35 E HN 0.389 nan 8.360 nan 0.000 0.449 36 S N -0.751 114.915 115.700 -0.058 0.000 2.787 36 S HA 0.111 4.457 4.470 -0.207 0.000 0.255 36 S C 0.409 174.960 174.600 -0.082 0.000 1.051 36 S CA -0.023 58.156 58.200 -0.035 0.000 1.124 36 S CB 0.229 63.438 63.200 0.015 0.000 1.104 36 S HN 0.042 nan 8.310 nan 0.000 0.623 37 N N 1.295 119.857 118.700 -0.230 0.000 2.721 37 N HA -0.220 4.395 4.740 -0.207 0.000 0.249 37 N C -0.499 174.911 175.510 -0.167 0.000 1.072 37 N CA 0.876 53.732 53.050 -0.324 0.000 0.710 37 N CB -2.250 36.148 38.487 -0.148 0.000 0.993 37 N HN 0.549 nan 8.380 nan 0.000 0.547 38 F N -3.685 116.239 119.950 -0.043 0.000 3.034 38 F HA -0.276 4.110 4.527 -0.236 0.000 0.286 38 F C 0.831 176.691 175.800 0.100 0.000 0.804 38 F CA 0.657 58.668 58.000 0.018 0.000 1.161 38 F CB -2.042 36.993 39.000 0.059 0.000 1.317 38 F HN 0.374 nan 8.300 nan 0.000 0.453 39 N N 0.898 119.719 118.700 0.203 0.000 2.426 39 N HA 0.266 4.882 4.740 -0.207 0.000 0.257 39 N C 1.214 176.813 175.510 0.148 0.000 1.002 39 N CA 0.657 53.803 53.050 0.160 0.000 0.942 39 N CB 1.226 39.769 38.487 0.092 0.000 1.112 39 N HN 0.214 nan 8.380 nan 0.000 0.499 40 T N 0.773 115.431 114.554 0.173 0.000 3.007 40 T HA -0.094 4.132 4.350 -0.207 0.000 0.270 40 T C 0.981 175.749 174.700 0.114 0.000 1.107 40 T CA 1.155 63.347 62.100 0.153 0.000 1.118 40 T CB -0.035 68.941 68.868 0.181 0.000 0.889 40 T HN 0.576 nan 8.240 nan 0.000 0.506 41 Q N 0.703 120.560 119.800 0.096 0.000 2.280 41 Q HA 0.497 4.713 4.340 -0.207 0.000 0.201 41 Q C 0.720 176.763 176.000 0.072 0.000 0.890 41 Q CA -0.338 55.515 55.803 0.083 0.000 0.947 41 Q CB 0.308 29.085 28.738 0.064 0.000 1.081 41 Q HN 0.670 nan 8.270 nan 0.000 0.502 42 A N 1.800 124.660 122.820 0.067 0.000 2.540 42 A HA 0.232 4.428 4.320 -0.207 0.000 0.239 42 A C 0.408 178.001 177.584 0.016 0.000 1.061 42 A CA 0.414 52.474 52.037 0.039 0.000 0.758 42 A CB 0.057 19.079 19.000 0.037 0.000 0.991 42 A HN 0.229 nan 8.150 nan 0.000 0.502 43 T N -0.042 114.493 114.554 -0.031 0.000 2.916 43 T HA 0.587 4.812 4.350 -0.207 0.000 0.298 43 T C -0.896 173.734 174.700 -0.117 0.000 1.031 43 T CA -0.861 61.163 62.100 -0.127 0.000 0.993 43 T CB 1.439 70.213 68.868 -0.156 0.000 1.045 43 T HN 0.624 nan 8.240 nan 0.000 0.454 44 N N 1.460 120.063 118.700 -0.161 0.000 2.491 44 N HA 0.354 4.970 4.740 -0.207 0.000 0.274 44 N C -0.950 174.481 175.510 -0.133 0.000 1.023 44 N CA -0.694 52.293 53.050 -0.106 0.000 0.902 44 N CB 1.239 39.689 38.487 -0.062 0.000 1.267 44 N HN 0.558 nan 8.380 nan 0.000 0.503 45 R N 2.605 123.045 120.500 -0.100 0.000 2.202 45 R HA 0.370 4.585 4.340 -0.207 0.000 0.334 45 R C -0.407 175.864 176.300 -0.049 0.000 1.036 45 R CA -0.690 55.360 56.100 -0.083 0.000 0.878 45 R CB 0.466 30.729 30.300 -0.062 0.000 1.067 45 R HN 0.539 nan 8.270 nan 0.000 0.457 46 N N 0.824 119.499 118.700 -0.042 0.000 2.495 46 N HA 0.048 4.663 4.740 -0.207 0.000 0.280 46 N C 1.118 176.619 175.510 -0.016 0.000 1.168 46 N CA -0.174 52.859 53.050 -0.027 0.000 0.978 46 N CB 1.481 39.952 38.487 -0.026 0.000 1.191 46 N HN 0.520 nan 8.380 nan 0.000 0.497 47 T N -3.079 111.466 114.554 -0.014 0.000 3.072 47 T HA -0.121 4.105 4.350 -0.207 0.000 0.266 47 T C 0.709 175.406 174.700 -0.005 0.000 1.127 47 T CA 0.631 62.726 62.100 -0.008 0.000 1.107 47 T CB -0.215 68.648 68.868 -0.008 0.000 0.910 47 T HN 0.552 nan 8.240 nan 0.000 0.513 48 D N 0.732 121.128 120.400 -0.007 0.000 2.328 48 D HA 0.240 4.755 4.640 -0.207 0.000 0.226 48 D C 1.616 177.919 176.300 0.005 0.000 1.066 48 D CA 0.390 54.388 54.000 -0.003 0.000 0.861 48 D CB -0.717 40.078 40.800 -0.009 0.000 0.912 48 D HN 0.538 nan 8.370 nan 0.000 0.521 49 G N -0.008 108.796 108.800 0.007 0.000 2.176 49 G HA2 -0.277 3.559 3.960 -0.207 0.000 0.253 49 G HA3 -0.277 3.559 3.960 -0.207 0.000 0.253 49 G C 0.404 175.321 174.900 0.029 0.000 0.979 49 G CA 0.429 45.539 45.100 0.017 0.000 0.641 49 G HN 0.846 nan 8.290 nan 0.000 0.530 50 S N -0.615 115.099 115.700 0.023 0.000 2.672 50 S HA 0.834 5.180 4.470 -0.207 0.000 0.276 50 S C -0.179 174.429 174.600 0.015 0.000 1.207 50 S CA 0.462 58.686 58.200 0.041 0.000 1.002 50 S CB 2.445 65.666 63.200 0.034 0.000 0.998 50 S HN 0.667 nan 8.310 nan 0.000 0.542 51 T N 1.544 116.115 114.554 0.027 0.000 2.912 51 T HA 0.462 4.688 4.350 -0.207 0.000 0.299 51 T C -1.730 172.882 174.700 -0.147 0.000 1.052 51 T CA -0.741 61.273 62.100 -0.143 0.000 0.996 51 T CB 1.400 70.087 68.868 -0.301 0.000 1.070 51 T HN 0.647 nan 8.240 nan 0.000 0.465 52 D N 1.883 122.150 120.400 -0.223 0.000 2.193 52 D HA 0.361 4.876 4.640 -0.207 0.000 0.244 52 D C -0.930 175.247 176.300 -0.206 0.000 1.064 52 D CA -0.045 53.903 54.000 -0.087 0.000 0.845 52 D CB 1.203 41.991 40.800 -0.020 0.000 1.148 52 D HN 0.435 nan 8.370 nan 0.000 0.464 53 Y N 0.498 120.845 120.300 0.078 0.000 2.350 53 Y HA 0.482 4.897 4.550 -0.225 0.000 0.338 53 Y C 1.176 177.121 175.900 0.075 0.000 0.961 53 Y CA -0.255 57.888 58.100 0.072 0.000 1.100 53 Y CB 2.066 40.569 38.460 0.072 0.000 1.179 53 Y HN 0.666 nan 8.280 nan 0.000 0.454 54 G N 2.163 111.082 108.800 0.200 0.000 2.642 54 G HA2 -0.313 3.522 3.960 -0.207 0.000 0.231 54 G HA3 -0.313 3.522 3.960 -0.207 0.000 0.231 54 G C 0.688 175.653 174.900 0.107 0.000 1.338 54 G CA -0.007 45.181 45.100 0.148 0.000 0.883 54 G HN 0.833 nan 8.290 nan 0.000 0.570 55 I N -0.130 120.490 120.570 0.082 0.000 2.454 55 I HA 0.010 4.056 4.170 -0.207 0.000 0.254 55 I C 1.986 178.121 176.117 0.031 0.000 1.156 55 I CA 1.556 62.888 61.300 0.053 0.000 1.433 55 I CB -0.136 37.871 38.000 0.012 0.000 1.082 55 I HN 0.367 nan 8.210 nan 0.000 0.432 56 L N 0.430 121.689 121.223 0.060 0.000 2.769 56 L HA 0.188 4.403 4.340 -0.207 0.000 0.240 56 L C 0.116 177.163 176.870 0.294 0.000 1.163 56 L CA -0.136 54.766 54.840 0.103 0.000 0.962 56 L CB 0.200 42.300 42.059 0.068 0.000 1.258 56 L HN 0.192 nan 8.230 nan 0.000 0.513 57 Q N 0.970 120.893 119.800 0.205 0.000 2.452 57 Q HA -0.182 4.033 4.340 -0.207 0.000 0.318 57 Q C -0.202 175.923 176.000 0.209 0.000 1.386 57 Q CA 0.943 56.857 55.803 0.186 0.000 0.872 57 Q CB -1.670 27.160 28.738 0.154 0.000 1.151 57 Q HN 0.500 nan 8.270 nan 0.000 0.417 58 I N 1.091 121.801 120.570 0.233 0.000 2.441 58 I HA 0.084 4.130 4.170 -0.207 0.000 0.287 58 I C 1.230 177.508 176.117 0.268 0.000 1.049 58 I CA -0.001 61.415 61.300 0.194 0.000 1.381 58 I CB 0.625 38.730 38.000 0.174 0.000 1.409 58 I HN 0.141 nan 8.210 nan 0.000 0.523 59 N N 3.793 122.660 118.700 0.278 0.000 2.499 59 N HA 0.042 4.658 4.740 -0.207 0.000 0.281 59 N C 0.866 176.567 175.510 0.318 0.000 1.098 59 N CA -0.149 53.059 53.050 0.265 0.000 0.979 59 N CB 1.398 39.968 38.487 0.139 0.000 1.121 59 N HN 0.693 nan 8.380 nan 0.000 0.466 60 S N 3.108 118.975 115.700 0.278 0.000 2.607 60 S HA -0.018 4.327 4.470 -0.207 0.000 0.224 60 S C 1.643 176.329 174.600 0.143 0.000 0.969 60 S CA 0.118 58.462 58.200 0.239 0.000 0.927 60 S CB 0.101 63.489 63.200 0.314 0.000 0.772 60 S HN 0.662 nan 8.310 nan 0.000 0.533 61 R N -0.248 120.316 120.500 0.107 0.000 2.055 61 R HA 0.035 4.251 4.340 -0.207 0.000 0.226 61 R C 1.372 177.763 176.300 0.152 0.000 1.135 61 R CA 1.505 57.667 56.100 0.103 0.000 0.959 61 R CB -0.146 30.198 30.300 0.073 0.000 0.854 61 R HN 0.528 nan 8.270 nan 0.000 0.431 62 W N -1.265 119.813 121.300 -0.370 0.000 2.704 62 W HA 0.146 4.681 4.660 -0.208 0.000 0.266 62 W C 1.341 177.412 176.519 -0.747 0.000 1.266 62 W CA -0.274 56.614 57.345 -0.761 0.000 1.377 62 W CB -0.627 28.026 29.460 -1.345 0.000 1.082 62 W HN 0.184 nan 8.180 nan 0.000 0.608 63 W N -0.769 120.655 121.300 0.206 0.000 2.792 63 W HA 0.181 4.758 4.660 -0.139 0.000 0.262 63 W C 0.750 177.311 176.519 0.069 0.000 1.212 63 W CA 0.416 57.836 57.345 0.125 0.000 1.433 63 W CB -0.288 29.230 29.460 0.097 0.000 1.004 63 W HN -0.342 nan 8.180 nan 0.000 0.608 64 c N -0.426 118.316 118.600 0.237 0.000 2.971 64 c HA 0.649 5.095 4.570 -0.207 0.000 0.310 64 c C -0.524 173.592 174.090 0.042 0.000 1.285 64 c CA -1.268 55.125 56.329 0.107 0.000 1.593 64 c CB 1.027 43.564 42.510 0.046 0.000 2.076 64 c HN 0.145 nan 8.230 nan 0.000 0.472 65 N N 1.177 119.874 118.700 -0.005 0.000 2.437 65 N HA 0.396 5.012 4.740 -0.207 0.000 0.259 65 N C 0.033 175.514 175.510 -0.047 0.000 0.983 65 N CA -0.080 52.963 53.050 -0.012 0.000 0.937 65 N CB 0.926 39.407 38.487 -0.010 0.000 1.122 65 N HN 0.873 nan 8.380 nan 0.000 0.499 66 D N 2.055 122.447 120.400 -0.014 0.000 2.431 66 D HA 0.187 4.703 4.640 -0.207 0.000 0.213 66 D C 1.072 177.389 176.300 0.028 0.000 1.130 66 D CA 0.144 54.140 54.000 -0.008 0.000 0.834 66 D CB -0.391 40.446 40.800 0.062 0.000 0.985 66 D HN 0.626 nan 8.370 nan 0.000 0.504 67 G N 1.144 109.958 108.800 0.023 0.000 2.175 67 G HA2 -0.386 3.450 3.960 -0.207 0.000 0.265 67 G HA3 -0.386 3.450 3.960 -0.207 0.000 0.265 67 G C 1.077 175.996 174.900 0.032 0.000 0.979 67 G CA 0.488 45.601 45.100 0.022 0.000 0.663 67 G HN 0.474 nan 8.290 nan 0.000 0.533 68 R N -0.659 119.869 120.500 0.047 0.000 2.531 68 R HA 0.168 4.383 4.340 -0.207 0.000 0.316 68 R C -0.120 176.209 176.300 0.048 0.000 0.955 68 R CA 0.302 56.430 56.100 0.047 0.000 1.120 68 R CB 0.821 31.155 30.300 0.057 0.000 1.361 68 R HN 0.287 nan 8.270 nan 0.000 0.534 69 T N 3.308 117.894 114.554 0.054 0.000 2.749 69 T HA 0.322 4.547 4.350 -0.207 0.000 0.287 69 T C -2.452 172.272 174.700 0.039 0.000 0.970 69 T CA -1.484 60.648 62.100 0.054 0.000 0.980 69 T CB 1.883 70.796 68.868 0.076 0.000 0.924 69 T HN -0.116 nan 8.240 nan 0.000 0.456 70 P HA 0.320 nan 4.420 nan 0.000 0.269 70 P C 0.969 178.288 177.300 0.031 0.000 1.209 70 P CA 0.289 63.404 63.100 0.025 0.000 0.776 70 P CB 0.327 32.040 31.700 0.022 0.000 0.876 71 G N 1.301 110.113 108.800 0.019 0.000 2.198 71 G HA2 -0.271 3.564 3.960 -0.207 0.000 0.260 71 G HA3 -0.271 3.564 3.960 -0.207 0.000 0.260 71 G C 0.435 175.341 174.900 0.009 0.000 1.025 71 G CA 0.255 45.364 45.100 0.014 0.000 0.769 71 G HN 0.781 nan 8.290 nan 0.000 0.507 72 S N -0.806 114.898 115.700 0.007 0.000 2.544 72 S HA 0.316 4.662 4.470 -0.207 0.000 0.290 72 S C 1.716 176.282 174.600 -0.057 0.000 1.276 72 S CA 0.678 58.877 58.200 -0.003 0.000 1.075 72 S CB 0.411 63.614 63.200 0.005 0.000 0.849 72 S HN 0.526 nan 8.310 nan 0.000 0.494 73 R N 2.917 123.356 120.500 -0.102 0.000 2.250 73 R HA 0.158 4.373 4.340 -0.207 0.000 0.194 73 R C 0.340 176.564 176.300 -0.127 0.000 0.927 73 R CA 0.159 56.150 56.100 -0.182 0.000 1.052 73 R CB -0.180 29.889 30.300 -0.384 0.000 1.055 73 R HN 0.776 nan 8.270 nan 0.000 0.537 74 N N 1.617 120.275 118.700 -0.070 0.000 2.686 74 N HA -0.182 4.434 4.740 -0.207 0.000 0.261 74 N C 0.242 175.756 175.510 0.008 0.000 1.001 74 N CA 0.238 53.284 53.050 -0.007 0.000 0.764 74 N CB -0.940 37.545 38.487 -0.003 0.000 0.898 74 N HN 0.287 nan 8.380 nan 0.000 0.544 75 L N -1.327 119.898 121.223 0.003 0.000 2.291 75 L HA -0.098 4.118 4.340 -0.207 0.000 0.214 75 L C 2.052 179.046 176.870 0.206 0.000 1.120 75 L CA 0.924 55.802 54.840 0.064 0.000 0.799 75 L CB -0.194 41.853 42.059 -0.021 0.000 0.925 75 L HN 0.457 nan 8.230 nan 0.000 0.446 76 c N -0.342 118.420 118.600 0.269 0.000 2.562 76 c HA 0.094 4.540 4.570 -0.207 0.000 0.266 76 c C 1.343 175.497 174.090 0.106 0.000 1.382 76 c CA -0.371 56.078 56.329 0.200 0.000 1.742 76 c CB -1.572 41.063 42.510 0.208 0.000 1.812 76 c HN 0.732 nan 8.230 nan 0.000 0.559 77 N N 0.962 119.711 118.700 0.081 0.000 2.714 77 N HA -0.193 4.423 4.740 -0.207 0.000 0.253 77 N C -0.625 174.904 175.510 0.032 0.000 1.024 77 N CA 1.072 54.147 53.050 0.043 0.000 0.726 77 N CB -1.343 37.164 38.487 0.034 0.000 0.908 77 N HN 0.761 nan 8.380 nan 0.000 0.542 78 I N -3.711 116.878 120.570 0.031 0.000 2.913 78 I HA 0.699 4.745 4.170 -0.207 0.000 0.302 78 I C -2.658 173.452 176.117 -0.011 0.000 1.246 78 I CA -2.289 59.017 61.300 0.011 0.000 1.010 78 I CB 2.588 40.596 38.000 0.014 0.000 1.259 78 I HN -0.208 nan 8.210 nan 0.000 0.434 79 P HA 0.165 nan 4.420 nan 0.000 0.275 79 P C 0.457 177.680 177.300 -0.129 0.000 1.227 79 P CA -0.192 62.868 63.100 -0.067 0.000 0.781 79 P CB 1.280 32.948 31.700 -0.053 0.000 0.906 80 c N 1.489 119.943 118.600 -0.243 0.000 2.419 80 c HA -0.123 4.323 4.570 -0.207 0.000 0.281 80 c C 2.926 176.761 174.090 -0.424 0.000 1.336 80 c CA 1.707 57.735 56.329 -0.502 0.000 1.770 80 c CB -1.870 39.959 42.510 -1.134 0.000 1.929 80 c HN 0.720 nan 8.230 nan 0.000 0.509 81 S N 1.906 117.453 115.700 -0.255 0.000 2.440 81 S HA -0.124 4.221 4.470 -0.207 0.000 0.238 81 S C 1.880 176.450 174.600 -0.049 0.000 1.010 81 S CA 1.332 59.470 58.200 -0.104 0.000 0.972 81 S CB -0.473 62.699 63.200 -0.046 0.000 0.774 81 S HN 0.650 nan 8.310 nan 0.000 0.501 82 A N 1.753 124.540 122.820 -0.056 0.000 2.019 82 A HA 0.197 4.392 4.320 -0.207 0.000 0.219 82 A C 2.137 179.719 177.584 -0.004 0.000 1.164 82 A CA 1.117 53.142 52.037 -0.021 0.000 0.644 82 A CB -0.724 18.264 19.000 -0.020 0.000 0.805 82 A HN 0.596 nan 8.150 nan 0.000 0.449 83 L N -0.814 120.403 121.223 -0.009 0.000 2.552 83 L HA 0.065 4.281 4.340 -0.207 0.000 0.227 83 L C 1.300 178.218 176.870 0.080 0.000 1.146 83 L CA 0.216 55.080 54.840 0.039 0.000 0.858 83 L CB -0.190 41.913 42.059 0.073 0.000 0.969 83 L HN 0.331 nan 8.230 nan 0.000 0.451 84 L N -0.672 120.597 121.223 0.078 0.000 2.653 84 L HA 0.141 4.356 4.340 -0.207 0.000 0.231 84 L C 1.099 178.013 176.870 0.074 0.000 1.153 84 L CA -0.310 54.590 54.840 0.100 0.000 0.933 84 L CB -0.178 41.956 42.059 0.124 0.000 1.175 84 L HN 0.212 nan 8.230 nan 0.000 0.473 85 S N -1.064 114.670 115.700 0.057 0.000 2.603 85 S HA 0.083 4.429 4.470 -0.207 0.000 0.268 85 S C 1.365 176.008 174.600 0.071 0.000 1.317 85 S CA -0.138 58.092 58.200 0.051 0.000 1.012 85 S CB 1.478 64.700 63.200 0.036 0.000 0.926 85 S HN 0.304 nan 8.310 nan 0.000 0.539 86 S N -0.489 115.249 115.700 0.063 0.000 2.453 86 S HA -0.070 4.275 4.470 -0.207 0.000 0.231 86 S C 0.271 174.948 174.600 0.128 0.000 1.005 86 S CA 0.644 58.891 58.200 0.077 0.000 0.949 86 S CB -0.720 62.486 63.200 0.010 0.000 0.774 86 S HN 0.884 nan 8.310 nan 0.000 0.510 87 D N 1.500 121.954 120.400 0.091 0.000 2.264 87 D HA 0.265 4.781 4.640 -0.207 0.000 0.250 87 D C 0.970 177.294 176.300 0.040 0.000 1.113 87 D CA -0.566 53.489 54.000 0.091 0.000 0.871 87 D CB 0.690 41.529 40.800 0.065 0.000 1.167 87 D HN 0.386 nan 8.370 nan 0.000 0.447 88 I N 0.464 121.011 120.570 -0.039 0.000 3.793 88 I HA 0.075 4.121 4.170 -0.207 0.000 0.315 88 I C 1.073 177.024 176.117 -0.277 0.000 1.275 88 I CA -0.326 60.867 61.300 -0.178 0.000 1.214 88 I CB -0.184 37.610 38.000 -0.344 0.000 1.018 88 I HN 0.218 nan 8.210 nan 0.000 0.439 89 T N 2.024 116.461 114.554 -0.196 0.000 2.635 89 T HA -0.226 3.999 4.350 -0.207 0.000 0.267 89 T C 2.171 176.816 174.700 -0.091 0.000 1.040 89 T CA 2.240 64.267 62.100 -0.122 0.000 1.156 89 T CB -0.262 68.658 68.868 0.086 0.000 0.863 89 T HN 0.641 nan 8.240 nan 0.000 0.430 90 A N 1.119 123.907 122.820 -0.053 0.000 1.902 90 A HA -0.099 4.097 4.320 -0.207 0.000 0.217 90 A C 2.632 180.185 177.584 -0.052 0.000 1.181 90 A CA 2.033 54.049 52.037 -0.035 0.000 0.623 90 A CB -0.855 18.138 19.000 -0.013 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.443 91 S N -0.492 115.165 115.700 -0.071 0.000 2.368 91 S HA -0.117 4.229 4.470 -0.207 0.000 0.224 91 S C 1.897 176.420 174.600 -0.128 0.000 1.029 91 S CA 1.387 59.547 58.200 -0.066 0.000 0.988 91 S CB -0.433 62.729 63.200 -0.063 0.000 0.838 91 S HN 0.348 nan 8.310 nan 0.000 0.462 92 V N 3.031 122.809 119.914 -0.225 0.000 2.343 92 V HA -0.171 3.824 4.120 -0.207 0.000 0.247 92 V C 2.106 178.048 176.094 -0.254 0.000 1.051 92 V CA 1.553 63.665 62.300 -0.313 0.000 1.036 92 V CB -0.793 30.791 31.823 -0.398 0.000 0.654 92 V HN 0.419 nan 8.190 nan 0.000 0.451 93 N N -0.593 118.011 118.700 -0.160 0.000 2.166 93 N HA -0.172 4.444 4.740 -0.207 0.000 0.186 93 N C 1.839 177.295 175.510 -0.089 0.000 1.019 93 N CA 1.747 54.727 53.050 -0.117 0.000 0.856 93 N CB -0.821 37.634 38.487 -0.054 0.000 0.993 93 N HN 0.557 nan 8.380 nan 0.000 0.426 94 c N 0.832 119.397 118.600 -0.058 0.000 2.457 94 c HA 0.209 4.654 4.570 -0.207 0.000 0.278 94 c C 2.737 176.788 174.090 -0.066 0.000 1.309 94 c CA 0.825 57.139 56.329 -0.025 0.000 1.735 94 c CB -1.189 41.333 42.510 0.020 0.000 1.992 94 c HN 0.456 nan 8.230 nan 0.000 0.493 95 A N 0.430 123.227 122.820 -0.038 0.000 1.933 95 A HA -0.184 4.011 4.320 -0.207 0.000 0.218 95 A C 2.199 179.805 177.584 0.037 0.000 1.175 95 A CA 1.824 53.928 52.037 0.111 0.000 0.628 95 A CB -0.569 18.455 19.000 0.040 0.000 0.814 95 A HN 0.751 nan 8.150 nan 0.000 0.444 96 K N -0.533 119.751 120.400 -0.194 0.000 2.097 96 K HA -0.178 4.018 4.320 -0.207 0.000 0.206 96 K C 2.156 178.784 176.600 0.047 0.000 1.049 96 K CA 1.663 57.794 56.287 -0.261 0.000 0.933 96 K CB -0.099 32.085 32.500 -0.526 0.000 0.717 96 K HN 0.379 nan 8.250 nan 0.000 0.442 97 K N 1.613 122.019 120.400 0.009 0.000 2.097 97 K HA -0.050 4.145 4.320 -0.207 0.000 0.205 97 K C 1.702 178.319 176.600 0.029 0.000 1.050 97 K CA 1.075 57.405 56.287 0.072 0.000 0.938 97 K CB -0.129 32.429 32.500 0.097 0.000 0.718 97 K HN 0.062 nan 8.250 nan 0.000 0.442 98 I N -0.050 120.386 120.570 -0.224 0.000 2.226 98 I HA -0.265 3.781 4.170 -0.207 0.000 0.245 98 I C 1.967 178.037 176.117 -0.078 0.000 1.100 98 I CA 0.993 61.980 61.300 -0.521 0.000 1.374 98 I CB -0.211 37.214 38.000 -0.958 0.000 1.057 98 I HN -0.042 nan 8.210 nan 0.000 0.413 99 V N -0.036 119.946 119.914 0.114 0.000 2.427 99 V HA -0.228 3.768 4.120 -0.207 0.000 0.248 99 V C 2.431 178.654 176.094 0.214 0.000 1.051 99 V CA 1.953 64.389 62.300 0.226 0.000 1.048 99 V CB -0.477 31.608 31.823 0.437 0.000 0.666 99 V HN 0.362 nan 8.190 nan 0.000 0.456 100 S N -0.422 115.419 115.700 0.235 0.000 2.442 100 S HA -0.154 4.192 4.470 -0.207 0.000 0.236 100 S C 1.290 175.991 174.600 0.168 0.000 1.007 100 S CA 1.054 59.370 58.200 0.193 0.000 0.965 100 S CB -0.289 63.032 63.200 0.201 0.000 0.773 100 S HN 0.545 nan 8.310 nan 0.000 0.504 101 D N 0.258 120.778 120.400 0.201 0.000 2.434 101 D HA 0.339 4.855 4.640 -0.207 0.000 0.232 101 D C 1.156 177.584 176.300 0.214 0.000 1.166 101 D CA 0.279 54.418 54.000 0.233 0.000 0.830 101 D CB -0.141 40.895 40.800 0.393 0.000 0.960 101 D HN 0.398 nan 8.370 nan 0.000 0.497 102 G N 0.619 109.519 108.800 0.165 0.000 2.157 102 G HA2 -0.243 3.593 3.960 -0.207 0.000 0.248 102 G HA3 -0.243 3.593 3.960 -0.207 0.000 0.248 102 G C 0.184 175.171 174.900 0.145 0.000 0.979 102 G CA -0.502 44.682 45.100 0.140 0.000 0.650 102 G HN 0.323 nan 8.290 nan 0.000 0.529 103 N N 0.634 119.423 118.700 0.149 0.000 2.405 103 N HA 0.576 5.192 4.740 -0.207 0.000 0.299 103 N C 0.813 176.373 175.510 0.084 0.000 1.075 103 N CA 0.257 53.369 53.050 0.103 0.000 0.884 103 N CB 1.813 40.337 38.487 0.063 0.000 1.194 103 N HN 0.308 nan 8.380 nan 0.000 0.491 104 G N 0.103 108.942 108.800 0.066 0.000 2.574 104 G HA2 0.209 4.045 3.960 -0.207 0.000 0.248 104 G HA3 0.209 4.045 3.960 -0.207 0.000 0.248 104 G C 0.852 175.635 174.900 -0.194 0.000 1.422 104 G CA -0.364 44.772 45.100 0.060 0.000 1.051 104 G HN 0.478 nan 8.290 nan 0.000 0.560 105 M N 1.510 120.711 119.600 -0.665 0.000 2.619 105 M HA -0.022 4.334 4.480 -0.207 0.000 0.251 105 M C 2.161 178.255 176.300 -0.343 0.000 1.106 105 M CA 0.309 55.084 55.300 -0.874 0.000 1.086 105 M CB -0.244 30.958 32.600 -2.330 0.000 1.465 105 M HN 0.689 nan 8.290 nan 0.000 0.506 106 N N 1.383 120.032 118.700 -0.085 0.000 2.519 106 N HA -0.124 4.492 4.740 -0.207 0.000 0.186 106 N C 1.351 176.898 175.510 0.061 0.000 1.062 106 N CA 1.267 54.439 53.050 0.203 0.000 0.910 106 N CB -0.136 38.482 38.487 0.218 0.000 0.958 106 N HN 0.295 nan 8.380 nan 0.000 0.445 107 A N 0.304 123.059 122.820 -0.109 0.000 2.076 107 A HA -0.102 4.093 4.320 -0.207 0.000 0.220 107 A C 0.662 177.993 177.584 -0.422 0.000 1.160 107 A CA 0.389 52.223 52.037 -0.338 0.000 0.653 107 A CB -0.504 18.119 19.000 -0.628 0.000 0.801 107 A HN 0.463 nan 8.150 nan 0.000 0.455 108 W N -0.520 120.742 121.300 -0.063 0.000 2.291 108 W HA 0.370 5.038 4.660 0.013 0.000 0.312 108 W C 1.034 177.591 176.519 0.062 0.000 1.061 108 W CA -0.725 56.612 57.345 -0.015 0.000 1.296 108 W CB 1.303 30.743 29.460 -0.034 0.000 1.223 108 W HN 0.007 nan 8.180 nan 0.000 0.421 109 V N 4.764 124.788 119.914 0.183 0.000 2.515 109 V HA -0.256 3.740 4.120 -0.207 0.000 0.250 109 V C 1.961 178.125 176.094 0.118 0.000 1.058 109 V CA 2.836 65.205 62.300 0.115 0.000 1.064 109 V CB -0.259 31.592 31.823 0.046 0.000 0.675 109 V HN 0.620 nan 8.190 nan 0.000 0.461 110 A N -1.143 121.770 122.820 0.155 0.000 1.930 110 A HA -0.230 3.965 4.320 -0.207 0.000 0.217 110 A C 1.923 179.562 177.584 0.091 0.000 1.175 110 A CA 1.696 53.790 52.037 0.095 0.000 0.627 110 A CB -0.985 18.099 19.000 0.141 0.000 0.815 110 A HN 0.855 nan 8.150 nan 0.000 0.443 111 W N 0.646 121.953 121.300 0.011 0.000 2.355 111 W HA -0.172 4.366 4.660 -0.203 0.000 0.309 111 W C 2.379 178.871 176.519 -0.045 0.000 1.206 111 W CA 1.998 59.312 57.345 -0.052 0.000 1.284 111 W CB -0.200 29.202 29.460 -0.097 0.000 1.145 111 W HN 0.284 nan 8.180 nan 0.000 0.502 112 R N 0.209 120.787 120.500 0.131 0.000 2.091 112 R HA -0.204 4.011 4.340 -0.207 0.000 0.238 112 R C 1.718 177.877 176.300 -0.234 0.000 1.136 112 R CA 2.094 58.148 56.100 -0.077 0.000 0.959 112 R CB -0.506 29.864 30.300 0.117 0.000 0.856 112 R HN 0.171 nan 8.270 nan 0.000 0.437 113 N N -0.334 118.267 118.700 -0.165 0.000 2.415 113 N HA -0.003 4.613 4.740 -0.207 0.000 0.176 113 N C 0.802 176.147 175.510 -0.276 0.000 1.042 113 N CA 0.817 53.755 53.050 -0.187 0.000 0.902 113 N CB 0.354 38.763 38.487 -0.131 0.000 0.986 113 N HN 0.272 nan 8.380 nan 0.000 0.447 114 R N -1.483 118.804 120.500 -0.356 0.000 2.531 114 R HA 0.344 4.559 4.340 -0.207 0.000 0.316 114 R C 0.553 176.630 176.300 -0.371 0.000 0.955 114 R CA 0.074 55.885 56.100 -0.481 0.000 1.120 114 R CB 0.522 30.258 30.300 -0.941 0.000 1.361 114 R HN 0.140 nan 8.270 nan 0.000 0.534 115 c N 0.347 118.693 118.600 -0.423 0.000 2.878 115 c HA 0.180 4.626 4.570 -0.207 0.000 0.490 115 c C 0.995 174.744 174.090 -0.568 0.000 1.339 115 c CA -0.436 55.658 56.329 -0.391 0.000 2.353 115 c CB 0.294 42.549 42.510 -0.426 0.000 3.174 115 c HN 0.246 nan 8.230 nan 0.000 0.569 116 K N 1.398 121.184 120.400 -1.023 0.000 2.472 116 K HA 0.326 4.522 4.320 -0.207 0.000 0.280 116 K C 1.165 177.541 176.600 -0.373 0.000 1.028 116 K CA 1.336 57.091 56.287 -0.886 0.000 1.045 116 K CB -0.145 31.724 32.500 -1.052 0.000 0.902 116 K HN 0.652 nan 8.250 nan 0.000 0.478 117 G N 2.448 111.128 108.800 -0.200 0.000 2.199 117 G HA2 -0.310 3.526 3.960 -0.207 0.000 0.254 117 G HA3 -0.310 3.526 3.960 -0.207 0.000 0.254 117 G C 0.242 175.107 174.900 -0.058 0.000 0.982 117 G CA 0.612 45.653 45.100 -0.097 0.000 0.632 117 G HN 0.870 nan 8.290 nan 0.000 0.529 118 T N -1.846 112.673 114.554 -0.057 0.000 2.849 118 T HA 0.528 4.754 4.350 -0.207 0.000 0.276 118 T C -0.015 174.716 174.700 0.051 0.000 0.971 118 T CA 0.360 62.461 62.100 0.002 0.000 0.949 118 T CB 1.870 70.758 68.868 0.032 0.000 1.093 118 T HN 0.224 nan 8.240 nan 0.000 0.545 119 D N 0.923 121.359 120.400 0.060 0.000 2.508 119 D HA 0.159 4.675 4.640 -0.207 0.000 0.224 119 D C 1.448 177.825 176.300 0.127 0.000 1.171 119 D CA -0.562 53.478 54.000 0.066 0.000 1.006 119 D CB -0.222 40.591 40.800 0.021 0.000 1.073 119 D HN 0.494 nan 8.370 nan 0.000 0.513 120 V N 1.433 121.467 119.914 0.201 0.000 2.970 120 V HA -0.141 3.855 4.120 -0.207 0.000 0.260 120 V C 2.041 178.333 176.094 0.330 0.000 1.100 120 V CA 1.033 63.555 62.300 0.370 0.000 1.122 120 V CB -0.750 31.265 31.823 0.320 0.000 0.721 120 V HN 0.516 nan 8.190 nan 0.000 0.483 121 Q N 0.910 120.820 119.800 0.183 0.000 2.234 121 Q HA -0.178 4.037 4.340 -0.207 0.000 0.206 121 Q C 2.223 178.275 176.000 0.087 0.000 0.980 121 Q CA 1.754 57.639 55.803 0.137 0.000 0.869 121 Q CB -0.287 28.503 28.738 0.086 0.000 0.912 121 Q HN 0.762 nan 8.270 nan 0.000 0.436 122 A N -0.159 122.659 122.820 -0.004 0.000 2.024 122 A HA -0.193 4.003 4.320 -0.207 0.000 0.220 122 A C 1.399 178.859 177.584 -0.207 0.000 1.164 122 A CA 1.185 53.123 52.037 -0.166 0.000 0.643 122 A CB -1.059 17.747 19.000 -0.322 0.000 0.806 122 A HN 0.637 nan 8.150 nan 0.000 0.451 123 W N 0.013 121.359 121.300 0.076 0.000 2.465 123 W HA 0.051 4.612 4.660 -0.166 0.000 0.268 123 W C 1.739 178.301 176.519 0.071 0.000 1.242 123 W CA 0.911 58.309 57.345 0.088 0.000 1.248 123 W CB -0.102 29.425 29.460 0.112 0.000 1.118 123 W HN 0.510 nan 8.180 nan 0.000 0.587 124 I N -2.318 118.387 120.570 0.225 0.000 4.082 124 I HA 0.325 4.370 4.170 -0.207 0.000 0.337 124 I C 1.014 177.178 176.117 0.079 0.000 1.352 124 I CA -0.569 60.819 61.300 0.146 0.000 1.097 124 I CB -0.339 37.744 38.000 0.138 0.000 1.048 124 I HN -0.318 nan 8.210 nan 0.000 0.393 125 R N 2.315 122.844 120.500 0.048 0.000 2.522 125 R HA 0.284 4.500 4.340 -0.207 0.000 0.284 125 R C 1.226 177.534 176.300 0.013 0.000 1.032 125 R CA 1.504 57.614 56.100 0.017 0.000 1.049 125 R CB 0.305 30.596 30.300 -0.016 0.000 0.956 125 R HN 0.592 nan 8.270 nan 0.000 0.422 126 G N 2.659 111.467 108.800 0.014 0.000 2.195 126 G HA2 -0.287 3.549 3.960 -0.207 0.000 0.246 126 G HA3 -0.287 3.549 3.960 -0.207 0.000 0.246 126 G C 0.009 174.920 174.900 0.018 0.000 0.984 126 G CA 0.052 45.159 45.100 0.011 0.000 0.633 126 G HN 0.672 nan 8.290 nan 0.000 0.525 127 c N 2.444 121.060 118.600 0.027 0.000 2.463 127 c HA 0.629 5.074 4.570 -0.207 0.000 0.380 127 c C 1.058 175.163 174.090 0.024 0.000 1.264 127 c CA -1.008 55.338 56.329 0.027 0.000 2.161 127 c CB 0.657 43.190 42.510 0.037 0.000 2.515 127 c HN 0.459 nan 8.230 nan 0.000 0.565 128 R N 2.905 123.416 120.500 0.019 0.000 2.288 128 R HA 0.514 4.730 4.340 -0.207 0.000 0.330 128 R C -0.694 175.617 176.300 0.019 0.000 1.069 128 R CA 0.238 56.348 56.100 0.017 0.000 0.941 128 R CB 0.011 30.319 30.300 0.013 0.000 0.998 128 R HN 0.638 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.216 4.340 -0.207 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502