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 3bt2_1_A DATA FIRST_RESID 9 DATA SEQUENCE SNcDcLNGGT cVSNKYFSNI HWcNcPKKFG GQHcEIDKSK TcYEGNGHFY DATA SEQUENCE RGKASTDTMG RPcLPWNSAT VLQQTYHAHR SDALQLGLGK HNYcRNPDNR DATA SEQUENCE RRPWcYVQVG LKPLVQEcMV HDcA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.562 174.600 -0.064 0.000 1.055 9 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 9 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 10 N N 1.445 120.091 118.700 -0.089 0.000 2.135 10 N HA 0.117 4.857 4.740 0.000 0.000 0.237 10 N C 0.439 175.878 175.510 -0.117 0.000 1.267 10 N CA 1.085 54.058 53.050 -0.128 0.000 0.953 10 N CB -0.195 38.160 38.487 -0.220 0.000 1.094 10 N HN 0.343 nan 8.380 nan 0.000 0.414 11 c N 1.186 119.693 118.600 -0.154 0.000 3.348 11 c HA -0.087 4.483 4.570 0.000 0.000 0.289 11 c C 0.264 174.334 174.090 -0.035 0.000 1.167 11 c CA 0.222 56.503 56.329 -0.080 0.000 2.406 11 c CB -2.379 40.094 42.510 -0.061 0.000 1.487 11 c HN 0.801 nan 8.230 nan 0.000 0.520 12 D N 0.176 120.578 120.400 0.004 0.000 2.392 12 D HA 0.030 4.671 4.640 0.000 0.000 0.228 12 D C 0.825 177.190 176.300 0.107 0.000 1.003 12 D CA 0.296 54.299 54.000 0.005 0.000 0.917 12 D CB -0.578 40.178 40.800 -0.072 0.000 0.890 12 D HN 0.704 nan 8.370 nan 0.000 0.532 13 c N 0.842 119.545 118.600 0.171 0.000 2.662 13 c HA 0.387 4.957 4.570 0.000 0.000 0.420 13 c C 0.711 174.820 174.090 0.032 0.000 1.314 13 c CA -0.689 55.731 56.329 0.151 0.000 1.963 13 c CB -0.645 41.911 42.510 0.076 0.000 2.686 13 c HN 0.294 nan 8.230 nan 0.000 0.609 14 L N 3.728 124.954 121.223 0.005 0.000 2.323 14 L HA 0.559 4.899 4.340 0.000 0.000 0.265 14 L C 0.399 177.160 176.870 -0.182 0.000 1.012 14 L CA -0.483 54.309 54.840 -0.080 0.000 0.820 14 L CB 1.087 43.104 42.059 -0.070 0.000 1.334 14 L HN 0.835 nan 8.230 nan 0.000 0.427 15 N N 0.891 119.445 118.700 -0.243 0.000 1.245 15 N HA -0.204 4.536 4.740 0.000 0.000 0.143 15 N C 0.785 176.136 175.510 -0.265 0.000 0.849 15 N CA 1.519 54.341 53.050 -0.380 0.000 0.956 15 N CB -0.979 36.992 38.487 -0.860 0.000 1.198 15 N HN 1.006 nan 8.380 nan 0.000 0.541 16 G N 0.519 109.146 108.800 -0.289 0.000 3.262 16 G HA2 0.422 4.382 3.960 0.000 0.000 0.228 16 G HA3 0.422 4.382 3.960 0.000 0.000 0.228 16 G C 0.579 175.438 174.900 -0.069 0.000 1.197 16 G CA 0.719 45.750 45.100 -0.115 0.000 0.819 16 G HN 0.673 nan 8.290 nan 0.000 0.531 17 G N -0.407 108.341 108.800 -0.085 0.000 2.395 17 G HA2 0.466 4.426 3.960 0.000 0.000 0.283 17 G HA3 0.466 4.426 3.960 0.000 0.000 0.283 17 G C -0.611 174.270 174.900 -0.032 0.000 1.178 17 G CA -0.149 44.927 45.100 -0.039 0.000 0.837 17 G HN 0.042 nan 8.290 nan 0.000 0.518 18 T N 0.993 115.529 114.554 -0.031 0.000 2.779 18 T HA 0.331 4.681 4.350 0.000 0.000 0.280 18 T C 0.482 175.131 174.700 -0.085 0.000 0.987 18 T CA -0.343 61.727 62.100 -0.050 0.000 0.966 18 T CB 0.637 69.477 68.868 -0.047 0.000 0.933 18 T HN 0.831 nan 8.240 nan 0.000 0.442 19 c N 2.971 121.514 118.600 -0.095 0.000 2.576 19 c HA 0.750 5.320 4.570 0.000 0.000 0.401 19 c C 0.697 174.643 174.090 -0.240 0.000 1.314 19 c CA -1.188 55.055 56.329 -0.143 0.000 1.855 19 c CB -1.066 41.389 42.510 -0.092 0.000 2.537 19 c HN 0.712 nan 8.230 nan 0.000 0.578 20 V N 4.610 124.249 119.914 -0.459 0.000 2.604 20 V HA 0.853 4.973 4.120 0.000 0.000 0.305 20 V C 0.007 175.626 176.094 -0.792 0.000 1.043 20 V CA 0.372 62.316 62.300 -0.594 0.000 0.888 20 V CB 1.927 33.342 31.823 -0.680 0.000 0.995 20 V HN 1.325 nan 8.190 nan 0.000 0.429 21 S N 5.247 120.692 115.700 -0.424 0.000 2.745 21 S HA 0.670 5.140 4.470 0.000 0.000 0.306 21 S C -0.960 173.621 174.600 -0.032 0.000 1.137 21 S CA -0.848 57.225 58.200 -0.211 0.000 0.900 21 S CB 2.172 65.355 63.200 -0.029 0.000 1.176 21 S HN 0.870 nan 8.310 nan 0.000 0.520 22 N N 0.233 119.029 118.700 0.161 0.000 2.478 22 N HA 0.234 4.975 4.740 0.000 0.000 0.291 22 N C 0.100 175.765 175.510 0.259 0.000 1.090 22 N CA -0.485 52.732 53.050 0.278 0.000 0.911 22 N CB 2.074 40.834 38.487 0.455 0.000 1.546 22 N HN 0.903 nan 8.380 nan 0.000 0.500 23 K N 2.160 122.646 120.400 0.143 0.000 2.305 23 K HA -0.006 4.314 4.320 0.000 0.000 0.199 23 K C 0.615 177.157 176.600 -0.097 0.000 1.047 23 K CA 0.884 57.162 56.287 -0.016 0.000 0.976 23 K CB -0.091 32.320 32.500 -0.150 0.000 0.765 23 K HN 0.429 nan 8.250 nan 0.000 0.474 24 Y N 0.220 120.540 120.300 0.034 0.000 2.574 24 Y HA 0.006 4.556 4.550 0.000 0.000 0.294 24 Y C 0.330 175.970 175.900 -0.434 0.000 1.142 24 Y CA 0.500 58.494 58.100 -0.177 0.000 1.314 24 Y CB 0.105 38.454 38.460 -0.185 0.000 0.991 24 Y HN -0.042 nan 8.280 nan 0.000 0.555 25 F N -0.908 119.155 119.950 0.188 0.000 2.739 25 F HA 0.279 4.806 4.527 0.000 0.000 0.345 25 F C 0.640 176.506 175.800 0.109 0.000 1.373 25 F CA -0.825 57.259 58.000 0.140 0.000 1.160 25 F CB 0.173 39.262 39.000 0.148 0.000 1.137 25 F HN -0.229 nan 8.300 nan 0.000 0.524 26 S N 0.756 116.545 115.700 0.148 0.000 3.521 26 S HA -0.305 4.165 4.470 0.000 0.000 0.328 26 S C 0.474 175.151 174.600 0.128 0.000 1.165 26 S CA 0.775 59.041 58.200 0.109 0.000 0.941 26 S CB -1.664 61.600 63.200 0.107 0.000 0.951 26 S HN 0.773 nan 8.310 nan 0.000 0.539 27 N N -1.317 117.470 118.700 0.146 0.000 2.725 27 N HA -0.206 4.535 4.740 0.000 0.000 0.249 27 N C 0.008 175.649 175.510 0.217 0.000 1.103 27 N CA 1.155 54.295 53.050 0.150 0.000 0.707 27 N CB -1.431 37.112 38.487 0.093 0.000 1.043 27 N HN 0.816 nan 8.380 nan 0.000 0.553 28 I N 2.246 122.973 120.570 0.263 0.000 2.775 28 I HA -0.118 4.052 4.170 0.000 0.000 0.290 28 I C 1.147 177.494 176.117 0.383 0.000 1.203 28 I CA 0.294 61.764 61.300 0.283 0.000 1.433 28 I CB 0.368 38.511 38.000 0.239 0.000 1.354 28 I HN 0.186 nan 8.210 nan 0.000 0.579 29 H N 5.835 125.069 119.070 0.275 0.000 2.731 29 H HA 0.574 5.130 4.556 0.000 0.000 0.368 29 H C -1.532 173.993 175.328 0.328 0.000 1.168 29 H CA -0.809 55.335 56.048 0.161 0.000 1.181 29 H CB 1.384 31.163 29.762 0.027 0.000 1.743 29 H HN 0.804 nan 8.280 nan 0.000 0.547 30 W N 0.399 121.688 121.300 -0.019 0.000 2.826 30 W HA 0.581 5.241 4.660 0.000 0.000 0.410 30 W C -2.183 174.325 176.519 -0.019 0.000 1.128 30 W CA -0.912 56.351 57.345 -0.136 0.000 1.176 30 W CB 0.432 29.791 29.460 -0.169 0.000 1.475 30 W HN 0.678 nan 8.180 nan 0.000 0.588 31 c N 1.585 120.218 118.600 0.054 0.000 2.561 31 c HA 0.564 5.135 4.570 0.000 0.000 0.319 31 c C -0.472 173.665 174.090 0.079 0.000 1.198 31 c CA -0.928 55.389 56.329 -0.021 0.000 1.665 31 c CB 0.708 43.235 42.510 0.029 0.000 2.258 31 c HN 0.578 nan 8.230 nan 0.000 0.493 32 N N 0.339 119.049 118.700 0.017 0.000 2.444 32 N HA 0.552 5.292 4.740 0.000 0.000 0.271 32 N C -0.869 174.678 175.510 0.062 0.000 1.069 32 N CA -0.312 52.782 53.050 0.075 0.000 0.965 32 N CB 0.501 39.019 38.487 0.052 0.000 1.092 32 N HN 0.609 nan 8.380 nan 0.000 0.476 33 c N 1.895 120.549 118.600 0.090 0.000 2.529 33 c HA 0.575 5.145 4.570 0.000 0.000 0.329 33 c C -1.763 172.401 174.090 0.122 0.000 1.194 33 c CA -1.244 55.148 56.329 0.105 0.000 1.779 33 c CB 0.819 43.416 42.510 0.144 0.000 2.322 33 c HN 0.646 nan 8.230 nan 0.000 0.500 34 P HA 0.109 nan 4.420 nan 0.000 0.270 34 P C 0.816 178.196 177.300 0.135 0.000 1.227 34 P CA -0.195 63.003 63.100 0.163 0.000 0.788 34 P CB 0.519 32.370 31.700 0.251 0.000 0.926 35 K N 0.818 121.254 120.400 0.061 0.000 2.113 35 K HA -0.198 4.122 4.320 0.000 0.000 0.208 35 K C 1.140 177.708 176.600 -0.055 0.000 1.047 35 K CA 1.371 57.663 56.287 0.008 0.000 0.928 35 K CB 0.028 32.522 32.500 -0.011 0.000 0.716 35 K HN 0.217 nan 8.250 nan 0.000 0.446 36 K N -0.177 120.135 120.400 -0.147 0.000 2.459 36 K HA 0.058 4.378 4.320 0.000 0.000 0.193 36 K C -0.129 176.128 176.600 -0.572 0.000 1.030 36 K CA 0.418 56.470 56.287 -0.393 0.000 1.026 36 K CB 0.084 32.243 32.500 -0.568 0.000 0.809 36 K HN 0.004 nan 8.250 nan 0.000 0.504 37 F N -0.055 119.884 119.950 -0.019 0.000 2.495 37 F HA 0.570 5.097 4.527 0.000 0.000 0.327 37 F C 0.876 176.677 175.800 0.001 0.000 1.103 37 F CA -1.107 56.884 58.000 -0.016 0.000 0.949 37 F CB 2.101 41.096 39.000 -0.007 0.000 1.142 37 F HN -0.132 nan 8.300 nan 0.000 0.457 38 G N 0.215 109.132 108.800 0.195 0.000 2.533 38 G HA2 0.651 4.611 3.960 0.000 0.000 0.304 38 G HA3 0.651 4.611 3.960 0.000 0.000 0.304 38 G C -0.517 174.466 174.900 0.139 0.000 1.263 38 G CA -0.581 44.596 45.100 0.129 0.000 0.964 38 G HN 1.129 nan 8.290 nan 0.000 0.479 39 G N -0.688 108.177 108.800 0.108 0.000 2.663 39 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 39 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 39 G C 0.682 175.624 174.900 0.071 0.000 1.246 39 G CA 0.499 45.659 45.100 0.100 0.000 0.795 39 G HN 0.950 nan 8.290 nan 0.000 0.627 40 Q N -0.369 119.437 119.800 0.009 0.000 2.207 40 Q HA -0.271 4.069 4.340 0.000 0.000 0.215 40 Q C 1.640 177.504 176.000 -0.227 0.000 1.006 40 Q CA 2.704 58.429 55.803 -0.129 0.000 0.903 40 Q CB -0.089 28.470 28.738 -0.299 0.000 0.947 40 Q HN 0.813 nan 8.270 nan 0.000 0.414 41 H N -2.611 116.523 119.070 0.106 0.000 2.528 41 H HA 0.222 4.778 4.556 0.000 0.000 0.282 41 H C 0.061 175.411 175.328 0.037 0.000 1.097 41 H CA -0.012 56.086 56.048 0.082 0.000 1.121 41 H CB 0.324 30.132 29.762 0.078 0.000 1.590 41 H HN 0.285 nan 8.280 nan 0.000 0.553 42 c N 2.485 121.153 118.600 0.113 0.000 3.989 42 c HA -0.177 4.393 4.570 0.000 0.000 0.297 42 c C 2.205 176.332 174.090 0.062 0.000 1.435 42 c CA 0.961 57.336 56.329 0.076 0.000 2.040 42 c CB -1.647 40.843 42.510 -0.034 0.000 1.308 42 c HN 0.749 nan 8.230 nan 0.000 0.704 43 E N 0.362 120.639 120.200 0.127 0.000 2.358 43 E HA 0.038 4.388 4.350 0.000 0.000 0.195 43 E C 0.454 177.125 176.600 0.117 0.000 1.010 43 E CA 0.740 57.206 56.400 0.111 0.000 0.856 43 E CB 0.189 29.978 29.700 0.149 0.000 0.795 43 E HN 0.833 nan 8.360 nan 0.000 0.504 44 I N 2.885 123.547 120.570 0.153 0.000 2.312 44 I HA 0.098 4.268 4.170 0.000 0.000 0.290 44 I C -0.190 176.030 176.117 0.172 0.000 1.008 44 I CA -0.661 60.706 61.300 0.110 0.000 1.226 44 I CB 1.101 39.166 38.000 0.108 0.000 1.371 44 I HN -0.169 nan 8.210 nan 0.000 0.468 45 D N 7.547 127.994 120.400 0.078 0.000 2.441 45 D HA 0.067 4.707 4.640 0.000 0.000 0.221 45 D C 0.696 176.854 176.300 -0.236 0.000 1.156 45 D CA -0.380 53.578 54.000 -0.071 0.000 0.896 45 D CB 0.893 41.675 40.800 -0.030 0.000 1.028 45 D HN 0.533 nan 8.370 nan 0.000 0.509 46 K N 1.288 121.544 120.400 -0.241 0.000 2.546 46 K HA 0.066 4.387 4.320 0.000 0.000 0.198 46 K C 1.044 177.517 176.600 -0.211 0.000 1.028 46 K CA -0.183 55.976 56.287 -0.213 0.000 1.150 46 K CB 0.462 32.877 32.500 -0.141 0.000 0.876 46 K HN 0.071 nan 8.250 nan 0.000 0.508 47 S N 0.586 116.136 115.700 -0.250 0.000 2.731 47 S HA 0.100 4.570 4.470 0.000 0.000 0.244 47 S C 0.208 174.719 174.600 -0.149 0.000 1.084 47 S CA -0.341 57.738 58.200 -0.201 0.000 0.877 47 S CB 0.173 63.225 63.200 -0.246 0.000 0.798 47 S HN 0.224 nan 8.310 nan 0.000 0.496 48 K N 2.316 122.618 120.400 -0.163 0.000 2.530 48 K HA 0.001 4.321 4.320 0.000 0.000 0.280 48 K C 0.905 177.501 176.600 -0.007 0.000 1.004 48 K CA 0.975 57.211 56.287 -0.085 0.000 1.071 48 K CB 0.633 33.058 32.500 -0.125 0.000 0.876 48 K HN 0.570 nan 8.250 nan 0.000 0.487 49 T N -1.705 112.874 114.554 0.041 0.000 2.985 49 T HA 0.083 4.433 4.350 0.000 0.000 0.254 49 T C 0.741 175.519 174.700 0.131 0.000 1.021 49 T CA -0.353 61.786 62.100 0.065 0.000 0.957 49 T CB -0.232 68.638 68.868 0.004 0.000 1.047 49 T HN 0.671 nan 8.240 nan 0.000 0.511 50 c N 1.433 120.138 118.600 0.175 0.000 2.889 50 c HA 0.941 5.511 4.570 0.000 0.000 0.307 50 c C -0.416 173.852 174.090 0.296 0.000 1.251 50 c CA -1.802 54.624 56.329 0.161 0.000 1.593 50 c CB 0.776 43.312 42.510 0.044 0.000 2.104 50 c HN 0.568 nan 8.230 nan 0.000 0.476 51 Y N 0.950 121.338 120.300 0.146 0.000 2.596 51 Y HA 0.809 5.359 4.550 0.000 0.000 0.326 51 Y C 0.425 176.407 175.900 0.136 0.000 1.167 51 Y CA -0.758 57.447 58.100 0.175 0.000 1.246 51 Y CB 0.388 38.788 38.460 -0.100 0.000 1.347 51 Y HN 0.804 nan 8.280 nan 0.000 0.515 52 E N 0.647 121.083 120.200 0.394 0.000 4.337 52 E HA 0.297 4.647 4.350 0.000 0.000 0.516 52 E C 1.174 177.877 176.600 0.172 0.000 0.822 52 E CA -0.090 56.448 56.400 0.230 0.000 3.237 52 E CB -0.240 29.639 29.700 0.298 0.000 2.124 52 E HN 0.875 nan 8.360 nan 0.000 0.580 53 G N 0.329 109.247 108.800 0.196 0.000 2.624 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 53 G C 1.136 176.195 174.900 0.265 0.000 1.274 53 G CA 0.499 45.704 45.100 0.175 0.000 0.856 53 G HN 0.437 nan 8.290 nan 0.000 0.555 54 N N 0.388 119.193 118.700 0.176 0.000 2.331 54 N HA 0.018 4.758 4.740 0.000 0.000 0.180 54 N C 1.660 177.220 175.510 0.084 0.000 1.019 54 N CA 1.024 54.140 53.050 0.110 0.000 0.881 54 N CB 0.023 38.533 38.487 0.039 0.000 0.972 54 N HN 0.471 nan 8.380 nan 0.000 0.435 55 G N 0.541 109.442 108.800 0.169 0.000 2.143 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 55 G C 0.626 175.541 174.900 0.025 0.000 0.981 55 G CA 0.535 45.710 45.100 0.124 0.000 0.665 55 G HN 0.624 nan 8.290 nan 0.000 0.528 56 H N -0.275 118.687 119.070 -0.179 0.000 2.421 56 H HA 0.037 4.593 4.556 0.000 0.000 0.298 56 H C 1.512 176.586 175.328 -0.424 0.000 1.087 56 H CA 1.517 57.321 56.048 -0.406 0.000 1.330 56 H CB -0.009 29.352 29.762 -0.669 0.000 1.388 56 H HN 0.553 nan 8.280 nan 0.000 0.526 57 F N -0.190 119.833 119.950 0.122 0.000 2.684 57 F HA 0.097 4.624 4.527 0.000 0.000 0.298 57 F C 0.024 175.873 175.800 0.081 0.000 1.120 57 F CA -0.705 57.332 58.000 0.062 0.000 1.332 57 F CB -0.192 38.871 39.000 0.104 0.000 0.986 57 F HN 0.017 nan 8.300 nan 0.000 0.524 58 Y N 2.983 123.342 120.300 0.098 0.000 2.425 58 Y HA 0.403 4.954 4.550 0.000 0.000 0.331 58 Y C 0.375 176.294 175.900 0.031 0.000 1.157 58 Y CA -0.489 57.660 58.100 0.081 0.000 1.372 58 Y CB 0.371 38.867 38.460 0.060 0.000 1.253 58 Y HN -0.005 nan 8.280 nan 0.000 0.536 59 R N 3.042 123.181 120.500 -0.602 0.000 2.947 59 R HA 0.695 5.035 4.340 0.000 0.000 0.253 59 R C -0.140 175.675 176.300 -0.809 0.000 1.208 59 R CA -0.500 55.326 56.100 -0.457 0.000 1.012 59 R CB 0.893 31.100 30.300 -0.155 0.000 1.267 59 R HN 1.032 nan 8.270 nan 0.000 0.473 60 G N 1.089 109.612 108.800 -0.461 0.000 2.760 60 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 60 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 60 G C -0.315 174.285 174.900 -0.501 0.000 1.359 60 G CA 0.267 45.069 45.100 -0.496 0.000 0.861 60 G HN 0.616 nan 8.290 nan 0.000 0.541 61 K N -0.082 120.009 120.400 -0.516 0.000 2.711 61 K HA 0.697 5.017 4.320 0.000 0.000 0.305 61 K C 0.895 177.533 176.600 0.064 0.000 0.974 61 K CA 0.726 56.751 56.287 -0.437 0.000 1.394 61 K CB 0.162 32.334 32.500 -0.546 0.000 1.670 61 K HN 2.658 nan 8.250 nan 0.000 0.748 62 A N 0.167 123.026 122.820 0.066 0.000 1.953 62 A HA -0.063 4.258 4.320 0.000 0.000 0.445 62 A C -0.110 177.588 177.584 0.190 0.000 0.794 62 A CA 0.491 52.601 52.037 0.122 0.000 0.493 62 A CB -1.926 17.145 19.000 0.117 0.000 2.549 62 A HN 0.534 nan 8.150 nan 0.000 0.365 63 S N 0.836 116.647 115.700 0.184 0.000 2.575 63 S HA 0.402 4.872 4.470 0.000 0.000 0.237 63 S C 0.576 175.251 174.600 0.124 0.000 0.975 63 S CA 0.596 58.922 58.200 0.210 0.000 0.960 63 S CB 0.578 63.907 63.200 0.215 0.000 0.822 63 S HN 1.160 nan 8.310 nan 0.000 0.472 64 T N 1.920 116.534 114.554 0.100 0.000 2.930 64 T HA 0.441 4.791 4.350 0.000 0.000 0.290 64 T C -1.369 173.368 174.700 0.061 0.000 1.052 64 T CA -0.519 61.623 62.100 0.071 0.000 1.017 64 T CB 1.561 70.468 68.868 0.065 0.000 1.137 64 T HN -0.024 nan 8.240 nan 0.000 0.511 65 D N 0.681 121.110 120.400 0.049 0.000 2.253 65 D HA 0.359 5.000 4.640 0.000 0.000 0.249 65 D C 1.319 177.643 176.300 0.039 0.000 1.049 65 D CA 0.011 54.036 54.000 0.042 0.000 0.929 65 D CB 1.319 42.140 40.800 0.035 0.000 1.176 65 D HN 0.431 nan 8.370 nan 0.000 0.437 66 T N 1.272 115.845 114.554 0.032 0.000 2.718 66 T HA -0.226 4.124 4.350 0.000 0.000 0.266 66 T C 1.281 175.996 174.700 0.026 0.000 1.033 66 T CA 1.521 63.637 62.100 0.026 0.000 1.151 66 T CB -0.212 68.663 68.868 0.012 0.000 0.853 66 T HN 0.502 nan 8.240 nan 0.000 0.466 67 M N 0.059 119.673 119.600 0.024 0.000 3.076 67 M HA 0.561 5.041 4.480 0.000 0.000 0.296 67 M C 0.533 176.848 176.300 0.025 0.000 1.185 67 M CA -0.604 54.709 55.300 0.022 0.000 0.932 67 M CB 0.021 32.630 32.600 0.016 0.000 1.288 67 M HN 0.068 nan 8.290 nan 0.000 0.536 68 G N 2.221 111.040 108.800 0.031 0.000 2.345 68 G HA2 -0.245 3.715 3.960 0.000 0.000 0.205 68 G HA3 -0.245 3.715 3.960 0.000 0.000 0.205 68 G C -0.690 174.227 174.900 0.028 0.000 0.534 68 G CA -0.026 45.093 45.100 0.031 0.000 0.968 68 G HN 0.810 nan 8.290 nan 0.000 0.330 69 R N 3.036 123.555 120.500 0.031 0.000 2.633 69 R HA 0.408 4.749 4.340 0.000 0.000 0.256 69 R C -2.686 173.632 176.300 0.031 0.000 1.131 69 R CA -1.429 54.688 56.100 0.027 0.000 0.994 69 R CB 2.471 32.785 30.300 0.024 0.000 1.261 69 R HN 0.334 nan 8.270 nan 0.000 0.446 70 P HA 0.086 nan 4.420 nan 0.000 0.271 70 P C -0.287 177.022 177.300 0.015 0.000 1.216 70 P CA -0.273 62.844 63.100 0.028 0.000 0.776 70 P CB 0.660 32.373 31.700 0.020 0.000 0.881 71 c N 2.924 121.533 118.600 0.015 0.000 2.656 71 c HA 0.256 4.826 4.570 0.000 0.000 0.391 71 c C 1.129 175.172 174.090 -0.079 0.000 1.300 71 c CA -0.320 55.989 56.329 -0.033 0.000 2.302 71 c CB -0.621 41.871 42.510 -0.030 0.000 2.655 71 c HN 0.467 nan 8.230 nan 0.000 0.656 72 L N 3.848 124.985 121.223 -0.144 0.000 2.305 72 L HA 0.303 4.643 4.340 0.000 0.000 0.281 72 L C -1.983 174.705 176.870 -0.304 0.000 1.085 72 L CA -1.349 53.392 54.840 -0.165 0.000 0.813 72 L CB 0.626 42.610 42.059 -0.125 0.000 1.157 72 L HN 0.413 nan 8.230 nan 0.000 0.436 73 P HA -0.084 nan 4.420 nan 0.000 0.266 73 P C -0.360 176.817 177.300 -0.205 0.000 1.195 73 P CA 0.091 63.078 63.100 -0.188 0.000 0.768 73 P CB 0.301 31.950 31.700 -0.085 0.000 0.838 74 W N 1.424 122.667 121.300 -0.095 0.000 3.077 74 W HA 0.007 4.667 4.660 0.000 0.000 0.245 74 W C 1.362 177.834 176.519 -0.079 0.000 1.316 74 W CA 0.298 57.611 57.345 -0.054 0.000 1.537 74 W CB -0.749 28.644 29.460 -0.111 0.000 1.131 74 W HN 0.388 nan 8.180 nan 0.000 0.695 75 N N 0.030 118.751 118.700 0.035 0.000 2.197 75 N HA 0.005 4.745 4.740 0.000 0.000 0.228 75 N C 0.086 175.546 175.510 -0.084 0.000 1.212 75 N CA 0.213 53.226 53.050 -0.061 0.000 0.883 75 N CB -0.595 37.889 38.487 -0.004 0.000 1.107 75 N HN -0.072 nan 8.380 nan 0.000 0.519 76 S N -0.379 115.275 115.700 -0.077 0.000 2.562 76 S HA 0.468 4.938 4.470 0.000 0.000 0.281 76 S C 1.645 176.182 174.600 -0.104 0.000 1.333 76 S CA -0.102 58.049 58.200 -0.081 0.000 1.052 76 S CB 1.460 64.608 63.200 -0.086 0.000 0.884 76 S HN 0.382 nan 8.310 nan 0.000 0.506 77 A N 3.689 126.458 122.820 -0.085 0.000 1.944 77 A HA -0.215 4.105 4.320 0.000 0.000 0.222 77 A C 2.319 179.834 177.584 -0.116 0.000 1.237 77 A CA 2.781 54.764 52.037 -0.090 0.000 0.668 77 A CB -2.182 16.781 19.000 -0.062 0.000 0.830 77 A HN 0.931 nan 8.150 nan 0.000 0.471 78 T N -1.069 113.417 114.554 -0.113 0.000 2.708 78 T HA -0.085 4.265 4.350 0.000 0.000 0.266 78 T C 1.827 176.412 174.700 -0.191 0.000 1.037 78 T CA 1.512 63.531 62.100 -0.135 0.000 1.146 78 T CB -0.393 68.404 68.868 -0.118 0.000 0.865 78 T HN 0.166 nan 8.240 nan 0.000 0.435 79 V N 1.463 121.263 119.914 -0.190 0.000 2.667 79 V HA 0.014 4.134 4.120 0.000 0.000 0.252 79 V C 2.257 178.271 176.094 -0.134 0.000 1.065 79 V CA 1.037 63.206 62.300 -0.218 0.000 1.083 79 V CB -0.566 31.180 31.823 -0.128 0.000 0.692 79 V HN 0.468 nan 8.190 nan 0.000 0.468 80 L N -0.178 120.927 121.223 -0.197 0.000 2.549 80 L HA -0.139 4.201 4.340 0.000 0.000 0.230 80 L C 2.125 178.757 176.870 -0.397 0.000 1.162 80 L CA 0.909 55.502 54.840 -0.411 0.000 0.834 80 L CB -0.337 41.483 42.059 -0.398 0.000 0.947 80 L HN 0.399 nan 8.230 nan 0.000 0.452 81 Q N -1.156 118.506 119.800 -0.231 0.000 2.282 81 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 81 Q C 0.638 176.568 176.000 -0.117 0.000 0.878 81 Q CA 0.162 55.866 55.803 -0.165 0.000 0.944 81 Q CB 0.587 29.248 28.738 -0.128 0.000 1.100 81 Q HN 0.440 nan 8.270 nan 0.000 0.509 82 Q N -0.150 119.572 119.800 -0.130 0.000 2.272 82 Q HA 0.185 4.525 4.340 0.000 0.000 0.192 82 Q C 1.280 177.344 176.000 0.107 0.000 1.059 82 Q CA 0.125 55.879 55.803 -0.081 0.000 1.084 82 Q CB 0.375 28.881 28.738 -0.387 0.000 1.139 82 Q HN -0.034 nan 8.270 nan 0.000 0.593 83 T N -0.302 114.337 114.554 0.143 0.000 2.857 83 T HA -0.034 4.317 4.350 0.000 0.000 0.266 83 T C -0.090 174.551 174.700 -0.097 0.000 1.048 83 T CA 1.269 63.361 62.100 -0.014 0.000 1.139 83 T CB -0.059 68.717 68.868 -0.153 0.000 0.874 83 T HN 0.298 nan 8.240 nan 0.000 0.455 84 Y N 2.787 123.371 120.300 0.474 0.000 2.334 84 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 84 Y C 0.634 176.865 175.900 0.551 0.000 0.960 84 Y CA -1.196 57.154 58.100 0.416 0.000 1.164 84 Y CB 0.731 39.527 38.460 0.559 0.000 1.155 84 Y HN 0.281 nan 8.280 nan 0.000 0.478 85 H N -0.246 119.078 119.070 0.423 0.000 2.942 85 H HA 0.663 5.219 4.556 0.000 0.000 0.316 85 H C -0.287 175.147 175.328 0.177 0.000 1.323 85 H CA -0.740 55.501 56.048 0.320 0.000 1.144 85 H CB 1.446 31.274 29.762 0.111 0.000 1.866 85 H HN 0.527 nan 8.280 nan 0.000 0.545 86 A N -0.212 122.761 122.820 0.255 0.000 2.072 86 A HA -0.031 4.289 4.320 0.000 0.000 0.216 86 A C 1.180 178.933 177.584 0.282 0.000 1.156 86 A CA 0.622 52.752 52.037 0.155 0.000 0.701 86 A CB -1.125 17.948 19.000 0.122 0.000 0.816 86 A HN 0.764 nan 8.150 nan 0.000 0.458 87 H N 0.218 119.475 119.070 0.310 0.000 2.543 87 H HA 0.062 4.618 4.556 0.000 0.000 0.269 87 H C 0.356 175.785 175.328 0.169 0.000 1.005 87 H CA -0.388 55.802 56.048 0.237 0.000 1.146 87 H CB 0.001 29.898 29.762 0.224 0.000 1.353 87 H HN 0.560 nan 8.280 nan 0.000 0.595 88 R N 0.894 121.449 120.500 0.091 0.000 2.641 88 R HA 0.098 4.439 4.340 0.000 0.000 0.269 88 R C 1.237 177.553 176.300 0.026 0.000 1.074 88 R CA 0.378 56.475 56.100 -0.006 0.000 1.133 88 R CB 0.474 30.662 30.300 -0.188 0.000 1.029 88 R HN 0.025 nan 8.270 nan 0.000 0.488 89 S N 0.209 115.926 115.700 0.027 0.000 2.419 89 S HA -0.183 4.287 4.470 0.000 0.000 0.235 89 S C 0.817 175.420 174.600 0.004 0.000 1.019 89 S CA 1.204 59.416 58.200 0.020 0.000 0.982 89 S CB -0.406 62.807 63.200 0.021 0.000 0.789 89 S HN 0.875 nan 8.310 nan 0.000 0.490 90 D N 0.757 121.156 120.400 -0.001 0.000 2.427 90 D HA 0.437 5.077 4.640 0.000 0.000 0.224 90 D C 1.467 177.753 176.300 -0.023 0.000 1.157 90 D CA 0.428 54.427 54.000 -0.003 0.000 0.828 90 D CB 0.184 40.996 40.800 0.019 0.000 0.974 90 D HN 0.413 nan 8.370 nan 0.000 0.498 91 A N 1.113 123.914 122.820 -0.032 0.000 1.873 91 A HA -0.209 4.111 4.320 0.000 0.000 0.218 91 A C 2.068 179.615 177.584 -0.060 0.000 1.193 91 A CA 1.135 53.140 52.037 -0.054 0.000 0.629 91 A CB -0.714 18.279 19.000 -0.013 0.000 0.826 91 A HN 0.310 nan 8.150 nan 0.000 0.447 92 L N -0.560 120.634 121.223 -0.049 0.000 2.012 92 L HA -0.209 4.131 4.340 0.000 0.000 0.210 92 L C 2.506 179.349 176.870 -0.045 0.000 1.073 92 L CA 2.500 57.305 54.840 -0.058 0.000 0.748 92 L CB -0.955 41.025 42.059 -0.131 0.000 0.891 92 L HN 0.433 nan 8.230 nan 0.000 0.431 93 Q N -1.294 118.485 119.800 -0.035 0.000 2.226 93 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 93 Q C 1.705 177.698 176.000 -0.011 0.000 0.975 93 Q CA 1.205 57.007 55.803 -0.001 0.000 0.866 93 Q CB -0.260 28.492 28.738 0.024 0.000 0.915 93 Q HN 0.335 nan 8.270 nan 0.000 0.440 94 L N -1.724 119.454 121.223 -0.075 0.000 2.640 94 L HA 0.315 4.656 4.340 0.000 0.000 0.230 94 L C 1.083 177.808 176.870 -0.243 0.000 1.123 94 L CA 0.910 55.642 54.840 -0.181 0.000 0.900 94 L CB -0.030 41.916 42.059 -0.188 0.000 1.146 94 L HN 0.306 nan 8.230 nan 0.000 0.484 95 G N 0.025 108.737 108.800 -0.145 0.000 2.153 95 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 95 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 95 G C 0.286 175.097 174.900 -0.149 0.000 0.994 95 G CA 0.105 45.146 45.100 -0.098 0.000 0.698 95 G HN 0.259 nan 8.290 nan 0.000 0.521 96 L N 0.775 121.824 121.223 -0.290 0.000 2.278 96 L HA 0.641 4.981 4.340 0.000 0.000 0.287 96 L C 1.077 177.779 176.870 -0.280 0.000 1.072 96 L CA 0.252 54.797 54.840 -0.492 0.000 0.819 96 L CB 0.947 42.738 42.059 -0.447 0.000 1.176 96 L HN 0.304 nan 8.230 nan 0.000 0.435 97 G N 2.554 111.048 108.800 -0.510 0.000 2.870 97 G HA2 0.353 4.313 3.960 0.000 0.000 0.299 97 G HA3 0.353 4.313 3.960 0.000 0.000 0.299 97 G C -0.944 173.706 174.900 -0.418 0.000 1.324 97 G CA -0.684 44.213 45.100 -0.338 0.000 0.808 97 G HN 0.381 nan 8.290 nan 0.000 0.535 98 K N 2.155 122.466 120.400 -0.148 0.000 2.307 98 K HA 0.235 4.556 4.320 0.000 0.000 0.240 98 K C -0.354 176.219 176.600 -0.045 0.000 1.214 98 K CA -0.035 56.216 56.287 -0.059 0.000 1.149 98 K CB -0.553 31.966 32.500 0.032 0.000 1.668 98 K HN 0.749 nan 8.250 nan 0.000 0.314 99 H N -0.866 118.175 119.070 -0.047 0.000 2.917 99 H HA 0.152 4.708 4.556 0.000 0.000 0.299 99 H C -0.987 174.237 175.328 -0.173 0.000 1.418 99 H CA -0.964 54.897 56.048 -0.312 0.000 1.138 99 H CB 0.671 29.965 29.762 -0.779 0.000 1.830 99 H HN 0.164 nan 8.280 nan 0.000 0.514 100 N N -0.204 118.434 118.700 -0.102 0.000 2.480 100 N HA 0.096 4.836 4.740 0.000 0.000 0.281 100 N C -1.377 174.306 175.510 0.288 0.000 1.381 100 N CA -0.437 52.642 53.050 0.048 0.000 0.903 100 N CB -0.373 38.098 38.487 -0.026 0.000 1.274 100 N HN 0.297 nan 8.380 nan 0.000 0.505 101 Y N 0.436 121.080 120.300 0.573 0.000 2.309 101 Y HA 0.300 4.850 4.550 0.000 0.000 0.327 101 Y C 1.159 177.331 175.900 0.453 0.000 1.172 101 Y CA -2.150 56.162 58.100 0.352 0.000 1.280 101 Y CB 0.329 38.826 38.460 0.062 0.000 1.234 101 Y HN 0.109 nan 8.280 nan 0.000 0.512 102 c N 5.283 124.139 118.600 0.427 0.000 2.653 102 c HA 0.475 5.045 4.570 0.000 0.000 0.421 102 c C 0.836 175.013 174.090 0.144 0.000 1.334 102 c CA -0.859 55.613 56.329 0.238 0.000 1.885 102 c CB -0.704 41.842 42.510 0.060 0.000 2.645 102 c HN 0.723 nan 8.230 nan 0.000 0.601 103 R N 1.761 122.187 120.500 -0.124 0.000 3.176 103 R HA 0.480 4.820 4.340 0.000 0.000 0.247 103 R C -0.756 175.181 176.300 -0.604 0.000 1.382 103 R CA -0.787 55.111 56.100 -0.337 0.000 1.040 103 R CB 0.594 30.547 30.300 -0.578 0.000 1.426 103 R HN 0.619 nan 8.270 nan 0.000 0.485 104 N N 0.618 118.971 118.700 -0.578 0.000 2.658 104 N HA 0.137 4.877 4.740 0.000 0.000 0.238 104 N C -2.243 173.060 175.510 -0.344 0.000 1.495 104 N CA -0.764 52.046 53.050 -0.400 0.000 0.883 104 N CB 0.558 38.945 38.487 -0.166 0.000 1.463 104 N HN 0.139 nan 8.380 nan 0.000 0.531 105 P HA -0.048 nan 4.420 nan 0.000 0.219 105 P C -0.276 176.937 177.300 -0.146 0.000 1.150 105 P CA 1.095 63.921 63.100 -0.457 0.000 0.814 105 P CB 0.072 31.386 31.700 -0.643 0.000 0.787 106 D N -0.014 120.298 120.400 -0.146 0.000 2.225 106 D HA 0.064 4.704 4.640 0.000 0.000 0.249 106 D C -0.154 176.225 176.300 0.130 0.000 1.052 106 D CA -0.779 53.278 54.000 0.094 0.000 0.909 106 D CB 0.187 41.093 40.800 0.177 0.000 1.186 106 D HN -0.154 nan 8.370 nan 0.000 0.431 107 N N 1.944 120.705 118.700 0.102 0.000 2.415 107 N HA 0.130 4.870 4.740 0.000 0.000 0.250 107 N C 0.066 175.602 175.510 0.044 0.000 1.127 107 N CA -0.031 53.057 53.050 0.063 0.000 0.945 107 N CB 0.832 39.308 38.487 -0.018 0.000 1.196 107 N HN 0.270 nan 8.380 nan 0.000 0.499 108 R N 1.109 121.644 120.500 0.059 0.000 2.944 108 R HA 0.382 4.722 4.340 0.000 0.000 0.233 108 R C 1.079 177.385 176.300 0.010 0.000 1.346 108 R CA -0.836 55.275 56.100 0.018 0.000 1.082 108 R CB 1.006 31.304 30.300 -0.003 0.000 1.434 108 R HN 0.205 nan 8.270 nan 0.000 0.510 109 R N 0.475 120.968 120.500 -0.012 0.000 2.070 109 R HA -0.005 4.335 4.340 0.000 0.000 0.233 109 R C 0.495 176.767 176.300 -0.046 0.000 1.137 109 R CA 1.787 57.881 56.100 -0.011 0.000 0.945 109 R CB 0.128 30.420 30.300 -0.013 0.000 0.845 109 R HN 0.352 nan 8.270 nan 0.000 0.430 110 R N -0.645 119.793 120.500 -0.103 0.000 2.888 110 R HA 0.409 4.749 4.340 0.000 0.000 0.264 110 R C -2.536 173.636 176.300 -0.214 0.000 1.045 110 R CA -2.189 53.716 56.100 -0.324 0.000 0.962 110 R CB 0.925 31.017 30.300 -0.347 0.000 1.210 110 R HN -0.011 nan 8.270 nan 0.000 0.479 111 P HA 0.034 nan 4.420 nan 0.000 0.271 111 P C -0.628 176.657 177.300 -0.026 0.000 1.244 111 P CA 0.159 63.107 63.100 -0.253 0.000 0.793 111 P CB 0.548 31.986 31.700 -0.437 0.000 0.984 112 W N -1.143 120.091 121.300 -0.109 0.000 2.926 112 W HA 0.488 5.148 4.660 0.000 0.000 0.361 112 W C -1.801 174.734 176.519 0.027 0.000 1.195 112 W CA -0.874 56.428 57.345 -0.072 0.000 1.177 112 W CB 0.228 29.619 29.460 -0.115 0.000 1.453 112 W HN 0.766 nan 8.180 nan 0.000 0.571 113 c N -0.918 117.892 118.600 0.350 0.000 3.336 113 c HA 0.757 5.327 4.570 0.000 0.000 0.339 113 c C -1.251 172.884 174.090 0.074 0.000 1.468 113 c CA -0.929 55.416 56.329 0.027 0.000 1.287 113 c CB 1.195 43.652 42.510 -0.089 0.000 1.682 113 c HN 0.612 nan 8.230 nan 0.000 0.451 114 Y N 0.692 120.960 120.300 -0.053 0.000 2.336 114 Y HA 0.611 5.161 4.550 0.000 0.000 0.335 114 Y C 0.453 176.309 175.900 -0.074 0.000 1.046 114 Y CA -0.251 57.840 58.100 -0.015 0.000 1.198 114 Y CB 1.170 39.572 38.460 -0.098 0.000 1.182 114 Y HN 0.585 nan 8.280 nan 0.000 0.502 115 V N 3.573 123.569 119.914 0.136 0.000 2.588 115 V HA 0.260 4.380 4.120 0.000 0.000 0.304 115 V C -0.504 175.622 176.094 0.052 0.000 1.042 115 V CA -1.202 61.135 62.300 0.061 0.000 0.877 115 V CB 1.798 33.647 31.823 0.044 0.000 0.996 115 V HN 0.568 nan 8.190 nan 0.000 0.425 116 Q N 3.273 123.086 119.800 0.023 0.000 2.286 116 Q HA 0.367 4.708 4.340 0.000 0.000 0.267 116 Q C -0.366 175.640 176.000 0.010 0.000 1.028 116 Q CA 0.054 55.863 55.803 0.009 0.000 0.901 116 Q CB 1.289 30.023 28.738 -0.006 0.000 1.183 116 Q HN 0.823 nan 8.270 nan 0.000 0.392 117 V N 3.167 123.087 119.914 0.010 0.000 2.260 117 V HA 0.848 4.969 4.120 0.000 0.000 0.263 117 V C 0.535 176.630 176.094 0.002 0.000 1.036 117 V CA 0.327 62.631 62.300 0.007 0.000 0.874 117 V CB -0.031 31.798 31.823 0.010 0.000 1.116 117 V HN 0.956 nan 8.190 nan 0.000 0.454 118 G N 3.613 112.412 108.800 -0.001 0.000 2.552 118 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 118 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 118 G C 0.415 175.310 174.900 -0.007 0.000 1.174 118 G CA 0.228 45.326 45.100 -0.004 0.000 0.955 118 G HN 0.818 nan 8.290 nan 0.000 0.546 119 L N 0.845 122.063 121.223 -0.008 0.000 2.376 119 L HA 0.226 4.566 4.340 0.000 0.000 0.219 119 L C 1.220 178.081 176.870 -0.015 0.000 1.133 119 L CA 1.131 55.964 54.840 -0.012 0.000 0.816 119 L CB -0.279 41.773 42.059 -0.011 0.000 0.933 119 L HN 0.287 nan 8.230 nan 0.000 0.449 120 K N -0.029 120.364 120.400 -0.010 0.000 2.422 120 K HA 0.376 4.696 4.320 0.000 0.000 0.251 120 K C -2.562 174.037 176.600 -0.002 0.000 0.933 120 K CA -1.908 54.373 56.287 -0.011 0.000 0.798 120 K CB 2.251 34.747 32.500 -0.007 0.000 1.238 120 K HN -0.308 nan 8.250 nan 0.000 0.428 121 P HA 0.207 nan 4.420 nan 0.000 0.276 121 P C -1.168 176.183 177.300 0.085 0.000 1.230 121 P CA -0.435 62.678 63.100 0.021 0.000 0.776 121 P CB 0.836 32.501 31.700 -0.058 0.000 0.888 122 L N 3.675 124.980 121.223 0.137 0.000 2.409 122 L HA 0.358 4.698 4.340 0.000 0.000 0.262 122 L C -0.215 176.734 176.870 0.132 0.000 0.992 122 L CA -1.072 53.843 54.840 0.125 0.000 0.817 122 L CB 2.354 44.442 42.059 0.048 0.000 1.350 122 L HN 0.252 nan 8.230 nan 0.000 0.411 123 V N 1.107 121.035 119.914 0.022 0.000 2.715 123 V HA 0.618 4.738 4.120 0.000 0.000 0.299 123 V C -0.688 175.353 176.094 -0.087 0.000 1.054 123 V CA -0.200 62.005 62.300 -0.158 0.000 1.077 123 V CB 1.100 32.581 31.823 -0.570 0.000 0.972 123 V HN 0.773 nan 8.190 nan 0.000 0.484 124 Q N 2.341 122.141 119.800 -0.000 0.000 2.281 124 Q HA 0.368 4.709 4.340 0.000 0.000 0.263 124 Q C -0.714 175.340 176.000 0.089 0.000 0.989 124 Q CA -0.397 55.423 55.803 0.029 0.000 0.852 124 Q CB 2.109 30.872 28.738 0.043 0.000 1.337 124 Q HN 1.069 nan 8.270 nan 0.000 0.418 125 E N 0.783 121.007 120.200 0.040 0.000 2.481 125 E HA -0.013 4.337 4.350 0.000 0.000 0.263 125 E C -0.511 176.113 176.600 0.040 0.000 0.992 125 E CA 0.219 56.644 56.400 0.042 0.000 0.938 125 E CB 0.671 30.367 29.700 -0.006 0.000 0.933 125 E HN 0.563 nan 8.360 nan 0.000 0.453 126 c N 5.180 123.789 118.600 0.016 0.000 2.401 126 c HA 0.200 4.770 4.570 0.000 0.000 0.365 126 c C 1.689 175.779 174.090 0.000 0.000 1.250 126 c CA -0.546 55.785 56.329 0.003 0.000 2.131 126 c CB 0.180 42.663 42.510 -0.045 0.000 2.445 126 c HN 1.109 nan 8.230 nan 0.000 0.550 127 M N 4.973 124.596 119.600 0.038 0.000 2.108 127 M HA -0.040 4.441 4.480 0.000 0.000 0.261 127 M C 1.014 177.397 176.300 0.139 0.000 1.066 127 M CA 1.484 56.831 55.300 0.079 0.000 1.107 127 M CB -0.416 32.238 32.600 0.090 0.000 1.356 127 M HN 0.632 nan 8.290 nan 0.000 0.406 128 V N 2.866 122.841 119.914 0.102 0.000 2.800 128 V HA -0.232 3.888 4.120 0.000 0.000 0.299 128 V C 0.258 176.520 176.094 0.281 0.000 1.151 128 V CA 0.542 62.928 62.300 0.142 0.000 1.297 128 V CB -0.539 31.258 31.823 -0.043 0.000 0.835 128 V HN 0.430 nan 8.190 nan 0.000 0.484 129 H N 4.110 123.246 119.070 0.109 0.000 2.603 129 H HA 0.192 4.748 4.556 0.000 0.000 0.370 129 H C -0.129 175.209 175.328 0.016 0.000 1.225 129 H CA -0.119 55.986 56.048 0.096 0.000 1.410 129 H CB 1.111 30.889 29.762 0.027 0.000 1.495 129 H HN 0.868 nan 8.280 nan 0.000 0.602 130 D N 0.018 120.372 120.400 -0.076 0.000 2.313 130 D HA 0.017 4.657 4.640 0.000 0.000 0.247 130 D C -0.618 175.501 176.300 -0.301 0.000 1.094 130 D CA -0.390 53.234 54.000 -0.626 0.000 0.925 130 D CB 0.797 41.318 40.800 -0.465 0.000 1.188 130 D HN 0.328 nan 8.370 nan 0.000 0.430 131 c N 3.647 122.040 118.600 -0.345 0.000 2.615 131 c HA 0.770 5.341 4.570 0.000 0.000 0.503 131 c C 0.111 174.137 174.090 -0.106 0.000 1.039 131 c CA 0.242 56.480 56.329 -0.151 0.000 1.226 131 c CB -2.692 39.754 42.510 -0.106 0.000 1.447 131 c HN 0.558 nan 8.230 nan 0.000 0.572 132 A N 0.000 122.774 122.820 -0.077 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 132 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486