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 1t9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGNG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.472 175.510 -0.063 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 T N 1.068 115.549 114.554 -0.123 0.000 2.870 3 T HA 0.158 4.508 4.350 -0.001 0.000 0.300 3 T C 0.073 174.516 174.700 -0.428 0.000 0.989 3 T CA 0.205 62.128 62.100 -0.294 0.000 1.139 3 T CB 0.272 68.876 68.868 -0.439 0.000 0.920 3 T HN 0.290 nan 8.240 nan 0.000 0.537 4 K N 2.998 123.201 120.400 -0.328 0.000 2.213 4 K HA 0.337 4.656 4.320 -0.001 0.000 0.270 4 K C -1.164 175.284 176.600 -0.253 0.000 1.002 4 K CA -0.603 55.556 56.287 -0.213 0.000 0.868 4 K CB 0.502 32.960 32.500 -0.070 0.000 1.093 4 K HN 0.478 nan 8.250 nan 0.000 0.454 5 Y N 1.693 122.072 120.300 0.132 0.000 2.376 5 Y HA 0.168 4.718 4.550 -0.001 0.000 0.325 5 Y C 0.844 176.842 175.900 0.164 0.000 1.199 5 Y CA -0.726 57.481 58.100 0.178 0.000 1.206 5 Y CB 0.774 39.429 38.460 0.325 0.000 1.229 5 Y HN 0.592 nan 8.280 nan 0.000 0.480 6 N N 2.030 120.933 118.700 0.339 0.000 2.520 6 N HA -0.030 4.710 4.740 -0.001 0.000 0.273 6 N C 0.935 176.587 175.510 0.236 0.000 1.155 6 N CA 0.094 53.276 53.050 0.220 0.000 0.967 6 N CB 0.920 39.500 38.487 0.155 0.000 1.092 6 N HN 0.795 nan 8.380 nan 0.000 0.457 7 K N 3.103 123.584 120.400 0.134 0.000 2.103 7 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 7 K C 1.134 177.687 176.600 -0.079 0.000 1.048 7 K CA 1.393 57.695 56.287 0.024 0.000 0.930 7 K CB 0.158 32.660 32.500 0.003 0.000 0.716 7 K HN 0.614 nan 8.250 nan 0.000 0.444 8 E N -0.381 119.825 120.200 0.011 0.000 2.110 8 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 8 E C 1.795 178.451 176.600 0.094 0.000 0.988 8 E CA 1.133 57.542 56.400 0.015 0.000 0.804 8 E CB -0.175 29.550 29.700 0.042 0.000 0.745 8 E HN 0.329 nan 8.360 nan 0.000 0.458 9 F N 1.524 121.478 119.950 0.007 0.000 2.113 9 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 9 F C 1.871 177.712 175.800 0.068 0.000 1.103 9 F CA 1.183 59.208 58.000 0.043 0.000 1.248 9 F CB -0.253 38.773 39.000 0.044 0.000 0.999 9 F HN -0.108 nan 8.300 nan 0.000 0.475 10 L N -0.216 120.947 121.223 -0.099 0.000 2.046 10 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 10 L C 2.553 179.273 176.870 -0.250 0.000 1.077 10 L CA 1.211 55.921 54.840 -0.217 0.000 0.747 10 L CB -0.827 41.260 42.059 0.047 0.000 0.896 10 L HN 0.239 nan 8.230 nan 0.000 0.432 11 L N -1.538 119.463 121.223 -0.370 0.000 2.017 11 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 11 L C 2.631 179.430 176.870 -0.119 0.000 1.073 11 L CA 1.465 56.084 54.840 -0.368 0.000 0.745 11 L CB -0.616 41.213 42.059 -0.383 0.000 0.894 11 L HN 0.200 nan 8.230 nan 0.000 0.432 12 Y N 0.095 120.307 120.300 -0.146 0.000 2.145 12 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 12 Y C 2.332 178.215 175.900 -0.029 0.000 1.145 12 Y CA 1.650 59.723 58.100 -0.046 0.000 1.148 12 Y CB -0.167 38.298 38.460 0.009 0.000 0.981 12 Y HN 0.037 nan 8.280 nan 0.000 0.507 13 L N 0.619 121.795 121.223 -0.078 0.000 2.141 13 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 13 L C 2.431 179.274 176.870 -0.044 0.000 1.094 13 L CA 1.872 56.638 54.840 -0.123 0.000 0.763 13 L CB -1.253 40.569 42.059 -0.395 0.000 0.908 13 L HN 0.324 nan 8.230 nan 0.000 0.437 14 A N -0.663 122.115 122.820 -0.069 0.000 1.902 14 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 14 A C 2.350 179.931 177.584 -0.005 0.000 1.181 14 A CA 1.513 53.548 52.037 -0.003 0.000 0.623 14 A CB -1.486 17.554 19.000 0.066 0.000 0.818 14 A HN 0.487 nan 8.150 nan 0.000 0.443 15 G N -1.479 107.281 108.800 -0.066 0.000 2.418 15 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 15 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 15 G C 1.499 176.332 174.900 -0.111 0.000 1.158 15 G CA 1.074 46.112 45.100 -0.103 0.000 0.771 15 G HN 0.467 nan 8.290 nan 0.000 0.545 16 F N 0.794 120.579 119.950 -0.275 0.000 2.134 16 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 16 F C 2.763 178.514 175.800 -0.083 0.000 1.097 16 F CA 1.269 59.139 58.000 -0.217 0.000 1.264 16 F CB 0.032 38.905 39.000 -0.211 0.000 1.001 16 F HN 0.009 nan 8.300 nan 0.000 0.479 17 V N -0.072 119.996 119.914 0.257 0.000 2.427 17 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 17 V C 1.926 178.074 176.094 0.091 0.000 1.051 17 V CA 2.059 64.499 62.300 0.234 0.000 1.048 17 V CB -0.601 31.418 31.823 0.326 0.000 0.666 17 V HN 0.278 nan 8.190 nan 0.000 0.456 18 D N 0.588 121.007 120.400 0.031 0.000 2.144 18 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 18 D C 2.114 178.382 176.300 -0.054 0.000 0.984 18 D CA 1.726 55.719 54.000 -0.010 0.000 0.834 18 D CB -0.265 40.519 40.800 -0.026 0.000 0.955 18 D HN 0.500 nan 8.370 nan 0.000 0.465 19 G N -0.805 107.927 108.800 -0.113 0.000 2.662 19 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.212 19 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.212 19 G C 0.711 175.499 174.900 -0.186 0.000 1.141 19 G CA -0.090 44.911 45.100 -0.165 0.000 0.797 19 G HN 0.221 nan 8.290 nan 0.000 0.531 20 N N -0.694 117.896 118.700 -0.184 0.000 2.700 20 N HA 0.453 5.193 4.740 -0.001 0.000 0.242 20 N C -0.376 175.150 175.510 0.026 0.000 1.541 20 N CA 0.081 53.043 53.050 -0.146 0.000 0.764 20 N CB 0.634 38.898 38.487 -0.373 0.000 1.319 20 N HN 0.265 nan 8.380 nan 0.000 0.518 21 G N -0.550 108.258 108.800 0.014 0.000 2.692 21 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 21 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 21 G C -1.736 173.143 174.900 -0.036 0.000 1.423 21 G CA -0.484 44.617 45.100 0.002 0.000 0.843 21 G HN 0.138 nan 8.290 nan 0.000 0.486 22 S N -0.430 115.207 115.700 -0.105 0.000 2.571 22 S HA 0.648 5.118 4.470 -0.001 0.000 0.284 22 S C -0.858 173.739 174.600 -0.005 0.000 1.128 22 S CA -0.600 57.572 58.200 -0.047 0.000 0.970 22 S CB 0.846 64.009 63.200 -0.061 0.000 1.039 22 S HN 0.465 nan 8.310 nan 0.000 0.485 23 I N 5.692 126.306 120.570 0.074 0.000 2.359 23 I HA 0.450 4.620 4.170 -0.001 0.000 0.284 23 I C -0.797 175.368 176.117 0.080 0.000 1.018 23 I CA -0.408 60.975 61.300 0.138 0.000 1.173 23 I CB 1.103 39.202 38.000 0.165 0.000 1.326 23 I HN 0.504 nan 8.210 nan 0.000 0.462 24 I N 5.653 126.268 120.570 0.074 0.000 2.441 24 I HA 0.665 4.835 4.170 -0.001 0.000 0.295 24 I C 0.008 176.159 176.117 0.057 0.000 0.994 24 I CA -0.509 60.820 61.300 0.049 0.000 1.144 24 I CB 2.012 40.028 38.000 0.026 0.000 1.314 24 I HN 0.546 nan 8.210 nan 0.000 0.445 25 A N 6.059 128.906 122.820 0.046 0.000 2.356 25 A HA 0.792 5.112 4.320 -0.001 0.000 0.310 25 A C -0.914 176.686 177.584 0.026 0.000 1.075 25 A CA -0.485 51.578 52.037 0.045 0.000 0.746 25 A CB 1.430 20.461 19.000 0.051 0.000 1.221 25 A HN 0.739 nan 8.150 nan 0.000 0.443 26 Q N 0.744 120.557 119.800 0.022 0.000 2.456 26 Q HA 0.635 4.975 4.340 -0.001 0.000 0.283 26 Q C -1.469 174.534 176.000 0.005 0.000 1.084 26 Q CA -0.613 55.199 55.803 0.013 0.000 0.801 26 Q CB 2.888 31.639 28.738 0.021 0.000 1.434 26 Q HN 0.709 nan 8.270 nan 0.000 0.419 27 I N 1.761 122.335 120.570 0.007 0.000 2.382 27 I HA 0.329 4.499 4.170 -0.001 0.000 0.285 27 I C -0.783 175.383 176.117 0.082 0.000 1.007 27 I CA -0.491 60.824 61.300 0.025 0.000 1.142 27 I CB 1.157 39.141 38.000 -0.028 0.000 1.289 27 I HN 0.237 nan 8.210 nan 0.000 0.453 28 K N 7.424 127.865 120.400 0.068 0.000 2.293 28 K HA 0.434 4.753 4.320 -0.001 0.000 0.267 28 K C -2.580 174.028 176.600 0.013 0.000 1.010 28 K CA -1.792 54.517 56.287 0.037 0.000 0.875 28 K CB 1.224 33.711 32.500 -0.022 0.000 1.106 28 K HN 0.147 nan 8.250 nan 0.000 0.450 29 P HA -0.039 nan 4.420 nan 0.000 0.263 29 P C -0.906 176.295 177.300 -0.165 0.000 1.195 29 P CA 0.212 63.192 63.100 -0.199 0.000 0.762 29 P CB 0.388 32.029 31.700 -0.098 0.000 0.799 30 N N 2.593 121.169 118.700 -0.207 0.000 2.648 30 N HA 0.018 4.757 4.740 -0.001 0.000 0.272 30 N C 0.466 176.006 175.510 0.051 0.000 1.118 30 N CA -0.258 52.776 53.050 -0.027 0.000 0.973 30 N CB 1.095 39.602 38.487 0.033 0.000 1.565 30 N HN 0.118 nan 8.380 nan 0.000 0.542 31 Q N 0.514 120.331 119.800 0.027 0.000 2.439 31 Q HA -0.045 4.295 4.340 -0.001 0.000 0.211 31 Q C 1.324 177.349 176.000 0.041 0.000 0.978 31 Q CA 1.010 56.824 55.803 0.018 0.000 0.897 31 Q CB -0.038 28.696 28.738 -0.006 0.000 0.956 31 Q HN 0.713 nan 8.270 nan 0.000 0.483 32 S N -1.197 114.556 115.700 0.089 0.000 2.603 32 S HA 0.017 4.486 4.470 -0.001 0.000 0.220 32 S C 0.242 174.759 174.600 -0.138 0.000 0.967 32 S CA -0.291 57.886 58.200 -0.038 0.000 0.920 32 S CB -0.090 63.049 63.200 -0.102 0.000 0.773 32 S HN 0.106 nan 8.310 nan 0.000 0.529 33 Y N 1.741 121.991 120.300 -0.084 0.000 2.419 33 Y HA 0.490 5.039 4.550 -0.001 0.000 0.328 33 Y C 1.439 177.224 175.900 -0.193 0.000 1.162 33 Y CA -1.584 56.449 58.100 -0.112 0.000 1.174 33 Y CB 1.100 39.522 38.460 -0.063 0.000 1.228 33 Y HN -0.085 nan 8.280 nan 0.000 0.473 34 K N 1.010 121.302 120.400 -0.180 0.000 2.044 34 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 34 K C 0.305 176.593 176.600 -0.520 0.000 1.049 34 K CA 1.921 57.937 56.287 -0.453 0.000 0.927 34 K CB -0.150 31.904 32.500 -0.744 0.000 0.713 34 K HN 0.588 nan 8.250 nan 0.000 0.443 35 F N 1.430 121.247 119.950 -0.220 0.000 2.668 35 F HA 0.250 4.778 4.527 0.000 0.000 0.297 35 F C 0.026 175.785 175.800 -0.069 0.000 1.124 35 F CA -0.310 57.509 58.000 -0.302 0.000 1.353 35 F CB 0.604 39.080 39.000 -0.874 0.000 0.992 35 F HN -0.039 nan 8.300 nan 0.000 0.524 36 K N -0.433 120.006 120.400 0.066 0.000 3.130 36 K HA -0.270 4.050 4.320 -0.001 0.000 0.282 36 K C -0.984 175.422 176.600 -0.323 0.000 1.145 36 K CA 0.829 57.087 56.287 -0.049 0.000 0.831 36 K CB -2.566 29.887 32.500 -0.078 0.000 1.226 36 K HN 0.519 nan 8.250 nan 0.000 0.478 37 H N -1.131 117.931 119.070 -0.013 0.000 3.046 37 H HA 0.357 4.913 4.556 -0.000 0.000 0.363 37 H C -0.574 174.582 175.328 -0.285 0.000 1.203 37 H CA -0.699 55.310 56.048 -0.065 0.000 1.169 37 H CB 1.509 31.377 29.762 0.175 0.000 1.851 37 H HN 0.156 nan 8.280 nan 0.000 0.546 38 Q N 2.542 122.091 119.800 -0.418 0.000 2.256 38 Q HA 0.456 4.796 4.340 -0.001 0.000 0.257 38 Q C -1.205 174.771 176.000 -0.040 0.000 0.936 38 Q CA -0.869 54.602 55.803 -0.554 0.000 0.903 38 Q CB 1.110 29.391 28.738 -0.762 0.000 1.263 38 Q HN 0.600 nan 8.270 nan 0.000 0.440 39 L N 2.883 124.161 121.223 0.090 0.000 2.260 39 L HA 0.356 4.695 4.340 -0.001 0.000 0.289 39 L C -0.174 176.737 176.870 0.068 0.000 1.057 39 L CA -0.285 54.594 54.840 0.065 0.000 0.811 39 L CB 1.528 43.623 42.059 0.060 0.000 1.184 39 L HN 0.548 nan 8.230 nan 0.000 0.429 40 S N 4.948 120.677 115.700 0.048 0.000 2.482 40 S HA 0.780 5.250 4.470 -0.001 0.000 0.303 40 S C -0.801 173.840 174.600 0.067 0.000 1.091 40 S CA -0.584 57.654 58.200 0.063 0.000 1.057 40 S CB 0.913 64.142 63.200 0.048 0.000 1.031 40 S HN 0.453 nan 8.310 nan 0.000 0.485 41 L N 3.521 124.796 121.223 0.086 0.000 2.386 41 L HA 0.656 4.996 4.340 -0.001 0.000 0.271 41 L C -0.632 176.299 176.870 0.101 0.000 0.993 41 L CA -0.596 54.301 54.840 0.096 0.000 0.819 41 L CB 2.590 44.718 42.059 0.116 0.000 1.294 41 L HN 0.610 nan 8.230 nan 0.000 0.414 42 T N 1.770 116.385 114.554 0.101 0.000 2.971 42 T HA 0.405 4.754 4.350 -0.001 0.000 0.304 42 T C -1.204 173.586 174.700 0.151 0.000 1.038 42 T CA -0.435 61.722 62.100 0.094 0.000 1.007 42 T CB 1.731 70.615 68.868 0.027 0.000 1.055 42 T HN 0.290 nan 8.240 nan 0.000 0.451 43 F N 3.464 123.432 119.950 0.031 0.000 2.415 43 F HA 0.668 5.194 4.527 -0.001 0.000 0.348 43 F C -0.090 175.724 175.800 0.023 0.000 1.119 43 F CA -0.547 57.500 58.000 0.079 0.000 1.069 43 F CB 1.138 40.241 39.000 0.171 0.000 1.124 43 F HN 0.527 nan 8.300 nan 0.000 0.472 44 Q N 5.379 124.794 119.800 -0.641 0.000 2.331 44 Q HA 0.682 5.022 4.340 -0.001 0.000 0.272 44 Q C -2.252 173.452 176.000 -0.494 0.000 1.062 44 Q CA -0.857 54.661 55.803 -0.476 0.000 0.806 44 Q CB 2.454 31.049 28.738 -0.238 0.000 1.312 44 Q HN 0.618 nan 8.270 nan 0.000 0.431 45 V N 3.026 122.792 119.914 -0.245 0.000 2.443 45 V HA 0.447 4.566 4.120 -0.001 0.000 0.293 45 V C -0.590 175.515 176.094 0.019 0.000 1.021 45 V CA -0.516 61.741 62.300 -0.072 0.000 0.848 45 V CB 1.897 33.729 31.823 0.016 0.000 0.998 45 V HN 0.874 nan 8.190 nan 0.000 0.424 46 T N 4.978 119.547 114.554 0.026 0.000 2.859 46 T HA 0.675 5.024 4.350 -0.001 0.000 0.281 46 T C -0.708 174.021 174.700 0.048 0.000 1.005 46 T CA -0.619 61.495 62.100 0.023 0.000 1.025 46 T CB 1.580 70.443 68.868 -0.007 0.000 0.977 46 T HN 0.547 nan 8.240 nan 0.000 0.458 47 Q N 1.160 120.980 119.800 0.033 0.000 2.377 47 Q HA 0.324 4.663 4.340 -0.001 0.000 0.279 47 Q C -0.652 175.354 176.000 0.010 0.000 1.049 47 Q CA -0.854 54.958 55.803 0.014 0.000 0.825 47 Q CB 2.746 31.482 28.738 -0.004 0.000 1.401 47 Q HN 0.649 nan 8.270 nan 0.000 0.404 48 K N 0.346 120.748 120.400 0.002 0.000 2.561 48 K HA -0.015 4.304 4.320 -0.001 0.000 0.280 48 K C 0.598 177.217 176.600 0.031 0.000 0.975 48 K CA 0.647 56.943 56.287 0.015 0.000 1.024 48 K CB 0.547 33.055 32.500 0.013 0.000 0.883 48 K HN 0.517 nan 8.250 nan 0.000 0.496 49 T N 2.927 117.506 114.554 0.042 0.000 2.849 49 T HA -0.209 4.141 4.350 -0.001 0.000 0.270 49 T C 1.600 176.353 174.700 0.089 0.000 1.066 49 T CA 1.565 63.701 62.100 0.060 0.000 1.130 49 T CB -0.128 68.774 68.868 0.056 0.000 0.864 49 T HN 0.740 nan 8.240 nan 0.000 0.481 50 Q N 1.007 120.862 119.800 0.091 0.000 2.248 50 Q HA -0.133 4.206 4.340 -0.001 0.000 0.208 50 Q C 1.531 177.659 176.000 0.214 0.000 0.984 50 Q CA 1.306 57.188 55.803 0.133 0.000 0.875 50 Q CB -0.009 28.793 28.738 0.106 0.000 0.910 50 Q HN 0.419 nan 8.270 nan 0.000 0.433 51 R N -0.036 120.540 120.500 0.128 0.000 2.586 51 R HA 0.131 4.471 4.340 -0.001 0.000 0.336 51 R C 1.560 177.792 176.300 -0.113 0.000 1.060 51 R CA 0.069 56.175 56.100 0.009 0.000 1.079 51 R CB 0.339 30.574 30.300 -0.109 0.000 1.317 51 R HN 0.302 nan 8.270 nan 0.000 0.568 52 R N 0.982 121.522 120.500 0.068 0.000 2.193 52 R HA -0.127 4.213 4.340 -0.001 0.000 0.229 52 R C 1.684 178.047 176.300 0.105 0.000 1.110 52 R CA 1.282 57.426 56.100 0.074 0.000 0.988 52 R CB -0.539 29.826 30.300 0.109 0.000 0.871 52 R HN 0.443 nan 8.270 nan 0.000 0.458 53 W N 0.431 121.799 121.300 0.113 0.000 2.331 53 W HA -0.224 4.436 4.660 -0.000 0.000 0.291 53 W C 1.324 177.906 176.519 0.104 0.000 1.214 53 W CA 0.447 57.848 57.345 0.093 0.000 1.228 53 W CB -1.042 28.469 29.460 0.084 0.000 1.135 53 W HN 0.073 nan 8.180 nan 0.000 0.537 54 F N 2.101 121.566 119.950 -0.809 0.000 2.186 54 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 54 F C 2.377 177.960 175.800 -0.361 0.000 1.090 54 F CA 1.979 59.484 58.000 -0.826 0.000 1.307 54 F CB -0.499 37.857 39.000 -1.074 0.000 1.019 54 F HN -0.257 nan 8.300 nan 0.000 0.489 55 L N -0.305 120.862 121.223 -0.094 0.000 2.109 55 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 55 L C 2.033 178.868 176.870 -0.058 0.000 1.086 55 L CA 1.058 55.859 54.840 -0.065 0.000 0.760 55 L CB -0.859 41.243 42.059 0.071 0.000 0.910 55 L HN 0.042 nan 8.230 nan 0.000 0.437 56 D N 0.600 121.007 120.400 0.012 0.000 2.144 56 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 56 D C 2.150 178.441 176.300 -0.015 0.000 0.984 56 D CA 1.145 55.176 54.000 0.052 0.000 0.834 56 D CB -0.017 40.850 40.800 0.112 0.000 0.955 56 D HN 0.306 nan 8.370 nan 0.000 0.465 57 K N 0.304 120.659 120.400 -0.074 0.000 2.148 57 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 57 K C 2.323 178.769 176.600 -0.257 0.000 1.050 57 K CA 0.289 56.497 56.287 -0.132 0.000 0.942 57 K CB -0.021 32.407 32.500 -0.120 0.000 0.724 57 K HN 0.150 nan 8.250 nan 0.000 0.446 58 L N 0.766 121.742 121.223 -0.411 0.000 2.083 58 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 58 L C 2.321 178.967 176.870 -0.374 0.000 1.083 58 L CA 0.934 55.472 54.840 -0.504 0.000 0.752 58 L CB -0.524 41.034 42.059 -0.835 0.000 0.899 58 L HN -0.010 nan 8.230 nan 0.000 0.433 59 V N 0.137 119.949 119.914 -0.170 0.000 2.332 59 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 59 V C 2.205 178.303 176.094 0.006 0.000 1.055 59 V CA 2.281 64.620 62.300 0.065 0.000 1.038 59 V CB -0.511 31.405 31.823 0.155 0.000 0.651 59 V HN 0.524 nan 8.190 nan 0.000 0.450 60 D N -0.192 120.182 120.400 -0.043 0.000 2.123 60 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 60 D C 2.122 178.369 176.300 -0.089 0.000 0.976 60 D CA 1.477 55.449 54.000 -0.047 0.000 0.831 60 D CB -0.046 40.723 40.800 -0.051 0.000 0.974 60 D HN 0.574 nan 8.370 nan 0.000 0.469 61 E N -0.360 119.740 120.200 -0.168 0.000 2.072 61 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 61 E C 2.250 178.759 176.600 -0.150 0.000 0.982 61 E CA 0.684 56.909 56.400 -0.292 0.000 0.803 61 E CB 0.070 29.479 29.700 -0.485 0.000 0.755 61 E HN 0.410 nan 8.360 nan 0.000 0.453 62 I N -0.427 120.104 120.570 -0.065 0.000 2.584 62 I HA -0.003 4.167 4.170 -0.001 0.000 0.255 62 I C 1.635 177.865 176.117 0.188 0.000 1.145 62 I CA 0.755 62.080 61.300 0.042 0.000 1.462 62 I CB 0.008 37.863 38.000 -0.242 0.000 1.102 62 I HN 0.316 nan 8.210 nan 0.000 0.433 63 G N 1.426 110.279 108.800 0.090 0.000 2.175 63 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 63 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 63 G C 0.265 175.229 174.900 0.106 0.000 0.982 63 G CA 0.181 45.337 45.100 0.092 0.000 0.641 63 G HN 0.432 nan 8.290 nan 0.000 0.527 64 V N -4.216 115.780 119.914 0.136 0.000 3.253 64 V HA 1.025 5.145 4.120 -0.001 0.000 0.300 64 V C 0.795 177.012 176.094 0.205 0.000 1.398 64 V CA 0.065 62.452 62.300 0.145 0.000 1.067 64 V CB 1.206 33.107 31.823 0.130 0.000 1.102 64 V HN 2.278 nan 8.190 nan 0.000 0.455 65 G N 0.315 109.210 108.800 0.158 0.000 2.710 65 G HA2 0.348 4.308 3.960 -0.001 0.000 0.668 65 G HA3 0.348 4.308 3.960 -0.001 0.000 0.668 65 G C -1.271 173.718 174.900 0.149 0.000 1.320 65 G CA 0.493 45.613 45.100 0.033 0.000 0.860 65 G HN 2.680 nan 8.290 nan 0.000 0.538 66 Y N -3.918 116.281 120.300 -0.168 0.000 2.670 66 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 66 Y C -0.511 175.351 175.900 -0.063 0.000 1.185 66 Y CA -1.424 56.650 58.100 -0.044 0.000 1.053 66 Y CB 0.968 39.408 38.460 -0.034 0.000 1.298 66 Y HN 0.894 nan 8.280 nan 0.000 0.459 67 V N 2.538 122.547 119.914 0.158 0.000 2.459 67 V HA 0.689 4.808 4.120 -0.001 0.000 0.295 67 V C -0.596 175.597 176.094 0.165 0.000 1.029 67 V CA -0.720 61.626 62.300 0.077 0.000 0.874 67 V CB 1.402 33.300 31.823 0.124 0.000 0.985 67 V HN 0.857 nan 8.190 nan 0.000 0.438 68 R N 2.208 122.757 120.500 0.081 0.000 2.740 68 R HA 0.679 5.018 4.340 -0.001 0.000 0.282 68 R C -1.195 175.147 176.300 0.070 0.000 0.969 68 R CA -0.684 55.492 56.100 0.127 0.000 0.918 68 R CB 1.474 31.873 30.300 0.165 0.000 1.175 68 R HN 0.519 nan 8.270 nan 0.000 0.464 69 D N 2.438 122.880 120.400 0.070 0.000 2.168 69 D HA 0.252 4.892 4.640 -0.001 0.000 0.246 69 D C -0.319 176.006 176.300 0.043 0.000 1.050 69 D CA -0.458 53.574 54.000 0.053 0.000 0.857 69 D CB 1.737 42.570 40.800 0.055 0.000 1.169 69 D HN 0.700 nan 8.370 nan 0.000 0.453 70 R N 1.375 121.895 120.500 0.033 0.000 2.674 70 R HA 0.500 4.840 4.340 -0.001 0.000 0.270 70 R C 0.728 177.042 176.300 0.023 0.000 1.492 70 R CA -0.700 55.416 56.100 0.027 0.000 1.624 70 R CB 0.389 30.702 30.300 0.021 0.000 1.307 70 R HN 0.571 nan 8.270 nan 0.000 0.683 71 G N 1.627 110.442 108.800 0.026 0.000 2.559 71 G HA2 -0.478 3.481 3.960 -0.001 0.000 0.282 71 G HA3 -0.478 3.481 3.960 -0.001 0.000 0.282 71 G C 0.978 175.893 174.900 0.025 0.000 1.177 71 G CA 0.626 45.741 45.100 0.024 0.000 0.960 71 G HN 0.712 nan 8.290 nan 0.000 0.540 72 S N 0.307 116.019 115.700 0.021 0.000 2.447 72 S HA 0.305 4.774 4.470 -0.001 0.000 0.233 72 S C 1.247 175.861 174.600 0.022 0.000 1.006 72 S CA 2.181 60.393 58.200 0.021 0.000 0.957 72 S CB -0.624 62.585 63.200 0.015 0.000 0.773 72 S HN 2.244 nan 8.310 nan 0.000 0.507 73 V N -2.869 117.057 119.914 0.020 0.000 3.126 73 V HA 0.897 5.017 4.120 -0.001 0.000 0.314 73 V C -0.600 175.509 176.094 0.025 0.000 1.138 73 V CA -0.877 61.435 62.300 0.020 0.000 1.034 73 V CB 1.754 33.583 31.823 0.009 0.000 1.075 73 V HN 0.158 nan 8.190 nan 0.000 0.442 74 S N 0.528 116.244 115.700 0.027 0.000 2.599 74 S HA 0.668 5.138 4.470 -0.001 0.000 0.287 74 S C -1.589 173.022 174.600 0.019 0.000 1.105 74 S CA -0.701 57.518 58.200 0.031 0.000 0.899 74 S CB 1.646 64.875 63.200 0.048 0.000 1.100 74 S HN 0.938 nan 8.310 nan 0.000 0.482 75 D N 1.426 121.827 120.400 0.001 0.000 2.649 75 D HA 0.196 4.836 4.640 -0.001 0.000 0.249 75 D C -1.353 174.906 176.300 -0.067 0.000 1.112 75 D CA -0.282 53.697 54.000 -0.035 0.000 0.850 75 D CB 1.830 42.578 40.800 -0.087 0.000 1.399 75 D HN 0.509 nan 8.370 nan 0.000 0.503 76 Y N 2.958 123.173 120.300 -0.141 0.000 2.359 76 Y HA 0.280 4.830 4.550 -0.001 0.000 0.334 76 Y C -0.875 174.861 175.900 -0.273 0.000 1.058 76 Y CA -0.151 57.837 58.100 -0.186 0.000 1.244 76 Y CB 0.434 38.812 38.460 -0.137 0.000 1.187 76 Y HN 0.222 nan 8.280 nan 0.000 0.510 77 I N 8.499 128.366 120.570 -1.171 0.000 2.436 77 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 77 I C -1.382 174.153 176.117 -0.971 0.000 1.010 77 I CA -0.904 59.817 61.300 -0.964 0.000 1.098 77 I CB 1.367 38.767 38.000 -1.000 0.000 1.266 77 I HN 0.555 nan 8.210 nan 0.000 0.434 78 L N 5.829 126.772 121.223 -0.466 0.000 2.372 78 L HA 0.489 4.828 4.340 -0.001 0.000 0.273 78 L C 0.272 177.154 176.870 0.019 0.000 0.989 78 L CA 0.621 55.368 54.840 -0.155 0.000 0.841 78 L CB 1.728 43.832 42.059 0.076 0.000 1.225 78 L HN 0.562 nan 8.230 nan 0.000 0.414 79 S N 1.813 117.539 115.700 0.044 0.000 2.589 79 S HA 0.258 4.727 4.470 -0.001 0.000 0.235 79 S C 0.102 174.770 174.600 0.115 0.000 1.051 79 S CA -0.263 57.993 58.200 0.093 0.000 0.978 79 S CB 0.218 63.475 63.200 0.095 0.000 0.929 79 S HN 0.679 nan 8.310 nan 0.000 0.523 80 E N 1.513 121.782 120.200 0.115 0.000 2.417 80 E HA 0.090 4.440 4.350 -0.001 0.000 0.261 80 E C 0.523 177.199 176.600 0.127 0.000 1.000 80 E CA -0.059 56.410 56.400 0.114 0.000 0.919 80 E CB 0.517 30.282 29.700 0.108 0.000 0.955 80 E HN 0.318 nan 8.360 nan 0.000 0.455 81 I N 3.534 124.178 120.570 0.124 0.000 2.179 81 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 81 I C 2.504 178.714 176.117 0.155 0.000 1.088 81 I CA 1.280 62.663 61.300 0.140 0.000 1.357 81 I CB -0.276 37.798 38.000 0.124 0.000 1.051 81 I HN 0.523 nan 8.210 nan 0.000 0.409 82 K N 0.997 121.471 120.400 0.123 0.000 2.002 82 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 82 K C -0.543 176.158 176.600 0.168 0.000 1.048 82 K CA 1.672 58.031 56.287 0.121 0.000 0.930 82 K CB -0.837 31.711 32.500 0.080 0.000 0.714 82 K HN 0.156 nan 8.250 nan 0.000 0.438 83 P HA -0.134 nan 4.420 nan 0.000 0.218 83 P C 1.205 178.648 177.300 0.239 0.000 1.149 83 P CA 0.756 63.970 63.100 0.190 0.000 0.817 83 P CB 0.056 31.849 31.700 0.155 0.000 0.785 84 L N -0.945 120.407 121.223 0.215 0.000 2.056 84 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 84 L C 2.421 179.430 176.870 0.232 0.000 1.078 84 L CA 1.943 56.922 54.840 0.232 0.000 0.749 84 L CB -1.459 40.719 42.059 0.199 0.000 0.901 84 L HN 0.063 nan 8.230 nan 0.000 0.433 85 H N -0.636 118.514 119.070 0.134 0.000 2.353 85 H HA -0.185 4.370 4.556 -0.001 0.000 0.300 85 H C 2.043 177.433 175.328 0.104 0.000 1.090 85 H CA 1.919 58.026 56.048 0.098 0.000 1.327 85 H CB 0.021 29.832 29.762 0.082 0.000 1.383 85 H HN 0.478 nan 8.280 nan 0.000 0.508 86 N N 0.097 118.981 118.700 0.307 0.000 2.120 86 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 86 N C 1.966 177.640 175.510 0.273 0.000 1.024 86 N CA 1.470 54.681 53.050 0.268 0.000 0.852 86 N CB -0.647 37.992 38.487 0.253 0.000 1.003 86 N HN 0.257 nan 8.380 nan 0.000 0.424 87 F N 0.823 120.863 119.950 0.150 0.000 2.084 87 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 87 F C 1.842 177.587 175.800 -0.092 0.000 1.111 87 F CA 1.223 59.264 58.000 0.067 0.000 1.224 87 F CB -0.424 38.541 39.000 -0.058 0.000 0.991 87 F HN 0.057 nan 8.300 nan 0.000 0.471 88 L N -0.546 120.503 121.223 -0.289 0.000 2.141 88 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 88 L C 2.300 178.962 176.870 -0.347 0.000 1.094 88 L CA 1.488 56.069 54.840 -0.432 0.000 0.763 88 L CB -1.173 40.748 42.059 -0.229 0.000 0.908 88 L HN 0.153 nan 8.230 nan 0.000 0.437 89 T N -0.630 113.763 114.554 -0.269 0.000 2.720 89 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 89 T C 1.891 176.486 174.700 -0.176 0.000 1.037 89 T CA 1.452 63.419 62.100 -0.222 0.000 1.144 89 T CB -0.118 68.665 68.868 -0.142 0.000 0.864 89 T HN 0.425 nan 8.240 nan 0.000 0.444 90 Q N -0.314 119.409 119.800 -0.130 0.000 2.269 90 Q HA 0.157 4.497 4.340 -0.001 0.000 0.201 90 Q C 2.185 178.094 176.000 -0.152 0.000 0.946 90 Q CA 0.555 56.322 55.803 -0.060 0.000 0.877 90 Q CB -0.099 28.729 28.738 0.149 0.000 0.963 90 Q HN 0.323 nan 8.270 nan 0.000 0.472 91 L N 1.079 122.084 121.223 -0.363 0.000 2.162 91 L HA -0.158 4.181 4.340 -0.001 0.000 0.205 91 L C 2.312 179.011 176.870 -0.286 0.000 1.086 91 L CA 1.502 56.121 54.840 -0.368 0.000 0.778 91 L CB -0.216 41.373 42.059 -0.784 0.000 0.928 91 L HN 0.142 nan 8.230 nan 0.000 0.446 92 Q N 0.071 119.678 119.800 -0.321 0.000 2.197 92 Q HA -0.141 4.199 4.340 -0.001 0.000 0.207 92 Q C -0.776 175.034 176.000 -0.317 0.000 0.984 92 Q CA 2.004 57.647 55.803 -0.268 0.000 0.869 92 Q CB -2.433 26.167 28.738 -0.230 0.000 0.906 92 Q HN 0.301 nan 8.270 nan 0.000 0.426 93 P HA -0.082 nan 4.420 nan 0.000 0.222 93 P C 0.040 176.961 177.300 -0.632 0.000 1.147 93 P CA 0.990 63.714 63.100 -0.628 0.000 0.790 93 P CB -0.080 31.087 31.700 -0.889 0.000 0.780 94 F N -2.089 117.808 119.950 -0.088 0.000 2.695 94 F HA 0.206 4.733 4.527 0.000 0.000 0.303 94 F C 1.065 176.820 175.800 -0.076 0.000 1.091 94 F CA -0.504 57.451 58.000 -0.075 0.000 1.300 94 F CB -0.753 38.200 39.000 -0.079 0.000 1.071 94 F HN -0.227 nan 8.300 nan 0.000 0.578 95 L N 1.007 122.230 121.223 0.001 0.000 2.349 95 L HA 0.215 4.554 4.340 -0.001 0.000 0.275 95 L C 1.129 177.988 176.870 -0.018 0.000 1.115 95 L CA 0.066 54.901 54.840 -0.009 0.000 0.820 95 L CB 1.165 43.198 42.059 -0.043 0.000 1.135 95 L HN 0.076 nan 8.230 nan 0.000 0.445 96 K N 2.639 123.033 120.400 -0.009 0.000 2.399 96 K HA 0.247 4.566 4.320 -0.001 0.000 0.196 96 K C 1.153 177.740 176.600 -0.021 0.000 1.103 96 K CA 0.245 56.522 56.287 -0.016 0.000 0.986 96 K CB 0.653 33.148 32.500 -0.010 0.000 0.952 96 K HN 0.526 nan 8.250 nan 0.000 0.541 97 L N 0.092 121.304 121.223 -0.019 0.000 2.685 97 L HA 0.182 4.522 4.340 -0.001 0.000 0.235 97 L C 1.121 177.983 176.870 -0.014 0.000 1.070 97 L CA 0.309 55.138 54.840 -0.019 0.000 0.888 97 L CB 0.445 42.491 42.059 -0.022 0.000 1.203 97 L HN -0.072 nan 8.230 nan 0.000 0.499 98 K N -0.006 120.389 120.400 -0.008 0.000 2.537 98 K HA 0.119 4.439 4.320 -0.001 0.000 0.206 98 K C 1.129 177.720 176.600 -0.015 0.000 1.041 98 K CA -0.099 56.189 56.287 0.002 0.000 1.090 98 K CB 0.956 33.476 32.500 0.034 0.000 0.833 98 K HN 0.155 nan 8.250 nan 0.000 0.493 99 Q N 1.698 121.476 119.800 -0.036 0.000 2.119 99 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 99 Q C 1.318 177.280 176.000 -0.063 0.000 0.972 99 Q CA 1.542 57.308 55.803 -0.063 0.000 0.847 99 Q CB 0.260 28.954 28.738 -0.074 0.000 0.903 99 Q HN 0.188 nan 8.270 nan 0.000 0.433 100 K N -0.092 120.278 120.400 -0.050 0.000 2.057 100 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 100 K C 2.167 178.740 176.600 -0.045 0.000 1.049 100 K CA 1.638 57.893 56.287 -0.054 0.000 0.931 100 K CB 0.006 32.479 32.500 -0.045 0.000 0.714 100 K HN 0.165 nan 8.250 nan 0.000 0.440 101 Q N 0.329 120.116 119.800 -0.022 0.000 2.084 101 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 101 Q C 2.093 178.090 176.000 -0.004 0.000 0.978 101 Q CA 1.757 57.559 55.803 -0.001 0.000 0.844 101 Q CB -0.250 28.502 28.738 0.023 0.000 0.898 101 Q HN 0.363 nan 8.270 nan 0.000 0.426 102 A N 0.833 123.642 122.820 -0.019 0.000 1.902 102 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 102 A C 1.708 179.246 177.584 -0.076 0.000 1.181 102 A CA 1.901 53.912 52.037 -0.043 0.000 0.623 102 A CB -0.771 18.178 19.000 -0.085 0.000 0.818 102 A HN 0.477 nan 8.150 nan 0.000 0.443 103 N N -0.490 118.155 118.700 -0.091 0.000 2.244 103 N HA -0.003 4.737 4.740 -0.001 0.000 0.183 103 N C 1.576 177.021 175.510 -0.109 0.000 1.016 103 N CA 0.890 53.873 53.050 -0.113 0.000 0.866 103 N CB -0.204 38.210 38.487 -0.122 0.000 0.980 103 N HN 0.420 nan 8.380 nan 0.000 0.430 104 L N 0.271 121.441 121.223 -0.087 0.000 2.093 104 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 104 L C 2.077 178.946 176.870 -0.001 0.000 1.085 104 L CA 0.628 55.419 54.840 -0.082 0.000 0.755 104 L CB -0.184 41.850 42.059 -0.043 0.000 0.904 104 L HN 0.065 nan 8.230 nan 0.000 0.435 105 V N 0.012 119.937 119.914 0.018 0.000 2.358 105 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 105 V C 2.354 178.488 176.094 0.067 0.000 1.047 105 V CA 1.551 63.888 62.300 0.063 0.000 1.035 105 V CB -0.307 31.556 31.823 0.067 0.000 0.658 105 V HN 0.339 nan 8.190 nan 0.000 0.452 106 L N -0.213 121.007 121.223 -0.006 0.000 2.046 106 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 106 L C 2.584 179.511 176.870 0.095 0.000 1.077 106 L CA 2.008 56.843 54.840 -0.009 0.000 0.747 106 L CB -0.630 41.327 42.059 -0.169 0.000 0.896 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 K N 0.782 121.187 120.400 0.009 0.000 2.057 107 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 107 K C 2.102 178.815 176.600 0.189 0.000 1.049 107 K CA 1.433 57.706 56.287 -0.023 0.000 0.931 107 K CB -0.093 32.218 32.500 -0.316 0.000 0.714 107 K HN 0.198 nan 8.250 nan 0.000 0.440 108 I N 0.950 121.679 120.570 0.264 0.000 2.179 108 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 108 I C 2.258 178.525 176.117 0.250 0.000 1.088 108 I CA 1.224 62.743 61.300 0.365 0.000 1.357 108 I CB -0.223 37.936 38.000 0.265 0.000 1.051 108 I HN 0.197 nan 8.210 nan 0.000 0.409 109 I N 0.643 121.342 120.570 0.217 0.000 2.208 109 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 109 I C 2.355 178.571 176.117 0.165 0.000 1.097 109 I CA 1.611 63.031 61.300 0.201 0.000 1.363 109 I CB -0.392 37.771 38.000 0.272 0.000 1.051 109 I HN 0.257 nan 8.210 nan 0.000 0.413 110 E N -0.050 120.257 120.200 0.180 0.000 2.204 110 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 110 E C 1.778 178.461 176.600 0.138 0.000 0.990 110 E CA 0.800 57.273 56.400 0.122 0.000 0.821 110 E CB 0.010 29.787 29.700 0.128 0.000 0.750 110 E HN 0.315 nan 8.360 nan 0.000 0.477 111 Q N -0.007 119.913 119.800 0.200 0.000 2.319 111 Q HA 0.154 4.494 4.340 -0.001 0.000 0.202 111 Q C 1.543 177.622 176.000 0.132 0.000 0.896 111 Q CA 0.002 55.919 55.803 0.190 0.000 0.942 111 Q CB 0.273 29.198 28.738 0.311 0.000 1.083 111 Q HN 0.262 nan 8.270 nan 0.000 0.510 112 L N 0.422 121.724 121.223 0.132 0.000 2.012 112 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 112 L C -0.693 176.256 176.870 0.130 0.000 1.073 112 L CA 1.522 56.440 54.840 0.130 0.000 0.748 112 L CB -1.440 40.698 42.059 0.131 0.000 0.891 112 L HN 0.207 nan 8.230 nan 0.000 0.431 113 P HA -0.125 nan 4.420 nan 0.000 0.215 113 P C 1.743 179.105 177.300 0.103 0.000 1.153 113 P CA 1.411 64.567 63.100 0.093 0.000 0.853 113 P CB 0.098 31.840 31.700 0.070 0.000 0.788 114 S N -0.476 115.284 115.700 0.099 0.000 2.402 114 S HA -0.068 4.402 4.470 -0.001 0.000 0.229 114 S C 2.009 176.680 174.600 0.118 0.000 1.021 114 S CA 1.131 59.388 58.200 0.095 0.000 0.974 114 S CB -0.980 62.268 63.200 0.079 0.000 0.800 114 S HN 0.135 nan 8.310 nan 0.000 0.484 115 A N 1.357 124.257 122.820 0.133 0.000 2.172 115 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 115 A C 1.771 179.595 177.584 0.400 0.000 1.154 115 A CA 1.028 53.183 52.037 0.197 0.000 0.701 115 A CB -0.256 18.831 19.000 0.144 0.000 0.789 115 A HN 0.441 nan 8.150 nan 0.000 0.465 116 K N -0.307 120.282 120.400 0.315 0.000 2.374 116 K HA 0.039 4.359 4.320 -0.001 0.000 0.196 116 K C 1.040 177.795 176.600 0.257 0.000 1.023 116 K CA 0.773 57.249 56.287 0.316 0.000 1.103 116 K CB 0.268 32.871 32.500 0.170 0.000 0.848 116 K HN 0.826 nan 8.250 nan 0.000 0.528 117 E N -0.380 119.974 120.200 0.255 0.000 2.511 117 E HA 0.067 4.417 4.350 -0.001 0.000 0.209 117 E C 0.026 176.768 176.600 0.236 0.000 0.986 117 E CA -0.180 56.334 56.400 0.188 0.000 0.974 117 E CB 0.805 30.572 29.700 0.112 0.000 1.030 117 E HN -0.048 nan 8.360 nan 0.000 0.490 118 S N 0.478 116.341 115.700 0.271 0.000 2.572 118 S HA 0.322 4.792 4.470 -0.001 0.000 0.274 118 S C -2.446 172.077 174.600 -0.128 0.000 1.150 118 S CA -1.411 56.869 58.200 0.133 0.000 0.944 118 S CB 1.815 65.047 63.200 0.053 0.000 1.071 118 S HN -0.236 nan 8.310 nan 0.000 0.479 119 P HA -0.067 nan 4.420 nan 0.000 0.215 119 P C 0.711 177.812 177.300 -0.332 0.000 1.153 119 P CA 1.105 63.809 63.100 -0.660 0.000 0.853 119 P CB 0.121 31.628 31.700 -0.321 0.000 0.788 120 D N -0.701 119.593 120.400 -0.177 0.000 2.144 120 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 120 D C 1.893 178.107 176.300 -0.144 0.000 0.978 120 D CA 1.186 55.107 54.000 -0.131 0.000 0.833 120 D CB -0.228 40.524 40.800 -0.079 0.000 0.961 120 D HN 0.076 nan 8.370 nan 0.000 0.470 121 K N 0.527 120.858 120.400 -0.115 0.000 2.057 121 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 121 K C 1.875 178.376 176.600 -0.165 0.000 1.050 121 K CA 0.559 56.777 56.287 -0.115 0.000 0.935 121 K CB -0.743 31.739 32.500 -0.029 0.000 0.715 121 K HN 0.028 nan 8.250 nan 0.000 0.439 122 F N 0.468 120.238 119.950 -0.301 0.000 2.102 122 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 122 F C 1.614 177.222 175.800 -0.321 0.000 1.105 122 F CA 1.187 59.009 58.000 -0.297 0.000 1.239 122 F CB -0.191 38.526 39.000 -0.473 0.000 0.991 122 F HN -0.020 nan 8.300 nan 0.000 0.474 123 L N 0.578 121.650 121.223 -0.251 0.000 2.083 123 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 123 L C 2.408 179.042 176.870 -0.392 0.000 1.083 123 L CA 1.997 56.658 54.840 -0.298 0.000 0.752 123 L CB -1.558 40.389 42.059 -0.186 0.000 0.899 123 L HN 0.349 nan 8.230 nan 0.000 0.433 124 E N -0.311 119.642 120.200 -0.412 0.000 2.058 124 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 124 E C 2.186 178.172 176.600 -1.024 0.000 0.997 124 E CA 1.564 57.632 56.400 -0.553 0.000 0.801 124 E CB 0.174 29.591 29.700 -0.472 0.000 0.746 124 E HN 0.250 nan 8.360 nan 0.000 0.450 125 V N 0.489 119.788 119.914 -1.026 0.000 2.515 125 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 125 V C 2.476 178.173 176.094 -0.661 0.000 1.058 125 V CA 1.491 63.147 62.300 -1.073 0.000 1.064 125 V CB -0.419 30.996 31.823 -0.681 0.000 0.675 125 V HN 0.548 nan 8.190 nan 0.000 0.461 126 C N 0.723 119.646 119.300 -0.629 0.000 2.422 126 C HA -0.140 4.320 4.460 -0.001 0.000 0.279 126 C C 3.115 177.943 174.990 -0.270 0.000 1.305 126 C CA 1.679 60.430 59.018 -0.445 0.000 1.757 126 C CB -1.293 26.170 27.740 -0.462 0.000 1.962 126 C HN 0.785 nan 8.230 nan 0.000 0.499 127 T N -2.440 111.937 114.554 -0.295 0.000 2.995 127 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 127 T C 1.432 176.180 174.700 0.079 0.000 1.091 127 T CA 0.999 63.032 62.100 -0.111 0.000 1.128 127 T CB -0.311 68.508 68.868 -0.081 0.000 0.891 127 T HN 0.588 nan 8.240 nan 0.000 0.492 128 W N 1.119 122.368 121.300 -0.085 0.000 2.436 128 W HA 0.251 4.910 4.660 -0.002 0.000 0.284 128 W C 2.364 178.848 176.519 -0.058 0.000 1.225 128 W CA -0.930 56.378 57.345 -0.062 0.000 1.271 128 W CB -1.264 28.163 29.460 -0.056 0.000 1.114 128 W HN 0.160 nan 8.180 nan 0.000 0.559 129 V N 0.854 120.832 119.914 0.106 0.000 2.343 129 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 129 V C 2.031 178.142 176.094 0.029 0.000 1.051 129 V CA 2.235 64.558 62.300 0.040 0.000 1.036 129 V CB -0.846 30.955 31.823 -0.036 0.000 0.654 129 V HN -0.032 nan 8.190 nan 0.000 0.451 130 D N -0.284 120.123 120.400 0.011 0.000 2.133 130 D HA -0.212 4.428 4.640 -0.001 0.000 0.195 130 D C 2.320 178.637 176.300 0.028 0.000 0.997 130 D CA 1.339 55.344 54.000 0.008 0.000 0.840 130 D CB -0.248 40.552 40.800 -0.001 0.000 0.947 130 D HN 0.530 nan 8.370 nan 0.000 0.452 131 Q N -0.125 119.710 119.800 0.058 0.000 2.084 131 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 131 Q C 2.514 178.532 176.000 0.030 0.000 0.978 131 Q CA 0.694 56.525 55.803 0.047 0.000 0.844 131 Q CB -0.012 28.764 28.738 0.062 0.000 0.898 131 Q HN 0.367 nan 8.270 nan 0.000 0.426 132 I N 0.550 121.145 120.570 0.040 0.000 2.179 132 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 132 I C 2.420 178.550 176.117 0.021 0.000 1.088 132 I CA 0.984 62.302 61.300 0.030 0.000 1.357 132 I CB -0.397 37.629 38.000 0.042 0.000 1.051 132 I HN 0.151 nan 8.210 nan 0.000 0.409 133 A N 0.686 123.518 122.820 0.019 0.000 1.933 133 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 133 A C 2.518 180.106 177.584 0.007 0.000 1.175 133 A CA 1.844 53.887 52.037 0.011 0.000 0.628 133 A CB -0.759 18.245 19.000 0.007 0.000 0.814 133 A HN 0.447 nan 8.150 nan 0.000 0.444 134 A N -0.399 122.426 122.820 0.007 0.000 1.930 134 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 134 A C 2.118 179.702 177.584 0.000 0.000 1.175 134 A CA 1.387 53.426 52.037 0.003 0.000 0.627 134 A CB -0.503 18.500 19.000 0.004 0.000 0.815 134 A HN 0.468 nan 8.150 nan 0.000 0.443 135 L N -0.239 120.985 121.223 0.001 0.000 2.156 135 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 135 L C 0.707 177.575 176.870 -0.002 0.000 1.095 135 L CA 0.135 54.973 54.840 -0.003 0.000 0.770 135 L CB -0.561 41.496 42.059 -0.003 0.000 0.914 135 L HN 0.308 nan 8.230 nan 0.000 0.439 136 N N 0.110 118.811 118.700 0.001 0.000 2.317 136 N HA 0.005 4.744 4.740 -0.001 0.000 0.245 136 N C -0.204 175.303 175.510 -0.004 0.000 1.294 136 N CA -0.062 52.988 53.050 0.000 0.000 0.924 136 N CB 0.240 38.729 38.487 0.004 0.000 1.186 136 N HN -0.071 nan 8.380 nan 0.000 0.495 137 D N -0.299 120.097 120.400 -0.007 0.000 2.845 137 D HA 0.007 4.647 4.640 -0.001 0.000 0.235 137 D C -0.141 176.155 176.300 -0.007 0.000 1.158 137 D CA 0.162 54.157 54.000 -0.010 0.000 0.990 137 D CB -0.556 40.236 40.800 -0.014 0.000 1.094 137 D HN 0.179 nan 8.370 nan 0.000 0.486 138 S N 0.524 116.221 115.700 -0.004 0.000 2.533 138 S HA 0.106 4.576 4.470 -0.001 0.000 0.282 138 S C 1.101 175.699 174.600 -0.003 0.000 1.304 138 S CA 0.134 58.332 58.200 -0.003 0.000 1.063 138 S CB 0.698 63.898 63.200 -0.000 0.000 0.881 138 S HN 0.240 nan 8.310 nan 0.000 0.493 139 K N 1.573 121.972 120.400 -0.003 0.000 2.567 139 K HA 0.086 4.406 4.320 -0.001 0.000 0.218 139 K C 0.588 177.188 176.600 -0.001 0.000 1.440 139 K CA 0.384 56.669 56.287 -0.003 0.000 0.995 139 K CB 0.766 33.264 32.500 -0.004 0.000 1.186 139 K HN 0.706 nan 8.250 nan 0.000 0.593 140 T N -1.228 113.327 114.554 0.001 0.000 3.393 140 T HA 0.270 4.620 4.350 -0.001 0.000 0.298 140 T C -0.017 174.686 174.700 0.005 0.000 1.004 140 T CA -0.558 61.544 62.100 0.003 0.000 0.956 140 T CB 0.185 69.054 68.868 0.003 0.000 1.182 140 T HN -0.067 nan 8.240 nan 0.000 0.497 141 R N 1.374 121.876 120.500 0.004 0.000 2.543 141 R HA 0.378 4.718 4.340 -0.001 0.000 0.277 141 R C 0.984 177.288 176.300 0.007 0.000 1.074 141 R CA -0.064 56.040 56.100 0.006 0.000 1.076 141 R CB 0.667 30.969 30.300 0.003 0.000 0.993 141 R HN 0.347 nan 8.270 nan 0.000 0.459 142 K N 1.024 121.431 120.400 0.011 0.000 2.485 142 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 142 K C -0.479 176.132 176.600 0.018 0.000 1.344 142 K CA 0.168 56.464 56.287 0.015 0.000 0.948 142 K CB 0.858 33.370 32.500 0.020 0.000 1.454 142 K HN 0.550 nan 8.250 nan 0.000 0.502 143 T N 2.270 116.838 114.554 0.024 0.000 2.733 143 T HA 0.223 4.572 4.350 -0.001 0.000 0.294 143 T C -0.129 174.566 174.700 -0.007 0.000 0.956 143 T CA -0.452 61.664 62.100 0.027 0.000 0.987 143 T CB 1.383 70.293 68.868 0.070 0.000 0.920 143 T HN 0.420 nan 8.240 nan 0.000 0.470 144 T N -1.037 113.500 114.554 -0.028 0.000 2.807 144 T HA 0.453 4.803 4.350 -0.001 0.000 0.277 144 T C 1.764 176.407 174.700 -0.094 0.000 1.006 144 T CA -0.190 61.878 62.100 -0.052 0.000 1.006 144 T CB 1.173 70.020 68.868 -0.035 0.000 1.274 144 T HN 0.337 nan 8.240 nan 0.000 0.569 145 S N -0.114 115.523 115.700 -0.105 0.000 2.399 145 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 145 S C 1.573 176.110 174.600 -0.106 0.000 1.022 145 S CA 0.876 58.993 58.200 -0.139 0.000 0.983 145 S CB -0.719 62.396 63.200 -0.142 0.000 0.803 145 S HN 0.682 nan 8.310 nan 0.000 0.480 146 E N 1.381 121.539 120.200 -0.070 0.000 2.150 146 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 146 E C 2.200 178.777 176.600 -0.039 0.000 0.985 146 E CA 1.420 57.791 56.400 -0.048 0.000 0.814 146 E CB -0.952 28.729 29.700 -0.031 0.000 0.752 146 E HN 0.662 nan 8.360 nan 0.000 0.466 147 T N 1.045 115.574 114.554 -0.041 0.000 2.708 147 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 147 T C 2.153 176.835 174.700 -0.029 0.000 1.037 147 T CA 1.335 63.427 62.100 -0.013 0.000 1.146 147 T CB -0.229 68.642 68.868 0.004 0.000 0.865 147 T HN -0.015 nan 8.240 nan 0.000 0.435 148 V N 1.337 121.169 119.914 -0.136 0.000 2.358 148 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 148 V C 2.601 178.661 176.094 -0.056 0.000 1.047 148 V CA 1.629 63.805 62.300 -0.206 0.000 1.035 148 V CB -0.626 31.014 31.823 -0.305 0.000 0.658 148 V HN 0.343 nan 8.190 nan 0.000 0.452 149 R N 0.295 120.759 120.500 -0.059 0.000 2.091 149 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 149 R C 2.289 178.584 176.300 -0.009 0.000 1.136 149 R CA 1.794 57.870 56.100 -0.039 0.000 0.959 149 R CB -0.443 29.828 30.300 -0.047 0.000 0.856 149 R HN 0.499 nan 8.270 nan 0.000 0.437 150 A N 0.052 122.872 122.820 0.000 0.000 1.898 150 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 150 A C 2.256 179.863 177.584 0.038 0.000 1.181 150 A CA 1.515 53.562 52.037 0.017 0.000 0.620 150 A CB -0.479 18.532 19.000 0.018 0.000 0.819 150 A HN 0.227 nan 8.150 nan 0.000 0.442 151 V N 0.273 120.227 119.914 0.066 0.000 2.295 151 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 151 V C 2.560 178.708 176.094 0.090 0.000 1.049 151 V CA 1.975 64.337 62.300 0.104 0.000 1.024 151 V CB -0.778 31.175 31.823 0.217 0.000 0.648 151 V HN 0.568 nan 8.190 nan 0.000 0.447 152 L N -0.347 120.924 121.223 0.080 0.000 2.093 152 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 152 L C 2.380 179.274 176.870 0.040 0.000 1.085 152 L CA 1.401 56.280 54.840 0.065 0.000 0.755 152 L CB -0.789 41.285 42.059 0.026 0.000 0.904 152 L HN 0.358 nan 8.230 nan 0.000 0.435 153 D N 0.576 120.991 120.400 0.025 0.000 2.117 153 D HA -0.072 4.568 4.640 -0.001 0.000 0.197 153 D C 1.526 177.840 176.300 0.023 0.000 0.987 153 D CA 1.257 55.267 54.000 0.017 0.000 0.829 153 D CB -0.111 40.694 40.800 0.009 0.000 0.961 153 D HN 0.385 nan 8.370 nan 0.000 0.460 154 S N 0.000 115.717 115.700 0.029 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 154 S CA 0.000 58.217 58.200 0.028 0.000 1.107 154 S CB 0.000 63.218 63.200 0.029 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517