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 1mmo_1_G DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAHVN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.847 176.870 -0.038 0.000 1.165 4 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 4 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 5 G N -0.905 107.861 108.800 -0.057 0.000 2.308 5 G HA2 0.015 nan 3.960 nan 0.000 0.288 5 G HA3 0.015 nan 3.960 nan 0.000 0.288 5 G C -2.378 172.448 174.900 -0.122 0.000 1.722 5 G CA -0.401 44.653 45.100 -0.076 0.000 0.924 5 G HN -0.173 8.081 8.290 -0.061 0.000 0.732 6 I N 0.494 120.959 120.570 -0.174 0.000 2.696 6 I HA -0.098 nan 4.170 nan 0.000 0.284 6 I C 0.561 176.475 176.117 -0.339 0.000 1.129 6 I CA 0.850 61.964 61.300 -0.309 0.000 1.410 6 I CB 0.775 38.515 38.000 -0.433 0.000 1.399 6 I HN 0.171 8.291 8.210 -0.151 0.000 0.579 7 H N 0.363 119.307 119.070 -0.211 0.000 4.807 7 H HA -0.383 nan 4.556 nan 0.000 0.103 7 H C -0.562 174.561 175.328 -0.342 0.000 0.622 7 H CA 1.946 57.817 56.048 -0.295 0.000 1.203 7 H CB -0.722 28.935 29.762 -0.174 0.000 0.637 7 H HN 0.615 8.715 8.280 -0.299 0.000 0.601 8 S N 0.043 115.656 115.700 -0.145 0.000 2.677 8 S HA 0.129 nan 4.470 nan 0.000 0.283 8 S C -1.823 172.704 174.600 -0.122 0.000 1.159 8 S CA 0.029 58.134 58.200 -0.159 0.000 1.001 8 S CB 1.549 64.702 63.200 -0.079 0.000 1.032 8 S HN -0.346 7.835 8.310 -0.111 0.063 0.487 9 N N 4.090 122.718 118.700 -0.119 0.000 3.116 9 N HA 0.134 nan 4.740 nan 0.000 0.244 9 N C -0.822 174.675 175.510 -0.022 0.000 1.485 9 N CA -0.687 52.327 53.050 -0.061 0.000 0.884 9 N CB 1.214 39.664 38.487 -0.062 0.000 1.415 9 N HN -0.448 7.840 8.380 -0.153 0.000 0.524 10 D N -1.065 119.340 120.400 0.007 0.000 2.178 10 D HA -0.204 nan 4.640 nan 0.000 0.201 10 D C 1.757 178.105 176.300 0.080 0.000 0.980 10 D CA 3.500 57.522 54.000 0.037 0.000 0.842 10 D CB -0.395 40.426 40.800 0.034 0.000 0.948 10 D HN 0.543 8.914 8.370 0.002 0.000 0.472 11 T N 2.800 117.411 114.554 0.095 0.000 2.708 11 T HA -0.227 nan 4.350 nan 0.000 0.266 11 T C 2.124 176.994 174.700 0.283 0.000 1.037 11 T CA 4.292 66.507 62.100 0.193 0.000 1.146 11 T CB -0.423 68.539 68.868 0.157 0.000 0.865 11 T HN 0.026 8.371 8.240 0.058 -0.070 0.435 12 R N 0.814 121.404 120.500 0.149 0.000 2.081 12 R HA -0.393 nan 4.340 nan 0.000 0.235 12 R C 2.058 178.515 176.300 0.261 0.000 1.131 12 R CA 3.800 60.008 56.100 0.182 0.000 0.960 12 R CB -0.164 30.009 30.300 -0.212 0.000 0.856 12 R HN 0.168 8.861 8.270 0.048 -0.394 0.436 13 D N -0.490 119.998 120.400 0.146 0.000 2.123 13 D HA -0.268 nan 4.640 nan 0.000 0.196 13 D C 2.085 178.477 176.300 0.154 0.000 0.992 13 D CA 3.223 57.306 54.000 0.138 0.000 0.833 13 D CB -0.628 40.218 40.800 0.076 0.000 0.954 13 D HN -0.438 7.979 8.370 0.079 0.000 0.455 14 A N -0.570 122.341 122.820 0.152 0.000 1.902 14 A HA -0.210 nan 4.320 nan 0.000 0.217 14 A C 2.121 179.746 177.584 0.068 0.000 1.181 14 A CA 2.902 54.983 52.037 0.073 0.000 0.623 14 A CB -0.597 18.416 19.000 0.022 0.000 0.818 14 A HN -0.104 8.143 8.150 0.160 0.000 0.443 15 W N -2.530 118.833 121.300 0.104 0.000 2.436 15 W HA -0.310 nan 4.660 nan 0.000 0.284 15 W C 2.029 178.591 176.519 0.072 0.000 1.225 15 W CA 4.351 61.754 57.345 0.097 0.000 1.271 15 W CB 0.071 29.600 29.460 0.115 0.000 1.114 15 W HN -0.492 8.002 8.180 0.524 0.000 0.559 16 V N 0.186 120.291 119.914 0.319 0.000 2.287 16 V HA -0.680 nan 4.120 nan 0.000 0.248 16 V C 1.779 177.933 176.094 0.100 0.000 1.053 16 V CA 5.012 67.424 62.300 0.188 0.000 1.027 16 V CB -1.023 30.923 31.823 0.205 0.000 0.646 16 V HN 0.301 8.714 8.190 0.371 0.000 0.447 17 N N -1.870 116.892 118.700 0.103 0.000 2.166 17 N HA -0.300 nan 4.740 nan 0.000 0.186 17 N C 1.544 177.129 175.510 0.125 0.000 1.019 17 N CA 3.299 56.399 53.050 0.084 0.000 0.856 17 N CB 0.033 38.577 38.487 0.095 0.000 0.993 17 N HN -0.192 8.266 8.380 0.129 0.000 0.426 18 K N -2.066 118.390 120.400 0.092 0.000 2.262 18 K HA -0.095 nan 4.320 nan 0.000 0.200 18 K C 1.847 178.509 176.600 0.104 0.000 1.049 18 K CA 2.212 58.564 56.287 0.109 0.000 0.979 18 K CB -0.255 32.192 32.500 -0.088 0.000 0.773 18 K HN -0.667 7.522 8.250 0.058 0.096 0.474 19 I N -0.448 120.175 120.570 0.088 0.000 2.226 19 I HA -0.331 nan 4.170 nan 0.000 0.245 19 I C 0.749 176.844 176.117 -0.036 0.000 1.100 19 I CA 2.617 63.945 61.300 0.047 0.000 1.374 19 I CB 0.148 38.169 38.000 0.034 0.000 1.057 19 I HN -0.045 8.236 8.210 0.118 0.000 0.413 20 A N -1.511 121.241 122.820 -0.113 0.000 2.483 20 A HA -0.178 nan 4.320 nan 0.000 0.238 20 A C -1.373 175.938 177.584 -0.456 0.000 1.070 20 A CA 1.845 53.711 52.037 -0.285 0.000 0.770 20 A CB 0.137 18.921 19.000 -0.361 0.000 1.008 20 A HN -0.198 7.910 8.150 -0.069 0.000 0.497 21 H N -5.948 113.119 119.070 -0.005 0.000 4.569 21 H HA -0.276 nan 4.556 nan 0.000 0.098 21 H C -0.862 174.463 175.328 -0.005 0.000 0.607 21 H CA 1.703 57.747 56.048 -0.006 0.000 1.120 21 H CB -1.426 28.330 29.762 -0.010 0.000 0.469 21 H HN -0.004 8.112 8.280 -0.273 0.000 0.727 22 V N -2.867 117.083 119.914 0.059 0.000 2.421 22 V HA -0.035 nan 4.120 nan 0.000 0.271 22 V C -0.570 175.531 176.094 0.012 0.000 1.031 22 V CA 0.420 62.745 62.300 0.041 0.000 1.032 22 V CB -1.199 30.640 31.823 0.026 0.000 1.009 22 V HN -0.430 7.714 8.190 0.023 0.060 0.477 23 N N 3.757 122.471 118.700 0.022 0.000 2.282 23 N HA 0.046 nan 4.740 nan 0.000 0.185 23 N C -1.031 174.481 175.510 0.003 0.000 1.099 23 N CA 0.744 53.800 53.050 0.011 0.000 0.878 23 N CB 1.377 39.879 38.487 0.025 0.000 0.993 23 N HN 0.210 8.613 8.380 0.037 0.000 0.481 24 T N -4.622 109.934 114.554 0.004 0.000 2.916 24 T HA 0.199 nan 4.350 nan 0.000 0.292 24 T C 0.089 174.778 174.700 -0.019 0.000 1.055 24 T CA -1.679 60.420 62.100 -0.000 0.000 1.009 24 T CB 3.090 71.968 68.868 0.017 0.000 1.118 24 T HN -0.772 7.473 8.240 0.009 0.000 0.497 25 L N 1.870 123.070 121.223 -0.037 0.000 1.976 25 L HA -0.181 nan 4.340 nan 0.000 0.209 25 L C 1.346 178.175 176.870 -0.067 0.000 1.071 25 L CA 3.641 58.430 54.840 -0.086 0.000 0.746 25 L CB -0.767 41.216 42.059 -0.126 0.000 0.890 25 L HN 0.563 8.777 8.230 -0.027 0.000 0.432 26 E N -2.037 118.158 120.200 -0.009 0.000 2.171 26 E HA -0.352 nan 4.350 nan 0.000 0.197 26 E C 2.617 179.261 176.600 0.074 0.000 0.997 26 E CA 3.615 60.046 56.400 0.051 0.000 0.810 26 E CB -0.776 28.981 29.700 0.094 0.000 0.738 26 E HN 0.434 8.799 8.360 0.008 0.000 0.467 27 K N -0.809 119.621 120.400 0.049 0.000 2.044 27 K HA -0.154 nan 4.320 nan 0.000 0.204 27 K C 1.881 178.512 176.600 0.051 0.000 1.049 27 K CA 2.670 58.993 56.287 0.060 0.000 0.945 27 K CB -0.222 32.307 32.500 0.047 0.000 0.724 27 K HN -0.732 7.522 8.250 0.032 0.016 0.440 28 A N -0.938 121.889 122.820 0.011 0.000 1.908 28 A HA -0.239 nan 4.320 nan 0.000 0.218 28 A C 1.972 179.548 177.584 -0.014 0.000 1.181 28 A CA 3.057 55.089 52.037 -0.008 0.000 0.627 28 A CB -0.850 18.119 19.000 -0.052 0.000 0.818 28 A HN -0.280 7.868 8.150 -0.003 0.000 0.445 29 A N -2.978 119.810 122.820 -0.052 0.000 1.970 29 A HA -0.204 nan 4.320 nan 0.000 0.216 29 A C 2.119 179.802 177.584 0.166 0.000 1.170 29 A CA 2.764 54.742 52.037 -0.098 0.000 0.645 29 A CB -0.699 18.013 19.000 -0.481 0.000 0.816 29 A HN 0.463 8.561 8.150 -0.062 0.015 0.447 30 E N -0.431 119.912 120.200 0.237 0.000 2.051 30 E HA -0.431 nan 4.350 nan 0.000 0.192 30 E C 2.166 178.874 176.600 0.181 0.000 0.991 30 E CA 3.069 59.620 56.400 0.252 0.000 0.799 30 E CB -0.180 29.625 29.700 0.175 0.000 0.748 30 E HN -0.625 7.757 8.360 0.170 0.080 0.449 31 M N 0.286 119.978 119.600 0.152 0.000 2.117 31 M HA -0.342 nan 4.480 nan 0.000 0.262 31 M C 2.076 178.498 176.300 0.204 0.000 1.065 31 M CA 3.805 59.215 55.300 0.184 0.000 1.114 31 M CB 0.181 32.884 32.600 0.172 0.000 1.361 31 M HN -0.137 8.229 8.290 0.127 0.000 0.408 32 L N -0.698 120.601 121.223 0.126 0.000 2.046 32 L HA -0.388 nan 4.340 nan 0.000 0.208 32 L C 1.403 178.366 176.870 0.154 0.000 1.077 32 L CA 3.334 58.233 54.840 0.098 0.000 0.747 32 L CB -0.624 41.433 42.059 -0.004 0.000 0.896 32 L HN -0.029 8.252 8.230 0.086 0.000 0.432 33 K N -1.513 118.980 120.400 0.155 0.000 2.026 33 K HA -0.487 nan 4.320 nan 0.000 0.208 33 K C 2.047 178.708 176.600 0.101 0.000 1.048 33 K CA 3.516 59.875 56.287 0.120 0.000 0.929 33 K CB -0.213 32.372 32.500 0.142 0.000 0.713 33 K HN -0.238 8.122 8.250 0.183 0.000 0.439 34 Q N -0.931 118.944 119.800 0.125 0.000 2.084 34 Q HA -0.294 nan 4.340 nan 0.000 0.202 34 Q C 2.189 178.257 176.000 0.112 0.000 0.978 34 Q CA 2.493 58.353 55.803 0.096 0.000 0.844 34 Q CB -0.566 28.242 28.738 0.118 0.000 0.898 34 Q HN -0.278 8.082 8.270 0.151 0.000 0.426 35 F N 0.381 120.379 119.950 0.080 0.000 2.161 35 F HA -0.387 nan 4.527 nan 0.000 0.300 35 F C 1.629 177.453 175.800 0.039 0.000 1.089 35 F CA 3.678 61.745 58.000 0.112 0.000 1.282 35 F CB 0.216 39.275 39.000 0.098 0.000 1.010 35 F HN 0.145 8.661 8.300 0.359 0.000 0.485 36 R N -2.307 118.295 120.500 0.169 0.000 2.153 36 R HA -0.288 nan 4.340 nan 0.000 0.218 36 R C 2.554 178.821 176.300 -0.054 0.000 1.072 36 R CA 2.710 58.855 56.100 0.074 0.000 0.990 36 R CB -0.097 30.262 30.300 0.099 0.000 0.889 36 R HN -0.459 7.837 8.270 0.211 0.100 0.452 37 M N 0.215 119.775 119.600 -0.067 0.000 2.132 37 M HA -0.369 nan 4.480 nan 0.000 0.263 37 M C 2.030 178.199 176.300 -0.218 0.000 1.065 37 M CA 4.150 59.389 55.300 -0.101 0.000 1.122 37 M CB 0.035 32.592 32.600 -0.071 0.000 1.365 37 M HN -0.368 7.907 8.290 -0.025 0.000 0.411 38 D N -1.580 118.601 120.400 -0.364 0.000 2.183 38 D HA -0.184 nan 4.640 nan 0.000 0.203 38 D C 1.638 177.370 176.300 -0.946 0.000 0.969 38 D CA 3.360 56.960 54.000 -0.667 0.000 0.842 38 D CB 0.083 40.321 40.800 -0.937 0.000 0.957 38 D HN -0.034 8.165 8.370 -0.285 0.000 0.484 39 H N -6.089 112.662 119.070 -0.533 0.000 3.230 39 H HA 0.338 nan 4.556 nan 0.000 0.259 39 H C -1.035 173.750 175.328 -0.905 0.000 1.195 39 H CA -0.561 55.050 56.048 -0.727 0.000 1.112 39 H CB 2.047 31.240 29.762 -0.948 0.000 1.638 39 H HN -0.561 7.347 8.280 -0.620 0.000 0.624 40 T N 0.129 114.374 114.554 -0.514 0.000 2.893 40 T HA 0.260 nan 4.350 nan 0.000 0.291 40 T C -1.154 173.388 174.700 -0.263 0.000 1.028 40 T CA -0.289 61.582 62.100 -0.383 0.000 0.995 40 T CB 1.639 70.468 68.868 -0.065 0.000 1.051 40 T HN -0.693 7.304 8.240 -0.404 0.000 0.470 41 T N 0.550 114.983 114.554 -0.201 0.000 0.541 41 T HA -0.132 nan 4.350 nan 0.000 0.774 41 T C -0.695 173.855 174.700 -0.251 0.000 0.992 41 T CA -0.055 61.949 62.100 -0.161 0.000 4.077 41 T CB -1.479 67.344 68.868 -0.074 0.000 2.303 41 T HN 0.216 8.356 8.240 -0.166 0.000 0.398 42 P HA 0.065 nan 4.420 nan 0.000 0.234 42 P C -0.766 176.412 177.300 -0.203 0.000 1.167 42 P CA 1.901 64.849 63.100 -0.252 0.000 0.763 42 P CB 0.089 31.587 31.700 -0.337 0.000 0.835 43 F N -1.748 118.202 119.950 0.000 0.000 2.660 43 F HA 0.158 nan 4.527 nan 0.000 0.302 43 F C 0.173 175.931 175.800 -0.069 0.000 1.103 43 F CA -1.664 56.332 58.000 -0.006 0.000 1.340 43 F CB -0.183 38.820 39.000 0.005 0.000 1.048 43 F HN -0.510 7.567 8.300 -0.256 0.069 0.551 44 R N 0.488 120.961 120.500 -0.046 0.000 2.756 44 R HA -0.181 nan 4.340 nan 0.000 0.264 44 R C -0.220 176.006 176.300 -0.123 0.000 1.026 44 R CA 0.082 56.071 56.100 -0.184 0.000 1.121 44 R CB 0.312 30.351 30.300 -0.435 0.000 0.999 44 R HN -0.565 7.556 8.270 -0.136 0.068 0.449 45 N N 0.970 119.566 118.700 -0.173 0.000 2.396 45 N HA -0.066 nan 4.740 nan 0.000 0.180 45 N C -0.053 175.414 175.510 -0.073 0.000 1.028 45 N CA 1.746 54.730 53.050 -0.110 0.000 0.893 45 N CB 0.757 39.158 38.487 -0.143 0.000 0.967 45 N HN 0.011 8.158 8.380 -0.249 0.083 0.440 46 S N -2.163 113.473 115.700 -0.107 0.000 2.552 46 S HA 0.117 nan 4.470 nan 0.000 0.272 46 S C -1.297 173.299 174.600 -0.008 0.000 1.150 46 S CA -0.158 58.059 58.200 0.029 0.000 0.849 46 S CB 1.606 64.836 63.200 0.051 0.000 1.113 46 S HN -0.663 7.509 8.310 -0.231 0.000 0.458 47 Y N 1.827 122.119 120.300 -0.014 0.000 2.532 47 Y HA 0.099 nan 4.550 nan 0.000 0.283 47 Y C 0.574 176.486 175.900 0.020 0.000 1.181 47 Y CA -0.546 57.545 58.100 -0.015 0.000 1.256 47 Y CB -0.500 37.950 38.460 -0.016 0.000 1.112 47 Y HN 0.259 8.759 8.280 0.366 0.000 0.521 48 E N 2.054 122.342 120.200 0.147 0.000 2.118 48 E HA -0.248 nan 4.350 nan 0.000 0.195 48 E C 0.457 177.109 176.600 0.086 0.000 0.992 48 E CA 2.763 59.234 56.400 0.118 0.000 0.804 48 E CB -0.296 29.477 29.700 0.121 0.000 0.741 48 E HN -0.453 7.903 8.360 0.139 0.088 0.458 49 L N -2.545 118.698 121.223 0.034 0.000 2.791 49 L HA 0.231 nan 4.340 nan 0.000 0.239 49 L C 0.120 177.055 176.870 0.109 0.000 1.203 49 L CA -1.153 53.687 54.840 0.000 0.000 1.002 49 L CB -0.506 41.415 42.059 -0.231 0.000 1.295 49 L HN -0.302 7.933 8.230 0.034 0.015 0.504 50 D N 1.658 122.138 120.400 0.134 0.000 2.190 50 D HA -0.320 nan 4.640 nan 0.000 0.200 50 D C 0.921 177.374 176.300 0.256 0.000 0.992 50 D CA 3.363 57.506 54.000 0.238 0.000 0.854 50 D CB 0.075 41.014 40.800 0.233 0.000 0.936 50 D HN -0.347 7.930 8.370 0.116 0.163 0.462 51 N N -4.332 114.452 118.700 0.140 0.000 2.416 51 N HA -0.044 nan 4.740 nan 0.000 0.177 51 N C 0.467 175.997 175.510 0.033 0.000 1.036 51 N CA 1.864 54.955 53.050 0.068 0.000 0.901 51 N CB 0.381 38.886 38.487 0.030 0.000 0.976 51 N HN 0.209 8.640 8.380 0.120 0.021 0.444 52 D N -1.415 119.024 120.400 0.065 0.000 2.500 52 D HA 0.304 nan 4.640 nan 0.000 0.218 52 D C 1.271 177.618 176.300 0.079 0.000 1.140 52 D CA 0.779 54.807 54.000 0.046 0.000 0.830 52 D CB 2.146 42.967 40.800 0.035 0.000 1.055 52 D HN -0.084 8.194 8.370 0.110 0.158 0.512 53 Y N 0.125 120.442 120.300 0.028 0.000 2.274 53 Y HA -0.317 nan 4.550 nan 0.000 0.290 53 Y C 0.491 176.478 175.900 0.145 0.000 1.145 53 Y CA 3.517 61.672 58.100 0.092 0.000 1.203 53 Y CB -0.794 37.656 38.460 -0.016 0.000 0.984 53 Y HN 0.055 8.503 8.280 0.281 0.000 0.533 54 L N -1.806 119.003 121.223 -0.690 0.000 2.093 54 L HA -0.379 nan 4.340 nan 0.000 0.208 54 L C 2.056 178.843 176.870 -0.138 0.000 1.085 54 L CA 2.570 57.124 54.840 -0.477 0.000 0.755 54 L CB -0.683 41.091 42.059 -0.475 0.000 0.904 54 L HN -0.327 7.397 8.230 -0.844 0.000 0.435 55 W N -0.017 121.156 121.300 -0.211 0.000 2.441 55 W HA -0.280 nan 4.660 nan 0.000 0.302 55 W C 1.658 178.074 176.519 -0.172 0.000 1.191 55 W CA 3.966 61.225 57.345 -0.144 0.000 1.327 55 W CB 0.527 29.931 29.460 -0.092 0.000 1.128 55 W HN -0.755 7.453 8.180 0.086 0.024 0.522 56 I N -1.435 119.180 120.570 0.075 0.000 2.264 56 I HA -0.722 nan 4.170 nan 0.000 0.248 56 I C 1.808 177.586 176.117 -0.565 0.000 1.111 56 I CA 4.219 65.376 61.300 -0.238 0.000 1.382 56 I CB -0.196 37.596 38.000 -0.346 0.000 1.060 56 I HN 0.106 8.434 8.210 0.197 0.000 0.418 57 E N -0.319 119.597 120.200 -0.472 0.000 2.085 57 E HA -0.443 nan 4.350 nan 0.000 0.194 57 E C 1.957 178.343 176.600 -0.356 0.000 0.994 57 E CA 3.460 59.595 56.400 -0.441 0.000 0.801 57 E CB -0.092 29.559 29.700 -0.082 0.000 0.743 57 E HN 0.033 8.255 8.360 -0.231 0.000 0.453 58 A N -0.745 121.870 122.820 -0.342 0.000 1.908 58 A HA -0.305 nan 4.320 nan 0.000 0.218 58 A C 2.337 179.688 177.584 -0.388 0.000 1.181 58 A CA 3.372 55.206 52.037 -0.338 0.000 0.627 58 A CB -0.837 17.939 19.000 -0.374 0.000 0.818 58 A HN -0.528 7.426 8.150 -0.327 0.000 0.445 59 K N -2.530 117.557 120.400 -0.522 0.000 2.148 59 K HA -0.201 nan 4.320 nan 0.000 0.204 59 K C 2.361 178.776 176.600 -0.308 0.000 1.050 59 K CA 2.151 58.161 56.287 -0.462 0.000 0.942 59 K CB -0.520 31.631 32.500 -0.582 0.000 0.724 59 K HN -0.662 7.200 8.250 -0.629 0.010 0.446 60 L N 0.087 121.117 121.223 -0.322 0.000 2.131 60 L HA -0.205 nan 4.340 nan 0.000 0.206 60 L C 1.534 178.285 176.870 -0.199 0.000 1.087 60 L CA 2.113 56.806 54.840 -0.245 0.000 0.767 60 L CB -0.563 41.288 42.059 -0.345 0.000 0.917 60 L HN -0.450 7.410 8.230 -0.402 0.129 0.441 61 E N -0.265 119.806 120.200 -0.215 0.000 2.058 61 E HA -0.508 nan 4.350 nan 0.000 0.194 61 E C 2.237 178.742 176.600 -0.158 0.000 0.997 61 E CA 3.878 60.171 56.400 -0.178 0.000 0.801 61 E CB -0.339 29.256 29.700 -0.176 0.000 0.746 61 E HN 0.185 8.392 8.360 -0.256 0.000 0.450 62 E N -0.946 119.152 120.200 -0.170 0.000 2.065 62 E HA -0.434 nan 4.350 nan 0.000 0.201 62 E C 2.340 178.868 176.600 -0.119 0.000 1.016 62 E CA 3.012 59.328 56.400 -0.140 0.000 0.818 62 E CB -0.249 29.356 29.700 -0.158 0.000 0.749 62 E HN -0.075 8.162 8.360 -0.205 0.000 0.453 63 K N -0.634 119.691 120.400 -0.125 0.000 2.002 63 K HA -0.255 nan 4.320 nan 0.000 0.209 63 K C 2.293 178.830 176.600 -0.105 0.000 1.048 63 K CA 2.775 58.999 56.287 -0.104 0.000 0.930 63 K CB -0.377 32.064 32.500 -0.098 0.000 0.714 63 K HN -0.786 7.377 8.250 -0.145 0.000 0.438 64 V N -0.727 119.115 119.914 -0.121 0.000 2.392 64 V HA -0.418 nan 4.120 nan 0.000 0.249 64 V C 1.963 177.971 176.094 -0.143 0.000 1.059 64 V CA 4.197 66.411 62.300 -0.144 0.000 1.051 64 V CB -1.085 30.639 31.823 -0.165 0.000 0.658 64 V HN -0.308 7.807 8.190 -0.126 0.000 0.455 65 A N -0.949 121.803 122.820 -0.113 0.000 1.902 65 A HA -0.289 nan 4.320 nan 0.000 0.217 65 A C 1.938 179.506 177.584 -0.026 0.000 1.181 65 A CA 3.626 55.626 52.037 -0.060 0.000 0.623 65 A CB -0.857 18.120 19.000 -0.038 0.000 0.818 65 A HN 0.122 8.190 8.150 -0.116 0.012 0.443 66 V N -0.006 119.874 119.914 -0.056 0.000 2.261 66 V HA -0.456 nan 4.120 nan 0.000 0.246 66 V C 2.054 178.109 176.094 -0.066 0.000 1.047 66 V CA 4.668 66.934 62.300 -0.058 0.000 1.015 66 V CB -0.666 31.117 31.823 -0.066 0.000 0.642 66 V HN -0.280 7.866 8.190 -0.072 0.000 0.446 67 L N -2.376 118.796 121.223 -0.085 0.000 2.083 67 L HA -0.491 nan 4.340 nan 0.000 0.209 67 L C 1.940 178.722 176.870 -0.146 0.000 1.083 67 L CA 3.223 58.004 54.840 -0.098 0.000 0.752 67 L CB -0.600 41.398 42.059 -0.101 0.000 0.899 67 L HN -0.102 8.074 8.230 -0.090 0.000 0.433 68 K N -0.568 119.708 120.400 -0.206 0.000 2.026 68 K HA -0.429 nan 4.320 nan 0.000 0.208 68 K C 1.998 178.516 176.600 -0.137 0.000 1.048 68 K CA 3.471 59.525 56.287 -0.389 0.000 0.929 68 K CB -0.052 32.192 32.500 -0.426 0.000 0.713 68 K HN 0.170 8.314 8.250 -0.176 0.000 0.439 69 A N -1.933 120.927 122.820 0.068 0.000 1.940 69 A HA -0.183 nan 4.320 nan 0.000 0.219 69 A C 2.201 179.757 177.584 -0.047 0.000 1.176 69 A CA 2.679 54.706 52.037 -0.017 0.000 0.631 69 A CB -0.742 18.160 19.000 -0.163 0.000 0.814 69 A HN -0.172 8.018 8.150 0.067 0.000 0.446 70 R N -2.158 118.317 120.500 -0.042 0.000 2.148 70 R HA -0.122 nan 4.340 nan 0.000 0.223 70 R C 1.648 177.963 176.300 0.025 0.000 1.088 70 R CA 1.898 57.986 56.100 -0.020 0.000 0.985 70 R CB 0.332 30.615 30.300 -0.028 0.000 0.880 70 R HN -0.268 7.969 8.270 -0.054 0.000 0.451 71 A N -2.019 120.822 122.820 0.034 0.000 1.984 71 A HA 0.031 nan 4.320 nan 0.000 0.214 71 A C 0.191 177.975 177.584 0.333 0.000 1.173 71 A CA 1.280 53.392 52.037 0.125 0.000 0.673 71 A CB 0.890 19.934 19.000 0.073 0.000 0.830 71 A HN -0.518 7.476 8.150 -0.030 0.138 0.453 72 F N -2.137 117.861 119.950 0.080 0.000 2.399 72 F HA 0.145 nan 4.527 nan 0.000 0.328 72 F C -0.163 175.692 175.800 0.092 0.000 1.084 72 F CA -3.210 54.852 58.000 0.103 0.000 1.053 72 F CB 1.258 40.361 39.000 0.171 0.000 1.209 72 F HN -0.336 8.126 8.300 0.270 0.000 0.502 73 N N 2.426 121.266 118.700 0.233 0.000 2.364 73 N HA 0.000 nan 4.740 nan 0.000 0.264 73 N C 0.607 176.227 175.510 0.183 0.000 1.263 73 N CA -1.029 52.109 53.050 0.145 0.000 0.959 73 N CB 0.623 39.158 38.487 0.079 0.000 1.204 73 N HN 0.052 8.525 8.380 0.155 0.000 0.550 74 E N -2.119 118.156 120.200 0.125 0.000 2.153 74 E HA -0.279 nan 4.350 nan 0.000 0.194 74 E C 2.078 178.792 176.600 0.189 0.000 0.988 74 E CA 3.335 59.818 56.400 0.138 0.000 0.811 74 E CB -0.268 29.479 29.700 0.079 0.000 0.746 74 E HN 0.500 8.911 8.360 0.086 0.000 0.466 75 V N -0.058 119.959 119.914 0.171 0.000 2.488 75 V HA -0.281 nan 4.120 nan 0.000 0.246 75 V C 2.210 178.457 176.094 0.256 0.000 1.046 75 V CA 3.580 66.023 62.300 0.239 0.000 1.053 75 V CB -0.509 31.425 31.823 0.185 0.000 0.679 75 V HN -0.404 8.051 8.190 0.132 -0.185 0.458 76 D N 0.949 121.436 120.400 0.145 0.000 2.149 76 D HA -0.203 nan 4.640 nan 0.000 0.201 76 D C 1.990 178.424 176.300 0.223 0.000 0.972 76 D CA 2.968 56.983 54.000 0.026 0.000 0.835 76 D CB -0.385 40.231 40.800 -0.306 0.000 0.966 76 D HN 0.041 8.837 8.370 0.118 -0.355 0.476 77 F N 0.596 120.692 119.950 0.244 0.000 2.161 77 F HA -0.392 nan 4.527 nan 0.000 0.300 77 F C 1.590 177.461 175.800 0.118 0.000 1.089 77 F CA 3.720 61.875 58.000 0.258 0.000 1.282 77 F CB 0.370 39.459 39.000 0.149 0.000 1.010 77 F HN 0.112 8.686 8.300 0.458 0.000 0.485 78 R N -4.222 116.350 120.500 0.121 0.000 2.127 78 R HA -0.276 nan 4.340 nan 0.000 0.217 78 R C 0.688 176.846 176.300 -0.238 0.000 1.074 78 R CA 2.638 58.644 56.100 -0.156 0.000 0.991 78 R CB 0.296 30.375 30.300 -0.368 0.000 0.895 78 R HN -0.723 7.581 8.270 0.214 0.094 0.450 79 H N -6.768 112.399 119.070 0.162 0.000 3.170 79 H HA 0.214 nan 4.556 nan 0.000 0.264 79 H C -0.634 174.667 175.328 -0.044 0.000 1.113 79 H CA 0.349 56.469 56.048 0.121 0.000 1.194 79 H CB 1.818 31.635 29.762 0.092 0.000 1.553 79 H HN -0.391 7.788 8.280 0.103 0.163 0.538 80 K N -0.733 119.710 120.400 0.072 0.000 2.295 80 K HA 0.688 nan 4.320 nan 0.000 0.239 80 K C -1.135 175.531 176.600 0.109 0.000 0.991 80 K CA -1.678 54.622 56.287 0.023 0.000 0.845 80 K CB 3.612 36.053 32.500 -0.099 0.000 1.197 80 K HN -0.117 8.189 8.250 0.094 0.000 0.441 81 T N -4.458 110.172 114.554 0.127 0.000 2.847 81 T HA 0.472 nan 4.350 nan 0.000 0.279 81 T C 1.356 176.189 174.700 0.223 0.000 0.984 81 T CA -1.893 60.303 62.100 0.160 0.000 0.988 81 T CB 1.145 70.165 68.868 0.252 0.000 1.040 81 T HN 0.336 8.636 8.240 0.100 0.000 0.528 82 A N 2.075 124.882 122.820 -0.021 0.000 2.131 82 A HA -0.136 nan 4.320 nan 0.000 0.220 82 A C 0.278 177.714 177.584 -0.246 0.000 1.158 82 A CA 2.460 54.354 52.037 -0.239 0.000 0.665 82 A CB -0.324 18.351 19.000 -0.542 0.000 0.795 82 A HN 0.413 8.399 8.150 -0.089 0.110 0.460 83 F N -3.405 116.647 119.950 0.170 0.000 2.693 83 F HA -0.013 nan 4.527 nan 0.000 0.303 83 F C 0.768 176.657 175.800 0.149 0.000 1.097 83 F CA -1.078 57.004 58.000 0.138 0.000 1.330 83 F CB 0.358 39.413 39.000 0.092 0.000 1.067 83 F HN -0.806 7.511 8.300 0.112 0.050 0.565 84 G N -0.997 107.970 108.800 0.279 0.000 2.159 84 G HA2 -0.456 nan 3.960 nan 0.000 0.256 84 G HA3 -0.456 nan 3.960 nan 0.000 0.256 84 G C -0.691 174.262 174.900 0.088 0.000 0.977 84 G CA 0.177 45.354 45.100 0.129 0.000 0.652 84 G HN -0.019 8.278 8.290 0.322 0.186 0.531 85 E N -0.057 120.231 120.200 0.148 0.000 2.349 85 E HA -0.005 nan 4.350 nan 0.000 0.262 85 E C -1.195 175.418 176.600 0.023 0.000 1.088 85 E CA -1.160 55.297 56.400 0.094 0.000 0.899 85 E CB 1.078 30.867 29.700 0.149 0.000 1.044 85 E HN -0.776 7.660 8.360 0.234 0.064 0.420 86 D N 0.503 120.889 120.400 -0.025 0.000 2.339 86 D HA 0.016 nan 4.640 nan 0.000 0.256 86 D C 0.218 176.426 176.300 -0.154 0.000 1.214 86 D CA 0.114 54.065 54.000 -0.082 0.000 0.877 86 D CB 0.752 41.507 40.800 -0.074 0.000 1.111 86 D HN 0.197 8.560 8.370 -0.012 0.000 0.478 87 A N 7.421 130.080 122.820 -0.268 0.000 1.908 87 A HA -0.295 nan 4.320 nan 0.000 0.218 87 A C 1.469 178.738 177.584 -0.525 0.000 1.181 87 A CA 3.775 55.545 52.037 -0.446 0.000 0.627 87 A CB -0.106 18.451 19.000 -0.737 0.000 0.818 87 A HN 0.346 8.355 8.150 -0.235 0.000 0.445 88 K N -2.229 117.830 120.400 -0.569 0.000 2.057 88 K HA -0.257 nan 4.320 nan 0.000 0.207 88 K C 2.224 178.756 176.600 -0.113 0.000 1.049 88 K CA 2.883 59.026 56.287 -0.240 0.000 0.931 88 K CB -0.434 32.027 32.500 -0.066 0.000 0.714 88 K HN 0.123 8.025 8.250 -0.580 0.000 0.440 89 S N 0.924 116.557 115.700 -0.112 0.000 2.359 89 S HA -0.332 nan 4.470 nan 0.000 0.224 89 S C 2.186 176.741 174.600 -0.075 0.000 1.035 89 S CA 3.463 61.621 58.200 -0.071 0.000 1.018 89 S CB -0.056 63.111 63.200 -0.055 0.000 0.876 89 S HN -0.580 7.889 8.310 -0.131 -0.238 0.448 90 V N 2.522 122.368 119.914 -0.113 0.000 2.295 90 V HA -0.334 nan 4.120 nan 0.000 0.246 90 V C 1.643 177.676 176.094 -0.102 0.000 1.049 90 V CA 4.267 66.484 62.300 -0.138 0.000 1.024 90 V CB -0.717 30.910 31.823 -0.328 0.000 0.648 90 V HN -0.383 7.723 8.190 -0.140 0.000 0.447 91 L N -0.718 120.456 121.223 -0.081 0.000 2.017 91 L HA -0.425 nan 4.340 nan 0.000 0.208 91 L C 1.360 178.179 176.870 -0.084 0.000 1.073 91 L CA 3.799 58.610 54.840 -0.048 0.000 0.745 91 L CB -0.455 41.633 42.059 0.050 0.000 0.894 91 L HN 0.131 8.293 8.230 -0.113 0.000 0.432 92 D N -1.758 118.610 120.400 -0.054 0.000 2.144 92 D HA -0.245 nan 4.640 nan 0.000 0.200 92 D C 2.767 179.032 176.300 -0.059 0.000 0.978 92 D CA 3.598 57.568 54.000 -0.050 0.000 0.833 92 D CB -0.667 40.116 40.800 -0.029 0.000 0.961 92 D HN 0.321 8.664 8.370 -0.046 0.000 0.470 93 G N -0.195 108.574 108.800 -0.051 0.000 2.421 93 G HA2 -0.344 nan 3.960 nan 0.000 0.216 93 G HA3 -0.344 nan 3.960 nan 0.000 0.216 93 G C 1.147 176.017 174.900 -0.050 0.000 1.171 93 G CA 2.354 47.431 45.100 -0.037 0.000 0.775 93 G HN 0.075 8.335 8.290 -0.051 0.000 0.543 94 T N 5.375 119.883 114.554 -0.077 0.000 2.746 94 T HA -0.324 nan 4.350 nan 0.000 0.267 94 T C 2.247 176.843 174.700 -0.173 0.000 1.039 94 T CA 4.905 66.931 62.100 -0.123 0.000 1.142 94 T CB -0.468 68.256 68.868 -0.239 0.000 0.866 94 T HN -0.055 8.140 8.240 -0.074 0.000 0.444 95 V N 1.471 121.271 119.914 -0.189 0.000 2.343 95 V HA -0.398 nan 4.120 nan 0.000 0.247 95 V C 1.533 177.564 176.094 -0.104 0.000 1.051 95 V CA 4.370 66.569 62.300 -0.169 0.000 1.036 95 V CB -1.179 30.552 31.823 -0.153 0.000 0.654 95 V HN -0.041 8.038 8.190 -0.185 0.000 0.451 96 A N -1.193 121.582 122.820 -0.075 0.000 1.908 96 A HA -0.389 nan 4.320 nan 0.000 0.218 96 A C 1.982 179.541 177.584 -0.042 0.000 1.181 96 A CA 3.403 55.410 52.037 -0.050 0.000 0.627 96 A CB -0.778 18.200 19.000 -0.037 0.000 0.818 96 A HN -0.048 8.056 8.150 -0.076 0.000 0.445 97 K N -1.628 118.747 120.400 -0.041 0.000 2.009 97 K HA -0.357 nan 4.320 nan 0.000 0.210 97 K C 2.872 179.454 176.600 -0.030 0.000 1.049 97 K CA 2.942 59.214 56.287 -0.025 0.000 0.929 97 K CB -0.081 32.412 32.500 -0.012 0.000 0.714 97 K HN -0.222 7.999 8.250 -0.049 0.000 0.440 98 M N 0.087 119.653 119.600 -0.057 0.000 2.108 98 M HA -0.314 nan 4.480 nan 0.000 0.261 98 M C 2.080 178.352 176.300 -0.046 0.000 1.066 98 M CA 2.409 57.675 55.300 -0.058 0.000 1.107 98 M CB -0.272 32.259 32.600 -0.114 0.000 1.356 98 M HN 0.269 8.510 8.290 -0.082 0.000 0.406 99 N N -0.988 117.681 118.700 -0.052 0.000 2.381 99 N HA -0.193 nan 4.740 nan 0.000 0.182 99 N C 0.358 175.852 175.510 -0.026 0.000 1.025 99 N CA 2.445 55.470 53.050 -0.042 0.000 0.888 99 N CB -0.171 38.289 38.487 -0.044 0.000 0.965 99 N HN 0.166 8.491 8.380 -0.063 0.016 0.438 100 A N -3.227 119.581 122.820 -0.020 0.000 2.275 100 A HA 0.077 nan 4.320 nan 0.000 0.212 100 A C -0.469 177.114 177.584 -0.001 0.000 1.201 100 A CA -0.564 51.467 52.037 -0.010 0.000 0.843 100 A CB 0.087 19.082 19.000 -0.008 0.000 0.873 100 A HN -0.674 7.305 8.150 -0.024 0.157 0.492 101 A N -0.815 122.005 122.820 -0.001 0.000 2.522 101 A HA -0.143 nan 4.320 nan 0.000 0.256 101 A C 0.677 178.270 177.584 0.016 0.000 1.086 101 A CA 0.390 52.434 52.037 0.012 0.000 0.763 101 A CB -0.085 18.923 19.000 0.013 0.000 1.024 101 A HN -0.540 7.416 8.150 -0.010 0.188 0.502 102 K N 3.922 124.339 120.400 0.029 0.000 2.103 102 K HA -0.259 nan 4.320 nan 0.000 0.207 102 K C -0.943 175.682 176.600 0.042 0.000 1.048 102 K CA 2.335 58.643 56.287 0.035 0.000 0.930 102 K CB -0.112 32.416 32.500 0.046 0.000 0.716 102 K HN 0.260 8.802 8.250 0.031 -0.274 0.444 103 D N -5.941 114.490 120.400 0.051 0.000 2.677 103 D HA 0.063 nan 4.640 nan 0.000 0.298 103 D C -0.213 176.066 176.300 -0.036 0.000 1.250 103 D CA -1.517 52.502 54.000 0.031 0.000 0.888 103 D CB 1.168 42.043 40.800 0.126 0.000 1.397 103 D HN -0.603 7.801 8.370 0.057 0.000 0.461 104 K N -0.919 119.368 120.400 -0.188 0.000 2.280 104 K HA -0.252 nan 4.320 nan 0.000 0.202 104 K C 1.593 178.015 176.600 -0.295 0.000 1.047 104 K CA 2.847 58.949 56.287 -0.309 0.000 0.942 104 K CB -0.504 31.686 32.500 -0.517 0.000 0.739 104 K HN 0.420 8.545 8.250 -0.208 0.000 0.457 105 W N -1.225 120.096 121.300 0.036 0.000 2.409 105 W HA -0.245 nan 4.660 nan 0.000 0.299 105 W C 2.343 178.881 176.519 0.031 0.000 1.203 105 W CA 2.174 59.542 57.345 0.037 0.000 1.298 105 W CB -0.219 29.253 29.460 0.020 0.000 1.127 105 W HN -0.259 7.856 8.180 -0.201 -0.056 0.528 106 E N -0.805 119.522 120.200 0.212 0.000 2.051 106 E HA -0.433 nan 4.350 nan 0.000 0.192 106 E C 2.386 179.041 176.600 0.093 0.000 0.991 106 E CA 3.109 59.583 56.400 0.122 0.000 0.799 106 E CB -0.096 29.658 29.700 0.090 0.000 0.748 106 E HN -0.380 8.372 8.360 0.215 -0.263 0.449 107 A N -1.553 121.307 122.820 0.066 0.000 1.865 107 A HA -0.348 nan 4.320 nan 0.000 0.217 107 A C 1.936 179.585 177.584 0.108 0.000 1.191 107 A CA 3.441 55.513 52.037 0.058 0.000 0.623 107 A CB -0.764 18.245 19.000 0.016 0.000 0.826 107 A HN -0.118 8.062 8.150 0.050 0.000 0.444 108 E N -3.417 116.851 120.200 0.113 0.000 2.153 108 E HA -0.389 nan 4.350 nan 0.000 0.194 108 E C 2.145 178.883 176.600 0.230 0.000 0.988 108 E CA 3.218 59.722 56.400 0.172 0.000 0.811 108 E CB -0.638 29.174 29.700 0.187 0.000 0.746 108 E HN -0.135 8.270 8.360 0.075 0.000 0.466 109 K N -1.208 119.297 120.400 0.175 0.000 2.155 109 K HA -0.214 nan 4.320 nan 0.000 0.203 109 K C 1.987 178.674 176.600 0.144 0.000 1.052 109 K CA 2.576 58.929 56.287 0.110 0.000 0.948 109 K CB -0.415 32.082 32.500 -0.004 0.000 0.728 109 K HN -0.749 7.578 8.250 0.152 0.014 0.448 110 I N -1.629 119.028 120.570 0.145 0.000 2.202 110 I HA -0.429 nan 4.170 nan 0.000 0.242 110 I C 1.610 177.879 176.117 0.253 0.000 1.091 110 I CA 3.619 65.011 61.300 0.154 0.000 1.368 110 I CB 0.250 38.303 38.000 0.087 0.000 1.058 110 I HN -0.507 7.779 8.210 0.126 0.000 0.410 111 H N 0.126 119.274 119.070 0.130 0.000 2.326 111 H HA -0.106 nan 4.556 nan 0.000 0.301 111 H C 0.822 176.308 175.328 0.264 0.000 1.081 111 H CA 2.150 58.297 56.048 0.164 0.000 1.334 111 H CB 0.693 30.513 29.762 0.097 0.000 1.385 111 H HN -0.603 7.849 8.280 0.287 0.000 0.504 112 I N -3.741 117.017 120.570 0.314 0.000 3.138 112 I HA -0.449 nan 4.170 nan 0.000 0.288 112 I C 1.130 177.426 176.117 0.299 0.000 1.148 112 I CA 2.054 63.520 61.300 0.278 0.000 1.315 112 I CB 0.318 38.512 38.000 0.324 0.000 1.426 112 I HN -0.208 8.176 8.210 0.291 0.000 0.615 113 G N 2.530 111.478 108.800 0.247 0.000 4.526 113 G HA2 -0.489 nan 3.960 nan 0.000 0.217 113 G HA3 -0.489 nan 3.960 nan 0.000 0.217 113 G C 0.665 175.732 174.900 0.278 0.000 1.428 113 G CA 1.400 46.624 45.100 0.207 0.000 0.928 113 G HN -0.267 8.276 8.290 0.221 -0.120 0.639 114 F N 4.445 124.546 119.950 0.253 0.000 2.095 114 F HA -0.336 nan 4.527 nan 0.000 0.298 114 F C 0.898 176.956 175.800 0.429 0.000 1.104 114 F CA 3.301 61.518 58.000 0.362 0.000 1.232 114 F CB 0.144 39.323 39.000 0.297 0.000 0.987 114 F HN -0.627 7.928 8.300 0.491 0.040 0.475 115 R N -2.384 118.334 120.500 0.364 0.000 2.075 115 R HA -0.393 nan 4.340 nan 0.000 0.232 115 R C 2.453 178.829 176.300 0.128 0.000 1.126 115 R CA 3.929 60.209 56.100 0.300 0.000 0.963 115 R CB -0.474 30.050 30.300 0.373 0.000 0.858 115 R HN -0.637 7.955 8.270 0.536 0.000 0.435 116 Q N -1.688 118.182 119.800 0.117 0.000 2.170 116 Q HA -0.241 nan 4.340 nan 0.000 0.203 116 Q C 2.141 178.120 176.000 -0.035 0.000 0.976 116 Q CA 2.847 58.679 55.803 0.049 0.000 0.858 116 Q CB -0.341 28.433 28.738 0.060 0.000 0.907 116 Q HN -0.055 8.327 8.270 0.172 -0.009 0.433 117 A N -0.955 121.805 122.820 -0.100 0.000 1.903 117 A HA -0.043 nan 4.320 nan 0.000 0.213 117 A C 1.225 178.497 177.584 -0.521 0.000 1.185 117 A CA 2.172 54.006 52.037 -0.338 0.000 0.628 117 A CB 0.167 18.881 19.000 -0.477 0.000 0.830 117 A HN -0.042 7.989 8.150 -0.019 0.107 0.446 118 Y N -4.760 115.458 120.300 -0.135 0.000 2.531 118 Y HA 0.075 nan 4.550 nan 0.000 0.249 118 Y C -0.840 174.816 175.900 -0.407 0.000 1.168 118 Y CA -0.799 57.169 58.100 -0.219 0.000 1.226 118 Y CB 0.759 39.011 38.460 -0.348 0.000 1.177 118 Y HN -0.234 7.940 8.280 -0.177 0.000 0.527 119 K N 2.472 122.640 120.400 -0.387 0.000 2.448 119 K HA 0.020 nan 4.320 nan 0.000 0.278 119 K C -2.001 174.254 176.600 -0.575 0.000 1.009 119 K CA -1.442 54.362 56.287 -0.804 0.000 0.995 119 K CB 0.499 32.749 32.500 -0.418 0.000 0.917 119 K HN -0.837 7.271 8.250 -0.236 0.000 0.481 120 P HA -0.073 nan 4.420 nan 0.000 0.263 120 P C -1.740 175.408 177.300 -0.254 0.000 1.175 120 P CA -0.150 62.740 63.100 -0.350 0.000 0.761 120 P CB -0.533 30.997 31.700 -0.283 0.000 0.794 121 P HA 0.200 nan 4.420 nan 0.000 0.256 121 P C -0.829 176.336 177.300 -0.226 0.000 1.384 121 P CA -0.055 62.919 63.100 -0.209 0.000 0.879 121 P CB -0.311 31.278 31.700 -0.185 0.000 1.403 122 I N -1.310 119.138 120.570 -0.203 0.000 2.162 122 I HA -0.202 nan 4.170 nan 0.000 0.238 122 I C 0.165 176.252 176.117 -0.049 0.000 1.076 122 I CA 0.811 62.020 61.300 -0.152 0.000 1.353 122 I CB 0.026 37.983 38.000 -0.071 0.000 1.063 122 I HN 0.046 7.959 8.210 -0.217 0.167 0.408 123 M N -1.167 118.419 119.600 -0.022 0.000 2.423 123 M HA 0.238 nan 4.480 nan 0.000 0.335 123 M C -2.160 174.143 176.300 0.006 0.000 1.177 123 M CA -2.812 52.522 55.300 0.056 0.000 1.038 123 M CB 1.914 34.612 32.600 0.163 0.000 1.641 123 M HN -0.770 7.454 8.290 -0.110 0.000 0.455 124 P HA -0.078 nan 4.420 nan 0.000 0.264 124 P C -0.206 177.179 177.300 0.143 0.000 1.183 124 P CA -0.194 62.935 63.100 0.048 0.000 0.763 124 P CB 0.154 31.955 31.700 0.169 0.000 0.807 125 V N 3.067 123.025 119.914 0.074 0.000 2.490 125 V HA -0.340 nan 4.120 nan 0.000 0.250 125 V C 1.538 177.725 176.094 0.154 0.000 1.061 125 V CA 3.537 65.926 62.300 0.149 0.000 1.064 125 V CB -0.307 31.571 31.823 0.093 0.000 0.670 125 V HN 0.456 8.651 8.190 0.008 0.000 0.461 126 N N -0.713 118.014 118.700 0.045 0.000 2.149 126 N HA -0.248 nan 4.740 nan 0.000 0.188 126 N C 2.298 177.751 175.510 -0.095 0.000 1.019 126 N CA 3.106 56.112 53.050 -0.073 0.000 0.857 126 N CB -0.777 37.577 38.487 -0.223 0.000 0.997 126 N HN 0.406 8.800 8.380 0.024 0.000 0.426 127 Y N -0.532 119.833 120.300 0.108 0.000 2.314 127 Y HA -0.239 nan 4.550 nan 0.000 0.294 127 Y C 1.931 177.948 175.900 0.195 0.000 1.119 127 Y CA 3.325 61.500 58.100 0.124 0.000 1.179 127 Y CB 0.202 38.733 38.460 0.119 0.000 1.025 127 Y HN -0.464 7.823 8.280 0.218 0.124 0.541 128 F N 1.293 121.399 119.950 0.259 0.000 2.113 128 F HA -0.345 nan 4.527 nan 0.000 0.297 128 F C 1.224 177.161 175.800 0.228 0.000 1.103 128 F CA 4.113 62.268 58.000 0.257 0.000 1.248 128 F CB 0.448 39.532 39.000 0.140 0.000 0.999 128 F HN 0.070 8.667 8.300 0.495 0.000 0.475 129 L N -3.653 117.651 121.223 0.134 0.000 2.376 129 L HA -0.354 nan 4.340 nan 0.000 0.219 129 L C 1.773 178.620 176.870 -0.039 0.000 1.133 129 L CA 2.243 57.083 54.840 0.000 0.000 0.816 129 L CB -0.792 41.318 42.059 0.084 0.000 0.933 129 L HN 0.373 8.765 8.230 0.270 0.000 0.449 130 D N -0.200 120.196 120.400 -0.007 0.000 2.162 130 D HA -0.138 nan 4.640 nan 0.000 0.203 130 D C 2.088 178.343 176.300 -0.076 0.000 0.967 130 D CA 2.908 56.891 54.000 -0.029 0.000 0.840 130 D CB -0.150 40.648 40.800 -0.004 0.000 0.972 130 D HN -0.711 7.573 8.370 0.045 0.113 0.482 131 G N -0.065 108.693 108.800 -0.070 0.000 2.476 131 G HA2 -0.392 nan 3.960 nan 0.000 0.218 131 G HA3 -0.392 nan 3.960 nan 0.000 0.218 131 G C 1.418 176.127 174.900 -0.318 0.000 1.164 131 G CA 2.212 47.173 45.100 -0.232 0.000 0.768 131 G HN 0.118 8.371 8.290 0.038 0.061 0.560 132 E N 1.201 121.240 120.200 -0.268 0.000 2.130 132 E HA -0.341 nan 4.350 nan 0.000 0.196 132 E C 2.567 179.081 176.600 -0.142 0.000 0.998 132 E CA 3.276 59.557 56.400 -0.198 0.000 0.806 132 E CB -0.465 29.150 29.700 -0.142 0.000 0.738 132 E HN -0.137 8.042 8.360 -0.303 0.000 0.459 133 R N -0.576 119.850 120.500 -0.123 0.000 2.066 133 R HA -0.298 nan 4.340 nan 0.000 0.232 133 R C 2.510 178.744 176.300 -0.110 0.000 1.131 133 R CA 3.161 59.209 56.100 -0.087 0.000 0.955 133 R CB -0.100 30.160 30.300 -0.066 0.000 0.851 133 R HN -0.592 7.474 8.270 -0.128 0.127 0.432 134 Q N -0.689 119.020 119.800 -0.151 0.000 2.062 134 Q HA -0.226 nan 4.340 nan 0.000 0.196 134 Q C 2.823 178.701 176.000 -0.203 0.000 0.967 134 Q CA 2.906 58.616 55.803 -0.156 0.000 0.832 134 Q CB 0.135 28.777 28.738 -0.160 0.000 0.899 134 Q HN -0.482 7.690 8.270 -0.163 0.000 0.442 135 L N -1.133 119.891 121.223 -0.332 0.000 2.012 135 L HA -0.310 nan 4.340 nan 0.000 0.210 135 L C 2.265 178.934 176.870 -0.335 0.000 1.073 135 L CA 2.688 57.249 54.840 -0.464 0.000 0.748 135 L CB -0.883 40.647 42.059 -0.883 0.000 0.891 135 L HN 0.307 8.318 8.230 -0.364 0.000 0.431 136 G N -2.962 105.706 108.800 -0.221 0.000 2.418 136 G HA2 -0.389 nan 3.960 nan 0.000 0.217 136 G HA3 -0.389 nan 3.960 nan 0.000 0.217 136 G C 0.936 175.839 174.900 0.006 0.000 1.158 136 G CA 2.463 47.591 45.100 0.046 0.000 0.771 136 G HN -0.154 7.988 8.290 -0.246 0.000 0.545 137 T N 4.917 119.447 114.554 -0.040 0.000 2.635 137 T HA -0.404 nan 4.350 nan 0.000 0.267 137 T C 2.099 176.778 174.700 -0.035 0.000 1.040 137 T CA 4.793 66.871 62.100 -0.037 0.000 1.156 137 T CB -0.498 68.340 68.868 -0.049 0.000 0.863 137 T HN -0.754 7.447 8.240 -0.065 0.000 0.430 138 R N 1.317 121.788 120.500 -0.049 0.000 2.075 138 R HA -0.170 nan 4.340 nan 0.000 0.232 138 R C 1.672 177.958 176.300 -0.022 0.000 1.126 138 R CA 1.758 57.833 56.100 -0.042 0.000 0.963 138 R CB -0.818 29.447 30.300 -0.059 0.000 0.858 138 R HN -0.711 7.516 8.270 -0.073 0.000 0.435 139 L N -0.202 121.024 121.223 0.006 0.000 2.042 139 L HA -0.344 nan 4.340 nan 0.000 0.210 139 L C 1.806 178.677 176.870 0.002 0.000 1.076 139 L CA 3.350 58.209 54.840 0.031 0.000 0.749 139 L CB -0.295 41.846 42.059 0.136 0.000 0.893 139 L HN -0.320 7.912 8.230 0.003 0.000 0.432 140 M N -2.216 117.387 119.600 0.004 0.000 2.175 140 M HA -0.506 nan 4.480 nan 0.000 0.264 140 M C 2.274 178.556 176.300 -0.031 0.000 1.063 140 M CA 4.422 59.712 55.300 -0.016 0.000 1.119 140 M CB -0.240 32.350 32.600 -0.017 0.000 1.377 140 M HN 0.003 8.302 8.290 0.015 0.000 0.415 141 E N 0.105 120.287 120.200 -0.029 0.000 2.110 141 E HA -0.348 nan 4.350 nan 0.000 0.193 141 E C 2.817 179.397 176.600 -0.034 0.000 0.988 141 E CA 2.932 59.314 56.400 -0.031 0.000 0.804 141 E CB -0.127 29.556 29.700 -0.028 0.000 0.745 141 E HN -0.319 8.026 8.360 -0.025 0.000 0.458 142 L N -1.984 119.215 121.223 -0.041 0.000 2.044 142 L HA -0.273 nan 4.340 nan 0.000 0.205 142 L C 2.771 179.593 176.870 -0.081 0.000 1.075 142 L CA 2.885 57.690 54.840 -0.059 0.000 0.747 142 L CB -0.072 41.945 42.059 -0.069 0.000 0.903 142 L HN -0.300 7.900 8.230 -0.037 0.008 0.435 143 R N -1.596 118.856 120.500 -0.081 0.000 2.115 143 R HA -0.294 nan 4.340 nan 0.000 0.230 143 R C 1.881 178.207 176.300 0.042 0.000 1.111 143 R CA 3.098 59.157 56.100 -0.069 0.000 0.976 143 R CB -0.059 30.215 30.300 -0.043 0.000 0.870 143 R HN -0.024 8.206 8.270 -0.067 0.000 0.445 144 N N -3.423 115.283 118.700 0.009 0.000 2.336 144 N HA 0.029 nan 4.740 nan 0.000 0.189 144 N C -0.828 174.685 175.510 0.006 0.000 1.113 144 N CA 0.029 53.074 53.050 -0.008 0.000 0.858 144 N CB 0.937 39.353 38.487 -0.117 0.000 0.970 144 N HN -0.261 8.105 8.380 -0.024 0.000 0.471 145 L N 1.923 123.151 121.223 0.007 0.000 2.361 145 L HA -0.062 nan 4.340 nan 0.000 0.278 145 L C -1.047 175.839 176.870 0.027 0.000 1.113 145 L CA 0.568 55.413 54.840 0.009 0.000 0.849 145 L CB 0.313 42.369 42.059 -0.005 0.000 1.155 145 L HN -0.961 7.210 8.230 -0.005 0.055 0.452 146 N N 1.701 120.429 118.700 0.046 0.000 2.727 146 N HA -0.428 nan 4.740 nan 0.000 0.249 146 N C 0.830 176.369 175.510 0.048 0.000 1.048 146 N CA 1.450 54.536 53.050 0.060 0.000 0.714 146 N CB -1.525 36.987 38.487 0.042 0.000 0.959 146 N HN 0.578 8.985 8.380 0.045 0.000 0.544 147 Y N 0.480 120.685 120.300 -0.157 0.000 2.207 147 Y HA -0.410 nan 4.550 nan 0.000 0.287 147 Y C -0.397 175.276 175.900 -0.377 0.000 1.156 147 Y CA 3.433 61.331 58.100 -0.336 0.000 1.182 147 Y CB 0.219 38.339 38.460 -0.566 0.000 0.979 147 Y HN -0.338 8.005 8.280 0.106 0.000 0.521 148 Y N -6.391 113.993 120.300 0.141 0.000 2.468 148 Y HA 0.009 nan 4.550 nan 0.000 0.268 148 Y C -0.149 175.761 175.900 0.017 0.000 1.177 148 Y CA -0.640 57.493 58.100 0.056 0.000 1.265 148 Y CB -0.560 37.963 38.460 0.106 0.000 1.103 148 Y HN -0.375 7.974 8.280 0.157 0.025 0.522 149 D N -1.411 119.052 120.400 0.105 0.000 2.249 149 D HA 0.026 nan 4.640 nan 0.000 0.205 149 D C 0.833 177.163 176.300 0.051 0.000 0.962 149 D CA 1.569 55.618 54.000 0.081 0.000 0.860 149 D CB 0.696 41.535 40.800 0.065 0.000 0.955 149 D HN -0.419 7.822 8.370 0.051 0.159 0.505 150 T N 2.135 116.703 114.554 0.024 0.000 2.794 150 T HA 0.260 nan 4.350 nan 0.000 0.296 150 T C -2.052 172.664 174.700 0.028 0.000 0.949 150 T CA -1.144 60.973 62.100 0.028 0.000 1.101 150 T CB 0.200 69.087 68.868 0.031 0.000 0.905 150 T HN -0.125 8.111 8.240 -0.005 0.000 0.516 151 P HA 0.081 nan 4.420 nan 0.000 0.269 151 P C 0.097 177.413 177.300 0.028 0.000 1.209 151 P CA -0.351 62.769 63.100 0.033 0.000 0.776 151 P CB 0.764 32.482 31.700 0.030 0.000 0.876 152 L N 1.979 123.218 121.223 0.028 0.000 2.129 152 L HA -0.519 nan 4.340 nan 0.000 0.212 152 L C 1.962 178.847 176.870 0.025 0.000 1.087 152 L CA 3.692 58.546 54.840 0.024 0.000 0.757 152 L CB -0.159 41.915 42.059 0.024 0.000 0.896 152 L HN 0.497 8.746 8.230 0.032 0.000 0.434 153 E N -2.090 118.125 120.200 0.025 0.000 2.106 153 E HA -0.278 nan 4.350 nan 0.000 0.192 153 E C 2.529 179.140 176.600 0.018 0.000 0.984 153 E CA 3.300 59.714 56.400 0.023 0.000 0.806 153 E CB -1.000 28.713 29.700 0.022 0.000 0.750 153 E HN 0.474 8.813 8.360 0.026 0.037 0.458 154 E N -0.248 119.964 120.200 0.020 0.000 2.046 154 E HA -0.205 nan 4.350 nan 0.000 0.190 154 E C 2.314 178.929 176.600 0.026 0.000 0.982 154 E CA 2.438 58.849 56.400 0.018 0.000 0.800 154 E CB -0.352 29.363 29.700 0.025 0.000 0.756 154 E HN -0.574 7.715 8.360 0.023 0.085 0.449 155 L N -0.124 121.124 121.223 0.042 0.000 2.079 155 L HA -0.358 nan 4.340 nan 0.000 0.210 155 L C 1.649 178.553 176.870 0.056 0.000 1.081 155 L CA 3.066 57.950 54.840 0.073 0.000 0.752 155 L CB -0.244 41.846 42.059 0.051 0.000 0.896 155 L HN 0.034 8.286 8.230 0.035 0.000 0.433 156 R N -1.772 118.747 120.500 0.032 0.000 2.091 156 R HA -0.446 nan 4.340 nan 0.000 0.238 156 R C 2.321 178.620 176.300 -0.001 0.000 1.136 156 R CA 4.416 60.530 56.100 0.023 0.000 0.959 156 R CB -0.453 29.859 30.300 0.021 0.000 0.856 156 R HN 0.093 8.380 8.270 0.028 0.000 0.437 157 K N -1.171 119.219 120.400 -0.016 0.000 2.057 157 K HA -0.243 nan 4.320 nan 0.000 0.206 157 K C 2.139 178.676 176.600 -0.106 0.000 1.050 157 K CA 2.549 58.807 56.287 -0.048 0.000 0.935 157 K CB -0.491 31.984 32.500 -0.042 0.000 0.715 157 K HN -0.575 7.583 8.250 -0.005 0.089 0.439 158 Q N -1.291 118.429 119.800 -0.132 0.000 2.084 158 Q HA -0.247 nan 4.340 nan 0.000 0.202 158 Q C 2.012 177.738 176.000 -0.457 0.000 0.978 158 Q CA 2.515 58.111 55.803 -0.346 0.000 0.844 158 Q CB 0.235 28.800 28.738 -0.288 0.000 0.898 158 Q HN -0.298 7.934 8.270 -0.063 0.000 0.426 159 R N -1.008 119.393 120.500 -0.166 0.000 2.115 159 R HA -0.120 nan 4.340 nan 0.000 0.230 159 R C 0.726 177.003 176.300 -0.038 0.000 1.111 159 R CA 0.140 56.225 56.100 -0.025 0.000 0.976 159 R CB 0.504 30.876 30.300 0.119 0.000 0.870 159 R HN -0.162 8.083 8.270 -0.042 0.000 0.445 160 G N -1.667 107.101 108.800 -0.053 0.000 2.255 160 G HA2 -0.427 nan 3.960 nan 0.000 0.239 160 G HA3 -0.427 nan 3.960 nan 0.000 0.239 160 G C -0.828 174.070 174.900 -0.004 0.000 1.083 160 G CA -0.163 44.913 45.100 -0.040 0.000 0.826 160 G HN -0.285 7.884 8.290 -0.057 0.087 0.493 161 V N -0.297 119.618 119.914 0.002 0.000 2.834 161 V HA 0.029 nan 4.120 nan 0.000 0.301 161 V C -0.104 175.992 176.094 0.003 0.000 1.066 161 V CA -0.391 61.915 62.300 0.010 0.000 1.052 161 V CB 1.490 33.324 31.823 0.018 0.000 1.021 161 V HN -0.487 7.701 8.190 -0.003 0.000 0.480 162 R N 4.860 125.362 120.500 0.002 0.000 2.207 162 R HA 0.140 nan 4.340 nan 0.000 0.334 162 R C -0.798 175.507 176.300 0.009 0.000 1.013 162 R CA -0.445 55.655 56.100 0.001 0.000 0.858 162 R CB 0.749 31.047 30.300 -0.004 0.000 1.094 162 R HN 0.139 8.409 8.270 0.000 0.000 0.457 163 V N 6.493 126.416 119.914 0.016 0.000 2.397 163 V HA -0.008 nan 4.120 nan 0.000 0.262 163 V C 0.453 176.567 176.094 0.033 0.000 1.047 163 V CA 0.627 62.948 62.300 0.036 0.000 1.003 163 V CB -0.686 31.164 31.823 0.045 0.000 1.037 163 V HN 0.528 8.725 8.190 0.010 0.000 0.480 164 V N 5.463 125.404 119.914 0.044 0.000 2.878 164 V HA -0.093 nan 4.120 nan 0.000 0.250 164 V C 0.010 176.136 176.094 0.054 0.000 1.075 164 V CA 1.271 63.591 62.300 0.034 0.000 1.096 164 V CB -0.026 31.812 31.823 0.025 0.000 0.724 164 V HN 0.597 8.816 8.190 0.049 0.000 0.467 165 H N 0.000 119.066 119.070 -0.007 0.000 2.539 165 H HA 0.000 nan 4.556 nan 0.000 0.296 165 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 165 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 165 H HN 0.000 8.350 8.280 0.175 0.035 0.496