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 2yvb_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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 2 V N 5.271 125.178 119.914 -0.012 0.000 2.348 2 V HA 0.389 4.508 4.120 -0.001 0.000 0.270 2 V C -0.124 175.978 176.094 0.012 0.000 1.037 2 V CA -0.461 61.887 62.300 0.080 0.000 0.872 2 V CB 0.096 31.971 31.823 0.087 0.000 1.002 2 V HN 0.538 nan 8.190 nan 0.000 0.464 3 F N 2.642 122.598 119.950 0.010 0.000 2.406 3 F HA 0.582 5.109 4.527 -0.000 0.000 0.327 3 F C 1.269 176.979 175.800 -0.151 0.000 1.153 3 F CA 0.572 58.510 58.000 -0.103 0.000 1.218 3 F CB 0.737 39.606 39.000 -0.218 0.000 1.215 3 F HN 0.542 nan 8.300 nan 0.000 0.570 4 G N 0.853 109.659 108.800 0.010 0.000 2.502 4 G HA2 0.303 4.263 3.960 -0.001 0.000 0.305 4 G HA3 0.303 4.263 3.960 -0.001 0.000 0.305 4 G C 0.582 175.331 174.900 -0.252 0.000 1.190 4 G CA -0.637 44.432 45.100 -0.052 0.000 0.933 4 G HN 0.709 nan 8.290 nan 0.000 0.503 5 R N -0.842 119.531 120.500 -0.212 0.000 2.061 5 R HA -0.093 4.247 4.340 -0.001 0.000 0.230 5 R C 2.416 178.630 176.300 -0.142 0.000 1.140 5 R CA 2.086 58.030 56.100 -0.260 0.000 0.940 5 R CB -0.730 29.649 30.300 0.132 0.000 0.839 5 R HN 0.535 nan 8.270 nan 0.000 0.429 6 c N 0.788 119.367 118.600 -0.034 0.000 2.440 6 c HA -0.025 4.545 4.570 -0.001 0.000 0.278 6 c C 2.529 176.613 174.090 -0.010 0.000 1.295 6 c CA 0.713 57.037 56.329 -0.007 0.000 1.738 6 c CB -0.879 41.640 42.510 0.014 0.000 1.987 6 c HN 0.658 nan 8.230 nan 0.000 0.492 7 E N 0.746 120.950 120.200 0.007 0.000 2.085 7 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 7 E C 2.043 178.706 176.600 0.106 0.000 0.994 7 E CA 1.146 57.596 56.400 0.083 0.000 0.801 7 E CB -0.175 29.601 29.700 0.127 0.000 0.743 7 E HN 0.529 nan 8.360 nan 0.000 0.453 8 L N 0.829 122.035 121.223 -0.029 0.000 2.017 8 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 8 L C 2.307 179.047 176.870 -0.217 0.000 1.073 8 L CA 2.184 56.832 54.840 -0.321 0.000 0.745 8 L CB -0.772 40.920 42.059 -0.612 0.000 0.894 8 L HN 0.172 nan 8.230 nan 0.000 0.432 9 A N -0.362 122.384 122.820 -0.122 0.000 1.917 9 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 9 A C 2.459 180.025 177.584 -0.031 0.000 1.182 9 A CA 2.279 54.291 52.037 -0.043 0.000 0.633 9 A CB -1.297 17.713 19.000 0.016 0.000 0.819 9 A HN 0.614 nan 8.150 nan 0.000 0.448 10 A N -0.305 122.504 122.820 -0.018 0.000 1.877 10 A HA 0.161 4.480 4.320 -0.001 0.000 0.216 10 A C 2.558 180.142 177.584 -0.000 0.000 1.186 10 A CA 2.252 54.289 52.037 -0.000 0.000 0.620 10 A CB -1.165 17.844 19.000 0.016 0.000 0.822 10 A HN 1.167 nan 8.150 nan 0.000 0.443 11 A N -0.533 122.287 122.820 0.001 0.000 1.883 11 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 11 A C 2.292 179.906 177.584 0.050 0.000 1.186 11 A CA 2.032 54.092 52.037 0.038 0.000 0.624 11 A CB -0.589 18.403 19.000 -0.013 0.000 0.822 11 A HN 0.545 nan 8.150 nan 0.000 0.444 12 M N -1.227 118.319 119.600 -0.091 0.000 2.159 12 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 12 M C 2.288 178.532 176.300 -0.094 0.000 1.063 12 M CA 2.049 57.261 55.300 -0.145 0.000 1.110 12 M CB -0.257 32.224 32.600 -0.198 0.000 1.374 12 M HN 0.498 nan 8.290 nan 0.000 0.411 13 K N 0.201 120.570 120.400 -0.051 0.000 2.057 13 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 13 K C 2.208 178.782 176.600 -0.044 0.000 1.050 13 K CA 1.126 57.392 56.287 -0.034 0.000 0.935 13 K CB -0.025 32.469 32.500 -0.010 0.000 0.715 13 K HN 0.100 nan 8.250 nan 0.000 0.439 14 R N -0.238 120.231 120.500 -0.051 0.000 2.115 14 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 14 R C 1.125 177.303 176.300 -0.204 0.000 1.111 14 R CA 1.454 57.483 56.100 -0.118 0.000 0.976 14 R CB -0.140 30.074 30.300 -0.143 0.000 0.870 14 R HN 0.398 nan 8.270 nan 0.000 0.445 15 H N -1.418 117.578 119.070 -0.123 0.000 2.543 15 H HA 0.137 4.693 4.556 -0.001 0.000 0.269 15 H C 0.910 176.124 175.328 -0.189 0.000 1.005 15 H CA 0.754 56.707 56.048 -0.158 0.000 1.146 15 H CB 0.414 30.056 29.762 -0.199 0.000 1.353 15 H HN 0.509 nan 8.280 nan 0.000 0.595 16 G N 0.339 109.096 108.800 -0.072 0.000 2.137 16 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.237 16 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.237 16 G C 0.894 175.729 174.900 -0.109 0.000 1.002 16 G CA 0.376 45.437 45.100 -0.065 0.000 0.702 16 G HN 0.450 nan 8.290 nan 0.000 0.515 17 L N -0.277 120.810 121.223 -0.227 0.000 2.341 17 L HA 0.152 4.491 4.340 -0.001 0.000 0.214 17 L C 1.281 178.096 176.870 -0.091 0.000 1.115 17 L CA 0.351 54.937 54.840 -0.423 0.000 0.820 17 L CB -0.003 41.548 42.059 -0.847 0.000 0.944 17 L HN 0.261 nan 8.230 nan 0.000 0.452 18 D N 1.220 121.633 120.400 0.022 0.000 2.382 18 D HA -0.041 4.599 4.640 -0.001 0.000 0.259 18 D C 0.533 176.940 176.300 0.178 0.000 1.224 18 D CA 0.382 54.464 54.000 0.137 0.000 0.894 18 D CB 0.218 41.073 40.800 0.092 0.000 1.127 18 D HN 0.082 nan 8.370 nan 0.000 0.487 19 N N 2.444 121.296 118.700 0.254 0.000 2.753 19 N HA -0.318 4.422 4.740 -0.001 0.000 0.251 19 N C -0.597 175.054 175.510 0.236 0.000 1.097 19 N CA 0.382 53.560 53.050 0.213 0.000 0.786 19 N CB -1.951 36.604 38.487 0.113 0.000 1.137 19 N HN 0.539 nan 8.380 nan 0.000 0.566 20 Y N 2.693 123.129 120.300 0.227 0.000 2.605 20 Y HA 0.036 4.586 4.550 -0.001 0.000 0.336 20 Y C 1.251 177.361 175.900 0.351 0.000 1.111 20 Y CA 0.427 58.648 58.100 0.201 0.000 1.422 20 Y CB 0.358 38.856 38.460 0.065 0.000 1.193 20 Y HN 0.033 nan 8.280 nan 0.000 0.526 21 R N 3.904 124.229 120.500 -0.292 0.000 3.770 21 R HA -0.206 4.133 4.340 -0.001 0.000 0.305 21 R C 1.001 177.304 176.300 0.005 0.000 1.184 21 R CA 0.967 57.009 56.100 -0.096 0.000 0.823 21 R CB -2.158 28.215 30.300 0.121 0.000 1.285 21 R HN 1.419 nan 8.270 nan 0.000 0.499 22 G N -1.352 107.434 108.800 -0.025 0.000 2.176 22 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.253 22 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.253 22 G C -0.137 174.629 174.900 -0.224 0.000 0.979 22 G CA 0.414 45.430 45.100 -0.140 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.530 23 Y N 2.678 123.042 120.300 0.106 0.000 2.452 23 Y HA 0.491 5.040 4.550 -0.001 0.000 0.348 23 Y C 1.367 177.380 175.900 0.187 0.000 0.985 23 Y CA -0.177 57.957 58.100 0.058 0.000 1.214 23 Y CB 0.823 39.127 38.460 -0.261 0.000 1.136 23 Y HN 0.361 nan 8.280 nan 0.000 0.523 24 S N 2.512 118.336 115.700 0.208 0.000 2.566 24 S HA -0.048 4.421 4.470 -0.001 0.000 0.280 24 S C 1.192 175.976 174.600 0.307 0.000 1.343 24 S CA -0.784 57.546 58.200 0.217 0.000 1.036 24 S CB 0.766 64.057 63.200 0.152 0.000 0.866 24 S HN 0.766 nan 8.310 nan 0.000 0.526 25 L N 3.269 124.668 121.223 0.293 0.000 2.051 25 L HA -0.027 4.312 4.340 -0.001 0.000 0.214 25 L C 2.533 179.569 176.870 0.276 0.000 1.076 25 L CA 2.555 57.583 54.840 0.313 0.000 0.758 25 L CB -1.607 40.563 42.059 0.185 0.000 0.890 25 L HN 1.040 nan 8.230 nan 0.000 0.433 26 G N -0.839 108.102 108.800 0.235 0.000 2.503 26 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.221 26 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.221 26 G C 1.507 176.531 174.900 0.206 0.000 1.131 26 G CA 1.091 46.351 45.100 0.266 0.000 0.756 26 G HN 0.522 nan 8.290 nan 0.000 0.572 27 N N 0.322 119.112 118.700 0.150 0.000 2.043 27 N HA -0.135 4.605 4.740 -0.001 0.000 0.193 27 N C 2.048 177.440 175.510 -0.196 0.000 1.037 27 N CA 1.518 54.591 53.050 0.038 0.000 0.851 27 N CB -0.395 38.047 38.487 -0.075 0.000 1.027 27 N HN 0.626 nan 8.380 nan 0.000 0.422 28 W N 1.394 122.622 121.300 -0.119 0.000 2.355 28 W HA -0.096 4.564 4.660 0.000 0.000 0.309 28 W C 2.444 178.825 176.519 -0.231 0.000 1.206 28 W CA 0.227 57.413 57.345 -0.265 0.000 1.284 28 W CB -0.808 28.514 29.460 -0.229 0.000 1.145 28 W HN -0.176 nan 8.180 nan 0.000 0.502 29 V N -0.287 119.672 119.914 0.076 0.000 2.343 29 V HA -0.353 3.767 4.120 -0.001 0.000 0.247 29 V C 2.213 178.143 176.094 -0.273 0.000 1.051 29 V CA 1.744 64.053 62.300 0.014 0.000 1.036 29 V CB -1.319 30.584 31.823 0.133 0.000 0.654 29 V HN 0.466 nan 8.190 nan 0.000 0.451 30 c N 0.433 118.725 118.600 -0.512 0.000 2.413 30 c HA -0.135 4.435 4.570 -0.001 0.000 0.276 30 c C 3.090 176.860 174.090 -0.533 0.000 1.236 30 c CA 1.053 56.764 56.329 -1.030 0.000 1.735 30 c CB -1.206 40.928 42.510 -0.626 0.000 2.031 30 c HN 0.584 nan 8.230 nan 0.000 0.474 31 A N 0.256 122.935 122.820 -0.235 0.000 1.898 31 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 31 A C 2.479 179.921 177.584 -0.235 0.000 1.181 31 A CA 2.218 54.157 52.037 -0.163 0.000 0.620 31 A CB -1.191 17.616 19.000 -0.322 0.000 0.819 31 A HN 0.854 nan 8.150 nan 0.000 0.442 32 A N -0.030 122.647 122.820 -0.239 0.000 1.902 32 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 32 A C 2.048 179.425 177.584 -0.345 0.000 1.181 32 A CA 2.404 54.351 52.037 -0.150 0.000 0.623 32 A CB -0.486 18.542 19.000 0.047 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.443 33 K N -0.686 119.279 120.400 -0.726 0.000 2.015 33 K HA -0.189 4.131 4.320 -0.001 0.000 0.216 33 K C 1.363 177.408 176.600 -0.925 0.000 1.052 33 K CA 2.298 57.760 56.287 -1.376 0.000 0.937 33 K CB -0.628 30.769 32.500 -1.838 0.000 0.719 33 K HN 0.377 nan 8.250 nan 0.000 0.446 34 F N 0.879 120.607 119.950 -0.370 0.000 2.473 34 F HA 0.120 4.647 4.527 -0.000 0.000 0.294 34 F C 2.175 177.899 175.800 -0.127 0.000 1.103 34 F CA 0.621 58.497 58.000 -0.207 0.000 1.442 34 F CB -0.194 38.710 39.000 -0.160 0.000 1.097 34 F HN 0.094 nan 8.300 nan 0.000 0.547 35 E N -0.271 119.938 120.200 0.015 0.000 2.107 35 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 35 E C 1.934 178.547 176.600 0.021 0.000 0.982 35 E CA 1.667 58.099 56.400 0.053 0.000 0.809 35 E CB -0.277 29.466 29.700 0.071 0.000 0.756 35 E HN 0.409 nan 8.360 nan 0.000 0.459 36 S N -0.884 114.791 115.700 -0.041 0.000 2.787 36 S HA 0.085 4.554 4.470 -0.001 0.000 0.255 36 S C 0.465 175.039 174.600 -0.043 0.000 1.051 36 S CA 0.155 58.347 58.200 -0.013 0.000 1.124 36 S CB 0.216 63.433 63.200 0.029 0.000 1.104 36 S HN 0.057 nan 8.310 nan 0.000 0.623 37 N N 1.105 119.696 118.700 -0.181 0.000 2.735 37 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 37 N C -0.467 174.985 175.510 -0.097 0.000 1.083 37 N CA 0.926 53.812 53.050 -0.275 0.000 0.703 37 N CB -2.303 36.122 38.487 -0.104 0.000 1.005 37 N HN 0.579 nan 8.380 nan 0.000 0.550 38 F N -3.583 116.353 119.950 -0.024 0.000 2.988 38 F HA -0.252 4.275 4.527 -0.001 0.000 0.287 38 F C 0.702 176.570 175.800 0.112 0.000 0.781 38 F CA 0.681 58.697 58.000 0.027 0.000 1.221 38 F CB -2.060 36.977 39.000 0.061 0.000 1.392 38 F HN 0.417 nan 8.300 nan 0.000 0.425 39 N N 0.807 119.647 118.700 0.234 0.000 2.485 39 N HA 0.274 5.014 4.740 -0.001 0.000 0.243 39 N C 1.211 176.818 175.510 0.161 0.000 0.987 39 N CA 0.599 53.758 53.050 0.181 0.000 0.940 39 N CB 1.148 39.703 38.487 0.113 0.000 1.122 39 N HN 0.214 nan 8.380 nan 0.000 0.509 40 T N 0.875 115.543 114.554 0.191 0.000 2.822 40 T HA -0.199 4.151 4.350 -0.001 0.000 0.270 40 T C 0.992 175.764 174.700 0.121 0.000 1.064 40 T CA 1.330 63.525 62.100 0.158 0.000 1.131 40 T CB -0.120 68.858 68.868 0.183 0.000 0.858 40 T HN 0.590 nan 8.240 nan 0.000 0.483 41 Q N 0.927 120.790 119.800 0.105 0.000 2.403 41 Q HA 0.439 4.779 4.340 -0.001 0.000 0.203 41 Q C 0.845 176.894 176.000 0.081 0.000 0.932 41 Q CA -0.060 55.799 55.803 0.092 0.000 0.945 41 Q CB 0.021 28.802 28.738 0.072 0.000 1.045 41 Q HN 0.717 nan 8.270 nan 0.000 0.511 42 A N 2.019 124.884 122.820 0.075 0.000 2.524 42 A HA 0.212 4.531 4.320 -0.001 0.000 0.250 42 A C 0.453 178.043 177.584 0.010 0.000 1.078 42 A CA 0.258 52.321 52.037 0.043 0.000 0.761 42 A CB -0.006 19.021 19.000 0.046 0.000 1.012 42 A HN 0.232 nan 8.150 nan 0.000 0.500 43 T N 0.618 115.148 114.554 -0.040 0.000 2.893 43 T HA 0.709 5.059 4.350 -0.001 0.000 0.291 43 T C -0.723 173.896 174.700 -0.134 0.000 1.028 43 T CA -0.944 61.057 62.100 -0.164 0.000 0.995 43 T CB 1.361 70.117 68.868 -0.186 0.000 1.051 43 T HN 0.609 nan 8.240 nan 0.000 0.470 44 N N 0.242 118.832 118.700 -0.183 0.000 2.425 44 N HA 0.495 5.235 4.740 -0.001 0.000 0.289 44 N C -1.381 174.059 175.510 -0.118 0.000 1.074 44 N CA -0.817 52.170 53.050 -0.105 0.000 0.905 44 N CB 2.189 40.645 38.487 -0.053 0.000 1.586 44 N HN 0.565 nan 8.380 nan 0.000 0.490 45 R N 1.433 121.886 120.500 -0.078 0.000 2.297 45 R HA 0.384 4.724 4.340 -0.001 0.000 0.308 45 R C -0.789 175.493 176.300 -0.030 0.000 1.029 45 R CA -0.278 55.787 56.100 -0.059 0.000 0.929 45 R CB 0.268 30.543 30.300 -0.041 0.000 1.046 45 R HN 0.590 nan 8.270 nan 0.000 0.461 46 N N 0.010 118.698 118.700 -0.020 0.000 2.476 46 N HA 0.118 4.858 4.740 -0.001 0.000 0.275 46 N C 0.659 176.165 175.510 -0.007 0.000 1.190 46 N CA -0.148 52.900 53.050 -0.005 0.000 0.977 46 N CB 1.282 39.773 38.487 0.007 0.000 1.200 46 N HN 0.727 nan 8.380 nan 0.000 0.515 47 T N -2.650 111.903 114.554 -0.001 0.000 2.833 47 T HA -0.195 4.154 4.350 -0.001 0.000 0.269 47 T C 1.072 175.767 174.700 -0.009 0.000 1.054 47 T CA 1.225 63.323 62.100 -0.004 0.000 1.135 47 T CB -0.371 68.497 68.868 0.001 0.000 0.869 47 T HN 0.683 nan 8.240 nan 0.000 0.466 48 D N 1.370 121.763 120.400 -0.011 0.000 2.371 48 D HA 0.181 4.820 4.640 -0.001 0.000 0.234 48 D C 1.666 177.945 176.300 -0.035 0.000 1.049 48 D CA 0.651 54.637 54.000 -0.024 0.000 0.907 48 D CB -0.937 39.844 40.800 -0.031 0.000 0.891 48 D HN 0.652 nan 8.370 nan 0.000 0.531 49 G N -0.015 108.770 108.800 -0.025 0.000 2.225 49 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 49 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 49 G C 0.460 175.347 174.900 -0.021 0.000 0.988 49 G CA 0.507 45.592 45.100 -0.024 0.000 0.625 49 G HN 0.864 nan 8.290 nan 0.000 0.527 50 S N -0.228 115.455 115.700 -0.028 0.000 2.614 50 S HA 0.718 5.188 4.470 -0.001 0.000 0.265 50 S C 0.025 174.628 174.600 0.005 0.000 1.303 50 S CA 0.719 58.911 58.200 -0.013 0.000 1.000 50 S CB 2.014 65.190 63.200 -0.040 0.000 0.935 50 S HN 0.683 nan 8.310 nan 0.000 0.551 51 T N 1.504 116.083 114.554 0.041 0.000 2.893 51 T HA 0.496 4.846 4.350 -0.001 0.000 0.291 51 T C -1.475 173.173 174.700 -0.087 0.000 1.028 51 T CA -0.694 61.351 62.100 -0.092 0.000 0.995 51 T CB 1.421 70.163 68.868 -0.210 0.000 1.051 51 T HN 0.630 nan 8.240 nan 0.000 0.470 52 D N 1.218 121.495 120.400 -0.205 0.000 2.168 52 D HA 0.493 5.133 4.640 -0.001 0.000 0.246 52 D C -1.041 175.089 176.300 -0.283 0.000 1.050 52 D CA 0.012 53.976 54.000 -0.061 0.000 0.857 52 D CB 0.991 41.792 40.800 0.003 0.000 1.169 52 D HN 0.390 nan 8.370 nan 0.000 0.453 53 Y N 0.234 120.593 120.300 0.099 0.000 2.442 53 Y HA 0.531 5.081 4.550 -0.001 0.000 0.344 53 Y C 0.971 176.922 175.900 0.084 0.000 0.976 53 Y CA -0.559 57.591 58.100 0.083 0.000 1.040 53 Y CB 2.187 40.692 38.460 0.075 0.000 1.228 53 Y HN 0.632 nan 8.280 nan 0.000 0.451 54 G N 1.819 110.744 108.800 0.208 0.000 2.725 54 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.220 54 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.220 54 G C 0.661 175.627 174.900 0.110 0.000 1.357 54 G CA -0.133 45.058 45.100 0.153 0.000 0.866 54 G HN 0.864 nan 8.290 nan 0.000 0.548 55 I N -0.311 120.306 120.570 0.079 0.000 2.248 55 I HA -0.087 4.083 4.170 -0.001 0.000 0.248 55 I C 2.069 178.200 176.117 0.024 0.000 1.107 55 I CA 1.726 63.055 61.300 0.048 0.000 1.373 55 I CB -0.111 37.886 38.000 -0.005 0.000 1.055 55 I HN 0.376 nan 8.210 nan 0.000 0.418 56 L N 0.338 121.591 121.223 0.050 0.000 2.769 56 L HA 0.168 4.508 4.340 -0.001 0.000 0.240 56 L C 0.076 177.132 176.870 0.309 0.000 1.163 56 L CA -0.159 54.727 54.840 0.076 0.000 0.962 56 L CB 0.177 42.245 42.059 0.015 0.000 1.258 56 L HN 0.201 nan 8.230 nan 0.000 0.513 57 Q N 1.198 121.132 119.800 0.223 0.000 2.443 57 Q HA -0.186 4.154 4.340 -0.001 0.000 0.337 57 Q C -0.191 175.974 176.000 0.275 0.000 1.401 57 Q CA 0.955 56.893 55.803 0.224 0.000 0.943 57 Q CB -1.542 27.315 28.738 0.198 0.000 1.177 57 Q HN 0.501 nan 8.270 nan 0.000 0.394 58 I N 1.155 121.891 120.570 0.277 0.000 2.471 58 I HA 0.055 4.224 4.170 -0.001 0.000 0.286 58 I C 1.285 177.610 176.117 0.347 0.000 1.079 58 I CA 0.036 61.487 61.300 0.252 0.000 1.398 58 I CB 0.528 38.641 38.000 0.189 0.000 1.403 58 I HN 0.167 nan 8.210 nan 0.000 0.530 59 N N 4.109 123.047 118.700 0.398 0.000 2.488 59 N HA 0.018 4.758 4.740 -0.001 0.000 0.274 59 N C 0.982 176.715 175.510 0.372 0.000 1.111 59 N CA -0.100 53.185 53.050 0.392 0.000 0.974 59 N CB 1.308 40.017 38.487 0.370 0.000 1.089 59 N HN 0.712 nan 8.380 nan 0.000 0.465 60 S N 3.423 119.283 115.700 0.266 0.000 2.489 60 S HA -0.106 4.364 4.470 -0.001 0.000 0.228 60 S C 1.762 176.338 174.600 -0.039 0.000 0.995 60 S CA 0.276 58.570 58.200 0.157 0.000 0.934 60 S CB 0.021 63.346 63.200 0.208 0.000 0.771 60 S HN 0.690 nan 8.310 nan 0.000 0.522 61 R N 0.474 120.884 120.500 -0.150 0.000 2.096 61 R HA -0.029 4.311 4.340 -0.001 0.000 0.235 61 R C 1.139 176.912 176.300 -0.877 0.000 1.127 61 R CA 1.957 57.732 56.100 -0.540 0.000 0.968 61 R CB -0.348 29.577 30.300 -0.625 0.000 0.861 61 R HN 0.665 nan 8.270 nan 0.000 0.440 62 W N -3.480 117.639 121.300 -0.302 0.000 3.097 62 W HA 0.283 4.943 4.660 -0.000 0.000 0.245 62 W C 1.204 177.322 176.519 -0.668 0.000 1.120 62 W CA -0.688 56.242 57.345 -0.693 0.000 1.468 62 W CB -0.215 28.453 29.460 -1.319 0.000 0.851 62 W HN -0.023 nan 8.180 nan 0.000 0.692 63 W N 0.147 121.569 121.300 0.204 0.000 2.842 63 W HA 0.278 4.937 4.660 -0.001 0.000 0.267 63 W C 0.713 177.266 176.519 0.056 0.000 1.219 63 W CA -0.006 57.414 57.345 0.125 0.000 1.458 63 W CB -0.010 29.519 29.460 0.115 0.000 1.006 63 W HN -0.302 nan 8.180 nan 0.000 0.603 64 c N -0.703 118.026 118.600 0.215 0.000 3.171 64 c HA 0.656 5.225 4.570 -0.001 0.000 0.308 64 c C -0.657 173.430 174.090 -0.004 0.000 1.334 64 c CA -1.315 55.058 56.329 0.074 0.000 1.473 64 c CB 1.037 43.555 42.510 0.014 0.000 1.866 64 c HN 0.138 nan 8.230 nan 0.000 0.465 65 N N 0.984 119.658 118.700 -0.043 0.000 2.425 65 N HA 0.443 5.183 4.740 -0.001 0.000 0.268 65 N C 0.106 175.560 175.510 -0.094 0.000 0.991 65 N CA -0.073 52.943 53.050 -0.057 0.000 0.931 65 N CB 1.023 39.485 38.487 -0.042 0.000 1.130 65 N HN 0.864 nan 8.380 nan 0.000 0.493 66 D N 2.260 122.616 120.400 -0.072 0.000 2.433 66 D HA 0.184 4.823 4.640 -0.001 0.000 0.211 66 D C 1.073 177.363 176.300 -0.016 0.000 1.114 66 D CA 0.207 54.168 54.000 -0.064 0.000 0.837 66 D CB -0.380 40.409 40.800 -0.018 0.000 0.984 66 D HN 0.674 nan 8.370 nan 0.000 0.505 67 G N 2.089 110.876 108.800 -0.022 0.000 2.189 67 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.267 67 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.267 67 G C 0.835 175.731 174.900 -0.007 0.000 0.975 67 G CA 0.593 45.684 45.100 -0.015 0.000 0.644 67 G HN 0.679 nan 8.290 nan 0.000 0.537 68 R N -1.161 119.340 120.500 0.002 0.000 2.582 68 R HA 0.404 4.743 4.340 -0.001 0.000 0.453 68 R C -0.424 175.872 176.300 -0.005 0.000 0.969 68 R CA 0.225 56.327 56.100 0.003 0.000 1.113 68 R CB -0.044 30.269 30.300 0.021 0.000 1.507 68 R HN 0.141 nan 8.270 nan 0.000 0.587 69 T N 2.688 117.228 114.554 -0.023 0.000 3.250 69 T HA 0.335 4.685 4.350 -0.001 0.000 0.391 69 T C -2.616 172.035 174.700 -0.082 0.000 1.502 69 T CA -1.454 60.615 62.100 -0.052 0.000 1.320 69 T CB 1.472 70.303 68.868 -0.061 0.000 1.102 69 T HN 0.036 nan 8.240 nan 0.000 0.610 70 P HA 0.160 nan 4.420 nan 0.000 0.263 70 P C 1.088 178.324 177.300 -0.108 0.000 1.175 70 P CA 0.961 64.015 63.100 -0.076 0.000 0.761 70 P CB 0.244 31.907 31.700 -0.060 0.000 0.794 71 G N 1.945 110.686 108.800 -0.099 0.000 2.283 71 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.280 71 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.280 71 G C 0.296 175.084 174.900 -0.187 0.000 1.029 71 G CA 0.360 45.389 45.100 -0.119 0.000 0.840 71 G HN 0.804 nan 8.290 nan 0.000 0.505 72 S N -0.986 114.599 115.700 -0.191 0.000 2.687 72 S HA 0.861 5.330 4.470 -0.001 0.000 0.283 72 S C 0.478 174.965 174.600 -0.188 0.000 1.170 72 S CA -0.912 57.126 58.200 -0.269 0.000 1.008 72 S CB 2.158 65.210 63.200 -0.247 0.000 1.026 72 S HN 0.463 nan 8.310 nan 0.000 0.541 73 R N 0.833 121.209 120.500 -0.205 0.000 2.691 73 R HA 0.444 4.783 4.340 -0.001 0.000 0.259 73 R C -0.701 175.552 176.300 -0.079 0.000 1.048 73 R CA -0.726 55.311 56.100 -0.105 0.000 1.086 73 R CB 0.394 30.660 30.300 -0.057 0.000 1.166 73 R HN 0.796 nan 8.270 nan 0.000 0.526 74 N N 1.539 120.220 118.700 -0.032 0.000 2.733 74 N HA 0.134 4.874 4.740 -0.001 0.000 0.271 74 N C 0.461 176.000 175.510 0.048 0.000 1.720 74 N CA -0.052 53.005 53.050 0.011 0.000 0.803 74 N CB 0.165 38.654 38.487 0.002 0.000 1.208 74 N HN 0.543 nan 8.380 nan 0.000 0.498 75 L N -0.610 120.648 121.223 0.057 0.000 2.265 75 L HA -0.085 4.254 4.340 -0.001 0.000 0.215 75 L C 1.333 178.339 176.870 0.227 0.000 1.117 75 L CA 0.896 55.807 54.840 0.119 0.000 0.782 75 L CB -0.147 41.926 42.059 0.024 0.000 0.914 75 L HN 0.461 nan 8.230 nan 0.000 0.441 76 c N -0.533 118.226 118.600 0.265 0.000 2.697 76 c HA 0.133 4.702 4.570 -0.001 0.000 0.267 76 c C 1.125 175.280 174.090 0.107 0.000 1.278 76 c CA -0.627 55.820 56.329 0.197 0.000 1.708 76 c CB -1.338 41.295 42.510 0.204 0.000 1.860 76 c HN 0.580 nan 8.230 nan 0.000 0.589 77 N N 1.668 120.420 118.700 0.087 0.000 2.714 77 N HA -0.174 4.565 4.740 -0.001 0.000 0.253 77 N C -0.674 174.854 175.510 0.030 0.000 1.024 77 N CA 1.353 54.431 53.050 0.046 0.000 0.726 77 N CB -1.088 37.423 38.487 0.040 0.000 0.908 77 N HN 0.746 nan 8.380 nan 0.000 0.542 78 I N -3.606 116.979 120.570 0.026 0.000 2.894 78 I HA 0.648 4.818 4.170 -0.001 0.000 0.302 78 I C -2.683 173.419 176.117 -0.025 0.000 1.188 78 I CA -2.274 59.028 61.300 0.002 0.000 1.014 78 I CB 2.672 40.674 38.000 0.003 0.000 1.242 78 I HN -0.261 nan 8.210 nan 0.000 0.430 79 P HA 0.139 nan 4.420 nan 0.000 0.271 79 P C 0.477 177.693 177.300 -0.139 0.000 1.218 79 P CA -0.211 62.840 63.100 -0.082 0.000 0.780 79 P CB 1.110 32.769 31.700 -0.068 0.000 0.901 80 c N 1.429 119.870 118.600 -0.266 0.000 2.413 80 c HA -0.149 4.421 4.570 -0.001 0.000 0.277 80 c C 2.985 176.821 174.090 -0.422 0.000 1.265 80 c CA 1.816 57.829 56.329 -0.528 0.000 1.752 80 c CB -1.929 39.837 42.510 -1.240 0.000 1.998 80 c HN 0.727 nan 8.230 nan 0.000 0.489 81 S N 2.186 117.719 115.700 -0.279 0.000 2.423 81 S HA -0.205 4.265 4.470 -0.001 0.000 0.238 81 S C 1.885 176.457 174.600 -0.047 0.000 1.028 81 S CA 1.537 59.676 58.200 -0.102 0.000 1.000 81 S CB -0.587 62.584 63.200 -0.048 0.000 0.797 81 S HN 0.687 nan 8.310 nan 0.000 0.487 82 A N 1.821 124.604 122.820 -0.061 0.000 2.019 82 A HA 0.178 4.497 4.320 -0.001 0.000 0.219 82 A C 2.176 179.755 177.584 -0.008 0.000 1.164 82 A CA 1.207 53.229 52.037 -0.026 0.000 0.644 82 A CB -0.792 18.192 19.000 -0.028 0.000 0.805 82 A HN 0.582 nan 8.150 nan 0.000 0.449 83 L N -0.823 120.396 121.223 -0.006 0.000 2.456 83 L HA -0.040 4.300 4.340 -0.001 0.000 0.224 83 L C 1.583 178.499 176.870 0.076 0.000 1.148 83 L CA 0.457 55.321 54.840 0.040 0.000 0.825 83 L CB -0.253 41.853 42.059 0.079 0.000 0.937 83 L HN 0.369 nan 8.230 nan 0.000 0.450 84 L N -1.936 119.332 121.223 0.074 0.000 2.693 84 L HA 0.150 4.489 4.340 -0.001 0.000 0.235 84 L C 1.360 178.277 176.870 0.078 0.000 1.127 84 L CA -0.257 54.644 54.840 0.101 0.000 0.914 84 L CB 0.196 42.328 42.059 0.122 0.000 1.193 84 L HN 0.073 nan 8.230 nan 0.000 0.502 85 S N 0.216 115.950 115.700 0.056 0.000 2.569 85 S HA -0.050 4.420 4.470 -0.001 0.000 0.274 85 S C 1.565 176.210 174.600 0.075 0.000 1.353 85 S CA 0.289 58.520 58.200 0.050 0.000 1.023 85 S CB 0.990 64.209 63.200 0.032 0.000 0.876 85 S HN 0.403 nan 8.310 nan 0.000 0.540 86 S N 1.428 117.165 115.700 0.061 0.000 2.481 86 S HA -0.017 4.453 4.470 -0.001 0.000 0.231 86 S C 0.405 175.082 174.600 0.129 0.000 0.996 86 S CA 0.401 58.646 58.200 0.074 0.000 0.942 86 S CB -0.262 62.939 63.200 0.003 0.000 0.768 86 S HN 0.782 nan 8.310 nan 0.000 0.520 87 D N 1.884 122.336 120.400 0.087 0.000 2.280 87 D HA 0.210 4.850 4.640 -0.001 0.000 0.243 87 D C 1.077 177.391 176.300 0.023 0.000 1.129 87 D CA -0.696 53.351 54.000 0.079 0.000 0.848 87 D CB 1.019 41.849 40.800 0.049 0.000 1.107 87 D HN 0.431 nan 8.370 nan 0.000 0.471 88 I N 0.903 121.449 120.570 -0.041 0.000 3.564 88 I HA -0.034 4.136 4.170 -0.001 0.000 0.294 88 I C 1.281 177.197 176.117 -0.335 0.000 1.289 88 I CA -0.134 61.048 61.300 -0.197 0.000 1.325 88 I CB -0.255 37.548 38.000 -0.328 0.000 1.039 88 I HN 0.110 nan 8.210 nan 0.000 0.474 89 T N 2.166 116.523 114.554 -0.328 0.000 2.649 89 T HA -0.310 4.040 4.350 -0.001 0.000 0.268 89 T C 2.095 176.678 174.700 -0.195 0.000 1.036 89 T CA 2.417 64.338 62.100 -0.298 0.000 1.157 89 T CB -0.368 68.489 68.868 -0.018 0.000 0.861 89 T HN 0.675 nan 8.240 nan 0.000 0.445 90 A N 0.801 123.550 122.820 -0.118 0.000 1.898 90 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 90 A C 2.644 180.170 177.584 -0.097 0.000 1.181 90 A CA 1.821 53.810 52.037 -0.080 0.000 0.620 90 A CB -0.799 18.175 19.000 -0.042 0.000 0.819 90 A HN 0.431 nan 8.150 nan 0.000 0.442 91 S N -0.463 115.169 115.700 -0.114 0.000 2.368 91 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 91 S C 1.920 176.410 174.600 -0.182 0.000 1.030 91 S CA 1.467 59.601 58.200 -0.109 0.000 0.999 91 S CB -0.382 62.756 63.200 -0.104 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.757 122.500 119.914 -0.285 0.000 2.270 92 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 92 V C 2.136 178.038 176.094 -0.322 0.000 1.043 92 V CA 1.606 63.681 62.300 -0.375 0.000 1.014 92 V CB -0.831 30.713 31.823 -0.466 0.000 0.645 92 V HN 0.404 nan 8.190 nan 0.000 0.447 93 N N -0.383 118.178 118.700 -0.231 0.000 2.069 93 N HA -0.210 4.530 4.740 -0.001 0.000 0.191 93 N C 1.875 177.302 175.510 -0.139 0.000 1.031 93 N CA 1.878 54.826 53.050 -0.170 0.000 0.852 93 N CB -1.016 37.414 38.487 -0.096 0.000 1.018 93 N HN 0.564 nan 8.380 nan 0.000 0.423 94 c N 0.905 119.439 118.600 -0.109 0.000 2.446 94 c HA 0.106 4.676 4.570 -0.001 0.000 0.277 94 c C 2.768 176.759 174.090 -0.164 0.000 1.275 94 c CA 1.000 57.276 56.329 -0.088 0.000 1.727 94 c CB -1.281 41.208 42.510 -0.035 0.000 2.010 94 c HN 0.480 nan 8.230 nan 0.000 0.486 95 A N 0.283 123.031 122.820 -0.121 0.000 1.940 95 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 95 A C 2.216 179.792 177.584 -0.015 0.000 1.176 95 A CA 1.922 53.976 52.037 0.028 0.000 0.631 95 A CB -0.602 18.381 19.000 -0.027 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.218 120.045 120.400 -0.228 0.000 2.057 96 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 96 K C 2.038 178.653 176.600 0.025 0.000 1.049 96 K CA 1.577 57.710 56.287 -0.257 0.000 0.931 96 K CB -0.171 31.996 32.500 -0.556 0.000 0.714 96 K HN 0.455 nan 8.250 nan 0.000 0.440 97 K N 0.653 121.025 120.400 -0.045 0.000 2.097 97 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 97 K C 2.143 178.683 176.600 -0.101 0.000 1.050 97 K CA 1.141 57.427 56.287 -0.002 0.000 0.938 97 K CB -0.139 32.383 32.500 0.037 0.000 0.718 97 K HN 0.131 nan 8.250 nan 0.000 0.442 98 I N 0.467 120.811 120.570 -0.378 0.000 2.163 98 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 98 I C 2.353 178.339 176.117 -0.219 0.000 1.081 98 I CA 0.896 61.806 61.300 -0.650 0.000 1.353 98 I CB -0.273 37.083 38.000 -1.073 0.000 1.054 98 I HN -0.051 nan 8.210 nan 0.000 0.407 99 V N 0.002 119.940 119.914 0.039 0.000 2.913 99 V HA -0.192 3.928 4.120 -0.001 0.000 0.260 99 V C 2.168 178.348 176.094 0.143 0.000 1.098 99 V CA 1.952 64.342 62.300 0.150 0.000 1.121 99 V CB -0.096 31.956 31.823 0.382 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N -0.626 115.162 115.700 0.146 0.000 2.558 100 S HA -0.057 4.412 4.470 -0.001 0.000 0.217 100 S C 1.448 176.100 174.600 0.086 0.000 0.975 100 S CA 0.711 58.989 58.200 0.130 0.000 0.912 100 S CB -0.138 63.156 63.200 0.158 0.000 0.776 100 S HN 0.726 nan 8.310 nan 0.000 0.526 101 D N 0.968 121.411 120.400 0.071 0.000 2.351 101 D HA 0.034 4.674 4.640 -0.001 0.000 0.216 101 D C 1.480 177.800 176.300 0.033 0.000 0.968 101 D CA 1.227 55.271 54.000 0.074 0.000 0.899 101 D CB -0.168 40.699 40.800 0.112 0.000 0.907 101 D HN 0.458 nan 8.370 nan 0.000 0.514 102 G N -0.425 108.394 108.800 0.032 0.000 2.391 102 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.204 102 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.204 102 G C 0.990 175.905 174.900 0.026 0.000 1.012 102 G CA 0.095 45.209 45.100 0.024 0.000 0.651 102 G HN 0.296 nan 8.290 nan 0.000 0.494 103 N N 1.981 120.687 118.700 0.010 0.000 2.270 103 N HA 0.342 5.081 4.740 -0.001 0.000 0.198 103 N C 1.603 177.134 175.510 0.035 0.000 1.117 103 N CA 1.337 54.400 53.050 0.021 0.000 0.845 103 N CB 0.922 39.407 38.487 -0.003 0.000 0.980 103 N HN 1.287 nan 8.380 nan 0.000 0.486 104 G N 2.083 110.903 108.800 0.033 0.000 2.582 104 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.288 104 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.288 104 G C 0.779 175.556 174.900 -0.205 0.000 1.247 104 G CA 0.320 45.427 45.100 0.011 0.000 0.972 104 G HN 0.239 nan 8.290 nan 0.000 0.557 105 M N 1.527 120.762 119.600 -0.607 0.000 2.619 105 M HA 0.023 4.503 4.480 -0.001 0.000 0.251 105 M C 2.070 178.223 176.300 -0.245 0.000 1.106 105 M CA 0.580 55.366 55.300 -0.858 0.000 1.086 105 M CB -0.385 30.820 32.600 -2.325 0.000 1.465 105 M HN 0.488 nan 8.290 nan 0.000 0.506 106 N N 1.095 119.841 118.700 0.076 0.000 2.443 106 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 106 N C 1.636 177.227 175.510 0.136 0.000 1.037 106 N CA 1.127 54.362 53.050 0.308 0.000 0.896 106 N CB -0.059 38.575 38.487 0.245 0.000 0.959 106 N HN 0.351 nan 8.380 nan 0.000 0.442 107 A N 0.478 123.267 122.820 -0.051 0.000 2.076 107 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 107 A C 0.672 178.064 177.584 -0.319 0.000 1.160 107 A CA 0.669 52.539 52.037 -0.277 0.000 0.653 107 A CB -0.260 18.393 19.000 -0.577 0.000 0.801 107 A HN 0.307 nan 8.150 nan 0.000 0.455 108 W N 0.226 121.531 121.300 0.008 0.000 2.311 108 W HA 0.390 5.049 4.660 -0.001 0.000 0.317 108 W C 0.648 177.250 176.519 0.137 0.000 1.065 108 W CA -0.907 56.471 57.345 0.055 0.000 1.364 108 W CB 0.928 30.389 29.460 0.002 0.000 1.233 108 W HN -0.011 nan 8.180 nan 0.000 0.409 109 V N 3.685 123.759 119.914 0.268 0.000 2.332 109 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 109 V C 2.272 178.466 176.094 0.166 0.000 1.055 109 V CA 2.737 65.143 62.300 0.178 0.000 1.038 109 V CB -1.002 30.886 31.823 0.109 0.000 0.651 109 V HN 0.673 nan 8.190 nan 0.000 0.450 110 A N -1.275 121.661 122.820 0.193 0.000 1.969 110 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 110 A C 1.910 179.581 177.584 0.145 0.000 1.169 110 A CA 1.551 53.663 52.037 0.124 0.000 0.635 110 A CB -0.781 18.313 19.000 0.156 0.000 0.810 110 A HN 0.732 nan 8.150 nan 0.000 0.445 111 W N 0.671 122.008 121.300 0.060 0.000 2.354 111 W HA -0.185 4.475 4.660 -0.000 0.000 0.315 111 W C 2.411 178.937 176.519 0.012 0.000 1.206 111 W CA 2.139 59.487 57.345 0.006 0.000 1.290 111 W CB -0.285 29.149 29.460 -0.043 0.000 1.152 111 W HN 0.260 nan 8.180 nan 0.000 0.489 112 R N 0.048 120.613 120.500 0.109 0.000 2.096 112 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 112 R C 1.790 177.948 176.300 -0.237 0.000 1.139 112 R CA 2.001 58.016 56.100 -0.141 0.000 0.952 112 R CB -0.629 29.730 30.300 0.097 0.000 0.854 112 R HN 0.204 nan 8.270 nan 0.000 0.436 113 N N -0.242 118.377 118.700 -0.134 0.000 2.446 113 N HA -0.025 4.714 4.740 -0.001 0.000 0.179 113 N C 0.831 176.216 175.510 -0.207 0.000 1.054 113 N CA 0.836 53.799 53.050 -0.144 0.000 0.905 113 N CB 0.345 38.776 38.487 -0.092 0.000 0.973 113 N HN 0.293 nan 8.380 nan 0.000 0.448 114 R N -1.926 118.420 120.500 -0.256 0.000 2.582 114 R HA 0.313 4.653 4.340 -0.001 0.000 0.285 114 R C 0.822 177.002 176.300 -0.200 0.000 0.940 114 R CA 0.015 55.933 56.100 -0.303 0.000 1.072 114 R CB 0.421 30.369 30.300 -0.585 0.000 1.527 114 R HN 0.107 nan 8.270 nan 0.000 0.538 115 c N 0.829 119.248 118.600 -0.300 0.000 2.378 115 c HA 0.186 4.756 4.570 -0.001 0.000 0.389 115 c C 1.077 174.877 174.090 -0.485 0.000 1.394 115 c CA -0.340 55.819 56.329 -0.284 0.000 2.275 115 c CB 0.031 42.395 42.510 -0.243 0.000 2.567 115 c HN 0.262 nan 8.230 nan 0.000 0.556 116 K N 1.196 120.988 120.400 -1.014 0.000 2.511 116 K HA 0.247 4.566 4.320 -0.001 0.000 0.277 116 K C 1.137 177.521 176.600 -0.358 0.000 1.025 116 K CA 1.337 57.072 56.287 -0.920 0.000 1.112 116 K CB -0.252 31.608 32.500 -1.067 0.000 0.859 116 K HN 0.700 nan 8.250 nan 0.000 0.485 117 G N 2.453 111.147 108.800 -0.177 0.000 2.168 117 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.263 117 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.263 117 G C 0.201 175.074 174.900 -0.044 0.000 0.977 117 G CA 0.810 45.862 45.100 -0.080 0.000 0.659 117 G HN 0.885 nan 8.290 nan 0.000 0.533 118 T N -2.614 111.922 114.554 -0.030 0.000 2.884 118 T HA 0.547 4.897 4.350 -0.001 0.000 0.277 118 T C -0.101 174.641 174.700 0.070 0.000 0.976 118 T CA 0.165 62.280 62.100 0.026 0.000 0.956 118 T CB 1.979 70.885 68.868 0.064 0.000 1.113 118 T HN 0.068 nan 8.240 nan 0.000 0.554 119 D N 1.010 121.455 120.400 0.076 0.000 2.517 119 D HA 0.172 4.812 4.640 -0.001 0.000 0.220 119 D C 1.503 177.888 176.300 0.141 0.000 1.158 119 D CA -0.530 53.517 54.000 0.078 0.000 0.992 119 D CB -0.110 40.709 40.800 0.031 0.000 1.058 119 D HN 0.504 nan 8.370 nan 0.000 0.516 120 V N 1.577 121.620 119.914 0.215 0.000 2.970 120 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 120 V C 1.963 178.258 176.094 0.335 0.000 1.100 120 V CA 0.866 63.398 62.300 0.387 0.000 1.122 120 V CB -0.327 31.695 31.823 0.332 0.000 0.721 120 V HN 0.412 nan 8.190 nan 0.000 0.483 121 Q N 1.398 121.307 119.800 0.181 0.000 2.226 121 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 121 Q C 2.178 178.225 176.000 0.079 0.000 0.975 121 Q CA 2.028 57.909 55.803 0.131 0.000 0.866 121 Q CB -0.389 28.399 28.738 0.084 0.000 0.915 121 Q HN 0.757 nan 8.270 nan 0.000 0.440 122 A N -0.552 122.267 122.820 -0.001 0.000 2.024 122 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 122 A C 1.628 179.078 177.584 -0.224 0.000 1.164 122 A CA 1.112 53.056 52.037 -0.155 0.000 0.643 122 A CB -1.102 17.723 19.000 -0.292 0.000 0.806 122 A HN 0.555 nan 8.150 nan 0.000 0.451 123 W N 0.024 121.365 121.300 0.068 0.000 2.519 123 W HA 0.057 4.716 4.660 -0.001 0.000 0.266 123 W C 1.786 178.343 176.519 0.064 0.000 1.253 123 W CA 0.922 58.313 57.345 0.076 0.000 1.274 123 W CB -0.111 29.405 29.460 0.093 0.000 1.114 123 W HN 0.514 nan 8.180 nan 0.000 0.596 124 I N -0.310 120.383 120.570 0.205 0.000 4.018 124 I HA 0.325 4.495 4.170 -0.001 0.000 0.337 124 I C 0.857 177.017 176.117 0.072 0.000 1.327 124 I CA -0.656 60.725 61.300 0.135 0.000 1.100 124 I CB -0.367 37.714 38.000 0.135 0.000 1.025 124 I HN -0.299 nan 8.210 nan 0.000 0.396 125 R N 1.963 122.487 120.500 0.039 0.000 2.623 125 R HA 0.494 4.834 4.340 -0.001 0.000 0.271 125 R C 1.014 177.321 176.300 0.011 0.000 1.043 125 R CA 0.626 56.733 56.100 0.012 0.000 1.083 125 R CB -0.357 29.932 30.300 -0.020 0.000 0.974 125 R HN 0.384 nan 8.270 nan 0.000 0.436 126 G N 0.635 109.442 108.800 0.011 0.000 2.212 126 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.266 126 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.266 126 G C 0.087 174.997 174.900 0.016 0.000 0.978 126 G CA 0.266 45.372 45.100 0.010 0.000 0.632 126 G HN 0.833 nan 8.290 nan 0.000 0.537 127 c N 0.592 119.207 118.600 0.025 0.000 2.605 127 c HA 0.610 5.179 4.570 -0.001 0.000 0.404 127 c C 1.176 175.279 174.090 0.021 0.000 1.284 127 c CA -0.577 55.767 56.329 0.025 0.000 2.199 127 c CB 0.855 43.385 42.510 0.035 0.000 2.647 127 c HN 0.570 nan 8.230 nan 0.000 0.604 128 R N 2.548 123.058 120.500 0.017 0.000 2.287 128 R HA 0.420 4.760 4.340 -0.001 0.000 0.327 128 R C -0.531 175.778 176.300 0.014 0.000 1.109 128 R CA -0.409 55.699 56.100 0.014 0.000 1.013 128 R CB -0.096 30.210 30.300 0.010 0.000 1.126 128 R HN 0.567 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502