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 1jbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL NPKTNKWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKEDPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.695 177.584 0.185 0.000 1.274 1 A CA 0.000 52.102 52.037 0.109 0.000 0.836 1 A CB 0.000 19.085 19.000 0.143 0.000 0.831 2 T N 1.543 116.189 114.554 0.152 0.000 2.797 2 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 2 T C -1.112 173.742 174.700 0.257 0.000 0.991 2 T CA 0.171 62.409 62.100 0.230 0.000 0.979 2 T CB 0.382 69.332 68.868 0.137 0.000 0.943 2 T HN 0.475 nan 8.240 nan 0.000 0.444 3 W N 1.614 123.026 121.300 0.187 0.000 2.570 3 W HA 0.553 5.213 4.660 -0.000 0.000 0.337 3 W C 0.122 176.787 176.519 0.242 0.000 1.067 3 W CA -0.612 56.860 57.345 0.212 0.000 1.229 3 W CB 1.178 30.734 29.460 0.159 0.000 1.355 3 W HN 0.383 nan 8.180 nan 0.000 0.555 4 T N 2.653 117.441 114.554 0.390 0.000 2.786 4 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 4 T C -0.908 173.962 174.700 0.283 0.000 0.992 4 T CA -0.417 61.865 62.100 0.304 0.000 0.954 4 T CB 0.431 69.403 68.868 0.174 0.000 0.934 4 T HN 0.321 nan 8.240 nan 0.000 0.440 5 c N 4.178 122.964 118.600 0.310 0.000 2.417 5 c HA 0.616 5.186 4.570 -0.000 0.000 0.324 5 c C 0.212 174.411 174.090 0.182 0.000 1.240 5 c CA -1.102 55.354 56.329 0.211 0.000 1.632 5 c CB -0.035 42.573 42.510 0.163 0.000 2.241 5 c HN 0.800 nan 8.230 nan 0.000 0.499 6 I N 3.874 124.521 120.570 0.128 0.000 2.321 6 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 6 I C -0.020 176.164 176.117 0.111 0.000 0.998 6 I CA 0.190 61.557 61.300 0.112 0.000 1.227 6 I CB 0.515 38.567 38.000 0.086 0.000 1.368 6 I HN 0.688 nan 8.210 nan 0.000 0.466 7 N N 6.790 125.566 118.700 0.126 0.000 2.461 7 N HA 0.124 4.864 4.740 -0.000 0.000 0.284 7 N C -0.998 174.605 175.510 0.157 0.000 1.049 7 N CA -0.550 52.583 53.050 0.138 0.000 0.889 7 N CB 1.989 40.566 38.487 0.150 0.000 1.365 7 N HN 0.657 nan 8.380 nan 0.000 0.499 8 Q N 3.130 123.030 119.800 0.168 0.000 2.281 8 Q HA 0.056 4.396 4.340 -0.000 0.000 0.267 8 Q C -0.934 175.292 176.000 0.377 0.000 1.053 8 Q CA 0.131 56.077 55.803 0.237 0.000 0.905 8 Q CB 0.491 29.322 28.738 0.156 0.000 1.195 8 Q HN 0.594 nan 8.270 nan 0.000 0.398 9 Q N 2.910 122.930 119.800 0.366 0.000 2.359 9 Q HA 0.385 4.725 4.340 -0.000 0.000 0.274 9 Q C -1.411 174.563 176.000 -0.043 0.000 1.074 9 Q CA -1.096 54.838 55.803 0.218 0.000 0.810 9 Q CB 1.135 29.937 28.738 0.106 0.000 1.342 9 Q HN 0.583 nan 8.270 nan 0.000 0.427 10 L N 3.225 124.088 121.223 -0.601 0.000 2.462 10 L HA 0.176 4.515 4.340 -0.000 0.000 0.283 10 L C -0.230 176.399 176.870 -0.401 0.000 1.166 10 L CA 0.186 54.471 54.840 -0.925 0.000 0.964 10 L CB -0.102 41.127 42.059 -1.384 0.000 1.294 10 L HN 0.765 nan 8.230 nan 0.000 0.449 11 N N 7.033 125.596 118.700 -0.229 0.000 2.347 11 N HA -0.052 4.688 4.740 -0.000 0.000 0.278 11 N C -1.578 173.851 175.510 -0.135 0.000 1.367 11 N CA -0.602 52.374 53.050 -0.122 0.000 0.898 11 N CB 0.983 39.431 38.487 -0.064 0.000 1.203 11 N HN 0.458 nan 8.380 nan 0.000 0.491 12 P HA -0.136 nan 4.420 nan 0.000 0.221 12 P C 0.296 177.556 177.300 -0.067 0.000 1.145 12 P CA 1.307 64.350 63.100 -0.094 0.000 0.795 12 P CB 0.276 31.936 31.700 -0.068 0.000 0.775 13 K N -0.727 119.641 120.400 -0.054 0.000 2.487 13 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 13 K C 0.715 177.293 176.600 -0.037 0.000 1.027 13 K CA 0.808 57.072 56.287 -0.038 0.000 1.054 13 K CB 0.042 32.525 32.500 -0.027 0.000 0.824 13 K HN 0.209 nan 8.250 nan 0.000 0.510 14 T N -1.603 112.921 114.554 -0.050 0.000 3.123 14 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 14 T C 0.290 174.957 174.700 -0.056 0.000 0.873 14 T CA -0.494 61.581 62.100 -0.041 0.000 0.854 14 T CB 0.063 68.913 68.868 -0.030 0.000 1.254 14 T HN 0.316 nan 8.240 nan 0.000 0.570 15 N N 1.184 119.827 118.700 -0.095 0.000 2.725 15 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 15 N C -1.005 174.424 175.510 -0.135 0.000 1.103 15 N CA 0.704 53.676 53.050 -0.131 0.000 0.707 15 N CB -0.393 38.045 38.487 -0.082 0.000 1.043 15 N HN 0.434 nan 8.380 nan 0.000 0.553 16 K N 0.290 120.610 120.400 -0.133 0.000 2.443 16 K HA 0.238 4.558 4.320 -0.000 0.000 0.252 16 K C -0.961 175.602 176.600 -0.061 0.000 0.933 16 K CA -0.615 55.641 56.287 -0.053 0.000 0.792 16 K CB 0.880 33.393 32.500 0.022 0.000 1.185 16 K HN 0.103 nan 8.250 nan 0.000 0.425 17 W N 2.236 123.546 121.300 0.016 0.000 2.193 17 W HA 0.073 4.733 4.660 -0.000 0.000 0.338 17 W C 0.158 176.689 176.519 0.020 0.000 1.310 17 W CA 0.261 57.617 57.345 0.018 0.000 1.243 17 W CB 0.379 29.850 29.460 0.017 0.000 1.165 17 W HN 0.355 nan 8.180 nan 0.000 0.566 18 E N 1.643 122.001 120.200 0.263 0.000 2.263 18 E HA 0.087 4.437 4.350 -0.000 0.000 0.268 18 E C -1.303 175.400 176.600 0.170 0.000 0.884 18 E CA -0.897 55.603 56.400 0.167 0.000 0.766 18 E CB 1.577 31.334 29.700 0.096 0.000 1.196 18 E HN 0.223 nan 8.360 nan 0.000 0.416 19 D N 3.225 123.705 120.400 0.133 0.000 2.508 19 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 19 D C -0.303 176.055 176.300 0.097 0.000 1.171 19 D CA 0.229 54.297 54.000 0.113 0.000 1.006 19 D CB 0.339 41.188 40.800 0.081 0.000 1.073 19 D HN 0.178 nan 8.370 nan 0.000 0.513 20 K N 1.644 122.108 120.400 0.106 0.000 2.218 20 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 20 K C 0.055 176.711 176.600 0.092 0.000 1.022 20 K CA -0.533 55.807 56.287 0.089 0.000 0.946 20 K CB 1.029 33.580 32.500 0.084 0.000 1.000 20 K HN 0.080 nan 8.250 nan 0.000 0.468 21 R N 3.724 124.271 120.500 0.079 0.000 2.312 21 R HA 0.397 4.737 4.340 -0.000 0.000 0.311 21 R C -0.849 175.500 176.300 0.081 0.000 1.004 21 R CA -0.503 55.650 56.100 0.088 0.000 0.902 21 R CB 0.764 31.106 30.300 0.071 0.000 1.073 21 R HN 0.492 nan 8.270 nan 0.000 0.457 22 L N 4.649 125.944 121.223 0.121 0.000 2.362 22 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 22 L C -0.954 175.947 176.870 0.052 0.000 0.998 22 L CA -1.053 53.815 54.840 0.046 0.000 0.820 22 L CB 1.614 43.743 42.059 0.117 0.000 1.270 22 L HN 0.288 nan 8.230 nan 0.000 0.415 23 L N 3.294 124.441 121.223 -0.126 0.000 2.307 23 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 23 L C -0.812 175.926 176.870 -0.220 0.000 1.023 23 L CA -0.482 54.350 54.840 -0.014 0.000 0.810 23 L CB 1.084 43.155 42.059 0.020 0.000 1.231 23 L HN 0.425 nan 8.230 nan 0.000 0.423 24 Y N 0.100 120.486 120.300 0.142 0.000 2.409 24 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 24 Y C 0.614 176.600 175.900 0.143 0.000 0.973 24 Y CA -0.636 57.532 58.100 0.115 0.000 1.064 24 Y CB 2.213 40.714 38.460 0.068 0.000 1.207 24 Y HN 0.573 nan 8.280 nan 0.000 0.452 25 S N 2.296 118.117 115.700 0.201 0.000 2.499 25 S HA 0.068 4.538 4.470 -0.000 0.000 0.275 25 S C 1.028 175.687 174.600 0.098 0.000 1.257 25 S CA -0.422 57.864 58.200 0.143 0.000 1.050 25 S CB 1.128 64.372 63.200 0.072 0.000 0.937 25 S HN 0.919 nan 8.310 nan 0.000 0.490 26 Q N 4.732 124.594 119.800 0.103 0.000 2.050 26 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 26 Q C 2.142 177.996 176.000 -0.244 0.000 0.980 26 Q CA 1.731 57.458 55.803 -0.127 0.000 0.840 26 Q CB -0.522 28.163 28.738 -0.087 0.000 0.898 26 Q HN 0.978 nan 8.270 nan 0.000 0.424 27 A N 1.057 123.798 122.820 -0.132 0.000 1.917 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 27 A C 1.968 179.481 177.584 -0.118 0.000 1.182 27 A CA 1.917 53.879 52.037 -0.125 0.000 0.633 27 A CB -0.452 18.513 19.000 -0.057 0.000 0.819 27 A HN 0.367 nan 8.150 nan 0.000 0.448 28 K N -0.618 119.741 120.400 -0.068 0.000 2.103 28 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 28 K C 2.287 178.835 176.600 -0.086 0.000 1.052 28 K CA 0.942 57.198 56.287 -0.050 0.000 0.945 28 K CB -0.276 32.233 32.500 0.015 0.000 0.722 28 K HN 0.442 nan 8.250 nan 0.000 0.443 29 A N 1.671 124.434 122.820 -0.096 0.000 1.972 29 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 29 A C 1.831 179.287 177.584 -0.213 0.000 1.169 29 A CA 1.404 53.373 52.037 -0.113 0.000 0.635 29 A CB -0.296 18.644 19.000 -0.100 0.000 0.810 29 A HN 0.288 nan 8.150 nan 0.000 0.446 30 E N -0.648 119.375 120.200 -0.295 0.000 2.072 30 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 30 E C 2.246 178.484 176.600 -0.603 0.000 0.985 30 E CA 1.139 57.283 56.400 -0.427 0.000 0.801 30 E CB -0.207 29.281 29.700 -0.354 0.000 0.750 30 E HN 0.579 nan 8.360 nan 0.000 0.452 31 S N 0.723 116.211 115.700 -0.353 0.000 2.382 31 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 31 S C 1.629 175.932 174.600 -0.494 0.000 1.027 31 S CA 1.560 59.544 58.200 -0.359 0.000 0.991 31 S CB -0.315 62.718 63.200 -0.278 0.000 0.823 31 S HN 0.250 nan 8.310 nan 0.000 0.469 32 N N 0.747 119.258 118.700 -0.315 0.000 2.084 32 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 32 N C 2.082 177.384 175.510 -0.345 0.000 1.030 32 N CA 1.575 54.535 53.050 -0.150 0.000 0.849 32 N CB -0.247 38.273 38.487 0.054 0.000 1.012 32 N HN 0.617 nan 8.380 nan 0.000 0.423 33 S N 0.644 115.984 115.700 -0.600 0.000 2.383 33 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 33 S C 1.633 175.811 174.600 -0.704 0.000 1.026 33 S CA 0.855 58.437 58.200 -1.030 0.000 0.981 33 S CB -0.477 61.731 63.200 -1.654 0.000 0.818 33 S HN 0.361 nan 8.310 nan 0.000 0.472 34 H N 0.746 119.588 119.070 -0.380 0.000 2.423 34 H HA 0.057 4.612 4.556 -0.000 0.000 0.297 34 H C 1.953 177.261 175.328 -0.032 0.000 1.075 34 H CA 1.665 57.601 56.048 -0.188 0.000 1.342 34 H CB -0.704 28.989 29.762 -0.115 0.000 1.395 34 H HN 0.535 nan 8.280 nan 0.000 0.530 35 H N 0.371 119.391 119.070 -0.083 0.000 2.524 35 H HA 0.271 4.827 4.556 -0.000 0.000 0.282 35 H C 0.925 176.153 175.328 -0.168 0.000 1.016 35 H CA 0.341 56.360 56.048 -0.049 0.000 1.270 35 H CB -0.185 29.603 29.762 0.043 0.000 1.394 35 H HN 0.265 nan 8.280 nan 0.000 0.568 36 A N 2.533 125.163 122.820 -0.317 0.000 2.340 36 A HA 0.349 4.669 4.320 -0.000 0.000 0.268 36 A C -2.002 175.299 177.584 -0.473 0.000 1.100 36 A CA -1.343 50.279 52.037 -0.691 0.000 0.803 36 A CB 0.181 18.326 19.000 -1.425 0.000 1.043 36 A HN 0.026 nan 8.150 nan 0.000 0.488 37 P HA 0.008 nan 4.420 nan 0.000 0.271 37 P C -0.325 176.917 177.300 -0.097 0.000 1.216 37 P CA -0.204 62.725 63.100 -0.284 0.000 0.776 37 P CB 0.661 32.173 31.700 -0.313 0.000 0.881 38 L N 3.493 124.714 121.223 -0.003 0.000 2.391 38 L HA 0.150 4.489 4.340 -0.000 0.000 0.249 38 L C -0.163 176.820 176.870 0.189 0.000 1.308 38 L CA 0.622 55.521 54.840 0.098 0.000 1.209 38 L CB -1.500 40.581 42.059 0.037 0.000 1.401 38 L HN 0.514 nan 8.230 nan 0.000 0.416 39 S N 0.781 116.594 115.700 0.188 0.000 2.638 39 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 39 S C -1.031 173.698 174.600 0.215 0.000 1.157 39 S CA -0.982 57.338 58.200 0.200 0.000 0.826 39 S CB 2.428 65.710 63.200 0.137 0.000 1.139 39 S HN 0.329 nan 8.310 nan 0.000 0.474 40 D N 0.077 120.588 120.400 0.186 0.000 2.472 40 D HA 0.578 5.217 4.640 -0.000 0.000 0.234 40 D C 0.897 177.307 176.300 0.183 0.000 1.088 40 D CA 1.236 55.366 54.000 0.216 0.000 0.882 40 D CB 0.226 41.124 40.800 0.163 0.000 1.037 40 D HN 1.158 nan 8.370 nan 0.000 0.520 41 G N 3.686 112.622 108.800 0.226 0.000 2.525 41 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.248 41 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.248 41 G C 0.507 175.502 174.900 0.159 0.000 1.238 41 G CA 0.180 45.386 45.100 0.178 0.000 0.926 41 G HN 0.657 nan 8.290 nan 0.000 0.574 42 K N -1.957 118.516 120.400 0.122 0.000 3.596 42 K HA -0.247 4.073 4.320 -0.000 0.000 0.295 42 K C 1.108 177.800 176.600 0.153 0.000 1.230 42 K CA 2.339 58.696 56.287 0.117 0.000 1.029 42 K CB -2.206 30.357 32.500 0.104 0.000 1.303 42 K HN 1.753 nan 8.250 nan 0.000 0.442 43 T N -2.678 112.000 114.554 0.207 0.000 2.902 43 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 43 T C 1.588 176.423 174.700 0.226 0.000 0.992 43 T CA -0.307 61.957 62.100 0.273 0.000 1.015 43 T CB 1.745 70.872 68.868 0.431 0.000 1.044 43 T HN 0.169 nan 8.240 nan 0.000 0.520 44 G N 0.565 109.489 108.800 0.207 0.000 2.450 44 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 44 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 44 G C 1.675 176.681 174.900 0.177 0.000 1.130 44 G CA 1.024 46.213 45.100 0.150 0.000 0.760 44 G HN 0.977 nan 8.290 nan 0.000 0.557 45 S N -0.604 115.255 115.700 0.265 0.000 2.501 45 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 45 S C 1.634 176.412 174.600 0.297 0.000 0.997 45 S CA 1.270 59.676 58.200 0.343 0.000 0.919 45 S CB -0.051 63.479 63.200 0.550 0.000 0.778 45 S HN 1.569 nan 8.310 nan 0.000 0.523 46 S N -1.795 114.049 115.700 0.241 0.000 2.372 46 S HA -0.177 4.293 4.470 -0.000 0.000 0.257 46 S C -0.250 174.426 174.600 0.127 0.000 1.282 46 S CA 0.293 58.563 58.200 0.117 0.000 1.305 46 S CB -2.496 60.685 63.200 -0.031 0.000 1.614 46 S HN 0.610 nan 8.310 nan 0.000 0.631 47 Y N 3.662 124.205 120.300 0.405 0.000 2.361 47 Y HA 0.748 5.298 4.550 -0.000 0.000 0.332 47 Y C -1.909 174.311 175.900 0.533 0.000 1.101 47 Y CA -1.788 56.530 58.100 0.364 0.000 1.137 47 Y CB 1.141 39.711 38.460 0.183 0.000 1.207 47 Y HN 0.104 nan 8.280 nan 0.000 0.463 48 P HA 0.197 nan 4.420 nan 0.000 0.278 48 P C -1.118 176.374 177.300 0.319 0.000 1.266 48 P CA 0.027 63.448 63.100 0.534 0.000 0.807 48 P CB 1.625 33.578 31.700 0.422 0.000 1.094 49 H N -2.471 116.767 119.070 0.279 0.000 2.990 49 H HA 0.214 4.770 4.556 -0.000 0.000 0.336 49 H C -1.229 174.258 175.328 0.265 0.000 1.306 49 H CA -1.021 55.150 56.048 0.205 0.000 1.118 49 H CB 0.004 29.812 29.762 0.077 0.000 1.856 49 H HN 0.363 nan 8.280 nan 0.000 0.538 50 W N 2.807 124.259 121.300 0.254 0.000 2.385 50 W HA 0.140 4.799 4.660 -0.000 0.000 0.336 50 W C -1.116 175.529 176.519 0.211 0.000 1.351 50 W CA -0.451 56.947 57.345 0.088 0.000 1.295 50 W CB -0.253 28.952 29.460 -0.425 0.000 1.239 50 W HN 0.408 nan 8.180 nan 0.000 0.565 51 F N 8.297 128.243 119.950 -0.007 0.000 2.308 51 F HA 0.197 4.724 4.527 -0.000 0.000 0.370 51 F C 1.705 177.220 175.800 -0.475 0.000 1.100 51 F CA -0.309 57.569 58.000 -0.204 0.000 1.108 51 F CB 0.634 39.606 39.000 -0.047 0.000 1.293 51 F HN 0.448 nan 8.300 nan 0.000 0.478 52 T N 1.246 115.035 114.554 -1.276 0.000 2.759 52 T HA -0.192 4.157 4.350 -0.000 0.000 0.269 52 T C 1.291 175.652 174.700 -0.564 0.000 1.042 52 T CA 1.529 62.926 62.100 -1.171 0.000 1.140 52 T CB -0.467 67.719 68.868 -1.138 0.000 0.864 52 T HN 0.698 nan 8.240 nan 0.000 0.455 53 N N 0.998 119.109 118.700 -0.982 0.000 2.725 53 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 53 N C 0.875 176.164 175.510 -0.369 0.000 1.103 53 N CA 1.596 54.284 53.050 -0.603 0.000 0.707 53 N CB -1.609 36.852 38.487 -0.042 0.000 1.043 53 N HN 1.317 nan 8.380 nan 0.000 0.553 54 G N -2.947 105.597 108.800 -0.427 0.000 2.141 54 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 54 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 54 G C -0.110 174.548 174.900 -0.402 0.000 0.982 54 G CA 0.523 45.383 45.100 -0.401 0.000 0.662 54 G HN 0.499 nan 8.290 nan 0.000 0.527 55 Y N 0.938 121.157 120.300 -0.135 0.000 2.602 55 Y HA 0.566 5.116 4.550 -0.000 0.000 0.330 55 Y C 0.708 176.629 175.900 0.036 0.000 1.114 55 Y CA -0.443 57.652 58.100 -0.008 0.000 1.182 55 Y CB 1.151 39.666 38.460 0.091 0.000 1.305 55 Y HN 0.287 nan 8.280 nan 0.000 0.502 56 D N -1.154 119.433 120.400 0.311 0.000 2.549 56 D HA 0.307 4.946 4.640 -0.000 0.000 0.270 56 D C 1.275 177.808 176.300 0.389 0.000 1.181 56 D CA -0.545 53.635 54.000 0.300 0.000 1.070 56 D CB 0.407 41.305 40.800 0.164 0.000 1.154 56 D HN 0.639 nan 8.370 nan 0.000 0.602 57 G N -1.061 107.902 108.800 0.272 0.000 2.498 57 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 57 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 57 G C 0.854 175.735 174.900 -0.031 0.000 1.119 57 G CA 0.174 45.273 45.100 -0.001 0.000 0.766 57 G HN 0.461 nan 8.290 nan 0.000 0.552 58 N N 0.534 119.253 118.700 0.032 0.000 2.322 58 N HA 0.093 4.833 4.740 -0.000 0.000 0.194 58 N C 1.591 177.114 175.510 0.021 0.000 1.126 58 N CA 0.766 53.820 53.050 0.006 0.000 0.845 58 N CB 0.461 38.961 38.487 0.021 0.000 0.976 58 N HN 0.354 nan 8.380 nan 0.000 0.475 59 G N 1.430 110.257 108.800 0.045 0.000 2.147 59 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 59 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 59 G C 0.067 175.070 174.900 0.172 0.000 1.005 59 G CA 0.156 45.248 45.100 -0.014 0.000 0.713 59 G HN 0.401 nan 8.290 nan 0.000 0.515 60 K N 0.269 120.809 120.400 0.234 0.000 2.211 60 K HA 0.600 4.920 4.320 -0.000 0.000 0.275 60 K C 0.491 177.253 176.600 0.270 0.000 1.024 60 K CA -1.103 55.316 56.287 0.222 0.000 0.887 60 K CB 0.614 33.185 32.500 0.119 0.000 1.084 60 K HN 0.090 nan 8.250 nan 0.000 0.463 61 L N 5.706 127.050 121.223 0.201 0.000 2.490 61 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 61 L C -0.303 176.533 176.870 -0.056 0.000 1.201 61 L CA 0.535 55.345 54.840 -0.051 0.000 0.869 61 L CB 0.278 42.272 42.059 -0.108 0.000 1.123 61 L HN 0.582 nan 8.230 nan 0.000 0.484 62 I N 4.399 124.894 120.570 -0.125 0.000 2.529 62 I HA 0.061 4.230 4.170 -0.000 0.000 0.284 62 I C 0.517 176.580 176.117 -0.090 0.000 1.082 62 I CA -0.744 60.502 61.300 -0.090 0.000 1.406 62 I CB 0.529 38.459 38.000 -0.117 0.000 1.405 62 I HN 0.575 nan 8.210 nan 0.000 0.548 63 K N 5.488 125.853 120.400 -0.059 0.000 2.427 63 K HA -0.158 4.162 4.320 -0.000 0.000 0.262 63 K C 1.051 177.613 176.600 -0.063 0.000 1.094 63 K CA 1.249 57.505 56.287 -0.051 0.000 1.184 63 K CB -0.579 31.898 32.500 -0.039 0.000 0.796 63 K HN 0.865 nan 8.250 nan 0.000 0.491 64 G N 3.504 112.269 108.800 -0.059 0.000 2.205 64 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.269 64 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.269 64 G C -0.045 174.808 174.900 -0.079 0.000 0.977 64 G CA 0.658 45.722 45.100 -0.060 0.000 0.652 64 G HN 0.622 nan 8.290 nan 0.000 0.539 65 R N 0.295 120.729 120.500 -0.110 0.000 2.531 65 R HA 0.536 4.876 4.340 -0.000 0.000 0.273 65 R C -0.190 176.018 176.300 -0.153 0.000 1.070 65 R CA 0.017 56.034 56.100 -0.139 0.000 1.112 65 R CB 0.530 30.718 30.300 -0.186 0.000 1.049 65 R HN 0.141 nan 8.270 nan 0.000 0.508 66 T N 4.708 119.178 114.554 -0.139 0.000 2.809 66 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 66 T C -2.076 172.536 174.700 -0.148 0.000 1.015 66 T CA -1.238 60.786 62.100 -0.126 0.000 0.954 66 T CB 1.585 70.404 68.868 -0.082 0.000 0.950 66 T HN 0.380 nan 8.240 nan 0.000 0.450 67 P HA 0.335 nan 4.420 nan 0.000 0.275 67 P C -0.086 177.162 177.300 -0.086 0.000 1.228 67 P CA -0.555 62.459 63.100 -0.143 0.000 0.786 67 P CB 0.920 32.544 31.700 -0.127 0.000 0.927 68 I N 1.556 122.064 120.570 -0.103 0.000 2.710 68 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 68 I C 1.296 177.218 176.117 -0.326 0.000 1.181 68 I CA 0.303 61.444 61.300 -0.264 0.000 1.430 68 I CB 0.064 37.791 38.000 -0.455 0.000 1.367 68 I HN 0.322 nan 8.210 nan 0.000 0.577 69 K N 6.077 126.312 120.400 -0.275 0.000 2.268 69 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 69 K C 0.029 176.515 176.600 -0.190 0.000 1.080 69 K CA -0.406 55.803 56.287 -0.131 0.000 0.910 69 K CB 0.515 32.996 32.500 -0.032 0.000 1.163 69 K HN 0.380 nan 8.250 nan 0.000 0.465 70 F N 1.975 121.983 119.950 0.096 0.000 2.512 70 F HA 0.164 4.690 4.527 -0.000 0.000 0.296 70 F C 1.717 177.585 175.800 0.113 0.000 1.110 70 F CA 0.813 58.869 58.000 0.093 0.000 1.446 70 F CB 0.467 39.490 39.000 0.038 0.000 1.092 70 F HN 0.912 nan 8.300 nan 0.000 0.554 71 G N 0.833 109.780 108.800 0.245 0.000 2.130 71 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 71 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 71 G C 0.078 175.081 174.900 0.173 0.000 0.999 71 G CA -0.007 45.203 45.100 0.183 0.000 0.686 71 G HN 0.369 nan 8.290 nan 0.000 0.515 72 K N -0.558 119.949 120.400 0.180 0.000 2.501 72 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 72 K C 1.451 178.117 176.600 0.110 0.000 0.934 72 K CA -0.107 56.260 56.287 0.132 0.000 0.797 72 K CB 1.242 33.817 32.500 0.125 0.000 1.270 72 K HN 0.492 nan 8.250 nan 0.000 0.431 73 A N 3.415 126.281 122.820 0.077 0.000 1.869 73 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 73 A C 1.317 178.927 177.584 0.043 0.000 1.203 73 A CA 2.243 54.313 52.037 0.055 0.000 0.638 73 A CB -0.595 18.424 19.000 0.032 0.000 0.831 73 A HN 0.968 nan 8.150 nan 0.000 0.450 74 D N -0.462 119.955 120.400 0.027 0.000 2.133 74 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 74 D C 2.118 178.437 176.300 0.032 0.000 1.001 74 D CA 1.877 55.882 54.000 0.007 0.000 0.844 74 D CB -0.493 40.308 40.800 0.003 0.000 0.944 74 D HN 0.512 nan 8.370 nan 0.000 0.447 75 c N 0.935 119.564 118.600 0.048 0.000 2.457 75 c HA -0.059 4.510 4.570 -0.000 0.000 0.278 75 c C 2.091 176.301 174.090 0.200 0.000 1.309 75 c CA 0.275 56.641 56.329 0.062 0.000 1.735 75 c CB -0.500 42.009 42.510 -0.001 0.000 1.992 75 c HN 0.285 nan 8.230 nan 0.000 0.493 76 D N 0.060 120.581 120.400 0.202 0.000 2.333 76 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 76 D C 1.200 177.600 176.300 0.166 0.000 0.984 76 D CA 0.274 54.412 54.000 0.230 0.000 0.873 76 D CB -0.338 40.583 40.800 0.201 0.000 0.935 76 D HN 0.505 nan 8.370 nan 0.000 0.521 77 R N 1.770 122.329 120.500 0.099 0.000 2.623 77 R HA 0.108 4.448 4.340 -0.000 0.000 0.271 77 R C -2.391 173.901 176.300 -0.014 0.000 1.043 77 R CA -1.047 55.081 56.100 0.048 0.000 1.083 77 R CB 0.297 30.597 30.300 0.000 0.000 0.974 77 R HN -0.204 nan 8.270 nan 0.000 0.436 78 P HA 0.015 nan 4.420 nan 0.000 0.265 78 P C -2.425 174.750 177.300 -0.210 0.000 1.187 78 P CA -0.655 62.146 63.100 -0.498 0.000 0.766 78 P CB 0.342 31.880 31.700 -0.270 0.000 0.820 79 P HA 0.185 nan 4.420 nan 0.000 0.277 79 P C -0.876 176.280 177.300 -0.240 0.000 1.240 79 P CA -0.307 62.736 63.100 -0.095 0.000 0.798 79 P CB 0.730 32.496 31.700 0.109 0.000 0.979 80 K N 2.229 122.307 120.400 -0.536 0.000 2.464 80 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 80 K C -1.263 175.146 176.600 -0.317 0.000 1.000 80 K CA -0.439 55.548 56.287 -0.499 0.000 0.951 80 K CB -0.342 31.678 32.500 -0.801 0.000 1.183 80 K HN 0.496 nan 8.250 nan 0.000 0.445 81 H N 3.048 121.820 119.070 -0.497 0.000 2.887 81 H HA 0.334 4.889 4.556 -0.000 0.000 0.300 81 H C -1.080 173.865 175.328 -0.638 0.000 1.038 81 H CA -0.299 55.259 56.048 -0.818 0.000 1.352 81 H CB 0.922 29.654 29.762 -1.715 0.000 1.473 81 H HN 0.727 nan 8.280 nan 0.000 0.503 82 S N 3.125 118.391 115.700 -0.723 0.000 2.632 82 S HA 0.010 4.479 4.470 -0.000 0.000 0.271 82 S C 1.423 175.653 174.600 -0.615 0.000 1.260 82 S CA -0.435 57.468 58.200 -0.494 0.000 1.010 82 S CB 2.367 65.382 63.200 -0.309 0.000 0.965 82 S HN 0.762 nan 8.310 nan 0.000 0.534 83 Q N 2.652 122.250 119.800 -0.336 0.000 2.310 83 Q HA -0.386 3.954 4.340 -0.000 0.000 0.223 83 Q C 1.377 177.211 176.000 -0.277 0.000 1.090 83 Q CA 3.181 58.843 55.803 -0.234 0.000 0.968 83 Q CB -1.275 27.377 28.738 -0.144 0.000 1.059 83 Q HN 1.012 nan 8.270 nan 0.000 0.497 84 N N -1.815 116.715 118.700 -0.283 0.000 2.398 84 N HA 0.132 4.872 4.740 -0.000 0.000 0.188 84 N C 0.944 176.241 175.510 -0.355 0.000 1.122 84 N CA 0.411 53.325 53.050 -0.227 0.000 0.866 84 N CB 0.269 38.677 38.487 -0.132 0.000 0.970 84 N HN 0.553 nan 8.380 nan 0.000 0.462 85 G N 1.070 109.424 108.800 -0.743 0.000 2.143 85 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 85 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 85 G C 0.469 175.103 174.900 -0.443 0.000 0.991 85 G CA 0.380 44.906 45.100 -0.957 0.000 0.689 85 G HN 0.404 nan 8.290 nan 0.000 0.522 86 M N 0.883 120.315 119.600 -0.280 0.000 2.484 86 M HA 0.285 4.765 4.480 -0.000 0.000 0.307 86 M C 1.528 177.807 176.300 -0.036 0.000 1.149 86 M CA 0.247 55.500 55.300 -0.078 0.000 0.972 86 M CB 0.820 33.399 32.600 -0.035 0.000 1.400 86 M HN 0.303 nan 8.290 nan 0.000 0.508 87 G N 1.195 109.930 108.800 -0.109 0.000 2.562 87 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.233 87 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.233 87 G C 0.700 175.618 174.900 0.031 0.000 1.266 87 G CA -0.082 44.980 45.100 -0.063 0.000 0.852 87 G HN 0.405 nan 8.290 nan 0.000 0.581 88 K N -0.103 120.307 120.400 0.016 0.000 2.097 88 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 88 K C 0.608 177.240 176.600 0.052 0.000 1.049 88 K CA 1.595 57.902 56.287 0.034 0.000 0.933 88 K CB 0.125 32.633 32.500 0.013 0.000 0.717 88 K HN 0.422 nan 8.250 nan 0.000 0.442 89 D N 0.704 121.134 120.400 0.051 0.000 2.501 89 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 89 D C -0.956 175.417 176.300 0.121 0.000 1.202 89 D CA -0.120 53.930 54.000 0.083 0.000 0.829 89 D CB 0.264 41.105 40.800 0.067 0.000 1.023 89 D HN 0.130 nan 8.370 nan 0.000 0.499 90 D N 0.738 121.200 120.400 0.103 0.000 2.443 90 D HA 0.135 4.775 4.640 -0.000 0.000 0.239 90 D C 0.199 176.637 176.300 0.229 0.000 1.136 90 D CA 0.667 54.717 54.000 0.084 0.000 0.879 90 D CB 0.364 41.218 40.800 0.090 0.000 1.195 90 D HN 0.325 nan 8.370 nan 0.000 0.443 91 H N -0.414 118.768 119.070 0.186 0.000 3.017 91 H HA 0.581 5.137 4.556 -0.000 0.000 0.340 91 H C -1.216 174.213 175.328 0.169 0.000 1.014 91 H CA -1.059 55.056 56.048 0.112 0.000 1.341 91 H CB 0.305 30.096 29.762 0.048 0.000 1.739 91 H HN 0.433 nan 8.280 nan 0.000 0.506 92 Y N 0.418 120.830 120.300 0.187 0.000 2.788 92 Y HA 0.559 5.109 4.550 -0.000 0.000 0.335 92 Y C -2.088 173.932 175.900 0.200 0.000 1.287 92 Y CA -1.807 56.380 58.100 0.145 0.000 1.068 92 Y CB 0.920 39.357 38.460 -0.038 0.000 1.340 92 Y HN 0.604 nan 8.280 nan 0.000 0.449 93 L N 2.539 124.064 121.223 0.504 0.000 2.325 93 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 93 L C -0.716 176.355 176.870 0.335 0.000 1.054 93 L CA -0.849 54.159 54.840 0.281 0.000 0.804 93 L CB 1.525 43.775 42.059 0.318 0.000 1.200 93 L HN 0.541 nan 8.230 nan 0.000 0.436 94 L N 2.313 123.463 121.223 -0.121 0.000 2.342 94 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 94 L C -0.256 176.392 176.870 -0.371 0.000 1.008 94 L CA -0.555 54.139 54.840 -0.244 0.000 0.818 94 L CB 2.155 43.783 42.059 -0.718 0.000 1.296 94 L HN 0.652 nan 8.230 nan 0.000 0.427 95 E N 1.771 121.895 120.200 -0.126 0.000 2.212 95 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 95 E C -1.655 175.006 176.600 0.101 0.000 0.902 95 E CA -0.615 55.706 56.400 -0.130 0.000 0.779 95 E CB 2.688 32.282 29.700 -0.177 0.000 1.172 95 E HN 0.322 nan 8.360 nan 0.000 0.409 96 F N 2.133 122.016 119.950 -0.111 0.000 2.601 96 F HA 0.456 4.983 4.527 -0.000 0.000 0.309 96 F C -2.765 172.787 175.800 -0.414 0.000 1.089 96 F CA -2.437 55.482 58.000 -0.136 0.000 0.940 96 F CB 2.382 41.457 39.000 0.125 0.000 1.273 96 F HN 0.345 nan 8.300 nan 0.000 0.450 97 P HA 0.218 nan 4.420 nan 0.000 0.268 97 P C -1.059 175.780 177.300 -0.768 0.000 1.205 97 P CA 0.163 62.564 63.100 -1.166 0.000 0.771 97 P CB 1.032 31.778 31.700 -1.590 0.000 0.858 98 T N 2.525 116.580 114.554 -0.831 0.000 2.916 98 T HA 0.750 5.099 4.350 -0.000 0.000 0.305 98 T C -1.604 172.740 174.700 -0.595 0.000 1.119 98 T CA -0.441 61.388 62.100 -0.452 0.000 1.008 98 T CB 0.351 69.091 68.868 -0.214 0.000 1.129 98 T HN 0.067 nan 8.240 nan 0.000 0.480 99 F N 2.278 122.316 119.950 0.147 0.000 2.629 99 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 99 F C -1.719 174.084 175.800 0.006 0.000 1.081 99 F CA -2.235 55.876 58.000 0.184 0.000 0.954 99 F CB 1.391 40.480 39.000 0.148 0.000 1.337 99 F HN 0.332 nan 8.300 nan 0.000 0.474 100 P HA -0.198 nan 4.420 nan 0.000 0.216 100 P C 0.870 178.165 177.300 -0.008 0.000 1.153 100 P CA 1.813 64.756 63.100 -0.261 0.000 0.858 100 P CB 0.036 31.586 31.700 -0.250 0.000 0.789 101 D N -1.690 118.777 120.400 0.111 0.000 2.363 101 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 101 D C 1.409 177.805 176.300 0.160 0.000 1.020 101 D CA 0.874 54.944 54.000 0.117 0.000 0.892 101 D CB -1.213 39.648 40.800 0.101 0.000 0.900 101 D HN 0.219 nan 8.370 nan 0.000 0.531 102 G N 0.995 109.917 108.800 0.203 0.000 2.166 102 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 102 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 102 G C 0.373 175.382 174.900 0.182 0.000 0.986 102 G CA 0.534 45.738 45.100 0.172 0.000 0.683 102 G HN 0.902 nan 8.290 nan 0.000 0.527 103 H N 0.533 119.688 119.070 0.141 0.000 2.771 103 H HA 0.418 4.974 4.556 -0.000 0.000 0.364 103 H C -0.738 174.721 175.328 0.218 0.000 1.133 103 H CA 0.161 56.274 56.048 0.109 0.000 1.423 103 H CB 0.823 30.577 29.762 -0.014 0.000 1.425 103 H HN 0.158 nan 8.280 nan 0.000 0.606 104 D N 2.455 122.968 120.400 0.190 0.000 2.325 104 D HA 0.000 4.640 4.640 -0.000 0.000 0.251 104 D C 0.049 176.520 176.300 0.286 0.000 1.196 104 D CA -0.092 54.076 54.000 0.279 0.000 0.866 104 D CB 0.183 41.212 40.800 0.382 0.000 1.101 104 D HN 0.455 nan 8.370 nan 0.000 0.476 105 Y N 2.193 122.593 120.300 0.166 0.000 2.805 105 Y HA -0.129 4.421 4.550 -0.000 0.000 0.337 105 Y C 0.945 177.009 175.900 0.275 0.000 1.252 105 Y CA 0.364 58.542 58.100 0.131 0.000 1.515 105 Y CB 0.561 38.939 38.460 -0.137 0.000 1.305 105 Y HN 0.199 nan 8.280 nan 0.000 0.600 106 K N 7.671 127.788 120.400 -0.472 0.000 2.155 106 K HA 0.048 4.368 4.320 -0.000 0.000 0.240 106 K C 0.595 176.906 176.600 -0.482 0.000 1.193 106 K CA -0.134 55.908 56.287 -0.409 0.000 1.104 106 K CB -0.782 31.506 32.500 -0.354 0.000 1.558 106 K HN 0.729 nan 8.250 nan 0.000 0.313 107 F N 0.300 120.280 119.950 0.049 0.000 2.307 107 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 107 F C 1.119 177.047 175.800 0.213 0.000 1.076 107 F CA 0.828 59.016 58.000 0.312 0.000 1.383 107 F CB -0.071 39.303 39.000 0.623 0.000 1.055 107 F HN 0.345 nan 8.300 nan 0.000 0.526 108 D N 0.127 120.329 120.400 -0.329 0.000 2.360 108 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 108 D C 0.243 176.516 176.300 -0.045 0.000 1.047 108 D CA 0.268 54.221 54.000 -0.077 0.000 0.854 108 D CB 0.224 40.922 40.800 -0.169 0.000 0.936 108 D HN 0.178 nan 8.370 nan 0.000 0.514 109 S N 0.591 116.229 115.700 -0.103 0.000 2.510 109 S HA 0.067 4.536 4.470 -0.000 0.000 0.279 109 S C 1.175 175.786 174.600 0.018 0.000 1.284 109 S CA -0.011 58.153 58.200 -0.060 0.000 1.059 109 S CB 2.178 65.314 63.200 -0.106 0.000 0.901 109 S HN 0.157 nan 8.310 nan 0.000 0.491 110 K N 2.607 123.027 120.400 0.032 0.000 2.344 110 K HA 0.210 4.530 4.320 -0.000 0.000 0.200 110 K C -0.381 176.248 176.600 0.047 0.000 1.132 110 K CA 0.418 56.742 56.287 0.062 0.000 0.935 110 K CB 0.241 32.778 32.500 0.062 0.000 1.089 110 K HN 0.373 nan 8.250 nan 0.000 0.496 111 K N 2.842 123.258 120.400 0.027 0.000 2.640 111 K HA 0.300 4.620 4.320 -0.000 0.000 0.245 111 K C -2.533 174.071 176.600 0.006 0.000 0.962 111 K CA -1.481 54.819 56.287 0.021 0.000 0.896 111 K CB 1.910 34.423 32.500 0.021 0.000 1.147 111 K HN 0.192 nan 8.250 nan 0.000 0.445 112 P HA 0.186 nan 4.420 nan 0.000 0.276 112 P C -1.150 176.161 177.300 0.018 0.000 1.244 112 P CA -0.605 62.502 63.100 0.013 0.000 0.801 112 P CB 1.191 32.894 31.700 0.005 0.000 1.006 113 K N 1.371 121.800 120.400 0.048 0.000 2.211 113 K HA 0.145 4.465 4.320 -0.000 0.000 0.275 113 K C 0.058 176.713 176.600 0.092 0.000 1.024 113 K CA -0.515 55.820 56.287 0.079 0.000 0.887 113 K CB 0.936 33.518 32.500 0.135 0.000 1.084 113 K HN 0.468 nan 8.250 nan 0.000 0.463 114 E N 3.253 123.482 120.200 0.049 0.000 2.384 114 E HA -0.095 4.255 4.350 -0.000 0.000 0.266 114 E C -0.737 176.067 176.600 0.339 0.000 1.012 114 E CA -0.298 56.157 56.400 0.093 0.000 0.901 114 E CB 0.630 30.261 29.700 -0.115 0.000 0.967 114 E HN 0.544 nan 8.360 nan 0.000 0.435 115 D N 5.967 126.531 120.400 0.273 0.000 2.412 115 D HA -0.013 4.627 4.640 -0.000 0.000 0.257 115 D C -1.534 175.015 176.300 0.415 0.000 1.217 115 D CA -1.720 52.449 54.000 0.281 0.000 0.897 115 D CB 1.154 42.069 40.800 0.192 0.000 1.132 115 D HN 0.266 nan 8.370 nan 0.000 0.493 116 P HA 0.081 nan 4.420 nan 0.000 0.233 116 P C 0.765 178.007 177.300 -0.098 0.000 1.167 116 P CA 0.656 63.681 63.100 -0.126 0.000 0.770 116 P CB -0.004 31.419 31.700 -0.462 0.000 0.837 117 G N 1.615 110.480 108.800 0.108 0.000 2.750 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 117 G C -1.847 173.058 174.900 0.009 0.000 1.367 117 G CA 0.084 45.239 45.100 0.092 0.000 0.871 117 G HN 0.089 nan 8.290 nan 0.000 0.560 118 P HA 0.312 nan 4.420 nan 0.000 0.230 118 P C 0.765 178.005 177.300 -0.099 0.000 1.168 118 P CA 1.807 64.967 63.100 0.100 0.000 0.793 118 P CB 0.277 32.056 31.700 0.132 0.000 0.851 119 A N 0.491 123.157 122.820 -0.257 0.000 2.320 119 A HA 0.737 5.057 4.320 -0.000 0.000 0.334 119 A C -0.033 177.211 177.584 -0.567 0.000 1.147 119 A CA -0.511 51.250 52.037 -0.460 0.000 0.820 119 A CB 1.166 19.764 19.000 -0.671 0.000 1.218 119 A HN -0.109 nan 8.150 nan 0.000 0.482 120 R N 0.279 120.446 120.500 -0.555 0.000 2.651 120 R HA 0.482 4.822 4.340 -0.000 0.000 0.278 120 R C -1.484 174.540 176.300 -0.460 0.000 1.010 120 R CA -0.720 55.077 56.100 -0.506 0.000 0.896 120 R CB 1.510 31.526 30.300 -0.473 0.000 1.211 120 R HN 0.600 nan 8.270 nan 0.000 0.456 121 V N 4.292 124.014 119.914 -0.319 0.000 2.407 121 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 121 V C -0.348 175.632 176.094 -0.191 0.000 1.037 121 V CA -0.642 61.501 62.300 -0.261 0.000 0.900 121 V CB 0.960 32.717 31.823 -0.111 0.000 0.983 121 V HN 0.469 nan 8.190 nan 0.000 0.459 122 I N 8.814 129.136 120.570 -0.412 0.000 2.359 122 I HA 0.546 4.716 4.170 -0.000 0.000 0.294 122 I C -0.327 175.561 176.117 -0.382 0.000 0.987 122 I CA -0.258 60.753 61.300 -0.482 0.000 1.225 122 I CB 1.005 38.546 38.000 -0.765 0.000 1.366 122 I HN 0.834 nan 8.210 nan 0.000 0.466 123 Y N 2.112 122.186 120.300 -0.378 0.000 2.638 123 Y HA 0.670 5.220 4.550 -0.000 0.000 0.335 123 Y C -0.062 175.745 175.900 -0.155 0.000 1.155 123 Y CA -1.549 56.375 58.100 -0.293 0.000 1.046 123 Y CB 0.513 38.852 38.460 -0.203 0.000 1.303 123 Y HN 0.562 nan 8.280 nan 0.000 0.460 124 T N -0.686 113.859 114.554 -0.016 0.000 2.904 124 T HA 0.419 4.769 4.350 -0.000 0.000 0.290 124 T C -1.153 173.518 174.700 -0.047 0.000 1.018 124 T CA -0.331 61.737 62.100 -0.053 0.000 1.075 124 T CB 1.047 69.900 68.868 -0.025 0.000 0.986 124 T HN 0.784 nan 8.240 nan 0.000 0.523 125 Y N 4.187 124.301 120.300 -0.310 0.000 2.341 125 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 125 Y C -2.108 173.618 175.900 -0.290 0.000 1.014 125 Y CA -2.621 55.240 58.100 -0.399 0.000 1.111 125 Y CB 2.411 40.299 38.460 -0.953 0.000 1.194 125 Y HN 0.477 nan 8.280 nan 0.000 0.462 126 P HA 0.098 nan 4.420 nan 0.000 0.275 126 P C -0.381 176.714 177.300 -0.342 0.000 1.310 126 P CA 0.490 63.070 63.100 -0.866 0.000 0.904 126 P CB 0.692 31.788 31.700 -1.006 0.000 1.381 127 N N 1.335 119.924 118.700 -0.185 0.000 2.398 127 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 127 N C 0.289 175.803 175.510 0.006 0.000 1.122 127 N CA 0.175 53.176 53.050 -0.081 0.000 0.866 127 N CB -0.316 38.136 38.487 -0.058 0.000 0.970 127 N HN 0.172 nan 8.380 nan 0.000 0.462 128 K N 0.133 120.568 120.400 0.059 0.000 3.150 128 K HA -0.123 4.196 4.320 -0.000 0.000 0.267 128 K C -0.828 175.855 176.600 0.139 0.000 1.028 128 K CA 0.125 56.525 56.287 0.188 0.000 0.753 128 K CB -1.786 30.805 32.500 0.153 0.000 1.288 128 K HN -0.035 nan 8.250 nan 0.000 0.473 129 V N 1.997 121.970 119.914 0.098 0.000 2.470 129 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 129 V C 0.541 176.689 176.094 0.090 0.000 1.040 129 V CA -0.338 62.015 62.300 0.089 0.000 1.008 129 V CB 0.112 31.962 31.823 0.045 0.000 0.990 129 V HN 0.253 nan 8.190 nan 0.000 0.477 130 F N 5.226 125.151 119.950 -0.042 0.000 2.608 130 F HA 0.064 4.591 4.527 -0.000 0.000 0.380 130 F C 1.060 176.791 175.800 -0.114 0.000 1.083 130 F CA 0.258 58.198 58.000 -0.101 0.000 1.266 130 F CB 0.542 39.474 39.000 -0.114 0.000 1.076 130 F HN 0.575 nan 8.300 nan 0.000 0.574 131 c N 3.540 121.527 118.600 -1.022 0.000 2.393 131 c HA 0.711 5.281 4.570 -0.000 0.000 0.332 131 c C 0.967 174.388 174.090 -1.116 0.000 1.423 131 c CA 0.327 56.068 56.329 -0.981 0.000 2.097 131 c CB -0.303 41.435 42.510 -1.286 0.000 2.274 131 c HN 1.104 nan 8.230 nan 0.000 0.570 132 G N -0.409 107.431 108.800 -1.600 0.000 2.320 132 G HA2 0.463 4.423 3.960 -0.000 0.000 0.296 132 G HA3 0.463 4.423 3.960 -0.000 0.000 0.296 132 G C -1.958 172.260 174.900 -1.136 0.000 1.306 132 G CA -0.525 43.866 45.100 -1.181 0.000 0.836 132 G HN 0.089 nan 8.290 nan 0.000 0.517 133 I N 0.817 120.630 120.570 -1.262 0.000 2.433 133 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 133 I C 0.194 176.049 176.117 -0.438 0.000 1.001 133 I CA -1.145 59.658 61.300 -0.828 0.000 1.119 133 I CB 1.808 39.243 38.000 -0.942 0.000 1.289 133 I HN 0.562 nan 8.210 nan 0.000 0.438 134 V N 2.822 122.495 119.914 -0.402 0.000 3.074 134 V HA 1.050 5.170 4.120 -0.000 0.000 0.314 134 V C -0.582 175.308 176.094 -0.341 0.000 1.117 134 V CA -0.565 61.566 62.300 -0.281 0.000 1.014 134 V CB 1.808 33.471 31.823 -0.266 0.000 1.057 134 V HN 0.870 nan 8.190 nan 0.000 0.438 135 A N 0.724 123.393 122.820 -0.253 0.000 2.604 135 A HA 0.713 5.033 4.320 -0.000 0.000 0.295 135 A C -0.952 176.524 177.584 -0.180 0.000 1.067 135 A CA -0.740 51.141 52.037 -0.260 0.000 0.683 135 A CB 1.191 20.089 19.000 -0.169 0.000 1.281 135 A HN 1.075 nan 8.150 nan 0.000 0.407 136 H N 1.490 120.543 119.070 -0.029 0.000 2.848 136 H HA 0.107 4.662 4.556 -0.000 0.000 0.341 136 H C 0.766 176.110 175.328 0.027 0.000 1.060 136 H CA 0.731 56.784 56.048 0.009 0.000 1.444 136 H CB 1.087 30.862 29.762 0.022 0.000 1.446 136 H HN 0.769 nan 8.280 nan 0.000 0.583 137 Q N 1.944 121.833 119.800 0.149 0.000 2.187 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 137 Q C 0.682 176.752 176.000 0.116 0.000 0.957 137 Q CA 0.837 56.701 55.803 0.103 0.000 0.857 137 Q CB 0.731 29.509 28.738 0.066 0.000 0.929 137 Q HN 0.361 nan 8.270 nan 0.000 0.453 138 R N -0.082 120.495 120.500 0.127 0.000 2.483 138 R HA 0.397 4.736 4.340 -0.000 0.000 0.303 138 R C -0.123 176.274 176.300 0.162 0.000 0.987 138 R CA 0.400 56.580 56.100 0.134 0.000 0.881 138 R CB 0.965 31.298 30.300 0.054 0.000 1.177 138 R HN 0.241 nan 8.270 nan 0.000 0.451 139 G N 3.411 112.348 108.800 0.228 0.000 2.566 139 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.280 139 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.280 139 G C 0.024 174.973 174.900 0.082 0.000 1.225 139 G CA 0.381 45.586 45.100 0.175 0.000 0.966 139 G HN 0.781 nan 8.290 nan 0.000 0.560 140 N N 0.700 119.385 118.700 -0.025 0.000 2.204 140 N HA 0.212 4.952 4.740 -0.000 0.000 0.219 140 N C 0.544 175.652 175.510 -0.670 0.000 1.151 140 N CA -0.055 52.901 53.050 -0.157 0.000 0.867 140 N CB 0.600 39.075 38.487 -0.020 0.000 1.043 140 N HN 0.516 nan 8.380 nan 0.000 0.516 141 Q N -0.320 119.146 119.800 -0.556 0.000 2.486 141 Q HA 0.636 4.976 4.340 -0.000 0.000 0.274 141 Q C 0.181 175.972 176.000 -0.349 0.000 1.076 141 Q CA -0.795 54.698 55.803 -0.517 0.000 0.872 141 Q CB 2.317 30.954 28.738 -0.167 0.000 1.383 141 Q HN 0.164 nan 8.270 nan 0.000 0.478 142 G N 1.017 109.768 108.800 -0.080 0.000 2.582 142 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.222 142 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.222 142 G C -1.174 173.874 174.900 0.247 0.000 1.311 142 G CA -0.278 44.877 45.100 0.092 0.000 0.915 142 G HN 0.776 nan 8.290 nan 0.000 0.528 143 D N -0.599 119.904 120.400 0.171 0.000 2.411 143 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 143 D C 0.583 176.960 176.300 0.128 0.000 1.201 143 D CA -0.548 53.534 54.000 0.135 0.000 0.996 143 D CB 0.502 41.334 40.800 0.053 0.000 1.101 143 D HN 0.624 nan 8.370 nan 0.000 0.504 144 L N -0.206 121.046 121.223 0.047 0.000 2.313 144 L HA 0.511 4.851 4.340 -0.000 0.000 0.283 144 L C 0.177 177.043 176.870 -0.006 0.000 1.013 144 L CA -0.927 53.869 54.840 -0.073 0.000 0.816 144 L CB 1.343 43.345 42.059 -0.095 0.000 1.236 144 L HN 0.178 nan 8.230 nan 0.000 0.419 145 R N 1.786 122.263 120.500 -0.039 0.000 2.732 145 R HA 0.542 4.882 4.340 -0.000 0.000 0.278 145 R C -0.912 175.372 176.300 -0.027 0.000 0.976 145 R CA -0.798 55.293 56.100 -0.016 0.000 0.963 145 R CB 1.491 31.792 30.300 0.001 0.000 1.150 145 R HN 0.352 nan 8.270 nan 0.000 0.478 146 L N 2.118 123.332 121.223 -0.015 0.000 2.455 146 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 146 L C -0.724 176.212 176.870 0.110 0.000 1.174 146 L CA 0.183 55.040 54.840 0.028 0.000 0.869 146 L CB 0.285 42.342 42.059 -0.003 0.000 1.130 146 L HN 0.653 nan 8.230 nan 0.000 0.474 147 c N 2.776 121.500 118.600 0.207 0.000 2.422 147 c HA 0.662 5.232 4.570 -0.000 0.000 0.364 147 c C 0.736 175.060 174.090 0.389 0.000 1.251 147 c CA -0.580 55.913 56.329 0.274 0.000 2.441 147 c CB 0.818 43.493 42.510 0.276 0.000 2.393 147 c HN 0.957 nan 8.230 nan 0.000 0.606 148 S N 1.498 117.342 115.700 0.240 0.000 2.672 148 S HA 0.765 5.235 4.470 -0.000 0.000 0.276 148 S C -0.570 174.027 174.600 -0.006 0.000 1.207 148 S CA -0.212 58.050 58.200 0.104 0.000 1.002 148 S CB 0.941 64.161 63.200 0.034 0.000 0.998 148 S HN 1.062 nan 8.310 nan 0.000 0.542 149 H N 0.000 118.817 119.070 -0.422 0.000 2.539 149 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 149 H CA 0.000 55.701 56.048 -0.578 0.000 1.023 149 H CB 0.000 28.873 29.762 -1.481 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496