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 2p78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAM EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 E N 4.947 125.199 120.200 0.086 0.000 2.328 2 E HA 0.392 4.739 4.350 -0.005 0.000 0.265 2 E C -1.764 174.907 176.600 0.118 0.000 1.057 2 E CA 0.183 56.632 56.400 0.082 0.000 0.916 2 E CB 0.585 30.367 29.700 0.137 0.000 0.993 2 E HN 0.559 nan 8.360 nan 0.000 0.446 3 L N 5.033 126.279 121.223 0.039 0.000 2.408 3 L HA 0.431 4.768 4.340 -0.005 0.000 0.268 3 L C -1.209 175.636 176.870 -0.042 0.000 0.986 3 L CA -1.003 53.879 54.840 0.070 0.000 0.820 3 L CB 1.438 43.500 42.059 0.005 0.000 1.303 3 L HN 0.594 nan 8.230 nan 0.000 0.411 4 W N 4.189 125.452 121.300 -0.060 0.000 2.294 4 W HA 0.572 5.231 4.660 -0.003 0.000 0.314 4 W C -0.901 175.511 176.519 -0.178 0.000 1.044 4 W CA -0.298 56.982 57.345 -0.109 0.000 1.284 4 W CB 1.173 30.555 29.460 -0.131 0.000 1.231 4 W HN 0.137 nan 8.180 nan 0.000 0.419 5 L N 4.369 125.579 121.223 -0.020 0.000 2.275 5 L HA 0.518 4.855 4.340 -0.005 0.000 0.288 5 L C -0.097 176.716 176.870 -0.095 0.000 1.046 5 L CA -0.643 54.150 54.840 -0.078 0.000 0.805 5 L CB 0.979 42.993 42.059 -0.075 0.000 1.193 5 L HN 0.062 nan 8.230 nan 0.000 0.426 6 V N 3.716 123.518 119.914 -0.187 0.000 2.417 6 V HA 0.459 4.575 4.120 -0.005 0.000 0.291 6 V C 0.167 176.212 176.094 -0.082 0.000 1.024 6 V CA -0.825 61.376 62.300 -0.166 0.000 0.861 6 V CB 1.585 33.177 31.823 -0.385 0.000 0.985 6 V HN 0.685 nan 8.190 nan 0.000 0.436 7 R N 3.574 124.036 120.500 -0.064 0.000 2.265 7 R HA 0.328 4.664 4.340 -0.005 0.000 0.314 7 R C 0.246 176.483 176.300 -0.106 0.000 1.053 7 R CA -0.571 55.452 56.100 -0.128 0.000 0.931 7 R CB 0.477 30.694 30.300 -0.137 0.000 1.024 7 R HN 0.989 nan 8.270 nan 0.000 0.457 8 H N 1.917 120.983 119.070 -0.008 0.000 2.913 8 H HA 0.214 4.767 4.556 -0.006 0.000 0.365 8 H C 0.604 175.953 175.328 0.034 0.000 1.155 8 H CA -0.017 56.039 56.048 0.013 0.000 1.417 8 H CB 0.242 29.965 29.762 -0.064 0.000 1.386 8 H HN 0.743 nan 8.280 nan 0.000 0.614 9 G N 0.498 109.447 108.800 0.248 0.000 2.699 9 G HA2 0.160 4.117 3.960 -0.005 0.000 0.246 9 G HA3 0.160 4.117 3.960 -0.005 0.000 0.246 9 G C -0.481 174.572 174.900 0.255 0.000 1.219 9 G CA -0.312 44.894 45.100 0.177 0.000 0.866 9 G HN 0.996 nan 8.290 nan 0.000 0.572 10 E N -1.327 118.965 120.200 0.153 0.000 2.404 10 E HA 0.432 4.779 4.350 -0.005 0.000 0.261 10 E C 0.356 177.039 176.600 0.138 0.000 1.074 10 E CA -0.198 56.295 56.400 0.155 0.000 0.917 10 E CB 0.691 30.452 29.700 0.101 0.000 0.965 10 E HN 0.510 nan 8.360 nan 0.000 0.433 11 T N -0.499 114.144 114.554 0.148 0.000 2.883 11 T HA 0.293 4.640 4.350 -0.005 0.000 0.284 11 T C 1.051 175.822 174.700 0.118 0.000 1.041 11 T CA -0.977 61.175 62.100 0.087 0.000 1.007 11 T CB 0.594 69.491 68.868 0.048 0.000 1.220 11 T HN 0.493 nan 8.240 nan 0.000 0.552 12 L N -0.965 120.315 121.223 0.095 0.000 2.131 12 L HA 0.005 4.342 4.340 -0.005 0.000 0.210 12 L C 2.187 179.258 176.870 0.335 0.000 1.092 12 L CA 1.228 56.171 54.840 0.171 0.000 0.759 12 L CB -0.382 41.767 42.059 0.150 0.000 0.903 12 L HN 0.664 nan 8.230 nan 0.000 0.435 13 W N 0.421 121.757 121.300 0.060 0.000 2.595 13 W HA -0.056 4.601 4.660 -0.005 0.000 0.257 13 W C 2.192 178.748 176.519 0.061 0.000 1.267 13 W CA 0.457 57.838 57.345 0.060 0.000 1.300 13 W CB -1.108 28.395 29.460 0.072 0.000 1.120 13 W HN 0.267 nan 8.180 nan 0.000 0.618 14 N N -0.147 118.725 118.700 0.287 0.000 2.270 14 N HA -0.125 4.612 4.740 -0.005 0.000 0.181 14 N C 1.904 177.483 175.510 0.114 0.000 1.016 14 N CA 0.991 54.147 53.050 0.177 0.000 0.870 14 N CB -0.237 38.348 38.487 0.163 0.000 0.979 14 N HN 0.072 nan 8.380 nan 0.000 0.431 15 R N 1.533 122.108 120.500 0.126 0.000 2.093 15 R HA -0.003 4.334 4.340 -0.005 0.000 0.224 15 R C 1.258 177.603 176.300 0.076 0.000 1.101 15 R CA 1.195 57.347 56.100 0.087 0.000 0.979 15 R CB 0.108 30.462 30.300 0.090 0.000 0.877 15 R HN 0.252 nan 8.270 nan 0.000 0.441 16 E N -0.674 119.587 120.200 0.101 0.000 2.371 16 E HA 0.056 4.402 4.350 -0.005 0.000 0.194 16 E C 0.328 176.932 176.600 0.008 0.000 1.012 16 E CA 0.468 56.898 56.400 0.051 0.000 0.860 16 E CB 0.439 30.171 29.700 0.053 0.000 0.811 16 E HN 0.633 nan 8.360 nan 0.000 0.502 17 G N 2.165 110.980 108.800 0.025 0.000 2.248 17 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.263 17 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.263 17 G C -0.226 174.659 174.900 -0.026 0.000 1.082 17 G CA 0.084 45.190 45.100 0.011 0.000 0.863 17 G HN 0.091 nan 8.290 nan 0.000 0.495 18 R N -0.853 119.582 120.500 -0.109 0.000 2.604 18 R HA 0.581 4.918 4.340 -0.005 0.000 0.287 18 R C 0.784 176.988 176.300 -0.160 0.000 0.970 18 R CA -1.026 54.890 56.100 -0.306 0.000 0.946 18 R CB 1.250 31.005 30.300 -0.908 0.000 1.127 18 R HN 0.214 nan 8.270 nan 0.000 0.473 19 L N 3.763 124.837 121.223 -0.249 0.000 2.562 19 L HA 0.036 4.372 4.340 -0.005 0.000 0.271 19 L C -0.341 176.553 176.870 0.039 0.000 1.167 19 L CA -0.030 54.609 54.840 -0.334 0.000 0.917 19 L CB 0.029 41.550 42.059 -0.896 0.000 1.187 19 L HN 0.287 nan 8.230 nan 0.000 0.482 20 L N 4.261 125.695 121.223 0.352 0.000 2.294 20 L HA 0.621 4.958 4.340 -0.005 0.000 0.283 20 L C 0.290 177.546 176.870 0.642 0.000 1.015 20 L CA 0.353 55.561 54.840 0.614 0.000 0.831 20 L CB 1.241 43.631 42.059 0.552 0.000 1.217 20 L HN 0.527 nan 8.230 nan 0.000 0.420 21 G N 3.156 112.335 108.800 0.632 0.000 2.694 21 G HA2 0.047 4.004 3.960 -0.005 0.000 0.212 21 G HA3 0.047 4.004 3.960 -0.005 0.000 0.212 21 G C -0.197 174.952 174.900 0.416 0.000 2.030 21 G CA -0.003 45.373 45.100 0.460 0.000 0.731 21 G HN 0.592 nan 8.290 nan 0.000 0.795 22 W N 2.311 123.652 121.300 0.068 0.000 3.256 22 W HA 0.381 5.038 4.660 -0.005 0.000 0.269 22 W C 0.585 177.080 176.519 -0.040 0.000 1.310 22 W CA -0.729 56.573 57.345 -0.072 0.000 1.673 22 W CB -0.883 28.424 29.460 -0.255 0.000 1.115 22 W HN -0.036 nan 8.180 nan 0.000 0.686 23 T N 1.398 116.085 114.554 0.222 0.000 2.829 23 T HA -0.082 4.265 4.350 -0.005 0.000 0.293 23 T C -0.004 174.660 174.700 -0.059 0.000 0.970 23 T CA 0.260 62.386 62.100 0.043 0.000 1.168 23 T CB 0.581 69.396 68.868 -0.088 0.000 0.911 23 T HN -0.174 nan 8.240 nan 0.000 0.535 24 D N 4.281 124.632 120.400 -0.081 0.000 2.688 24 D HA 0.176 4.813 4.640 -0.005 0.000 0.228 24 D C 0.074 176.281 176.300 -0.156 0.000 1.116 24 D CA -0.124 53.813 54.000 -0.104 0.000 1.023 24 D CB -0.396 40.352 40.800 -0.086 0.000 1.100 24 D HN 0.435 nan 8.370 nan 0.000 0.487 25 L N 2.661 123.755 121.223 -0.215 0.000 2.417 25 L HA 0.380 4.717 4.340 -0.005 0.000 0.268 25 L C -1.662 175.104 176.870 -0.173 0.000 1.158 25 L CA -1.549 53.141 54.840 -0.250 0.000 0.819 25 L CB 0.868 42.707 42.059 -0.367 0.000 1.112 25 L HN 0.175 nan 8.230 nan 0.000 0.458 26 P HA 0.263 nan 4.420 nan 0.000 0.281 26 P C -0.799 176.452 177.300 -0.082 0.000 1.264 26 P CA -0.656 62.383 63.100 -0.102 0.000 0.824 26 P CB 1.172 32.825 31.700 -0.079 0.000 1.092 27 L N 0.559 121.746 121.223 -0.060 0.000 2.464 27 L HA 0.235 4.572 4.340 -0.005 0.000 0.264 27 L C 1.648 178.513 176.870 -0.008 0.000 1.199 27 L CA -0.182 54.645 54.840 -0.022 0.000 0.818 27 L CB 0.173 42.227 42.059 -0.009 0.000 1.102 27 L HN 0.509 nan 8.230 nan 0.000 0.473 28 T N -1.523 113.040 114.554 0.016 0.000 2.810 28 T HA 0.382 4.729 4.350 -0.005 0.000 0.277 28 T C 1.097 175.808 174.700 0.018 0.000 0.973 28 T CA -0.174 61.938 62.100 0.019 0.000 0.949 28 T CB 1.265 70.154 68.868 0.035 0.000 1.075 28 T HN 0.612 nan 8.240 nan 0.000 0.537 29 A N -0.013 122.817 122.820 0.017 0.000 1.933 29 A HA -0.051 4.266 4.320 -0.005 0.000 0.218 29 A C 2.256 179.853 177.584 0.022 0.000 1.175 29 A CA 1.940 53.987 52.037 0.015 0.000 0.628 29 A CB -1.194 17.815 19.000 0.014 0.000 0.814 29 A HN 0.931 nan 8.150 nan 0.000 0.444 30 E N 0.184 120.401 120.200 0.028 0.000 2.106 30 E HA -0.033 4.314 4.350 -0.005 0.000 0.192 30 E C 1.970 178.594 176.600 0.040 0.000 0.984 30 E CA 1.438 57.858 56.400 0.033 0.000 0.806 30 E CB -0.839 28.882 29.700 0.035 0.000 0.750 30 E HN 0.395 nan 8.360 nan 0.000 0.458 31 G N 0.431 109.258 108.800 0.046 0.000 2.422 31 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 31 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 31 G C 1.423 176.352 174.900 0.049 0.000 1.146 31 G CA 0.810 45.946 45.100 0.059 0.000 0.769 31 G HN 0.348 nan 8.290 nan 0.000 0.547 32 E N 0.512 120.731 120.200 0.031 0.000 2.106 32 E HA 0.004 4.351 4.350 -0.005 0.000 0.192 32 E C 2.948 179.565 176.600 0.028 0.000 0.984 32 E CA 0.622 57.035 56.400 0.022 0.000 0.806 32 E CB -0.151 29.555 29.700 0.009 0.000 0.750 32 E HN 0.405 nan 8.360 nan 0.000 0.458 33 A N 1.494 124.331 122.820 0.028 0.000 1.902 33 A HA -0.269 4.047 4.320 -0.005 0.000 0.217 33 A C 2.074 179.681 177.584 0.038 0.000 1.181 33 A CA 1.492 53.546 52.037 0.029 0.000 0.623 33 A CB -0.488 18.528 19.000 0.026 0.000 0.818 33 A HN 0.178 nan 8.150 nan 0.000 0.443 34 Q N -0.657 119.171 119.800 0.046 0.000 2.084 34 Q HA -0.098 4.239 4.340 -0.005 0.000 0.202 34 Q C 2.409 178.451 176.000 0.070 0.000 0.978 34 Q CA 1.389 57.225 55.803 0.055 0.000 0.844 34 Q CB -0.404 28.369 28.738 0.059 0.000 0.898 34 Q HN 0.692 nan 8.270 nan 0.000 0.426 35 A N 1.364 124.227 122.820 0.072 0.000 1.902 35 A HA -0.190 4.126 4.320 -0.005 0.000 0.217 35 A C 1.994 179.628 177.584 0.083 0.000 1.181 35 A CA 1.233 53.323 52.037 0.088 0.000 0.623 35 A CB -0.363 18.674 19.000 0.062 0.000 0.818 35 A HN 0.212 nan 8.150 nan 0.000 0.443 36 R N -0.733 119.800 120.500 0.055 0.000 2.096 36 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 36 R C 2.271 178.603 176.300 0.053 0.000 1.127 36 R CA 1.238 57.365 56.100 0.045 0.000 0.968 36 R CB -0.310 30.006 30.300 0.027 0.000 0.861 36 R HN 0.456 nan 8.270 nan 0.000 0.440 37 R N 0.668 121.201 120.500 0.055 0.000 2.193 37 R HA -0.052 4.284 4.340 -0.005 0.000 0.229 37 R C 2.128 178.469 176.300 0.069 0.000 1.110 37 R CA 0.860 56.992 56.100 0.053 0.000 0.988 37 R CB -0.196 30.133 30.300 0.048 0.000 0.871 37 R HN 0.245 nan 8.270 nan 0.000 0.458 38 L N 0.583 121.864 121.223 0.097 0.000 2.291 38 L HA -0.042 4.295 4.340 -0.005 0.000 0.214 38 L C 1.126 178.081 176.870 0.142 0.000 1.120 38 L CA 0.580 55.497 54.840 0.128 0.000 0.799 38 L CB -0.200 41.969 42.059 0.184 0.000 0.925 38 L HN 0.014 nan 8.230 nan 0.000 0.446 39 K N 0.566 121.039 120.400 0.122 0.000 2.436 39 K HA 0.148 4.465 4.320 -0.005 0.000 0.282 39 K C 1.014 177.639 176.600 0.042 0.000 1.044 39 K CA 0.867 57.209 56.287 0.091 0.000 1.028 39 K CB 0.250 32.776 32.500 0.044 0.000 0.919 39 K HN 0.230 nan 8.250 nan 0.000 0.474 40 G N 2.608 111.421 108.800 0.021 0.000 2.234 40 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.235 40 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.235 40 G C 0.689 175.585 174.900 -0.006 0.000 0.997 40 G CA 0.284 45.379 45.100 -0.009 0.000 0.623 40 G HN 0.741 nan 8.290 nan 0.000 0.514 41 A N -0.292 122.538 122.820 0.017 0.000 2.220 41 A HA 0.744 5.060 4.320 -0.005 0.000 0.211 41 A C 1.013 178.554 177.584 -0.072 0.000 1.176 41 A CA 0.610 52.649 52.037 0.003 0.000 0.834 41 A CB 0.138 19.163 19.000 0.043 0.000 0.868 41 A HN 0.575 nan 8.150 nan 0.000 0.488 42 L N 1.341 122.526 121.223 -0.064 0.000 2.334 42 L HA 0.396 4.732 4.340 -0.005 0.000 0.275 42 L C -2.152 174.583 176.870 -0.225 0.000 1.036 42 L CA -2.298 52.405 54.840 -0.229 0.000 0.807 42 L CB 1.470 43.529 42.059 0.000 0.000 1.231 42 L HN 0.082 nan 8.230 nan 0.000 0.438 43 P HA 0.090 nan 4.420 nan 0.000 0.274 43 P C -0.781 176.489 177.300 -0.050 0.000 1.237 43 P CA -0.464 62.456 63.100 -0.299 0.000 0.793 43 P CB 0.767 32.193 31.700 -0.458 0.000 0.977 44 S N 1.421 117.095 115.700 -0.043 0.000 3.072 44 S HA 0.307 4.774 4.470 -0.005 0.000 0.306 44 S C 0.282 174.911 174.600 0.049 0.000 1.207 44 S CA -0.231 57.960 58.200 -0.015 0.000 1.008 44 S CB -1.059 62.102 63.200 -0.066 0.000 1.390 44 S HN 0.267 nan 8.310 nan 0.000 0.523 45 L N 2.421 123.737 121.223 0.156 0.000 2.327 45 L HA 0.568 4.905 4.340 -0.005 0.000 0.258 45 L C -2.402 174.584 176.870 0.194 0.000 1.024 45 L CA -2.874 52.050 54.840 0.141 0.000 0.825 45 L CB 1.542 43.672 42.059 0.118 0.000 1.386 45 L HN 0.195 nan 8.230 nan 0.000 0.417 46 P HA 0.150 nan 4.420 nan 0.000 0.267 46 P C -1.274 176.064 177.300 0.063 0.000 1.201 46 P CA -0.009 63.131 63.100 0.068 0.000 0.775 46 P CB 0.620 32.358 31.700 0.063 0.000 0.854 47 A N 2.022 124.799 122.820 -0.072 0.000 2.413 47 A HA 0.819 5.136 4.320 -0.005 0.000 0.307 47 A C -1.315 176.084 177.584 -0.308 0.000 1.087 47 A CA -0.394 51.631 52.037 -0.019 0.000 0.750 47 A CB 0.857 19.982 19.000 0.209 0.000 1.296 47 A HN 0.374 nan 8.150 nan 0.000 0.423 48 F N 0.117 120.216 119.950 0.249 0.000 2.588 48 F HA 0.779 5.304 4.527 -0.004 0.000 0.314 48 F C 0.482 176.445 175.800 0.273 0.000 1.069 48 F CA -0.298 57.885 58.000 0.305 0.000 0.931 48 F CB 2.658 41.903 39.000 0.408 0.000 1.260 48 F HN 0.596 nan 8.300 nan 0.000 0.465 49 S N 0.446 116.379 115.700 0.390 0.000 2.550 49 S HA 0.513 4.980 4.470 -0.005 0.000 0.270 49 S C -0.872 173.815 174.600 0.146 0.000 1.145 49 S CA -0.647 57.704 58.200 0.252 0.000 0.852 49 S CB 1.535 64.830 63.200 0.157 0.000 1.119 49 S HN 0.846 nan 8.310 nan 0.000 0.465 50 S N 1.332 117.099 115.700 0.112 0.000 2.573 50 S HA 0.113 4.580 4.470 -0.005 0.000 0.277 50 S C 0.955 175.579 174.600 0.041 0.000 1.346 50 S CA 0.551 58.809 58.200 0.096 0.000 1.034 50 S CB 0.305 63.686 63.200 0.302 0.000 0.879 50 S HN 0.800 nan 8.310 nan 0.000 0.528 51 D N 2.901 123.284 120.400 -0.027 0.000 2.349 51 D HA 0.004 4.640 4.640 -0.005 0.000 0.224 51 D C 0.602 176.855 176.300 -0.078 0.000 1.029 51 D CA 0.045 54.003 54.000 -0.071 0.000 0.879 51 D CB -0.369 40.359 40.800 -0.120 0.000 0.906 51 D HN 0.477 nan 8.370 nan 0.000 0.528 52 L N 0.911 122.109 121.223 -0.043 0.000 2.456 52 L HA 0.004 4.341 4.340 -0.005 0.000 0.272 52 L C 1.813 178.652 176.870 -0.052 0.000 1.189 52 L CA -0.740 54.072 54.840 -0.046 0.000 0.846 52 L CB 0.892 42.971 42.059 0.032 0.000 1.111 52 L HN -0.071 nan 8.230 nan 0.000 0.475 53 L N 3.873 125.048 121.223 -0.080 0.000 1.997 53 L HA -0.270 4.067 4.340 -0.005 0.000 0.216 53 L C 2.864 179.666 176.870 -0.114 0.000 1.074 53 L CA 2.111 56.895 54.840 -0.093 0.000 0.763 53 L CB -0.578 41.424 42.059 -0.095 0.000 0.890 53 L HN 0.767 nan 8.230 nan 0.000 0.434 54 R N -0.468 119.937 120.500 -0.159 0.000 2.127 54 R HA -0.129 4.208 4.340 -0.005 0.000 0.238 54 R C 1.997 178.179 176.300 -0.198 0.000 1.134 54 R CA 1.493 57.452 56.100 -0.235 0.000 0.975 54 R CB -1.091 28.922 30.300 -0.478 0.000 0.865 54 R HN 0.455 nan 8.270 nan 0.000 0.447 55 A N 1.749 124.465 122.820 -0.174 0.000 1.874 55 A HA -0.015 4.301 4.320 -0.005 0.000 0.214 55 A C 2.264 179.792 177.584 -0.093 0.000 1.189 55 A CA 0.820 52.803 52.037 -0.091 0.000 0.615 55 A CB -0.325 18.613 19.000 -0.102 0.000 0.830 55 A HN 0.289 nan 8.150 nan 0.000 0.443 56 R N -0.940 119.500 120.500 -0.100 0.000 2.091 56 R HA -0.164 4.173 4.340 -0.005 0.000 0.238 56 R C 2.424 178.625 176.300 -0.165 0.000 1.136 56 R CA 1.727 57.749 56.100 -0.130 0.000 0.959 56 R CB -0.279 29.963 30.300 -0.096 0.000 0.856 56 R HN 0.408 nan 8.270 nan 0.000 0.437 57 R N 0.523 120.947 120.500 -0.126 0.000 2.115 57 R HA -0.054 4.282 4.340 -0.005 0.000 0.230 57 R C 1.902 178.131 176.300 -0.118 0.000 1.111 57 R CA 1.870 57.905 56.100 -0.108 0.000 0.976 57 R CB -0.662 29.590 30.300 -0.080 0.000 0.870 57 R HN 0.091 nan 8.270 nan 0.000 0.445 58 T N 0.129 114.614 114.554 -0.115 0.000 2.777 58 T HA -0.057 4.290 4.350 -0.005 0.000 0.266 58 T C 1.743 176.269 174.700 -0.290 0.000 1.040 58 T CA 1.423 63.478 62.100 -0.075 0.000 1.141 58 T CB -0.434 68.481 68.868 0.079 0.000 0.868 58 T HN 0.416 nan 8.240 nan 0.000 0.444 59 A N 1.298 123.692 122.820 -0.709 0.000 1.902 59 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 59 A C 2.198 179.499 177.584 -0.472 0.000 1.181 59 A CA 1.969 53.183 52.037 -1.373 0.000 0.623 59 A CB -0.597 17.615 19.000 -1.313 0.000 0.818 59 A HN 0.630 nan 8.150 nan 0.000 0.443 60 E N -0.102 119.935 120.200 -0.272 0.000 2.031 60 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 60 E C 1.886 178.442 176.600 -0.074 0.000 0.994 60 E CA 1.153 57.475 56.400 -0.130 0.000 0.800 60 E CB -0.228 29.408 29.700 -0.107 0.000 0.752 60 E HN 0.606 nan 8.360 nan 0.000 0.447 61 L N 0.304 121.488 121.223 -0.064 0.000 2.201 61 L HA -0.078 4.259 4.340 -0.005 0.000 0.212 61 L C 2.355 179.242 176.870 0.028 0.000 1.105 61 L CA 0.762 55.592 54.840 -0.017 0.000 0.775 61 L CB -0.242 41.813 42.059 -0.007 0.000 0.913 61 L HN 0.205 nan 8.230 nan 0.000 0.440 62 A N -0.430 122.432 122.820 0.070 0.000 2.238 62 A HA 0.292 4.609 4.320 -0.005 0.000 0.208 62 A C 1.668 179.391 177.584 0.232 0.000 1.177 62 A CA 0.729 52.901 52.037 0.225 0.000 0.804 62 A CB -0.376 18.880 19.000 0.425 0.000 0.823 62 A HN 0.506 nan 8.150 nan 0.000 0.482 63 G N -2.166 106.676 108.800 0.071 0.000 2.130 63 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.216 63 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.216 63 G C -0.119 174.613 174.900 -0.280 0.000 0.999 63 G CA 0.132 45.162 45.100 -0.117 0.000 0.686 63 G HN 0.342 nan 8.290 nan 0.000 0.515 64 F N 0.236 120.133 119.950 -0.089 0.000 2.541 64 F HA 0.720 5.246 4.527 -0.002 0.000 0.331 64 F C 0.793 176.521 175.800 -0.121 0.000 1.057 64 F CA -0.845 57.111 58.000 -0.074 0.000 0.975 64 F CB 2.405 41.404 39.000 -0.002 0.000 1.246 64 F HN -0.055 nan 8.300 nan 0.000 0.484 65 S N 2.407 118.174 115.700 0.111 0.000 2.060 65 S HA 0.274 4.741 4.470 -0.005 0.000 0.156 65 S C -2.527 172.085 174.600 0.020 0.000 1.690 65 S CA -0.996 57.213 58.200 0.015 0.000 1.238 65 S CB -0.009 63.180 63.200 -0.018 0.000 1.150 65 S HN 0.303 nan 8.310 nan 0.000 0.437 66 P HA 0.224 nan 4.420 nan 0.000 0.272 66 P C -0.429 176.852 177.300 -0.032 0.000 1.223 66 P CA -0.554 62.546 63.100 0.001 0.000 0.784 66 P CB 0.816 32.550 31.700 0.057 0.000 0.923 67 R N 2.101 122.563 120.500 -0.064 0.000 2.308 67 R HA 0.376 4.713 4.340 -0.005 0.000 0.305 67 R C -0.163 176.193 176.300 0.094 0.000 1.053 67 R CA -0.554 55.541 56.100 -0.008 0.000 0.957 67 R CB 0.090 30.422 30.300 0.052 0.000 1.022 67 R HN 0.446 nan 8.270 nan 0.000 0.461 68 L N 4.954 126.135 121.223 -0.071 0.000 2.349 68 L HA 0.329 4.666 4.340 -0.005 0.000 0.275 68 L C -0.888 175.806 176.870 -0.294 0.000 1.115 68 L CA -0.428 54.364 54.840 -0.081 0.000 0.820 68 L CB 0.613 42.609 42.059 -0.106 0.000 1.135 68 L HN 0.645 nan 8.230 nan 0.000 0.445 69 Y N 2.375 122.685 120.300 0.018 0.000 2.332 69 Y HA 0.260 4.807 4.550 -0.006 0.000 0.325 69 Y C -1.891 173.910 175.900 -0.164 0.000 1.054 69 Y CA -1.509 56.557 58.100 -0.056 0.000 1.119 69 Y CB 1.780 40.178 38.460 -0.102 0.000 1.168 69 Y HN 0.385 nan 8.280 nan 0.000 0.439 70 P HA -0.104 nan 4.420 nan 0.000 0.225 70 P C 0.705 177.937 177.300 -0.115 0.000 1.148 70 P CA 1.250 64.273 63.100 -0.129 0.000 0.779 70 P CB 0.467 32.072 31.700 -0.158 0.000 0.780 71 E N -0.744 119.398 120.200 -0.096 0.000 2.333 71 E HA -0.085 4.262 4.350 -0.005 0.000 0.198 71 E C 1.427 177.855 176.600 -0.287 0.000 1.007 71 E CA 0.712 57.016 56.400 -0.161 0.000 0.845 71 E CB -0.747 28.858 29.700 -0.158 0.000 0.766 71 E HN 0.286 nan 8.360 nan 0.000 0.507 72 L N 0.355 121.376 121.223 -0.336 0.000 2.611 72 L HA 0.124 4.461 4.340 -0.005 0.000 0.229 72 L C 0.709 177.614 176.870 0.057 0.000 1.137 72 L CA -0.220 54.480 54.840 -0.234 0.000 0.901 72 L CB 0.120 42.018 42.059 -0.267 0.000 1.098 72 L HN -0.044 nan 8.230 nan 0.000 0.456 73 R N 0.949 121.464 120.500 0.025 0.000 2.734 73 R HA 0.002 4.339 4.340 -0.005 0.000 0.266 73 R C 0.461 176.831 176.300 0.116 0.000 1.044 73 R CA -0.117 55.977 56.100 -0.010 0.000 1.128 73 R CB 0.557 30.754 30.300 -0.171 0.000 1.010 73 R HN -0.006 nan 8.270 nan 0.000 0.461 74 E N 1.751 121.779 120.200 -0.287 0.000 2.410 74 E HA -0.007 4.340 4.350 -0.005 0.000 0.255 74 E C -0.232 176.391 176.600 0.038 0.000 1.194 74 E CA -0.142 56.210 56.400 -0.079 0.000 0.955 74 E CB 0.467 30.015 29.700 -0.254 0.000 0.988 74 E HN 0.437 nan 8.360 nan 0.000 0.461 75 I N 2.210 122.456 120.570 -0.540 0.000 2.813 75 I HA -0.033 4.134 4.170 -0.005 0.000 0.287 75 I C -0.143 175.549 176.117 -0.708 0.000 1.196 75 I CA -0.098 60.651 61.300 -0.918 0.000 1.421 75 I CB 0.371 37.440 38.000 -1.552 0.000 1.365 75 I HN 0.598 nan 8.210 nan 0.000 0.591 76 H N 7.413 125.943 119.070 -0.901 0.000 2.846 76 H HA 0.186 4.739 4.556 -0.005 0.000 0.278 76 H C -0.141 174.765 175.328 -0.703 0.000 1.117 76 H CA -0.431 54.906 56.048 -1.185 0.000 1.406 76 H CB 0.368 29.083 29.762 -1.746 0.000 1.445 76 H HN 0.476 nan 8.280 nan 0.000 0.469 77 F N 3.326 123.172 119.950 -0.173 0.000 2.802 77 F HA 0.112 4.636 4.527 -0.005 0.000 0.300 77 F C 2.093 177.705 175.800 -0.313 0.000 1.168 77 F CA 0.824 58.728 58.000 -0.159 0.000 1.433 77 F CB -0.385 38.627 39.000 0.019 0.000 1.115 77 F HN 0.879 nan 8.300 nan 0.000 0.582 78 G N 1.115 109.630 108.800 -0.475 0.000 2.634 78 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.309 78 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.309 78 G C 1.402 176.241 174.900 -0.102 0.000 1.265 78 G CA 0.574 45.408 45.100 -0.445 0.000 0.998 78 G HN 0.564 nan 8.290 nan 0.000 0.551 79 A N -0.686 122.064 122.820 -0.118 0.000 2.225 79 A HA 0.275 4.592 4.320 -0.005 0.000 0.215 79 A C 2.369 179.913 177.584 -0.067 0.000 1.164 79 A CA 2.227 54.223 52.037 -0.069 0.000 0.710 79 A CB -0.353 18.592 19.000 -0.092 0.000 0.780 79 A HN 0.620 nan 8.150 nan 0.000 0.473 80 M N -0.090 119.471 119.600 -0.065 0.000 2.495 80 M HA 0.081 4.558 4.480 -0.005 0.000 0.237 80 M C -0.248 176.015 176.300 -0.062 0.000 1.131 80 M CA 0.047 55.294 55.300 -0.090 0.000 1.032 80 M CB 0.151 32.692 32.600 -0.098 0.000 1.513 80 M HN 0.193 nan 8.290 nan 0.000 0.488 81 E N 1.317 121.563 120.200 0.076 0.000 2.529 81 E HA 0.007 4.354 4.350 -0.005 0.000 0.259 81 E C 1.151 177.778 176.600 0.044 0.000 0.966 81 E CA 1.123 57.632 56.400 0.182 0.000 0.937 81 E CB 0.435 30.326 29.700 0.319 0.000 0.923 81 E HN 0.590 nan 8.360 nan 0.000 0.468 82 G N 2.156 110.877 108.800 -0.133 0.000 2.205 82 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.261 82 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.261 82 G C 0.501 175.050 174.900 -0.585 0.000 0.980 82 G CA 0.236 44.866 45.100 -0.782 0.000 0.632 82 G HN 0.822 nan 8.290 nan 0.000 0.533 83 A N 0.396 123.004 122.820 -0.354 0.000 2.477 83 A HA 0.627 4.943 4.320 -0.005 0.000 0.246 83 A C 0.792 178.215 177.584 -0.268 0.000 1.078 83 A CA -0.027 51.844 52.037 -0.277 0.000 0.770 83 A CB 0.273 19.134 19.000 -0.231 0.000 1.011 83 A HN 0.894 nan 8.150 nan 0.000 0.494 84 L N 3.234 124.333 121.223 -0.208 0.000 2.462 84 L HA -0.050 4.287 4.340 -0.005 0.000 0.272 84 L C 1.466 178.305 176.870 -0.052 0.000 1.166 84 L CA -0.202 54.562 54.840 -0.126 0.000 0.880 84 L CB 0.593 42.590 42.059 -0.103 0.000 1.142 84 L HN 1.043 nan 8.230 nan 0.000 0.473 85 W N 3.831 125.036 121.300 -0.158 0.000 2.321 85 W HA -0.222 4.435 4.660 -0.005 0.000 0.306 85 W C 1.669 178.142 176.519 -0.078 0.000 1.217 85 W CA 1.874 59.148 57.345 -0.118 0.000 1.257 85 W CB 0.174 29.578 29.460 -0.094 0.000 1.145 85 W HN 0.760 nan 8.180 nan 0.000 0.509 86 E N -0.747 119.499 120.200 0.076 0.000 2.086 86 E HA -0.287 4.059 4.350 -0.005 0.000 0.200 86 E C 1.968 178.489 176.600 -0.132 0.000 1.012 86 E CA 2.816 59.209 56.400 -0.011 0.000 0.812 86 E CB -0.400 29.317 29.700 0.028 0.000 0.743 86 E HN 0.283 nan 8.360 nan 0.000 0.453 87 T N -1.150 113.327 114.554 -0.129 0.000 3.169 87 T HA 0.095 4.442 4.350 -0.005 0.000 0.250 87 T C 0.555 175.155 174.700 -0.167 0.000 1.111 87 T CA -0.339 61.686 62.100 -0.125 0.000 1.010 87 T CB -0.005 68.805 68.868 -0.096 0.000 0.984 87 T HN -0.127 nan 8.240 nan 0.000 0.537 88 L N 3.059 124.114 121.223 -0.279 0.000 2.455 88 L HA 0.243 4.580 4.340 -0.005 0.000 0.272 88 L C 0.462 177.219 176.870 -0.189 0.000 1.174 88 L CA 0.026 54.692 54.840 -0.291 0.000 0.869 88 L CB 0.255 41.974 42.059 -0.568 0.000 1.130 88 L HN 0.246 nan 8.230 nan 0.000 0.474 89 D N 6.312 126.713 120.400 0.003 0.000 2.472 89 D HA -0.036 4.601 4.640 -0.005 0.000 0.237 89 D C -1.651 174.617 176.300 -0.054 0.000 1.141 89 D CA -0.999 53.021 54.000 0.034 0.000 0.875 89 D CB 1.538 42.452 40.800 0.191 0.000 1.192 89 D HN 0.381 nan 8.370 nan 0.000 0.450 90 P HA -0.217 nan 4.420 nan 0.000 0.217 90 P C 1.223 178.452 177.300 -0.119 0.000 1.162 90 P CA 1.930 64.965 63.100 -0.108 0.000 0.901 90 P CB -0.064 31.585 31.700 -0.085 0.000 0.793 91 R N -2.082 118.309 120.500 -0.181 0.000 2.193 91 R HA -0.132 4.204 4.340 -0.005 0.000 0.229 91 R C 1.826 178.008 176.300 -0.198 0.000 1.110 91 R CA 1.411 57.379 56.100 -0.219 0.000 0.988 91 R CB -1.383 28.717 30.300 -0.333 0.000 0.871 91 R HN 0.220 nan 8.270 nan 0.000 0.458 92 Y N 1.647 121.929 120.300 -0.031 0.000 2.269 92 Y HA 0.106 4.653 4.550 -0.005 0.000 0.294 92 Y C 2.272 178.062 175.900 -0.185 0.000 1.120 92 Y CA 0.599 58.691 58.100 -0.015 0.000 1.159 92 Y CB -0.105 38.366 38.460 0.018 0.000 1.024 92 Y HN -0.061 nan 8.280 nan 0.000 0.532 93 K N 0.294 120.609 120.400 -0.142 0.000 2.026 93 K HA -0.247 4.069 4.320 -0.005 0.000 0.208 93 K C 2.087 178.669 176.600 -0.029 0.000 1.048 93 K CA 1.818 57.910 56.287 -0.325 0.000 0.929 93 K CB -0.191 32.057 32.500 -0.419 0.000 0.713 93 K HN 0.358 nan 8.250 nan 0.000 0.439 94 E N 0.702 120.896 120.200 -0.010 0.000 2.077 94 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 94 E C 1.940 178.580 176.600 0.068 0.000 0.989 94 E CA 1.037 57.465 56.400 0.045 0.000 0.800 94 E CB -0.046 29.664 29.700 0.017 0.000 0.746 94 E HN 0.305 nan 8.360 nan 0.000 0.452 95 A N 1.110 123.958 122.820 0.047 0.000 1.908 95 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 95 A C 2.214 179.812 177.584 0.023 0.000 1.181 95 A CA 1.336 53.415 52.037 0.069 0.000 0.627 95 A CB -0.673 18.425 19.000 0.164 0.000 0.818 95 A HN 0.340 nan 8.150 nan 0.000 0.445 96 L N -0.882 120.310 121.223 -0.051 0.000 2.109 96 L HA -0.105 4.232 4.340 -0.005 0.000 0.207 96 L C 2.565 179.596 176.870 0.269 0.000 1.086 96 L CA 0.729 55.582 54.840 0.021 0.000 0.760 96 L CB -0.406 41.692 42.059 0.064 0.000 0.910 96 L HN 0.376 nan 8.230 nan 0.000 0.437 97 L N -0.511 120.871 121.223 0.265 0.000 2.027 97 L HA -0.177 4.160 4.340 -0.005 0.000 0.206 97 L C 2.591 179.586 176.870 0.208 0.000 1.074 97 L CA 1.328 56.312 54.840 0.241 0.000 0.745 97 L CB -0.379 41.813 42.059 0.221 0.000 0.898 97 L HN 0.226 nan 8.230 nan 0.000 0.433 98 R N -0.990 119.624 120.500 0.190 0.000 2.307 98 R HA -0.055 4.282 4.340 -0.005 0.000 0.199 98 R C 0.201 176.681 176.300 0.299 0.000 1.000 98 R CA -0.039 56.174 56.100 0.188 0.000 1.023 98 R CB -0.020 30.359 30.300 0.132 0.000 0.908 98 R HN 0.078 nan 8.270 nan 0.000 0.473 99 F N 1.630 121.630 119.950 0.083 0.000 3.074 99 F HA -0.294 4.230 4.527 -0.005 0.000 0.287 99 F C -0.732 175.141 175.800 0.122 0.000 0.932 99 F CA 0.859 58.920 58.000 0.103 0.000 0.995 99 F CB -0.902 38.167 39.000 0.116 0.000 0.966 99 F HN 0.124 nan 8.300 nan 0.000 0.721 100 Q N 0.466 120.320 119.800 0.090 0.000 2.289 100 Q HA 0.541 4.878 4.340 -0.005 0.000 0.270 100 Q C 0.308 176.360 176.000 0.086 0.000 1.038 100 Q CA -0.467 55.381 55.803 0.075 0.000 0.812 100 Q CB 2.062 30.864 28.738 0.107 0.000 1.300 100 Q HN 0.615 nan 8.270 nan 0.000 0.427 101 G N 2.388 111.236 108.800 0.081 0.000 2.402 101 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.206 101 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.206 101 G C -1.003 174.036 174.900 0.232 0.000 0.637 101 G CA 0.109 45.278 45.100 0.116 0.000 0.974 101 G HN 0.439 nan 8.290 nan 0.000 0.308 102 F N 3.934 123.894 119.950 0.017 0.000 2.622 102 F HA 0.628 5.152 4.527 -0.005 0.000 0.318 102 F C -0.842 174.999 175.800 0.068 0.000 1.135 102 F CA -1.329 56.708 58.000 0.061 0.000 1.015 102 F CB 1.972 40.988 39.000 0.027 0.000 1.275 102 F HN 0.536 nan 8.300 nan 0.000 0.457 103 H N 6.728 125.453 119.070 -0.574 0.000 2.809 103 H HA 0.366 4.919 4.556 -0.005 0.000 0.268 103 H C -2.923 172.051 175.328 -0.591 0.000 1.403 103 H CA -1.921 53.825 56.048 -0.504 0.000 1.564 103 H CB 1.094 30.717 29.762 -0.232 0.000 1.834 103 H HN 0.410 nan 8.280 nan 0.000 0.613 104 P HA 0.192 nan 4.420 nan 0.000 0.269 104 P C -2.774 174.344 177.300 -0.304 0.000 1.209 104 P CA -1.367 61.440 63.100 -0.489 0.000 0.776 104 P CB 0.498 31.918 31.700 -0.467 0.000 0.876 105 P HA 0.051 nan 4.420 nan 0.000 0.264 105 P C 1.085 178.252 177.300 -0.221 0.000 1.193 105 P CA 1.236 64.195 63.100 -0.235 0.000 0.763 105 P CB -0.115 31.482 31.700 -0.173 0.000 0.810 106 G N 1.813 110.492 108.800 -0.202 0.000 2.168 106 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.263 106 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.263 106 G C 0.578 175.249 174.900 -0.382 0.000 0.977 106 G CA 0.109 45.093 45.100 -0.193 0.000 0.659 106 G HN 0.889 nan 8.290 nan 0.000 0.533 107 G N -1.170 107.375 108.800 -0.425 0.000 3.119 107 G HA2 0.669 4.626 3.960 -0.005 0.000 0.206 107 G HA3 0.669 4.626 3.960 -0.005 0.000 0.206 107 G C -0.600 174.071 174.900 -0.381 0.000 1.313 107 G CA -0.367 44.285 45.100 -0.747 0.000 1.010 107 G HN 0.339 nan 8.290 nan 0.000 0.578 108 E N -0.126 119.801 120.200 -0.455 0.000 2.202 108 E HA 0.444 4.791 4.350 -0.005 0.000 0.272 108 E C -0.140 176.127 176.600 -0.554 0.000 0.951 108 E CA -0.452 55.708 56.400 -0.400 0.000 0.813 108 E CB 1.797 31.326 29.700 -0.285 0.000 1.151 108 E HN 0.509 nan 8.360 nan 0.000 0.398 109 S N 1.672 116.899 115.700 -0.789 0.000 2.617 109 S HA 0.073 4.540 4.470 -0.005 0.000 0.269 109 S C 0.923 175.372 174.600 -0.251 0.000 1.292 109 S CA -0.688 57.113 58.200 -0.665 0.000 1.010 109 S CB 1.062 63.857 63.200 -0.676 0.000 0.944 109 S HN 0.567 nan 8.310 nan 0.000 0.536 110 L N 2.186 123.340 121.223 -0.116 0.000 2.083 110 L HA -0.039 4.298 4.340 -0.005 0.000 0.209 110 L C 2.316 179.177 176.870 -0.015 0.000 1.083 110 L CA 1.964 56.764 54.840 -0.066 0.000 0.752 110 L CB -1.254 40.719 42.059 -0.145 0.000 0.899 110 L HN 0.826 nan 8.230 nan 0.000 0.433 111 S N -0.066 115.611 115.700 -0.038 0.000 2.368 111 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 111 S C 2.092 176.684 174.600 -0.014 0.000 1.030 111 S CA 1.149 59.345 58.200 -0.007 0.000 0.999 111 S CB -0.619 62.579 63.200 -0.003 0.000 0.844 111 S HN 0.703 nan 8.310 nan 0.000 0.459 112 A N 0.837 123.630 122.820 -0.046 0.000 1.930 112 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 112 A C 1.871 179.461 177.584 0.010 0.000 1.175 112 A CA 1.189 53.208 52.037 -0.030 0.000 0.627 112 A CB -0.760 18.197 19.000 -0.072 0.000 0.815 112 A HN 0.483 nan 8.150 nan 0.000 0.443 113 F N 0.829 120.690 119.950 -0.150 0.000 2.075 113 F HA -0.203 4.321 4.527 -0.005 0.000 0.297 113 F C 2.414 178.084 175.800 -0.218 0.000 1.113 113 F CA 2.232 60.142 58.000 -0.151 0.000 1.218 113 F CB -0.713 38.189 39.000 -0.164 0.000 0.984 113 F HN 0.319 nan 8.300 nan 0.000 0.472 114 Q N -0.100 119.505 119.800 -0.326 0.000 2.061 114 Q HA -0.278 4.059 4.340 -0.005 0.000 0.204 114 Q C 2.277 177.925 176.000 -0.587 0.000 0.984 114 Q CA 2.080 57.475 55.803 -0.679 0.000 0.846 114 Q CB -0.444 28.185 28.738 -0.182 0.000 0.902 114 Q HN 0.636 nan 8.270 nan 0.000 0.421 115 E N 0.881 120.974 120.200 -0.177 0.000 2.085 115 E HA -0.281 4.066 4.350 -0.005 0.000 0.194 115 E C 2.056 178.607 176.600 -0.081 0.000 0.994 115 E CA 1.318 57.697 56.400 -0.035 0.000 0.801 115 E CB -0.014 29.696 29.700 0.017 0.000 0.743 115 E HN 0.189 nan 8.360 nan 0.000 0.453 116 R N 0.039 120.456 120.500 -0.140 0.000 2.073 116 R HA -0.137 4.199 4.340 -0.005 0.000 0.234 116 R C 2.231 178.428 176.300 -0.171 0.000 1.134 116 R CA 1.770 57.807 56.100 -0.105 0.000 0.952 116 R CB -0.356 29.905 30.300 -0.064 0.000 0.850 116 R HN 0.125 nan 8.270 nan 0.000 0.433 117 V N 0.662 120.317 119.914 -0.430 0.000 2.270 117 V HA -0.206 3.910 4.120 -0.005 0.000 0.245 117 V C 2.142 178.109 176.094 -0.210 0.000 1.043 117 V CA 1.760 63.784 62.300 -0.460 0.000 1.014 117 V CB -0.617 30.681 31.823 -0.875 0.000 0.645 117 V HN 0.248 nan 8.190 nan 0.000 0.447 118 F N 0.364 120.262 119.950 -0.087 0.000 2.234 118 F HA -0.037 4.487 4.527 -0.006 0.000 0.299 118 F C 2.479 178.301 175.800 0.036 0.000 1.087 118 F CA 1.246 59.252 58.000 0.010 0.000 1.340 118 F CB -0.937 38.145 39.000 0.136 0.000 1.031 118 F HN 0.045 nan 8.300 nan 0.000 0.500 119 R N -0.362 120.240 120.500 0.170 0.000 2.075 119 R HA -0.198 4.138 4.340 -0.005 0.000 0.232 119 R C 2.313 178.639 176.300 0.042 0.000 1.126 119 R CA 1.345 57.507 56.100 0.104 0.000 0.963 119 R CB -0.669 29.674 30.300 0.073 0.000 0.858 119 R HN 0.254 nan 8.270 nan 0.000 0.435 120 F N 1.257 121.138 119.950 -0.114 0.000 2.102 120 F HA -0.141 4.382 4.527 -0.006 0.000 0.298 120 F C 1.771 177.424 175.800 -0.245 0.000 1.105 120 F CA 1.450 59.322 58.000 -0.215 0.000 1.239 120 F CB -0.202 38.646 39.000 -0.253 0.000 0.991 120 F HN -0.029 nan 8.300 nan 0.000 0.474 121 L N -0.017 121.099 121.223 -0.178 0.000 2.083 121 L HA -0.191 4.146 4.340 -0.005 0.000 0.209 121 L C 2.565 179.316 176.870 -0.199 0.000 1.083 121 L CA 1.597 56.225 54.840 -0.353 0.000 0.752 121 L CB -0.931 40.746 42.059 -0.636 0.000 0.899 121 L HN 0.192 nan 8.230 nan 0.000 0.433 122 E N 0.908 121.109 120.200 0.001 0.000 2.153 122 E HA -0.181 4.165 4.350 -0.005 0.000 0.194 122 E C 2.023 178.576 176.600 -0.078 0.000 0.988 122 E CA 1.398 57.841 56.400 0.072 0.000 0.811 122 E CB -0.051 29.713 29.700 0.107 0.000 0.746 122 E HN 0.459 nan 8.360 nan 0.000 0.466 123 G N 0.760 109.431 108.800 -0.216 0.000 2.598 123 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.215 123 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.215 123 G C 0.897 175.584 174.900 -0.355 0.000 1.131 123 G CA -0.244 44.691 45.100 -0.275 0.000 0.785 123 G HN 0.127 nan 8.290 nan 0.000 0.539 124 L N 0.842 121.798 121.223 -0.444 0.000 2.455 124 L HA 0.150 4.487 4.340 -0.005 0.000 0.272 124 L C 1.282 178.049 176.870 -0.171 0.000 1.174 124 L CA -0.451 54.145 54.840 -0.406 0.000 0.869 124 L CB 0.975 42.777 42.059 -0.427 0.000 1.130 124 L HN -0.038 nan 8.230 nan 0.000 0.474 125 K N 2.519 122.857 120.400 -0.103 0.000 2.379 125 K HA 0.362 4.679 4.320 -0.005 0.000 0.194 125 K C 0.155 176.764 176.600 0.014 0.000 1.031 125 K CA 0.263 56.533 56.287 -0.028 0.000 1.037 125 K CB 0.664 33.162 32.500 -0.004 0.000 0.824 125 K HN 0.666 nan 8.250 nan 0.000 0.516 126 A N 1.230 124.071 122.820 0.036 0.000 2.610 126 A HA 0.553 4.870 4.320 -0.005 0.000 0.291 126 A C -2.899 174.745 177.584 0.101 0.000 1.086 126 A CA -1.315 50.764 52.037 0.070 0.000 0.677 126 A CB 0.787 19.837 19.000 0.084 0.000 1.278 126 A HN -0.177 nan 8.150 nan 0.000 0.414 127 P HA 0.366 nan 4.420 nan 0.000 0.263 127 P C -0.230 177.184 177.300 0.190 0.000 1.175 127 P CA 1.050 64.242 63.100 0.153 0.000 0.761 127 P CB 0.655 32.449 31.700 0.157 0.000 0.794 128 A N 2.271 125.226 122.820 0.224 0.000 2.599 128 A HA 0.604 4.921 4.320 -0.005 0.000 0.290 128 A C -1.387 176.332 177.584 0.225 0.000 1.101 128 A CA -0.526 51.667 52.037 0.259 0.000 0.674 128 A CB 1.059 20.314 19.000 0.424 0.000 1.277 128 A HN 0.255 nan 8.150 nan 0.000 0.419 129 V N 1.096 121.085 119.914 0.125 0.000 2.398 129 V HA 0.482 4.599 4.120 -0.005 0.000 0.286 129 V C -0.572 175.473 176.094 -0.081 0.000 1.026 129 V CA -0.237 62.008 62.300 -0.091 0.000 0.868 129 V CB 1.119 32.660 31.823 -0.470 0.000 0.982 129 V HN 0.620 nan 8.190 nan 0.000 0.443 130 L N 5.386 126.526 121.223 -0.139 0.000 2.318 130 L HA 0.530 4.867 4.340 -0.005 0.000 0.277 130 L C -0.905 175.826 176.870 -0.232 0.000 1.008 130 L CA -0.255 54.571 54.840 -0.023 0.000 0.846 130 L CB 1.054 43.148 42.059 0.059 0.000 1.220 130 L HN 0.468 nan 8.230 nan 0.000 0.423 131 F N 2.065 122.010 119.950 -0.009 0.000 2.444 131 F HA 0.409 4.932 4.527 -0.006 0.000 0.360 131 F C 0.877 176.651 175.800 -0.044 0.000 1.106 131 F CA 0.295 58.268 58.000 -0.045 0.000 1.170 131 F CB 1.304 40.265 39.000 -0.066 0.000 1.113 131 F HN 0.446 nan 8.300 nan 0.000 0.521 132 T N 2.029 116.607 114.554 0.041 0.000 2.587 132 T HA 0.408 4.755 4.350 -0.005 0.000 0.282 132 T C -0.911 173.700 174.700 -0.148 0.000 1.018 132 T CA -0.556 61.540 62.100 -0.007 0.000 1.120 132 T CB 0.789 69.704 68.868 0.079 0.000 1.538 132 T HN 0.510 nan 8.240 nan 0.000 0.480 133 H N -1.133 118.035 119.070 0.163 0.000 2.676 133 H HA 0.400 4.953 4.556 -0.005 0.000 0.352 133 H C 1.358 176.723 175.328 0.062 0.000 1.193 133 H CA -0.184 55.956 56.048 0.154 0.000 1.243 133 H CB 1.464 31.390 29.762 0.273 0.000 1.751 133 H HN 0.832 nan 8.280 nan 0.000 0.567 134 G N 0.219 109.096 108.800 0.128 0.000 2.440 134 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 134 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 134 G C 1.612 176.600 174.900 0.147 0.000 1.154 134 G CA 0.858 46.001 45.100 0.072 0.000 0.767 134 G HN 0.669 nan 8.290 nan 0.000 0.552 135 G N 0.068 109.014 108.800 0.242 0.000 2.422 135 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.218 135 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.218 135 G C 1.728 176.928 174.900 0.500 0.000 1.140 135 G CA 1.111 46.397 45.100 0.310 0.000 0.775 135 G HN 0.342 nan 8.290 nan 0.000 0.545 136 V N 0.483 120.675 119.914 0.463 0.000 2.379 136 V HA -0.127 3.990 4.120 -0.005 0.000 0.245 136 V C 2.984 179.155 176.094 0.128 0.000 1.044 136 V CA 1.295 63.773 62.300 0.296 0.000 1.036 136 V CB -0.205 31.741 31.823 0.205 0.000 0.664 136 V HN 0.239 nan 8.190 nan 0.000 0.453 137 V N 0.092 120.065 119.914 0.098 0.000 2.407 137 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 137 V C 2.541 178.644 176.094 0.015 0.000 1.055 137 V CA 2.252 64.568 62.300 0.027 0.000 1.049 137 V CB -0.805 31.018 31.823 -0.001 0.000 0.662 137 V HN 0.478 nan 8.190 nan 0.000 0.455 138 R N 0.147 120.653 120.500 0.011 0.000 2.092 138 R HA -0.108 4.229 4.340 -0.005 0.000 0.231 138 R C 2.326 178.519 176.300 -0.178 0.000 1.119 138 R CA 1.445 57.469 56.100 -0.126 0.000 0.970 138 R CB -0.361 29.817 30.300 -0.203 0.000 0.864 138 R HN 0.484 nan 8.270 nan 0.000 0.440 139 A N 0.298 123.143 122.820 0.042 0.000 1.902 139 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 139 A C 2.224 180.015 177.584 0.346 0.000 1.181 139 A CA 1.574 53.778 52.037 0.277 0.000 0.623 139 A CB -0.504 18.704 19.000 0.347 0.000 0.818 139 A HN 0.217 nan 8.150 nan 0.000 0.443 140 V N 0.039 120.097 119.914 0.240 0.000 2.307 140 V HA -0.231 3.886 4.120 -0.005 0.000 0.245 140 V C 2.571 178.797 176.094 0.221 0.000 1.045 140 V CA 1.872 64.331 62.300 0.265 0.000 1.024 140 V CB -0.761 31.082 31.823 0.034 0.000 0.651 140 V HN 0.560 nan 8.190 nan 0.000 0.449 141 L N -0.577 120.702 121.223 0.093 0.000 2.046 141 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 141 L C 2.817 179.710 176.870 0.038 0.000 1.077 141 L CA 1.695 56.563 54.840 0.046 0.000 0.747 141 L CB -0.599 41.451 42.059 -0.015 0.000 0.896 141 L HN 0.237 nan 8.230 nan 0.000 0.432 142 R N -0.151 120.353 120.500 0.006 0.000 2.096 142 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 142 R C 2.367 178.719 176.300 0.087 0.000 1.127 142 R CA 1.277 57.381 56.100 0.008 0.000 0.968 142 R CB -0.446 29.803 30.300 -0.084 0.000 0.861 142 R HN 0.353 nan 8.270 nan 0.000 0.440 143 A N 0.959 123.876 122.820 0.161 0.000 2.015 143 A HA -0.070 4.247 4.320 -0.005 0.000 0.219 143 A C 1.868 179.459 177.584 0.011 0.000 1.163 143 A CA 0.986 53.086 52.037 0.105 0.000 0.646 143 A CB -0.254 18.797 19.000 0.085 0.000 0.806 143 A HN 0.193 nan 8.150 nan 0.000 0.448 144 L N -0.932 120.320 121.223 0.048 0.000 2.627 144 L HA 0.215 4.552 4.340 -0.005 0.000 0.232 144 L C 1.523 178.383 176.870 -0.017 0.000 1.150 144 L CA 0.416 55.250 54.840 -0.010 0.000 0.917 144 L CB -0.294 41.787 42.059 0.037 0.000 1.104 144 L HN 0.554 nan 8.230 nan 0.000 0.445 145 G N 0.120 108.918 108.800 -0.003 0.000 2.143 145 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.248 145 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.248 145 G C 0.082 174.978 174.900 -0.007 0.000 0.991 145 G CA 0.110 45.207 45.100 -0.005 0.000 0.689 145 G HN 0.485 nan 8.290 nan 0.000 0.522 146 E N -0.254 119.941 120.200 -0.008 0.000 2.299 146 E HA 0.416 4.763 4.350 -0.005 0.000 0.260 146 E C -0.819 175.763 176.600 -0.030 0.000 0.944 146 E CA -1.052 55.338 56.400 -0.018 0.000 0.815 146 E CB 1.120 30.808 29.700 -0.020 0.000 1.252 146 E HN 0.102 nan 8.360 nan 0.000 0.418 147 D N 0.068 120.448 120.400 -0.034 0.000 2.450 147 D HA 0.021 4.658 4.640 -0.005 0.000 0.247 147 D C 0.612 176.874 176.300 -0.064 0.000 1.162 147 D CA 0.300 54.271 54.000 -0.047 0.000 0.879 147 D CB 0.903 41.680 40.800 -0.039 0.000 1.163 147 D HN 0.574 nan 8.370 nan 0.000 0.472 148 G N 3.467 112.208 108.800 -0.099 0.000 3.141 148 G HA2 0.130 4.087 3.960 -0.005 0.000 0.218 148 G HA3 0.130 4.087 3.960 -0.005 0.000 0.218 148 G C 0.582 175.424 174.900 -0.096 0.000 1.170 148 G CA -0.289 44.743 45.100 -0.114 0.000 0.769 148 G HN 0.491 nan 8.290 nan 0.000 0.546 149 L N 1.728 122.900 121.223 -0.085 0.000 2.265 149 L HA 0.558 4.895 4.340 -0.005 0.000 0.288 149 L C -0.074 176.761 176.870 -0.058 0.000 1.058 149 L CA -0.854 53.940 54.840 -0.076 0.000 0.809 149 L CB 1.463 43.471 42.059 -0.084 0.000 1.179 149 L HN -0.030 nan 8.230 nan 0.000 0.429 150 V N 1.598 121.480 119.914 -0.053 0.000 2.962 150 V HA 0.679 4.795 4.120 -0.005 0.000 0.313 150 V C -2.661 173.408 176.094 -0.042 0.000 1.099 150 V CA -2.447 59.827 62.300 -0.042 0.000 0.971 150 V CB 1.763 33.563 31.823 -0.038 0.000 1.028 150 V HN 0.472 nan 8.190 nan 0.000 0.430 151 P HA 0.369 nan 4.420 nan 0.000 0.269 151 P C -2.775 174.509 177.300 -0.028 0.000 1.215 151 P CA -1.034 62.052 63.100 -0.023 0.000 0.780 151 P CB -0.238 31.456 31.700 -0.009 0.000 0.898 152 P HA 0.102 nan 4.420 nan 0.000 0.268 152 P C 0.824 178.125 177.300 0.002 0.000 1.205 152 P CA 1.015 64.095 63.100 -0.034 0.000 0.771 152 P CB 0.232 31.933 31.700 0.001 0.000 0.858 153 G N 1.383 110.188 108.800 0.008 0.000 2.148 153 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.254 153 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.254 153 G C 0.294 175.221 174.900 0.044 0.000 0.981 153 G CA 0.351 45.481 45.100 0.049 0.000 0.670 153 G HN 0.788 nan 8.290 nan 0.000 0.528 154 S N -0.861 114.851 115.700 0.020 0.000 2.747 154 S HA 0.973 5.440 4.470 -0.005 0.000 0.300 154 S C 0.039 174.652 174.600 0.022 0.000 1.121 154 S CA 0.407 58.623 58.200 0.027 0.000 0.995 154 S CB 2.671 65.878 63.200 0.012 0.000 1.113 154 S HN 1.962 nan 8.310 nan 0.000 0.547 155 A N 0.088 122.936 122.820 0.047 0.000 2.527 155 A HA 0.854 5.171 4.320 -0.005 0.000 0.293 155 A C -0.673 176.925 177.584 0.024 0.000 1.117 155 A CA -0.536 51.533 52.037 0.054 0.000 0.723 155 A CB 1.521 20.614 19.000 0.155 0.000 1.313 155 A HN 2.001 nan 8.150 nan 0.000 0.411 156 V N -1.908 117.984 119.914 -0.036 0.000 2.623 156 V HA 0.882 4.999 4.120 -0.005 0.000 0.304 156 V C -0.136 175.769 176.094 -0.314 0.000 1.054 156 V CA -0.317 61.898 62.300 -0.143 0.000 0.882 156 V CB 0.908 32.669 31.823 -0.104 0.000 1.002 156 V HN 1.935 nan 8.190 nan 0.000 0.424 157 A N 4.503 126.965 122.820 -0.597 0.000 2.305 157 A HA 0.964 5.281 4.320 -0.005 0.000 0.322 157 A C -0.073 177.229 177.584 -0.470 0.000 1.187 157 A CA -0.139 51.331 52.037 -0.945 0.000 0.825 157 A CB 1.401 19.326 19.000 -1.791 0.000 1.164 157 A HN 2.320 nan 8.150 nan 0.000 0.498 158 V N -0.388 119.336 119.914 -0.317 0.000 2.962 158 V HA 0.674 4.791 4.120 -0.005 0.000 0.313 158 V C -0.884 175.182 176.094 -0.046 0.000 1.099 158 V CA -0.864 61.365 62.300 -0.118 0.000 0.971 158 V CB 2.103 33.936 31.823 0.018 0.000 1.028 158 V HN 0.737 nan 8.190 nan 0.000 0.430 159 D N 3.761 124.155 120.400 -0.010 0.000 2.500 159 D HA 0.151 4.787 4.640 -0.005 0.000 0.219 159 D C -0.305 176.035 176.300 0.067 0.000 1.137 159 D CA -0.408 53.604 54.000 0.020 0.000 0.946 159 D CB 0.250 41.036 40.800 -0.024 0.000 1.022 159 D HN 0.744 nan 8.370 nan 0.000 0.518 160 W N 5.442 126.696 121.300 -0.076 0.000 2.216 160 W HA 0.232 4.888 4.660 -0.006 0.000 0.326 160 W C -2.138 174.337 176.519 -0.074 0.000 1.319 160 W CA -1.644 55.656 57.345 -0.076 0.000 1.213 160 W CB 1.406 30.828 29.460 -0.064 0.000 1.171 160 W HN 0.335 nan 8.180 nan 0.000 0.557 161 P HA 0.287 nan 4.420 nan 0.000 0.223 161 P C -0.054 176.785 177.300 -0.769 0.000 1.878 161 P CA -0.043 62.083 63.100 -1.623 0.000 1.038 161 P CB 0.450 30.956 31.700 -1.991 0.000 1.774 162 R N 0.826 121.090 120.500 -0.394 0.000 2.144 162 R HA 0.253 4.590 4.340 -0.005 0.000 0.195 162 R C 0.800 177.007 176.300 -0.154 0.000 1.077 162 R CA 0.385 56.338 56.100 -0.245 0.000 1.120 162 R CB 0.402 30.601 30.300 -0.170 0.000 1.060 162 R HN 0.271 nan 8.270 nan 0.000 0.520 163 R N -0.673 119.771 120.500 -0.093 0.000 2.728 163 R HA 0.400 4.737 4.340 -0.005 0.000 0.274 163 R C -1.337 174.942 176.300 -0.036 0.000 1.030 163 R CA -0.863 55.201 56.100 -0.060 0.000 0.876 163 R CB 1.172 31.434 30.300 -0.063 0.000 1.259 163 R HN -0.210 nan 8.270 nan 0.000 0.468 164 V N 2.553 122.442 119.914 -0.042 0.000 2.498 164 V HA 0.184 4.301 4.120 -0.005 0.000 0.279 164 V C 1.024 177.066 176.094 -0.086 0.000 1.048 164 V CA -0.370 61.893 62.300 -0.061 0.000 0.967 164 V CB 1.210 33.001 31.823 -0.054 0.000 0.988 164 V HN 0.657 nan 8.190 nan 0.000 0.473 165 L N 4.680 125.821 121.223 -0.136 0.000 2.269 165 L HA 0.369 4.706 4.340 -0.005 0.000 0.200 165 L C 0.385 177.170 176.870 -0.141 0.000 1.069 165 L CA 0.823 55.578 54.840 -0.142 0.000 0.804 165 L CB 0.495 42.436 42.059 -0.196 0.000 0.987 165 L HN 0.494 nan 8.230 nan 0.000 0.468 166 V N -0.443 119.352 119.914 -0.198 0.000 3.167 166 V HA 0.392 4.509 4.120 -0.005 0.000 0.293 166 V C -1.574 174.432 176.094 -0.147 0.000 1.379 166 V CA -0.699 61.515 62.300 -0.144 0.000 1.019 166 V CB 2.557 34.311 31.823 -0.116 0.000 1.115 166 V HN 0.145 nan 8.190 nan 0.000 0.442 167 R N 3.916 124.373 120.500 -0.072 0.000 2.393 167 R HA 0.634 4.970 4.340 -0.005 0.000 0.315 167 R C -1.489 174.811 176.300 0.001 0.000 0.952 167 R CA -0.753 55.320 56.100 -0.046 0.000 0.842 167 R CB 1.923 32.202 30.300 -0.035 0.000 1.163 167 R HN 0.471 nan 8.270 nan 0.000 0.450 168 L N 2.761 124.006 121.223 0.036 0.000 2.294 168 L HA 0.566 4.903 4.340 -0.005 0.000 0.283 168 L C -0.954 175.954 176.870 0.063 0.000 1.015 168 L CA -0.293 54.596 54.840 0.082 0.000 0.831 168 L CB 1.469 43.635 42.059 0.179 0.000 1.217 168 L HN 0.767 nan 8.230 nan 0.000 0.420 169 A N 6.341 129.189 122.820 0.046 0.000 2.331 169 A HA 0.816 5.133 4.320 -0.005 0.000 0.320 169 A C -1.200 176.408 177.584 0.040 0.000 1.138 169 A CA -0.545 51.514 52.037 0.036 0.000 0.790 169 A CB 0.809 19.821 19.000 0.021 0.000 1.206 169 A HN 0.694 nan 8.150 nan 0.000 0.470 170 L N 1.980 123.227 121.223 0.041 0.000 2.342 170 L HA 0.577 4.914 4.340 -0.005 0.000 0.271 170 L C -0.708 176.181 176.870 0.033 0.000 1.008 170 L CA -0.914 53.950 54.840 0.040 0.000 0.818 170 L CB 2.019 44.106 42.059 0.047 0.000 1.296 170 L HN 0.628 nan 8.230 nan 0.000 0.427 171 D N 0.000 120.417 120.400 0.029 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.015 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683