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 1bp7_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 0.000 175.488 175.510 -0.036 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.502 38.487 0.025 0.000 1.341 3 T N 0.969 115.469 114.554 -0.091 0.000 2.794 3 T HA 0.330 4.680 4.350 0.000 0.000 0.296 3 T C 0.003 174.470 174.700 -0.388 0.000 0.949 3 T CA 0.078 62.040 62.100 -0.230 0.000 1.101 3 T CB 0.549 69.242 68.868 -0.292 0.000 0.905 3 T HN 0.228 nan 8.240 nan 0.000 0.516 4 K N 4.037 124.272 120.400 -0.274 0.000 2.234 4 K HA 0.383 4.703 4.320 0.000 0.000 0.282 4 K C -0.860 175.604 176.600 -0.226 0.000 1.039 4 K CA -0.502 55.677 56.287 -0.180 0.000 0.928 4 K CB 0.749 33.225 32.500 -0.040 0.000 1.039 4 K HN 0.573 nan 8.250 nan 0.000 0.470 5 Y N 0.951 121.346 120.300 0.159 0.000 2.403 5 Y HA 0.160 4.710 4.550 0.000 0.000 0.323 5 Y C 0.694 176.720 175.900 0.210 0.000 1.226 5 Y CA -0.953 57.277 58.100 0.217 0.000 1.235 5 Y CB 0.777 39.490 38.460 0.422 0.000 1.248 5 Y HN 0.564 nan 8.280 nan 0.000 0.489 6 N N 1.137 120.071 118.700 0.390 0.000 2.441 6 N HA -0.039 4.702 4.740 0.000 0.000 0.251 6 N C 1.093 176.756 175.510 0.254 0.000 1.242 6 N CA 0.086 53.292 53.050 0.261 0.000 0.898 6 N CB 0.646 39.262 38.487 0.216 0.000 1.100 6 N HN 0.582 nan 8.380 nan 0.000 0.443 7 K N 1.876 122.356 120.400 0.134 0.000 2.062 7 K HA -0.105 4.215 4.320 0.000 0.000 0.205 7 K C 0.671 177.202 176.600 -0.116 0.000 1.051 7 K CA 1.310 57.609 56.287 0.020 0.000 0.941 7 K CB 0.104 32.620 32.500 0.028 0.000 0.719 7 K HN 0.662 nan 8.250 nan 0.000 0.440 8 E N -0.416 119.777 120.200 -0.013 0.000 2.208 8 E HA -0.160 4.190 4.350 0.000 0.000 0.193 8 E C 1.779 178.416 176.600 0.061 0.000 0.988 8 E CA 0.653 57.044 56.400 -0.015 0.000 0.828 8 E CB -0.181 29.535 29.700 0.026 0.000 0.763 8 E HN 0.257 nan 8.360 nan 0.000 0.478 9 F N 1.506 121.452 119.950 -0.007 0.000 2.259 9 F HA -0.036 4.491 4.527 0.000 0.000 0.298 9 F C 1.761 177.593 175.800 0.053 0.000 1.088 9 F CA 0.954 58.973 58.000 0.032 0.000 1.358 9 F CB -0.053 38.979 39.000 0.053 0.000 1.040 9 F HN -0.124 nan 8.300 nan 0.000 0.505 10 L N -0.429 120.676 121.223 -0.195 0.000 2.131 10 L HA -0.137 4.203 4.340 0.000 0.000 0.206 10 L C 2.477 179.133 176.870 -0.357 0.000 1.087 10 L CA 0.739 55.385 54.840 -0.323 0.000 0.767 10 L CB -0.601 41.428 42.059 -0.050 0.000 0.917 10 L HN 0.195 nan 8.230 nan 0.000 0.441 11 L N -1.337 119.607 121.223 -0.464 0.000 2.017 11 L HA -0.280 4.060 4.340 0.000 0.000 0.208 11 L C 2.614 179.391 176.870 -0.155 0.000 1.073 11 L CA 1.549 56.126 54.840 -0.437 0.000 0.745 11 L CB -0.542 41.275 42.059 -0.404 0.000 0.894 11 L HN 0.245 nan 8.230 nan 0.000 0.432 12 Y N 0.182 120.378 120.300 -0.173 0.000 2.109 12 Y HA -0.293 4.257 4.550 0.000 0.000 0.285 12 Y C 2.384 178.255 175.900 -0.048 0.000 1.131 12 Y CA 1.560 59.618 58.100 -0.069 0.000 1.121 12 Y CB -0.338 38.108 38.460 -0.023 0.000 0.987 12 Y HN 0.003 nan 8.280 nan 0.000 0.495 13 L N 1.078 122.297 121.223 -0.006 0.000 2.081 13 L HA -0.188 4.152 4.340 0.000 0.000 0.212 13 L C 2.435 179.284 176.870 -0.036 0.000 1.080 13 L CA 2.078 56.881 54.840 -0.062 0.000 0.754 13 L CB -1.475 40.369 42.059 -0.359 0.000 0.893 13 L HN 0.392 nan 8.230 nan 0.000 0.433 14 A N -0.730 122.036 122.820 -0.090 0.000 1.883 14 A HA -0.121 4.199 4.320 0.000 0.000 0.217 14 A C 2.380 179.944 177.584 -0.032 0.000 1.186 14 A CA 1.750 53.769 52.037 -0.031 0.000 0.624 14 A CB -1.555 17.456 19.000 0.019 0.000 0.822 14 A HN 0.515 nan 8.150 nan 0.000 0.444 15 G N -1.673 107.073 108.800 -0.090 0.000 2.418 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 15 G C 1.469 176.301 174.900 -0.113 0.000 1.158 15 G CA 1.087 46.123 45.100 -0.107 0.000 0.771 15 G HN 0.462 nan 8.290 nan 0.000 0.545 16 F N 0.991 120.775 119.950 -0.277 0.000 2.216 16 F HA -0.042 4.485 4.527 0.000 0.000 0.300 16 F C 2.646 178.410 175.800 -0.060 0.000 1.085 16 F CA 0.975 58.858 58.000 -0.195 0.000 1.326 16 F CB 0.049 38.933 39.000 -0.192 0.000 1.027 16 F HN 0.005 nan 8.300 nan 0.000 0.497 17 V N -0.096 119.878 119.914 0.100 0.000 2.358 17 V HA -0.268 3.852 4.120 0.000 0.000 0.246 17 V C 1.831 177.911 176.094 -0.023 0.000 1.047 17 V CA 2.120 64.490 62.300 0.116 0.000 1.035 17 V CB -0.588 31.383 31.823 0.247 0.000 0.658 17 V HN 0.199 nan 8.190 nan 0.000 0.452 18 D N 0.191 120.561 120.400 -0.050 0.000 2.310 18 D HA -0.039 4.601 4.640 0.000 0.000 0.212 18 D C 1.889 178.105 176.300 -0.139 0.000 0.965 18 D CA 1.222 55.178 54.000 -0.073 0.000 0.879 18 D CB -0.117 40.646 40.800 -0.061 0.000 0.921 18 D HN 0.481 nan 8.370 nan 0.000 0.510 19 G N 0.295 108.953 108.800 -0.237 0.000 2.624 19 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 19 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 19 G C 1.046 175.718 174.900 -0.380 0.000 1.274 19 G CA 0.223 45.119 45.100 -0.341 0.000 0.856 19 G HN 0.064 nan 8.290 nan 0.000 0.555 20 D N 0.541 120.578 120.400 -0.605 0.000 2.379 20 D HA 0.182 4.822 4.640 0.000 0.000 0.208 20 D C 1.465 177.612 176.300 -0.254 0.000 1.065 20 D CA 0.153 53.888 54.000 -0.441 0.000 0.848 20 D CB 0.461 40.922 40.800 -0.565 0.000 0.949 20 D HN 0.270 nan 8.370 nan 0.000 0.509 21 G N 0.185 108.862 108.800 -0.205 0.000 2.616 21 G HA2 0.366 4.326 3.960 0.000 0.000 0.268 21 G HA3 0.366 4.326 3.960 0.000 0.000 0.268 21 G C -0.396 174.436 174.900 -0.113 0.000 1.213 21 G CA -0.182 44.839 45.100 -0.132 0.000 0.926 21 G HN 0.072 nan 8.290 nan 0.000 0.523 22 S N -0.786 114.835 115.700 -0.132 0.000 2.652 22 S HA 0.367 4.837 4.470 0.000 0.000 0.273 22 S C -0.976 173.620 174.600 -0.007 0.000 1.172 22 S CA -0.734 57.429 58.200 -0.062 0.000 1.009 22 S CB 0.591 63.745 63.200 -0.077 0.000 1.094 22 S HN 0.458 nan 8.310 nan 0.000 0.471 23 I N 5.839 126.453 120.570 0.073 0.000 2.291 23 I HA 0.416 4.586 4.170 0.000 0.000 0.292 23 I C -0.112 176.050 176.117 0.075 0.000 1.064 23 I CA -0.050 61.331 61.300 0.136 0.000 1.269 23 I CB 0.627 38.722 38.000 0.158 0.000 1.418 23 I HN 0.576 nan 8.210 nan 0.000 0.485 24 I N 5.239 125.849 120.570 0.068 0.000 2.676 24 I HA 0.818 4.988 4.170 0.000 0.000 0.309 24 I C 0.145 176.294 176.117 0.052 0.000 0.990 24 I CA -0.629 60.695 61.300 0.041 0.000 1.168 24 I CB 1.754 39.765 38.000 0.019 0.000 1.343 24 I HN 0.574 nan 8.210 nan 0.000 0.482 25 A N 4.242 127.083 122.820 0.035 0.000 2.465 25 A HA 0.705 5.025 4.320 0.000 0.000 0.292 25 A C -1.087 176.502 177.584 0.008 0.000 1.041 25 A CA -0.539 51.518 52.037 0.033 0.000 0.718 25 A CB 1.348 20.372 19.000 0.041 0.000 1.266 25 A HN 0.711 nan 8.150 nan 0.000 0.403 26 Q N 0.560 120.361 119.800 0.001 0.000 2.587 26 Q HA 0.741 5.081 4.340 0.000 0.000 0.293 26 Q C -1.230 174.747 176.000 -0.039 0.000 1.083 26 Q CA -0.796 54.996 55.803 -0.018 0.000 0.792 26 Q CB 2.778 31.513 28.738 -0.006 0.000 1.484 26 Q HN 0.670 nan 8.270 nan 0.000 0.446 27 I N 1.853 122.389 120.570 -0.056 0.000 2.521 27 I HA 0.271 4.441 4.170 0.000 0.000 0.277 27 I C -0.919 175.180 176.117 -0.029 0.000 1.054 27 I CA -0.664 60.591 61.300 -0.076 0.000 1.117 27 I CB 0.896 38.789 38.000 -0.179 0.000 1.217 27 I HN 0.248 nan 8.210 nan 0.000 0.469 28 K N 6.856 127.262 120.400 0.011 0.000 2.227 28 K HA 0.394 4.714 4.320 0.000 0.000 0.280 28 K C -2.596 174.084 176.600 0.133 0.000 1.041 28 K CA -1.761 54.553 56.287 0.045 0.000 0.905 28 K CB 1.028 33.535 32.500 0.011 0.000 1.068 28 K HN 0.167 nan 8.250 nan 0.000 0.470 29 P HA 0.015 nan 4.420 nan 0.000 0.269 29 P C -0.846 176.495 177.300 0.069 0.000 1.252 29 P CA 0.011 63.255 63.100 0.240 0.000 0.780 29 P CB 0.280 32.105 31.700 0.208 0.000 0.829 30 N N 3.337 122.047 118.700 0.016 0.000 2.519 30 N HA 0.056 4.796 4.740 0.000 0.000 0.286 30 N C 1.034 176.631 175.510 0.145 0.000 1.079 30 N CA -0.345 52.772 53.050 0.112 0.000 0.878 30 N CB 1.357 39.978 38.487 0.223 0.000 1.375 30 N HN 0.164 nan 8.380 nan 0.000 0.514 31 Q N 0.575 120.418 119.800 0.072 0.000 2.197 31 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 31 Q C 1.336 177.362 176.000 0.043 0.000 0.984 31 Q CA 1.502 57.323 55.803 0.030 0.000 0.869 31 Q CB -0.100 28.641 28.738 0.006 0.000 0.906 31 Q HN 0.745 nan 8.270 nan 0.000 0.426 32 S N -0.813 114.927 115.700 0.066 0.000 2.595 32 S HA -0.077 4.393 4.470 0.000 0.000 0.235 32 S C 0.223 174.704 174.600 -0.199 0.000 0.974 32 S CA 0.034 58.189 58.200 -0.076 0.000 0.942 32 S CB -0.234 62.881 63.200 -0.143 0.000 0.766 32 S HN 0.136 nan 8.310 nan 0.000 0.536 33 Y N 1.031 121.279 120.300 -0.087 0.000 2.457 33 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 33 Y C 1.283 177.052 175.900 -0.219 0.000 1.119 33 Y CA -1.362 56.666 58.100 -0.121 0.000 1.143 33 Y CB 1.217 39.638 38.460 -0.065 0.000 1.230 33 Y HN -0.030 nan 8.280 nan 0.000 0.469 34 K N 0.869 121.152 120.400 -0.195 0.000 2.127 34 K HA -0.158 4.162 4.320 0.000 0.000 0.208 34 K C 0.230 176.436 176.600 -0.657 0.000 1.047 34 K CA 2.101 58.082 56.287 -0.510 0.000 0.927 34 K CB -0.251 31.787 32.500 -0.769 0.000 0.716 34 K HN 0.594 nan 8.250 nan 0.000 0.450 35 F N 0.177 119.992 119.950 -0.225 0.000 2.668 35 F HA 0.384 4.911 4.527 0.000 0.000 0.301 35 F C 0.163 175.828 175.800 -0.224 0.000 1.106 35 F CA -0.516 57.302 58.000 -0.303 0.000 1.289 35 F CB 0.408 38.965 39.000 -0.739 0.000 1.006 35 F HN -0.031 nan 8.300 nan 0.000 0.535 36 K N -0.612 119.751 120.400 -0.061 0.000 3.529 36 K HA -0.254 4.066 4.320 0.000 0.000 0.313 36 K C -0.686 175.667 176.600 -0.412 0.000 1.316 36 K CA 1.218 57.374 56.287 -0.217 0.000 0.988 36 K CB -1.521 30.776 32.500 -0.338 0.000 1.252 36 K HN 0.506 nan 8.250 nan 0.000 0.438 37 H N -0.746 118.362 119.070 0.063 0.000 2.894 37 H HA 0.299 4.856 4.556 0.000 0.000 0.367 37 H C -0.802 174.391 175.328 -0.225 0.000 1.144 37 H CA -0.912 55.137 56.048 0.002 0.000 1.180 37 H CB 1.791 31.678 29.762 0.209 0.000 1.758 37 H HN 0.087 nan 8.280 nan 0.000 0.541 38 Q N 2.690 122.289 119.800 -0.334 0.000 2.282 38 Q HA 0.375 4.715 4.340 0.000 0.000 0.260 38 Q C -1.212 174.738 176.000 -0.084 0.000 0.964 38 Q CA -0.936 54.532 55.803 -0.559 0.000 0.880 38 Q CB 1.224 29.487 28.738 -0.792 0.000 1.286 38 Q HN 0.627 nan 8.270 nan 0.000 0.445 39 L N 3.094 124.338 121.223 0.035 0.000 2.328 39 L HA 0.256 4.596 4.340 0.000 0.000 0.280 39 L C -0.110 176.786 176.870 0.043 0.000 1.111 39 L CA -0.177 54.688 54.840 0.042 0.000 0.909 39 L CB 1.232 43.334 42.059 0.071 0.000 1.277 39 L HN 0.518 nan 8.230 nan 0.000 0.433 40 S N 3.357 119.071 115.700 0.023 0.000 2.452 40 S HA 0.595 5.065 4.470 0.000 0.000 0.284 40 S C -0.408 174.222 174.600 0.050 0.000 1.171 40 S CA -0.528 57.698 58.200 0.043 0.000 1.064 40 S CB 0.440 63.660 63.200 0.033 0.000 0.967 40 S HN 0.267 nan 8.310 nan 0.000 0.484 41 L N 4.070 125.336 121.223 0.073 0.000 2.346 41 L HA 0.737 5.077 4.340 0.000 0.000 0.274 41 L C 0.152 177.078 176.870 0.094 0.000 1.007 41 L CA -0.018 54.872 54.840 0.084 0.000 0.818 41 L CB 1.956 44.076 42.059 0.102 0.000 1.284 41 L HN 0.738 nan 8.230 nan 0.000 0.424 42 T N 2.032 116.646 114.554 0.099 0.000 3.097 42 T HA 0.473 4.823 4.350 0.000 0.000 0.332 42 T C -1.600 173.194 174.700 0.157 0.000 1.269 42 T CA -0.454 61.707 62.100 0.103 0.000 1.076 42 T CB 0.543 69.433 68.868 0.036 0.000 1.209 42 T HN 0.248 nan 8.240 nan 0.000 0.474 43 F N 4.410 124.379 119.950 0.032 0.000 2.385 43 F HA 0.646 5.173 4.527 0.000 0.000 0.360 43 F C -0.036 175.789 175.800 0.041 0.000 1.122 43 F CA -0.472 57.578 58.000 0.083 0.000 1.090 43 F CB 1.229 40.340 39.000 0.184 0.000 1.150 43 F HN 0.675 nan 8.300 nan 0.000 0.472 44 Q N 4.084 123.573 119.800 -0.518 0.000 2.301 44 Q HA 0.771 5.111 4.340 0.000 0.000 0.267 44 Q C -1.617 174.059 176.000 -0.540 0.000 1.035 44 Q CA -1.182 54.356 55.803 -0.441 0.000 0.856 44 Q CB 2.785 31.390 28.738 -0.221 0.000 1.337 44 Q HN 0.565 nan 8.270 nan 0.000 0.450 45 V N 1.648 121.425 119.914 -0.229 0.000 2.610 45 V HA 0.327 4.447 4.120 0.000 0.000 0.298 45 V C -0.844 175.271 176.094 0.035 0.000 1.067 45 V CA -0.776 61.490 62.300 -0.058 0.000 0.894 45 V CB 1.891 33.765 31.823 0.084 0.000 1.015 45 V HN 0.854 nan 8.190 nan 0.000 0.432 46 T N 3.618 118.182 114.554 0.017 0.000 2.888 46 T HA 0.856 5.206 4.350 0.000 0.000 0.284 46 T C -0.806 173.922 174.700 0.046 0.000 1.017 46 T CA -0.788 61.322 62.100 0.018 0.000 1.022 46 T CB 2.339 71.191 68.868 -0.027 0.000 1.013 46 T HN 0.532 nan 8.240 nan 0.000 0.465 47 Q N 0.490 120.313 119.800 0.038 0.000 2.575 47 Q HA 0.324 4.664 4.340 0.000 0.000 0.290 47 Q C -1.000 175.002 176.000 0.004 0.000 0.963 47 Q CA -0.891 54.924 55.803 0.021 0.000 0.783 47 Q CB 2.335 31.088 28.738 0.026 0.000 1.467 47 Q HN 0.524 nan 8.270 nan 0.000 0.402 48 K N 0.872 121.267 120.400 -0.008 0.000 2.448 48 K HA 0.071 4.391 4.320 0.000 0.000 0.278 48 K C 0.792 177.402 176.600 0.016 0.000 1.009 48 K CA 0.376 56.666 56.287 0.005 0.000 0.995 48 K CB 0.561 33.065 32.500 0.007 0.000 0.917 48 K HN 0.597 nan 8.250 nan 0.000 0.481 49 T N 2.226 116.798 114.554 0.030 0.000 2.822 49 T HA -0.223 4.127 4.350 0.000 0.000 0.270 49 T C 1.712 176.454 174.700 0.069 0.000 1.064 49 T CA 1.739 63.867 62.100 0.047 0.000 1.131 49 T CB -0.050 68.846 68.868 0.048 0.000 0.858 49 T HN 0.674 nan 8.240 nan 0.000 0.483 50 Q N 0.504 120.347 119.800 0.072 0.000 2.436 50 Q HA 0.075 4.415 4.340 0.000 0.000 0.209 50 Q C 1.903 178.005 176.000 0.171 0.000 0.965 50 Q CA 0.966 56.838 55.803 0.116 0.000 0.910 50 Q CB -0.015 28.780 28.738 0.096 0.000 0.980 50 Q HN 0.277 nan 8.270 nan 0.000 0.491 51 R N 0.175 120.712 120.500 0.062 0.000 2.509 51 R HA 0.212 4.552 4.340 0.000 0.000 0.300 51 R C 1.658 177.796 176.300 -0.269 0.000 0.985 51 R CA -0.125 55.909 56.100 -0.111 0.000 1.092 51 R CB 0.288 30.494 30.300 -0.157 0.000 1.237 51 R HN 0.267 nan 8.270 nan 0.000 0.546 52 R N 1.316 121.796 120.500 -0.034 0.000 2.103 52 R HA -0.195 4.145 4.340 0.000 0.000 0.242 52 R C 1.773 178.070 176.300 -0.005 0.000 1.142 52 R CA 2.261 58.365 56.100 0.007 0.000 0.960 52 R CB -0.511 29.841 30.300 0.086 0.000 0.858 52 R HN 0.483 nan 8.270 nan 0.000 0.439 53 W N 0.045 121.407 121.300 0.104 0.000 2.285 53 W HA -0.290 4.370 4.660 0.000 0.000 0.290 53 W C 1.326 177.909 176.519 0.106 0.000 1.217 53 W CA 0.669 58.068 57.345 0.089 0.000 1.207 53 W CB -1.068 28.436 29.460 0.074 0.000 1.136 53 W HN 0.172 nan 8.180 nan 0.000 0.546 54 F N 1.478 120.919 119.950 -0.849 0.000 2.293 54 F HA -0.071 4.456 4.527 0.000 0.000 0.297 54 F C 2.143 177.721 175.800 -0.370 0.000 1.089 54 F CA 1.277 58.764 58.000 -0.856 0.000 1.377 54 F CB -0.500 37.816 39.000 -1.139 0.000 1.051 54 F HN -0.289 nan 8.300 nan 0.000 0.511 55 L N 0.218 121.360 121.223 -0.134 0.000 2.109 55 L HA -0.149 4.191 4.340 0.000 0.000 0.207 55 L C 2.022 178.846 176.870 -0.077 0.000 1.086 55 L CA 1.466 56.247 54.840 -0.098 0.000 0.760 55 L CB -1.317 40.771 42.059 0.048 0.000 0.910 55 L HN 0.094 nan 8.230 nan 0.000 0.437 56 D N -0.596 119.806 120.400 0.003 0.000 2.178 56 D HA -0.151 4.489 4.640 0.000 0.000 0.202 56 D C 2.130 178.427 176.300 -0.005 0.000 0.974 56 D CA 0.614 54.645 54.000 0.052 0.000 0.841 56 D CB 0.152 41.017 40.800 0.109 0.000 0.953 56 D HN 0.198 nan 8.370 nan 0.000 0.478 57 K N 0.717 121.079 120.400 -0.063 0.000 2.097 57 K HA -0.006 4.314 4.320 0.000 0.000 0.205 57 K C 2.255 178.723 176.600 -0.219 0.000 1.050 57 K CA 0.176 56.396 56.287 -0.112 0.000 0.938 57 K CB -0.256 32.162 32.500 -0.136 0.000 0.718 57 K HN 0.221 nan 8.250 nan 0.000 0.442 58 L N 0.692 121.706 121.223 -0.349 0.000 2.141 58 L HA -0.161 4.179 4.340 0.000 0.000 0.209 58 L C 2.251 178.947 176.870 -0.290 0.000 1.094 58 L CA 0.721 55.310 54.840 -0.419 0.000 0.763 58 L CB -0.247 41.371 42.059 -0.736 0.000 0.908 58 L HN -0.065 nan 8.230 nan 0.000 0.437 59 V N -0.227 119.609 119.914 -0.131 0.000 2.490 59 V HA -0.294 3.826 4.120 0.000 0.000 0.250 59 V C 2.106 178.216 176.094 0.027 0.000 1.061 59 V CA 2.027 64.375 62.300 0.081 0.000 1.064 59 V CB -0.423 31.498 31.823 0.163 0.000 0.670 59 V HN 0.488 nan 8.190 nan 0.000 0.461 60 D N 0.205 120.587 120.400 -0.031 0.000 2.091 60 D HA -0.153 4.487 4.640 0.000 0.000 0.199 60 D C 2.193 178.443 176.300 -0.083 0.000 0.980 60 D CA 1.456 55.431 54.000 -0.040 0.000 0.831 60 D CB -0.085 40.685 40.800 -0.050 0.000 0.987 60 D HN 0.539 nan 8.370 nan 0.000 0.460 61 E N 0.029 120.128 120.200 -0.169 0.000 2.077 61 E HA -0.136 4.214 4.350 0.000 0.000 0.193 61 E C 2.384 178.861 176.600 -0.206 0.000 0.989 61 E CA 0.739 56.938 56.400 -0.335 0.000 0.800 61 E CB -0.088 29.267 29.700 -0.576 0.000 0.746 61 E HN 0.443 nan 8.360 nan 0.000 0.452 62 I N 0.034 120.572 120.570 -0.053 0.000 2.928 62 I HA -0.039 4.131 4.170 0.000 0.000 0.266 62 I C 1.887 178.164 176.117 0.267 0.000 1.234 62 I CA 0.706 62.061 61.300 0.091 0.000 1.483 62 I CB -0.100 37.799 38.000 -0.169 0.000 1.097 62 I HN 0.302 nan 8.210 nan 0.000 0.455 63 G N 0.701 109.578 108.800 0.128 0.000 2.417 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 63 G C 0.396 175.364 174.900 0.113 0.000 1.103 63 G CA 0.341 45.507 45.100 0.109 0.000 0.647 63 G HN 0.246 nan 8.290 nan 0.000 0.512 64 V N 0.193 120.193 119.914 0.143 0.000 3.181 64 V HA 0.895 5.015 4.120 0.000 0.000 0.314 64 V C 0.957 177.163 176.094 0.187 0.000 1.173 64 V CA 1.100 63.485 62.300 0.141 0.000 1.052 64 V CB 1.402 33.302 31.823 0.128 0.000 1.123 64 V HN 2.486 nan 8.190 nan 0.000 0.454 65 G N 0.895 109.784 108.800 0.147 0.000 2.710 65 G HA2 0.021 3.981 3.960 0.000 0.000 0.668 65 G HA3 0.021 3.981 3.960 0.000 0.000 0.668 65 G C -1.362 173.642 174.900 0.173 0.000 1.320 65 G CA 0.192 45.327 45.100 0.059 0.000 0.860 65 G HN 2.183 nan 8.290 nan 0.000 0.538 66 Y N -3.551 116.660 120.300 -0.148 0.000 2.689 66 Y HA 0.803 5.353 4.550 0.000 0.000 0.333 66 Y C -0.634 175.254 175.900 -0.021 0.000 1.190 66 Y CA -1.467 56.618 58.100 -0.025 0.000 1.063 66 Y CB 1.221 39.666 38.460 -0.025 0.000 1.294 66 Y HN 0.925 nan 8.280 nan 0.000 0.466 67 V N 2.857 122.904 119.914 0.222 0.000 2.444 67 V HA 0.604 4.724 4.120 0.000 0.000 0.294 67 V C -0.636 175.572 176.094 0.191 0.000 1.022 67 V CA -0.737 61.637 62.300 0.124 0.000 0.850 67 V CB 1.338 33.258 31.823 0.162 0.000 0.992 67 V HN 0.871 nan 8.190 nan 0.000 0.426 68 R N 2.247 122.811 120.500 0.107 0.000 2.720 68 R HA 0.795 5.135 4.340 0.000 0.000 0.272 68 R C -0.979 175.372 176.300 0.086 0.000 0.991 68 R CA -0.694 55.496 56.100 0.151 0.000 1.010 68 R CB 1.130 31.532 30.300 0.171 0.000 1.141 68 R HN 0.529 nan 8.270 nan 0.000 0.494 69 D N -0.601 119.848 120.400 0.082 0.000 2.198 69 D HA 0.400 5.040 4.640 0.000 0.000 0.247 69 D C -0.606 175.723 176.300 0.048 0.000 1.010 69 D CA -0.801 53.235 54.000 0.060 0.000 0.880 69 D CB 0.970 41.806 40.800 0.059 0.000 1.209 69 D HN 0.699 nan 8.370 nan 0.000 0.451 70 R N 2.197 122.719 120.500 0.037 0.000 2.533 70 R HA 0.521 4.861 4.340 0.000 0.000 0.268 70 R C 0.517 176.831 176.300 0.024 0.000 1.303 70 R CA -0.317 55.800 56.100 0.029 0.000 1.429 70 R CB -0.026 30.288 30.300 0.023 0.000 1.361 70 R HN 0.602 nan 8.270 nan 0.000 0.745 71 G N 1.114 109.930 108.800 0.027 0.000 2.520 71 G HA2 -0.402 3.558 3.960 0.000 0.000 0.248 71 G HA3 -0.402 3.558 3.960 0.000 0.000 0.248 71 G C 0.755 175.670 174.900 0.024 0.000 1.161 71 G CA 0.082 45.196 45.100 0.023 0.000 0.946 71 G HN 0.499 nan 8.290 nan 0.000 0.565 72 S N -0.475 115.236 115.700 0.019 0.000 2.442 72 S HA 0.264 4.734 4.470 0.000 0.000 0.236 72 S C 1.060 175.672 174.600 0.019 0.000 1.007 72 S CA 1.657 59.868 58.200 0.019 0.000 0.965 72 S CB -0.071 63.137 63.200 0.013 0.000 0.773 72 S HN 1.373 nan 8.310 nan 0.000 0.504 73 V N 0.248 120.173 119.914 0.017 0.000 2.919 73 V HA 0.701 4.821 4.120 0.000 0.000 0.316 73 V C -0.130 175.977 176.094 0.021 0.000 1.077 73 V CA -0.737 61.572 62.300 0.015 0.000 0.977 73 V CB 2.007 33.833 31.823 0.005 0.000 1.039 73 V HN 0.200 nan 8.190 nan 0.000 0.441 74 S N 0.613 116.327 115.700 0.023 0.000 2.549 74 S HA 0.655 5.125 4.470 0.000 0.000 0.280 74 S C -1.630 172.985 174.600 0.025 0.000 1.109 74 S CA -0.637 57.582 58.200 0.032 0.000 0.905 74 S CB 1.766 64.994 63.200 0.046 0.000 1.081 74 S HN 0.889 nan 8.310 nan 0.000 0.477 75 D N 1.172 121.580 120.400 0.013 0.000 2.457 75 D HA 0.379 5.019 4.640 0.000 0.000 0.240 75 D C -1.392 174.894 176.300 -0.024 0.000 1.041 75 D CA -0.319 53.673 54.000 -0.014 0.000 0.861 75 D CB 1.028 41.788 40.800 -0.067 0.000 1.394 75 D HN 0.439 nan 8.370 nan 0.000 0.473 76 Y N 1.776 121.990 120.300 -0.142 0.000 2.335 76 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 76 Y C -1.522 174.218 175.900 -0.266 0.000 0.987 76 Y CA -0.725 57.269 58.100 -0.176 0.000 1.140 76 Y CB 0.409 38.807 38.460 -0.104 0.000 1.173 76 Y HN 0.276 nan 8.280 nan 0.000 0.486 77 I N 7.065 126.996 120.570 -1.066 0.000 2.433 77 I HA 0.342 4.512 4.170 0.000 0.000 0.292 77 I C -1.165 174.426 176.117 -0.877 0.000 1.001 77 I CA -0.559 60.199 61.300 -0.903 0.000 1.119 77 I CB 1.933 39.413 38.000 -0.867 0.000 1.289 77 I HN 0.664 nan 8.210 nan 0.000 0.438 78 L N 5.579 126.560 121.223 -0.403 0.000 2.353 78 L HA 0.440 4.780 4.340 0.000 0.000 0.270 78 L C 0.187 177.076 176.870 0.033 0.000 1.003 78 L CA 0.174 54.942 54.840 -0.121 0.000 0.862 78 L CB 1.490 43.611 42.059 0.103 0.000 1.221 78 L HN 0.658 nan 8.230 nan 0.000 0.430 79 S N 1.713 117.444 115.700 0.052 0.000 2.520 79 S HA 0.148 4.619 4.470 0.000 0.000 0.219 79 S C 0.377 175.045 174.600 0.113 0.000 1.028 79 S CA -0.231 58.026 58.200 0.095 0.000 0.921 79 S CB 0.302 63.565 63.200 0.105 0.000 0.844 79 S HN 0.621 nan 8.310 nan 0.000 0.495 80 E N 1.376 121.644 120.200 0.114 0.000 2.415 80 E HA 0.091 4.441 4.350 0.000 0.000 0.260 80 E C 0.661 177.335 176.600 0.124 0.000 1.016 80 E CA -0.134 56.333 56.400 0.112 0.000 0.924 80 E CB 0.463 30.227 29.700 0.106 0.000 0.961 80 E HN 0.319 nan 8.360 nan 0.000 0.459 81 I N 3.913 124.554 120.570 0.118 0.000 2.127 81 I HA -0.321 3.849 4.170 0.000 0.000 0.241 81 I C 2.267 178.466 176.117 0.137 0.000 1.075 81 I CA 1.128 62.505 61.300 0.128 0.000 1.334 81 I CB -0.243 37.822 38.000 0.108 0.000 1.040 81 I HN 0.420 nan 8.210 nan 0.000 0.405 82 K N 0.789 121.251 120.400 0.103 0.000 2.032 82 K HA -0.140 4.180 4.320 0.000 0.000 0.209 82 K C -0.624 176.067 176.600 0.152 0.000 1.048 82 K CA 1.796 58.137 56.287 0.091 0.000 0.927 82 K CB -1.344 31.191 32.500 0.058 0.000 0.712 82 K HN 0.220 nan 8.250 nan 0.000 0.441 83 P HA -0.076 nan 4.420 nan 0.000 0.220 83 P C 1.180 178.627 177.300 0.246 0.000 1.152 83 P CA 0.583 63.798 63.100 0.192 0.000 0.812 83 P CB 0.059 31.852 31.700 0.155 0.000 0.792 84 L N -0.048 121.308 121.223 0.220 0.000 1.976 84 L HA -0.180 4.160 4.340 0.000 0.000 0.209 84 L C 2.501 179.524 176.870 0.256 0.000 1.071 84 L CA 2.017 57.000 54.840 0.240 0.000 0.746 84 L CB -1.779 40.401 42.059 0.201 0.000 0.890 84 L HN 0.048 nan 8.230 nan 0.000 0.432 85 H N -0.208 118.941 119.070 0.131 0.000 2.353 85 H HA -0.254 4.302 4.556 0.000 0.000 0.298 85 H C 2.017 177.407 175.328 0.103 0.000 1.103 85 H CA 2.257 58.362 56.048 0.094 0.000 1.293 85 H CB -0.316 29.493 29.762 0.080 0.000 1.372 85 H HN 0.606 nan 8.280 nan 0.000 0.501 86 N N -0.260 118.665 118.700 0.374 0.000 2.244 86 N HA -0.161 4.579 4.740 0.000 0.000 0.183 86 N C 1.917 177.602 175.510 0.291 0.000 1.016 86 N CA 1.236 54.476 53.050 0.317 0.000 0.866 86 N CB -0.558 38.114 38.487 0.308 0.000 0.980 86 N HN 0.281 nan 8.380 nan 0.000 0.430 87 F N 0.737 120.765 119.950 0.129 0.000 2.118 87 F HA 0.171 4.698 4.527 0.000 0.000 0.293 87 F C 1.747 177.485 175.800 -0.104 0.000 1.102 87 F CA 1.045 59.068 58.000 0.037 0.000 1.247 87 F CB -0.462 38.482 39.000 -0.093 0.000 1.017 87 F HN 0.027 nan 8.300 nan 0.000 0.475 88 L N -0.550 120.477 121.223 -0.327 0.000 2.141 88 L HA -0.184 4.156 4.340 0.000 0.000 0.209 88 L C 2.343 179.007 176.870 -0.344 0.000 1.094 88 L CA 1.517 56.085 54.840 -0.453 0.000 0.763 88 L CB -1.109 40.803 42.059 -0.246 0.000 0.908 88 L HN 0.178 nan 8.230 nan 0.000 0.437 89 T N -0.793 113.589 114.554 -0.287 0.000 2.833 89 T HA -0.192 4.158 4.350 0.000 0.000 0.269 89 T C 1.886 176.476 174.700 -0.182 0.000 1.054 89 T CA 1.303 63.247 62.100 -0.261 0.000 1.135 89 T CB -0.006 68.696 68.868 -0.277 0.000 0.869 89 T HN 0.407 nan 8.240 nan 0.000 0.466 90 Q N -0.464 119.256 119.800 -0.134 0.000 2.269 90 Q HA 0.126 4.466 4.340 0.000 0.000 0.201 90 Q C 2.068 177.998 176.000 -0.116 0.000 0.946 90 Q CA 0.577 56.352 55.803 -0.047 0.000 0.877 90 Q CB -0.017 28.812 28.738 0.151 0.000 0.963 90 Q HN 0.346 nan 8.270 nan 0.000 0.472 91 L N 0.882 121.914 121.223 -0.317 0.000 2.168 91 L HA -0.090 4.250 4.340 0.000 0.000 0.203 91 L C 2.435 179.160 176.870 -0.242 0.000 1.078 91 L CA 1.396 56.046 54.840 -0.316 0.000 0.780 91 L CB -0.503 41.123 42.059 -0.721 0.000 0.939 91 L HN 0.120 nan 8.230 nan 0.000 0.451 92 Q N 0.620 120.248 119.800 -0.286 0.000 2.124 92 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 92 Q C -0.681 175.163 176.000 -0.259 0.000 1.015 92 Q CA 3.102 58.763 55.803 -0.237 0.000 0.890 92 Q CB -1.637 26.968 28.738 -0.223 0.000 0.966 92 Q HN 0.374 nan 8.270 nan 0.000 0.412 93 P HA -0.144 nan 4.420 nan 0.000 0.219 93 P C 0.837 177.833 177.300 -0.507 0.000 1.146 93 P CA 1.352 64.134 63.100 -0.531 0.000 0.808 93 P CB -0.405 30.827 31.700 -0.780 0.000 0.779 94 F N -1.267 118.627 119.950 -0.093 0.000 2.754 94 F HA 0.193 4.720 4.527 0.000 0.000 0.297 94 F C 1.675 177.426 175.800 -0.082 0.000 1.122 94 F CA -0.368 57.583 58.000 -0.080 0.000 1.400 94 F CB -1.013 37.936 39.000 -0.084 0.000 1.117 94 F HN -0.237 nan 8.300 nan 0.000 0.587 95 L N 0.275 121.517 121.223 0.032 0.000 2.474 95 L HA 0.089 4.429 4.340 0.000 0.000 0.259 95 L C 1.324 178.188 176.870 -0.010 0.000 1.232 95 L CA 0.390 55.230 54.840 -0.000 0.000 0.821 95 L CB 0.464 42.500 42.059 -0.037 0.000 1.108 95 L HN -0.051 nan 8.230 nan 0.000 0.495 96 K N -0.362 120.028 120.400 -0.017 0.000 2.585 96 K HA 0.300 4.620 4.320 0.000 0.000 0.210 96 K C 1.213 177.796 176.600 -0.028 0.000 1.504 96 K CA 0.093 56.367 56.287 -0.021 0.000 1.029 96 K CB 0.481 32.972 32.500 -0.015 0.000 1.332 96 K HN 0.404 nan 8.250 nan 0.000 0.569 97 L N 0.128 121.333 121.223 -0.030 0.000 2.609 97 L HA 0.231 4.571 4.340 0.000 0.000 0.230 97 L C 0.284 177.137 176.870 -0.029 0.000 1.064 97 L CA 0.368 55.189 54.840 -0.032 0.000 0.873 97 L CB 0.454 42.490 42.059 -0.038 0.000 1.139 97 L HN -0.133 nan 8.230 nan 0.000 0.490 98 K N 0.313 120.699 120.400 -0.023 0.000 3.135 98 K HA 0.151 4.471 4.320 0.000 0.000 0.210 98 K C 0.666 177.251 176.600 -0.025 0.000 1.176 98 K CA -0.066 56.212 56.287 -0.015 0.000 1.064 98 K CB 1.023 33.528 32.500 0.008 0.000 1.009 98 K HN 0.112 nan 8.250 nan 0.000 0.472 99 Q N 1.335 121.111 119.800 -0.041 0.000 2.204 99 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 99 Q C 1.411 177.373 176.000 -0.065 0.000 0.946 99 Q CA 0.902 56.668 55.803 -0.062 0.000 0.859 99 Q CB 0.461 29.156 28.738 -0.071 0.000 0.946 99 Q HN 0.104 nan 8.270 nan 0.000 0.474 100 K N 0.877 121.245 120.400 -0.054 0.000 2.009 100 K HA -0.200 4.120 4.320 0.000 0.000 0.210 100 K C 2.111 178.681 176.600 -0.050 0.000 1.049 100 K CA 1.706 57.959 56.287 -0.057 0.000 0.929 100 K CB -0.422 32.050 32.500 -0.047 0.000 0.714 100 K HN 0.460 nan 8.250 nan 0.000 0.440 101 Q N 0.785 120.568 119.800 -0.029 0.000 2.084 101 Q HA -0.051 4.290 4.340 0.000 0.000 0.202 101 Q C 2.213 178.206 176.000 -0.011 0.000 0.978 101 Q CA 1.424 57.221 55.803 -0.010 0.000 0.844 101 Q CB -0.698 28.045 28.738 0.009 0.000 0.898 101 Q HN 0.239 nan 8.270 nan 0.000 0.426 102 A N 2.670 125.476 122.820 -0.022 0.000 1.869 102 A HA -0.262 4.058 4.320 0.000 0.000 0.218 102 A C 2.058 179.604 177.584 -0.064 0.000 1.203 102 A CA 1.965 53.977 52.037 -0.041 0.000 0.638 102 A CB -0.758 18.194 19.000 -0.079 0.000 0.831 102 A HN 0.403 nan 8.150 nan 0.000 0.450 103 N N -0.298 118.351 118.700 -0.085 0.000 2.188 103 N HA -0.068 4.672 4.740 0.000 0.000 0.184 103 N C 1.765 177.217 175.510 -0.097 0.000 1.018 103 N CA 1.209 54.197 53.050 -0.102 0.000 0.858 103 N CB -0.407 38.011 38.487 -0.115 0.000 0.989 103 N HN 0.508 nan 8.380 nan 0.000 0.426 104 L N 0.562 121.733 121.223 -0.086 0.000 2.012 104 L HA -0.161 4.179 4.340 0.000 0.000 0.210 104 L C 2.307 179.165 176.870 -0.020 0.000 1.073 104 L CA 0.881 55.667 54.840 -0.090 0.000 0.748 104 L CB -0.416 41.617 42.059 -0.043 0.000 0.891 104 L HN -0.049 nan 8.230 nan 0.000 0.431 105 V N -0.350 119.573 119.914 0.015 0.000 2.282 105 V HA -0.331 3.789 4.120 0.000 0.000 0.249 105 V C 2.411 178.541 176.094 0.059 0.000 1.057 105 V CA 1.505 63.840 62.300 0.057 0.000 1.032 105 V CB -0.430 31.431 31.823 0.062 0.000 0.645 105 V HN 0.292 nan 8.190 nan 0.000 0.447 106 L N -0.190 121.039 121.223 0.009 0.000 2.083 106 L HA -0.172 4.168 4.340 0.000 0.000 0.209 106 L C 2.357 179.255 176.870 0.047 0.000 1.083 106 L CA 1.939 56.786 54.840 0.012 0.000 0.752 106 L CB -1.225 40.781 42.059 -0.088 0.000 0.899 106 L HN 0.356 nan 8.230 nan 0.000 0.433 107 K N -0.367 120.022 120.400 -0.019 0.000 2.026 107 K HA -0.161 4.159 4.320 0.000 0.000 0.208 107 K C 2.099 178.758 176.600 0.098 0.000 1.048 107 K CA 1.366 57.623 56.287 -0.050 0.000 0.929 107 K CB -0.081 32.248 32.500 -0.285 0.000 0.713 107 K HN 0.214 nan 8.250 nan 0.000 0.439 108 I N 0.931 121.609 120.570 0.179 0.000 2.091 108 I HA -0.350 3.820 4.170 0.000 0.000 0.239 108 I C 2.336 178.572 176.117 0.199 0.000 1.061 108 I CA 1.518 62.994 61.300 0.293 0.000 1.317 108 I CB -0.457 37.684 38.000 0.235 0.000 1.031 108 I HN 0.221 nan 8.210 nan 0.000 0.401 109 I N 0.597 121.267 120.570 0.167 0.000 2.143 109 I HA -0.360 3.810 4.170 0.000 0.000 0.245 109 I C 2.578 178.780 176.117 0.141 0.000 1.068 109 I CA 1.690 63.086 61.300 0.160 0.000 1.326 109 I CB -0.335 37.787 38.000 0.202 0.000 1.028 109 I HN 0.283 nan 8.210 nan 0.000 0.412 110 E N 0.283 120.574 120.200 0.151 0.000 2.085 110 E HA -0.219 4.131 4.350 0.000 0.000 0.194 110 E C 1.640 178.309 176.600 0.114 0.000 0.994 110 E CA 1.103 57.573 56.400 0.116 0.000 0.801 110 E CB 0.102 29.870 29.700 0.114 0.000 0.743 110 E HN 0.355 nan 8.360 nan 0.000 0.453 111 Q N -0.261 119.631 119.800 0.152 0.000 2.212 111 Q HA 0.110 4.450 4.340 0.000 0.000 0.213 111 Q C 1.506 177.593 176.000 0.145 0.000 0.874 111 Q CA -0.052 55.846 55.803 0.158 0.000 0.965 111 Q CB 0.522 29.396 28.738 0.227 0.000 1.074 111 Q HN 0.374 nan 8.270 nan 0.000 0.473 112 L N 1.567 122.871 121.223 0.135 0.000 2.072 112 L HA -0.066 4.274 4.340 0.000 0.000 0.205 112 L C -0.560 176.395 176.870 0.142 0.000 1.079 112 L CA 1.245 56.169 54.840 0.140 0.000 0.752 112 L CB -0.876 41.262 42.059 0.132 0.000 0.906 112 L HN 0.132 nan 8.230 nan 0.000 0.436 113 P HA -0.097 nan 4.420 nan 0.000 0.225 113 P C 1.386 178.749 177.300 0.106 0.000 1.156 113 P CA 1.067 64.228 63.100 0.101 0.000 0.787 113 P CB 0.116 31.860 31.700 0.073 0.000 0.802 114 S N -0.940 114.826 115.700 0.110 0.000 2.575 114 S HA 0.267 4.737 4.470 0.000 0.000 0.215 114 S C 1.717 176.395 174.600 0.131 0.000 0.966 114 S CA 0.371 58.635 58.200 0.106 0.000 0.911 114 S CB -0.592 62.664 63.200 0.094 0.000 0.780 114 S HN 0.087 nan 8.310 nan 0.000 0.514 115 A N 0.715 123.636 122.820 0.168 0.000 2.252 115 A HA 0.443 4.763 4.320 0.000 0.000 0.213 115 A C 1.854 179.654 177.584 0.361 0.000 1.188 115 A CA 0.025 52.197 52.037 0.225 0.000 0.863 115 A CB -0.195 18.921 19.000 0.193 0.000 0.893 115 A HN 0.459 nan 8.150 nan 0.000 0.495 116 K N -0.086 120.485 120.400 0.285 0.000 2.365 116 K HA -0.039 4.281 4.320 0.000 0.000 0.199 116 K C 1.527 178.259 176.600 0.220 0.000 1.045 116 K CA 1.180 57.619 56.287 0.255 0.000 0.962 116 K CB 0.065 32.651 32.500 0.144 0.000 0.759 116 K HN 0.587 nan 8.250 nan 0.000 0.469 117 E N -0.614 119.717 120.200 0.218 0.000 2.057 117 E HA 0.024 4.374 4.350 0.000 0.000 0.191 117 E C 0.003 176.753 176.600 0.250 0.000 0.959 117 E CA 0.288 56.792 56.400 0.175 0.000 0.828 117 E CB 0.360 30.127 29.700 0.111 0.000 0.800 117 E HN -0.024 nan 8.360 nan 0.000 0.460 118 S N 1.028 116.851 115.700 0.204 0.000 2.452 118 S HA 0.168 4.638 4.470 0.000 0.000 0.284 118 S C -2.144 172.491 174.600 0.058 0.000 1.171 118 S CA -1.767 56.521 58.200 0.147 0.000 1.064 118 S CB 0.880 64.126 63.200 0.077 0.000 0.967 118 S HN -0.155 nan 8.310 nan 0.000 0.484 119 P HA -0.043 nan 4.420 nan 0.000 0.226 119 P C 0.302 177.456 177.300 -0.245 0.000 1.146 119 P CA 0.892 63.719 63.100 -0.454 0.000 0.773 119 P CB 0.164 31.738 31.700 -0.211 0.000 0.772 120 D N -1.313 119.025 120.400 -0.103 0.000 2.216 120 D HA -0.054 4.586 4.640 0.000 0.000 0.208 120 D C 1.956 178.201 176.300 -0.092 0.000 0.960 120 D CA 0.810 54.761 54.000 -0.083 0.000 0.861 120 D CB -0.188 40.587 40.800 -0.042 0.000 0.985 120 D HN -0.124 nan 8.370 nan 0.000 0.493 121 K N 0.108 120.479 120.400 -0.048 0.000 2.057 121 K HA -0.079 4.241 4.320 0.000 0.000 0.206 121 K C 2.018 178.560 176.600 -0.097 0.000 1.050 121 K CA 0.443 56.702 56.287 -0.047 0.000 0.935 121 K CB -0.678 31.843 32.500 0.034 0.000 0.715 121 K HN 0.175 nan 8.250 nan 0.000 0.439 122 F N 1.341 121.160 119.950 -0.218 0.000 2.171 122 F HA -0.166 4.361 4.527 0.000 0.000 0.300 122 F C 1.972 177.596 175.800 -0.294 0.000 1.090 122 F CA 1.056 58.908 58.000 -0.246 0.000 1.293 122 F CB -0.075 38.685 39.000 -0.400 0.000 1.013 122 F HN -0.048 nan 8.300 nan 0.000 0.486 123 L N 0.267 121.351 121.223 -0.231 0.000 2.217 123 L HA -0.142 4.199 4.340 0.000 0.000 0.211 123 L C 2.267 178.907 176.870 -0.383 0.000 1.107 123 L CA 1.853 56.525 54.840 -0.280 0.000 0.783 123 L CB -0.632 41.326 42.059 -0.168 0.000 0.919 123 L HN 0.355 nan 8.230 nan 0.000 0.442 124 E N -0.601 119.343 120.200 -0.427 0.000 2.076 124 E HA -0.147 4.203 4.350 0.000 0.000 0.190 124 E C 2.046 177.961 176.600 -1.142 0.000 0.979 124 E CA 1.034 57.062 56.400 -0.621 0.000 0.807 124 E CB 0.051 29.468 29.700 -0.472 0.000 0.761 124 E HN 0.192 nan 8.360 nan 0.000 0.454 125 V N 0.568 119.881 119.914 -1.002 0.000 2.548 125 V HA -0.220 3.900 4.120 0.000 0.000 0.249 125 V C 2.288 177.920 176.094 -0.769 0.000 1.055 125 V CA 1.333 62.937 62.300 -1.161 0.000 1.065 125 V CB -0.263 31.209 31.823 -0.584 0.000 0.681 125 V HN 0.567 nan 8.190 nan 0.000 0.462 126 C N -0.200 118.693 119.300 -0.678 0.000 2.443 126 C HA -0.111 4.349 4.460 0.000 0.000 0.290 126 C C 2.744 177.527 174.990 -0.345 0.000 1.476 126 C CA 1.547 60.259 59.018 -0.510 0.000 1.772 126 C CB -1.479 25.939 27.740 -0.536 0.000 1.714 126 C HN 0.612 nan 8.230 nan 0.000 0.562 127 T N -1.030 113.273 114.554 -0.418 0.000 2.976 127 T HA -0.056 4.294 4.350 0.000 0.000 0.257 127 T C 1.571 176.316 174.700 0.075 0.000 1.051 127 T CA 0.689 62.662 62.100 -0.211 0.000 1.141 127 T CB -0.128 68.576 68.868 -0.275 0.000 0.881 127 T HN 0.720 nan 8.240 nan 0.000 0.461 128 W N 1.317 122.567 121.300 -0.084 0.000 2.318 128 W HA -0.174 4.486 4.660 0.000 0.000 0.313 128 W C 2.473 178.956 176.519 -0.060 0.000 1.221 128 W CA 0.604 57.912 57.345 -0.062 0.000 1.266 128 W CB -0.678 28.749 29.460 -0.055 0.000 1.150 128 W HN 0.096 nan 8.180 nan 0.000 0.496 129 V N -0.067 119.943 119.914 0.159 0.000 2.626 129 V HA -0.245 3.875 4.120 0.000 0.000 0.252 129 V C 1.549 177.658 176.094 0.025 0.000 1.067 129 V CA 2.491 64.826 62.300 0.058 0.000 1.081 129 V CB -0.624 31.190 31.823 -0.015 0.000 0.686 129 V HN -0.026 nan 8.190 nan 0.000 0.468 130 D N 0.072 120.478 120.400 0.011 0.000 2.218 130 D HA -0.129 4.511 4.640 0.000 0.000 0.204 130 D C 2.346 178.660 176.300 0.023 0.000 0.976 130 D CA 1.558 55.555 54.000 -0.004 0.000 0.853 130 D CB -0.122 40.666 40.800 -0.021 0.000 0.939 130 D HN 0.687 nan 8.370 nan 0.000 0.481 131 Q N -0.298 119.538 119.800 0.060 0.000 2.096 131 Q HA 0.011 4.351 4.340 0.000 0.000 0.197 131 Q C 2.401 178.418 176.000 0.028 0.000 0.964 131 Q CA 0.533 56.366 55.803 0.050 0.000 0.838 131 Q CB 0.233 29.015 28.738 0.074 0.000 0.906 131 Q HN 0.350 nan 8.270 nan 0.000 0.444 132 I N 1.043 121.634 120.570 0.036 0.000 2.163 132 I HA -0.271 3.899 4.170 0.000 0.000 0.243 132 I C 2.462 178.586 176.117 0.010 0.000 1.085 132 I CA 1.158 62.471 61.300 0.022 0.000 1.347 132 I CB -0.715 37.304 38.000 0.033 0.000 1.044 132 I HN 0.142 nan 8.210 nan 0.000 0.408 133 A N 1.089 123.913 122.820 0.007 0.000 1.933 133 A HA -0.134 4.186 4.320 0.000 0.000 0.218 133 A C 2.596 180.177 177.584 -0.005 0.000 1.175 133 A CA 1.914 53.950 52.037 -0.002 0.000 0.628 133 A CB -0.718 18.277 19.000 -0.008 0.000 0.814 133 A HN 0.457 nan 8.150 nan 0.000 0.444 134 A N -0.340 122.478 122.820 -0.003 0.000 1.902 134 A HA -0.038 4.282 4.320 0.000 0.000 0.217 134 A C 2.136 179.715 177.584 -0.008 0.000 1.181 134 A CA 1.491 53.525 52.037 -0.005 0.000 0.623 134 A CB -0.570 18.428 19.000 -0.002 0.000 0.818 134 A HN 0.471 nan 8.150 nan 0.000 0.443 135 L N -0.362 120.857 121.223 -0.007 0.000 2.201 135 L HA -0.099 4.241 4.340 0.000 0.000 0.212 135 L C 0.984 177.846 176.870 -0.013 0.000 1.105 135 L CA 0.252 55.085 54.840 -0.011 0.000 0.775 135 L CB -0.495 41.558 42.059 -0.011 0.000 0.913 135 L HN 0.348 nan 8.230 nan 0.000 0.440 136 N N -0.366 118.328 118.700 -0.010 0.000 2.374 136 N HA 0.062 4.802 4.740 0.000 0.000 0.284 136 N C -0.230 175.270 175.510 -0.017 0.000 1.280 136 N CA -0.133 52.909 53.050 -0.014 0.000 0.963 136 N CB 0.245 38.726 38.487 -0.010 0.000 1.141 136 N HN -0.108 nan 8.380 nan 0.000 0.565 137 D N -0.122 120.265 120.400 -0.020 0.000 2.970 137 D HA 0.154 4.794 4.640 0.000 0.000 0.282 137 D C -0.332 175.956 176.300 -0.019 0.000 1.291 137 D CA -0.142 53.846 54.000 -0.021 0.000 0.967 137 D CB -0.310 40.474 40.800 -0.026 0.000 1.017 137 D HN 0.270 nan 8.370 nan 0.000 0.512 138 S N 0.641 116.331 115.700 -0.016 0.000 2.584 138 S HA 0.299 4.769 4.470 0.000 0.000 0.270 138 S C 1.064 175.655 174.600 -0.014 0.000 1.346 138 S CA -0.412 57.779 58.200 -0.015 0.000 1.018 138 S CB 1.577 64.769 63.200 -0.014 0.000 0.899 138 S HN 0.417 nan 8.310 nan 0.000 0.542 139 K N -1.517 118.875 120.400 -0.013 0.000 2.434 139 K HA 0.044 4.364 4.320 0.000 0.000 0.170 139 K C -0.017 176.577 176.600 -0.010 0.000 1.738 139 K CA 0.135 56.415 56.287 -0.012 0.000 1.027 139 K CB -0.498 31.995 32.500 -0.013 0.000 1.595 139 K HN 0.689 nan 8.250 nan 0.000 0.546 140 T N -1.315 113.232 114.554 -0.010 0.000 3.087 140 T HA 0.224 4.574 4.350 0.000 0.000 0.283 140 T C 0.432 175.127 174.700 -0.008 0.000 0.956 140 T CA -0.416 61.680 62.100 -0.008 0.000 0.894 140 T CB 0.559 69.423 68.868 -0.007 0.000 1.160 140 T HN 0.080 nan 8.240 nan 0.000 0.532 141 R N 1.566 122.060 120.500 -0.011 0.000 2.623 141 R HA 0.281 4.621 4.340 0.000 0.000 0.271 141 R C 0.835 177.128 176.300 -0.012 0.000 1.043 141 R CA 0.485 56.578 56.100 -0.013 0.000 1.083 141 R CB 0.491 30.781 30.300 -0.017 0.000 0.974 141 R HN 0.205 nan 8.270 nan 0.000 0.436 142 K N 0.526 120.918 120.400 -0.014 0.000 2.550 142 K HA 0.126 4.446 4.320 0.000 0.000 0.225 142 K C -0.318 176.270 176.600 -0.021 0.000 1.361 142 K CA 0.153 56.433 56.287 -0.011 0.000 0.801 142 K CB 0.600 33.099 32.500 -0.001 0.000 1.698 142 K HN 0.543 nan 8.250 nan 0.000 0.411 143 T N 2.311 116.849 114.554 -0.027 0.000 2.775 143 T HA 0.055 4.405 4.350 0.000 0.000 0.281 143 T C 0.129 174.774 174.700 -0.092 0.000 0.908 143 T CA 0.106 62.171 62.100 -0.057 0.000 1.123 143 T CB 0.503 69.337 68.868 -0.057 0.000 0.879 143 T HN 0.226 nan 8.240 nan 0.000 0.547 144 T N 0.376 114.874 114.554 -0.093 0.000 2.937 144 T HA 0.394 4.744 4.350 0.000 0.000 0.283 144 T C 1.833 176.450 174.700 -0.138 0.000 1.012 144 T CA -0.208 61.831 62.100 -0.101 0.000 0.997 144 T CB 1.335 70.163 68.868 -0.067 0.000 1.136 144 T HN 0.415 nan 8.240 nan 0.000 0.551 145 S N 0.484 116.099 115.700 -0.142 0.000 2.399 145 S HA -0.144 4.326 4.470 0.000 0.000 0.231 145 S C 1.774 176.303 174.600 -0.118 0.000 1.022 145 S CA 1.886 59.987 58.200 -0.165 0.000 0.983 145 S CB -0.742 62.352 63.200 -0.177 0.000 0.803 145 S HN 0.812 nan 8.310 nan 0.000 0.480 146 E N 1.552 121.700 120.200 -0.085 0.000 2.077 146 E HA -0.134 4.216 4.350 0.000 0.000 0.193 146 E C 2.230 178.803 176.600 -0.045 0.000 0.989 146 E CA 2.047 58.413 56.400 -0.057 0.000 0.800 146 E CB -0.893 28.782 29.700 -0.042 0.000 0.746 146 E HN 0.759 nan 8.360 nan 0.000 0.452 147 T N -1.799 112.722 114.554 -0.054 0.000 2.951 147 T HA -0.048 4.302 4.350 0.000 0.000 0.268 147 T C 1.878 176.564 174.700 -0.023 0.000 1.073 147 T CA 1.141 63.223 62.100 -0.030 0.000 1.134 147 T CB -0.424 68.425 68.868 -0.033 0.000 0.884 147 T HN 0.030 nan 8.240 nan 0.000 0.479 148 V N 1.670 121.522 119.914 -0.104 0.000 2.828 148 V HA -0.011 4.109 4.120 0.000 0.000 0.260 148 V C 2.055 178.189 176.094 0.066 0.000 1.101 148 V CA 1.319 63.565 62.300 -0.091 0.000 1.123 148 V CB -0.887 30.838 31.823 -0.163 0.000 0.704 148 V HN 0.518 nan 8.190 nan 0.000 0.493 149 R N 0.469 120.979 120.500 0.017 0.000 4.902 149 R HA 0.251 4.591 4.340 0.000 0.000 0.201 149 R C 1.156 177.486 176.300 0.050 0.000 2.020 149 R CA 0.464 56.577 56.100 0.023 0.000 1.674 149 R CB -0.258 30.037 30.300 -0.008 0.000 1.349 149 R HN 0.443 nan 8.270 nan 0.000 0.813 150 A N 0.077 122.958 122.820 0.102 0.000 2.348 150 A HA 0.083 4.403 4.320 0.000 0.000 0.224 150 A C 1.667 179.303 177.584 0.088 0.000 1.227 150 A CA -0.124 51.973 52.037 0.101 0.000 0.885 150 A CB 0.480 19.572 19.000 0.154 0.000 0.933 150 A HN 0.242 nan 8.150 nan 0.000 0.506 151 V N 0.364 120.328 119.914 0.084 0.000 2.970 151 V HA -0.066 4.054 4.120 0.000 0.000 0.260 151 V C 1.043 177.164 176.094 0.045 0.000 1.100 151 V CA 0.795 63.135 62.300 0.067 0.000 1.122 151 V CB -0.765 31.071 31.823 0.022 0.000 0.721 151 V HN 0.556 nan 8.190 nan 0.000 0.483 152 L N 1.986 123.230 121.223 0.034 0.000 2.505 152 L HA 0.200 4.540 4.340 0.000 0.000 0.279 152 L C -0.224 176.662 176.870 0.026 0.000 1.211 152 L CA 0.266 55.120 54.840 0.024 0.000 1.059 152 L CB -0.653 41.416 42.059 0.017 0.000 1.340 152 L HN 0.271 nan 8.230 nan 0.000 0.447 153 D N 0.000 120.417 120.400 0.028 0.000 6.856 153 D HA 0.000 4.640 4.640 0.000 0.000 0.175 153 D CA 0.000 54.015 54.000 0.025 0.000 0.868 153 D CB 0.000 40.818 40.800 0.030 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683