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 1hbx_1_H DATA FIRST_RESID 3 DATA SEQUENCE SAITLWQFLL QLLQKPQNKH MICWTSNDGQ FKLLQAEEVA RLWGIRKNKP DATA SEQUENCE NMNYDKLSRA LRYYYVKNII KKVNGQKFVY KFVSYPEILN MXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSRNDYI HSGLYSSFTL DATA SEQUENCE NS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.631 174.600 0.052 0.000 1.055 3 S CA 0.000 58.226 58.200 0.043 0.000 1.107 3 S CB 0.000 63.226 63.200 0.044 0.000 0.593 4 A N 3.375 126.228 122.820 0.055 0.000 2.901 4 A HA 0.365 4.685 4.320 -0.000 0.000 0.289 4 A C 0.233 177.871 177.584 0.089 0.000 1.779 4 A CA 0.267 52.346 52.037 0.070 0.000 1.352 4 A CB -1.314 17.729 19.000 0.072 0.000 1.008 4 A HN 0.743 nan 8.150 nan 0.000 0.596 5 I N 1.858 122.486 120.570 0.097 0.000 3.468 5 I HA 0.651 4.821 4.170 -0.000 0.000 0.299 5 I C 1.070 177.294 176.117 0.179 0.000 1.141 5 I CA 0.939 62.312 61.300 0.122 0.000 0.950 5 I CB 1.595 39.683 38.000 0.147 0.000 1.522 5 I HN 0.732 nan 8.210 nan 0.000 0.699 6 T N 0.205 114.886 114.554 0.211 0.000 2.627 6 T HA 0.278 4.628 4.350 -0.000 0.000 0.294 6 T C -0.080 174.832 174.700 0.353 0.000 1.230 6 T CA -0.183 62.113 62.100 0.327 0.000 1.084 6 T CB 0.124 69.241 68.868 0.414 0.000 1.693 6 T HN 0.515 nan 8.240 nan 0.000 0.465 7 L N -0.044 121.410 121.223 0.386 0.000 2.453 7 L HA 0.371 4.711 4.340 -0.000 0.000 0.190 7 L C 2.567 179.445 176.870 0.013 0.000 1.093 7 L CA 0.866 55.776 54.840 0.116 0.000 0.834 7 L CB -0.805 41.453 42.059 0.331 0.000 1.090 7 L HN 0.860 nan 8.230 nan 0.000 0.489 8 W N 0.404 121.663 121.300 -0.070 0.000 2.305 8 W HA -0.278 4.382 4.660 -0.000 0.000 0.308 8 W C 1.800 178.272 176.519 -0.079 0.000 1.226 8 W CA 1.612 58.746 57.345 -0.353 0.000 1.253 8 W CB -1.560 27.542 29.460 -0.597 0.000 1.146 8 W HN 0.385 nan 8.180 nan 0.000 0.507 9 Q N -0.234 118.908 119.800 -1.096 0.000 2.119 9 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 9 Q C 2.270 178.071 176.000 -0.331 0.000 0.972 9 Q CA 1.923 57.176 55.803 -0.917 0.000 0.847 9 Q CB -0.627 27.553 28.738 -0.930 0.000 0.903 9 Q HN 0.255 nan 8.270 nan 0.000 0.433 10 F N 1.278 121.011 119.950 -0.361 0.000 2.031 10 F HA -0.230 4.297 4.527 -0.000 0.000 0.295 10 F C 1.832 177.485 175.800 -0.245 0.000 1.133 10 F CA 1.421 59.249 58.000 -0.287 0.000 1.188 10 F CB -0.477 38.230 39.000 -0.489 0.000 0.974 10 F HN -0.039 nan 8.300 nan 0.000 0.473 11 L N -0.360 120.701 121.223 -0.270 0.000 2.021 11 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 11 L C 2.498 179.224 176.870 -0.240 0.000 1.074 11 L CA 1.347 56.028 54.840 -0.266 0.000 0.760 11 L CB -1.005 41.027 42.059 -0.045 0.000 0.889 11 L HN 0.314 nan 8.230 nan 0.000 0.433 12 L N 0.065 121.216 121.223 -0.120 0.000 1.955 12 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 12 L C 2.666 179.445 176.870 -0.153 0.000 1.072 12 L CA 2.000 56.766 54.840 -0.124 0.000 0.755 12 L CB -0.780 41.273 42.059 -0.010 0.000 0.888 12 L HN 0.297 nan 8.230 nan 0.000 0.432 13 Q N -1.229 118.459 119.800 -0.186 0.000 2.389 13 Q HA -0.215 4.125 4.340 -0.000 0.000 0.213 13 Q C 1.783 177.665 176.000 -0.197 0.000 0.989 13 Q CA 1.283 56.988 55.803 -0.163 0.000 0.891 13 Q CB -0.021 28.625 28.738 -0.153 0.000 0.923 13 Q HN 0.532 nan 8.270 nan 0.000 0.455 14 L N -0.110 120.928 121.223 -0.308 0.000 2.416 14 L HA 0.035 4.375 4.340 -0.000 0.000 0.216 14 L C 1.597 178.367 176.870 -0.166 0.000 1.098 14 L CA 0.495 55.153 54.840 -0.304 0.000 0.840 14 L CB -0.199 41.554 42.059 -0.510 0.000 0.981 14 L HN 0.317 nan 8.230 nan 0.000 0.462 15 L N 0.034 121.177 121.223 -0.133 0.000 2.713 15 L HA -0.058 4.282 4.340 -0.000 0.000 0.245 15 L C 1.891 178.898 176.870 0.228 0.000 1.169 15 L CA -0.022 54.817 54.840 -0.001 0.000 0.962 15 L CB -0.062 41.851 42.059 -0.244 0.000 1.161 15 L HN 0.338 nan 8.230 nan 0.000 0.427 16 Q N 0.703 120.550 119.800 0.079 0.000 2.514 16 Q HA 0.066 4.406 4.340 -0.000 0.000 0.208 16 Q C 0.629 176.652 176.000 0.039 0.000 0.938 16 Q CA 0.364 56.208 55.803 0.069 0.000 0.892 16 Q CB 0.021 28.770 28.738 0.019 0.000 1.050 16 Q HN 0.444 nan 8.270 nan 0.000 0.595 17 K N 2.567 122.969 120.400 0.003 0.000 2.363 17 K HA 0.221 4.540 4.320 -0.000 0.000 0.289 17 K C -2.220 174.383 176.600 0.004 0.000 1.063 17 K CA -1.213 55.073 56.287 -0.001 0.000 0.967 17 K CB 1.014 33.504 32.500 -0.017 0.000 0.987 17 K HN -0.189 nan 8.250 nan 0.000 0.473 18 P HA -0.175 nan 4.420 nan 0.000 0.226 18 P C 0.442 177.749 177.300 0.013 0.000 1.146 18 P CA 0.996 64.111 63.100 0.024 0.000 0.773 18 P CB 0.081 31.798 31.700 0.028 0.000 0.772 19 Q N -0.870 118.935 119.800 0.007 0.000 2.522 19 Q HA -0.123 4.217 4.340 -0.000 0.000 0.216 19 Q C 0.477 176.479 176.000 0.003 0.000 0.986 19 Q CA 0.758 56.569 55.803 0.014 0.000 0.901 19 Q CB -0.490 28.256 28.738 0.013 0.000 0.954 19 Q HN 0.454 nan 8.270 nan 0.000 0.502 20 N N -0.019 118.656 118.700 -0.042 0.000 2.291 20 N HA 0.051 4.791 4.740 -0.000 0.000 0.244 20 N C -0.169 175.247 175.510 -0.156 0.000 1.216 20 N CA -0.057 52.907 53.050 -0.143 0.000 0.879 20 N CB 0.696 39.083 38.487 -0.166 0.000 1.167 20 N HN -0.010 nan 8.380 nan 0.000 0.515 21 K N 1.062 121.438 120.400 -0.039 0.000 2.773 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.222 21 K C 0.815 177.436 176.600 0.036 0.000 0.985 21 K CA 0.406 56.693 56.287 0.000 0.000 1.126 21 K CB -0.566 31.956 32.500 0.037 0.000 0.919 21 K HN 0.589 nan 8.250 nan 0.000 0.487 22 H N -3.137 115.919 119.070 -0.023 0.000 3.398 22 H HA 0.197 4.753 4.556 -0.000 0.000 0.260 22 H C 1.176 176.467 175.328 -0.062 0.000 1.189 22 H CA -0.051 55.974 56.048 -0.039 0.000 1.145 22 H CB 0.138 29.881 29.762 -0.032 0.000 1.599 22 H HN 0.116 nan 8.280 nan 0.000 0.615 23 M N 0.039 119.386 119.600 -0.421 0.000 2.227 23 M HA 0.398 4.878 4.480 -0.000 0.000 0.226 23 M C -0.327 175.853 176.300 -0.200 0.000 1.423 23 M CA -0.079 55.025 55.300 -0.327 0.000 1.055 23 M CB 1.291 33.613 32.600 -0.463 0.000 1.572 23 M HN 0.102 nan 8.290 nan 0.000 0.567 24 I N 0.734 121.194 120.570 -0.183 0.000 2.548 24 I HA 0.744 4.914 4.170 -0.000 0.000 0.287 24 I C -0.507 175.549 176.117 -0.101 0.000 1.103 24 I CA -1.088 60.134 61.300 -0.131 0.000 1.049 24 I CB 1.840 39.764 38.000 -0.126 0.000 1.232 24 I HN 0.520 nan 8.210 nan 0.000 0.429 25 C N 2.487 121.737 119.300 -0.083 0.000 4.331 25 C HA 0.789 5.249 4.460 -0.000 0.000 0.199 25 C C -0.546 174.383 174.990 -0.101 0.000 3.717 25 C CA -0.252 58.785 59.018 0.030 0.000 1.767 25 C CB 0.092 27.895 27.740 0.104 0.000 4.439 25 C HN 0.934 nan 8.230 nan 0.000 0.476 26 W N -1.166 120.170 121.300 0.059 0.000 3.488 26 W HA 0.600 5.260 4.660 -0.000 0.000 0.397 26 W C 0.111 176.668 176.519 0.063 0.000 1.072 26 W CA 0.272 57.666 57.345 0.082 0.000 1.145 26 W CB 0.170 29.634 29.460 0.006 0.000 1.518 26 W HN 0.540 nan 8.180 nan 0.000 0.620 27 T N 0.105 114.877 114.554 0.363 0.000 3.824 27 T HA 0.300 4.650 4.350 -0.000 0.000 0.308 27 T C -0.697 174.103 174.700 0.166 0.000 0.879 27 T CA 0.281 62.501 62.100 0.200 0.000 0.882 27 T CB 0.046 69.001 68.868 0.146 0.000 1.185 27 T HN 0.450 nan 8.240 nan 0.000 0.730 28 S N 0.606 116.421 115.700 0.191 0.000 2.712 28 S HA 0.238 4.708 4.470 -0.000 0.000 0.279 28 S C -1.492 173.168 174.600 0.099 0.000 1.025 28 S CA -0.615 57.658 58.200 0.122 0.000 0.861 28 S CB 0.314 63.587 63.200 0.122 0.000 1.091 28 S HN 0.049 nan 8.310 nan 0.000 0.457 29 N N 2.150 120.884 118.700 0.057 0.000 2.327 29 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 29 N C 0.181 175.779 175.510 0.147 0.000 1.130 29 N CA 0.391 53.470 53.050 0.048 0.000 0.845 29 N CB 0.221 38.691 38.487 -0.028 0.000 1.073 29 N HN 0.711 nan 8.380 nan 0.000 0.496 30 D N -1.632 118.886 120.400 0.197 0.000 2.422 30 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 30 D C 1.333 177.832 176.300 0.332 0.000 1.047 30 D CA 0.741 54.874 54.000 0.221 0.000 0.885 30 D CB 0.319 41.203 40.800 0.141 0.000 1.035 30 D HN 0.188 nan 8.370 nan 0.000 0.502 31 G N -0.316 108.614 108.800 0.217 0.000 3.382 31 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 31 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 31 G C 0.187 175.120 174.900 0.054 0.000 1.025 31 G CA -0.264 44.797 45.100 -0.065 0.000 0.869 31 G HN 0.260 nan 8.290 nan 0.000 0.458 32 Q N -0.099 119.838 119.800 0.228 0.000 2.616 32 Q HA 0.464 4.804 4.340 -0.000 0.000 0.269 32 Q C 0.238 176.532 176.000 0.489 0.000 1.148 32 Q CA 1.267 57.281 55.803 0.352 0.000 1.003 32 Q CB 0.219 29.098 28.738 0.234 0.000 1.322 32 Q HN 0.986 nan 8.270 nan 0.000 0.518 33 F N -2.993 116.971 119.950 0.023 0.000 3.265 33 F HA 0.633 5.160 4.527 -0.000 0.000 0.328 33 F C -1.746 174.042 175.800 -0.021 0.000 1.117 33 F CA -1.402 56.537 58.000 -0.101 0.000 0.850 33 F CB 1.547 40.235 39.000 -0.520 0.000 1.470 33 F HN 0.409 nan 8.300 nan 0.000 0.473 34 K N 0.876 121.112 120.400 -0.274 0.000 2.562 34 K HA 0.603 4.923 4.320 -0.000 0.000 0.267 34 K C -2.327 174.148 176.600 -0.208 0.000 0.938 34 K CA -0.818 55.297 56.287 -0.287 0.000 0.840 34 K CB 2.302 34.733 32.500 -0.114 0.000 1.390 34 K HN 0.694 nan 8.250 nan 0.000 0.428 35 L N 5.449 126.600 121.223 -0.120 0.000 2.475 35 L HA 0.212 4.552 4.340 -0.000 0.000 0.253 35 L C 0.772 177.526 176.870 -0.193 0.000 1.137 35 L CA -0.096 54.699 54.840 -0.075 0.000 1.058 35 L CB 0.197 42.293 42.059 0.062 0.000 1.382 35 L HN 0.783 nan 8.230 nan 0.000 0.416 36 L N 0.755 121.853 121.223 -0.208 0.000 1.997 36 L HA -0.295 4.045 4.340 -0.000 0.000 0.227 36 L C 2.229 178.863 176.870 -0.392 0.000 1.087 36 L CA 2.021 56.704 54.840 -0.262 0.000 0.797 36 L CB -0.636 41.343 42.059 -0.133 0.000 0.902 36 L HN 0.586 nan 8.230 nan 0.000 0.441 37 Q N -2.765 116.889 119.800 -0.243 0.000 2.324 37 Q HA 0.184 4.524 4.340 -0.000 0.000 0.207 37 Q C 1.943 177.820 176.000 -0.205 0.000 0.928 37 Q CA 1.029 56.711 55.803 -0.202 0.000 0.890 37 Q CB 0.121 28.864 28.738 0.009 0.000 1.001 37 Q HN 0.455 nan 8.270 nan 0.000 0.517 38 A N 0.905 123.647 122.820 -0.131 0.000 1.282 38 A HA -0.458 3.862 4.320 -0.000 0.000 0.226 38 A C 1.714 179.325 177.584 0.045 0.000 0.465 38 A CA 2.409 54.418 52.037 -0.046 0.000 1.095 38 A CB -1.832 17.099 19.000 -0.115 0.000 1.470 38 A HN 0.392 nan 8.150 nan 0.000 0.723 39 E N -0.302 119.927 120.200 0.048 0.000 2.136 39 E HA -0.285 4.065 4.350 -0.000 0.000 0.208 39 E C 1.668 178.349 176.600 0.134 0.000 1.035 39 E CA 2.646 59.121 56.400 0.125 0.000 0.838 39 E CB -0.296 29.462 29.700 0.097 0.000 0.748 39 E HN 0.772 nan 8.360 nan 0.000 0.459 40 E N -0.461 119.799 120.200 0.101 0.000 2.031 40 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 40 E C 2.083 178.767 176.600 0.140 0.000 0.994 40 E CA 1.629 58.098 56.400 0.114 0.000 0.800 40 E CB -0.429 29.335 29.700 0.107 0.000 0.752 40 E HN 0.203 nan 8.360 nan 0.000 0.447 41 V N 1.201 121.185 119.914 0.117 0.000 2.439 41 V HA -0.348 3.772 4.120 -0.000 0.000 0.253 41 V C 2.371 178.634 176.094 0.282 0.000 1.074 41 V CA 1.973 64.372 62.300 0.166 0.000 1.076 41 V CB -1.279 30.610 31.823 0.109 0.000 0.664 41 V HN 0.442 nan 8.190 nan 0.000 0.461 42 A N 0.393 123.375 122.820 0.269 0.000 1.845 42 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 42 A C 2.384 180.144 177.584 0.294 0.000 1.195 42 A CA 1.887 54.120 52.037 0.328 0.000 0.616 42 A CB -0.547 18.628 19.000 0.292 0.000 0.832 42 A HN 0.511 nan 8.150 nan 0.000 0.443 43 R N -0.377 120.250 120.500 0.211 0.000 2.117 43 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 43 R C 1.891 178.309 176.300 0.196 0.000 1.143 43 R CA 1.544 57.743 56.100 0.166 0.000 0.968 43 R CB -0.628 29.751 30.300 0.131 0.000 0.863 43 R HN 0.515 nan 8.270 nan 0.000 0.444 44 L N -1.211 120.168 121.223 0.260 0.000 2.291 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 44 L C 2.168 179.299 176.870 0.436 0.000 1.120 44 L CA 0.821 55.867 54.840 0.343 0.000 0.799 44 L CB -0.302 41.979 42.059 0.370 0.000 0.925 44 L HN 0.394 nan 8.230 nan 0.000 0.446 45 W N 0.441 121.786 121.300 0.075 0.000 2.494 45 W HA -0.046 4.614 4.660 0.000 0.000 0.286 45 W C 2.093 178.515 176.519 -0.161 0.000 1.218 45 W CA 0.615 57.859 57.345 -0.168 0.000 1.313 45 W CB 0.177 29.618 29.460 -0.031 0.000 1.105 45 W HN 0.141 nan 8.180 nan 0.000 0.561 46 G N 2.030 110.877 108.800 0.078 0.000 2.433 46 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 46 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 46 G C 1.391 176.242 174.900 -0.082 0.000 1.186 46 G CA 1.602 46.657 45.100 -0.075 0.000 0.779 46 G HN 0.427 nan 8.290 nan 0.000 0.543 47 I N -0.859 119.717 120.570 0.009 0.000 2.300 47 I HA -0.059 4.111 4.170 -0.000 0.000 0.252 47 I C 1.452 177.551 176.117 -0.030 0.000 1.119 47 I CA 0.858 62.166 61.300 0.014 0.000 1.384 47 I CB -0.182 37.864 38.000 0.077 0.000 1.062 47 I HN -0.072 nan 8.210 nan 0.000 0.426 48 R N 2.751 123.206 120.500 -0.075 0.000 2.265 48 R HA 0.243 4.583 4.340 -0.000 0.000 0.314 48 R C -0.462 175.641 176.300 -0.328 0.000 1.053 48 R CA -0.429 55.581 56.100 -0.150 0.000 0.931 48 R CB 0.200 30.403 30.300 -0.161 0.000 1.024 48 R HN 0.263 nan 8.270 nan 0.000 0.457 49 K N 3.733 123.990 120.400 -0.239 0.000 3.939 49 K HA -0.216 4.104 4.320 -0.000 0.000 0.281 49 K C -0.673 175.779 176.600 -0.246 0.000 0.981 49 K CA 0.773 56.901 56.287 -0.264 0.000 0.833 49 K CB -1.408 30.844 32.500 -0.413 0.000 1.501 49 K HN 1.051 nan 8.250 nan 0.000 0.445 50 N N 2.164 120.772 118.700 -0.153 0.000 1.857 50 N HA -0.199 4.541 4.740 -0.000 0.000 0.282 50 N C -0.599 174.831 175.510 -0.135 0.000 1.312 50 N CA 0.914 53.894 53.050 -0.117 0.000 0.994 50 N CB 0.245 38.686 38.487 -0.076 0.000 1.369 50 N HN 0.321 nan 8.380 nan 0.000 0.479 51 K N 1.924 122.229 120.400 -0.158 0.000 3.253 51 K HA 0.209 4.529 4.320 -0.000 0.000 0.174 51 K C -1.665 174.878 176.600 -0.095 0.000 1.071 51 K CA -1.471 54.726 56.287 -0.150 0.000 0.836 51 K CB 1.348 33.704 32.500 -0.241 0.000 0.922 51 K HN 0.296 nan 8.250 nan 0.000 0.565 52 P HA -0.198 nan 4.420 nan 0.000 0.222 52 P C 0.277 177.573 177.300 -0.007 0.000 1.139 52 P CA 1.260 64.346 63.100 -0.023 0.000 0.790 52 P CB 0.366 32.055 31.700 -0.017 0.000 0.757 53 N N -1.112 117.577 118.700 -0.019 0.000 2.322 53 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 53 N C 1.002 176.517 175.510 0.008 0.000 1.088 53 N CA -0.144 52.904 53.050 -0.003 0.000 0.885 53 N CB -0.452 38.027 38.487 -0.012 0.000 1.013 53 N HN 0.163 nan 8.380 nan 0.000 0.472 54 M N 3.039 122.630 119.600 -0.016 0.000 2.323 54 M HA -0.087 4.393 4.480 -0.000 0.000 0.386 54 M C -0.199 176.155 176.300 0.090 0.000 1.525 54 M CA -0.185 55.117 55.300 0.003 0.000 0.914 54 M CB -0.604 31.946 32.600 -0.082 0.000 2.042 54 M HN 0.280 nan 8.290 nan 0.000 0.483 55 N N 3.737 122.507 118.700 0.116 0.000 2.697 55 N HA 0.285 5.025 4.740 -0.000 0.000 0.272 55 N C 0.067 175.708 175.510 0.217 0.000 1.381 55 N CA -0.794 52.359 53.050 0.170 0.000 0.797 55 N CB 0.090 38.657 38.487 0.133 0.000 1.523 55 N HN 0.499 nan 8.380 nan 0.000 0.518 56 Y N 0.337 120.714 120.300 0.129 0.000 2.081 56 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 56 Y C 1.726 177.674 175.900 0.080 0.000 1.163 56 Y CA 2.535 60.709 58.100 0.124 0.000 1.135 56 Y CB -0.652 37.892 38.460 0.141 0.000 0.970 56 Y HN 0.887 nan 8.280 nan 0.000 0.498 57 D N -0.725 119.664 120.400 -0.019 0.000 2.322 57 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 57 D C 1.753 177.965 176.300 -0.146 0.000 0.983 57 D CA 1.680 55.601 54.000 -0.132 0.000 0.902 57 D CB -0.003 40.783 40.800 -0.022 0.000 0.905 57 D HN 0.480 nan 8.370 nan 0.000 0.483 58 K N -0.750 119.608 120.400 -0.070 0.000 2.225 58 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 58 K C 2.090 178.682 176.600 -0.014 0.000 1.047 58 K CA -0.025 56.239 56.287 -0.038 0.000 0.970 58 K CB -0.195 32.313 32.500 0.014 0.000 0.939 58 K HN 0.090 nan 8.250 nan 0.000 0.472 59 L N 2.098 123.372 121.223 0.085 0.000 2.079 59 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 59 L C 2.299 179.145 176.870 -0.039 0.000 1.081 59 L CA 1.621 56.567 54.840 0.176 0.000 0.752 59 L CB -0.336 41.905 42.059 0.304 0.000 0.896 59 L HN 0.249 nan 8.230 nan 0.000 0.433 60 S N -0.237 115.289 115.700 -0.290 0.000 2.351 60 S HA -0.307 4.163 4.470 -0.000 0.000 0.220 60 S C 2.001 176.434 174.600 -0.279 0.000 1.035 60 S CA 1.197 59.131 58.200 -0.444 0.000 1.031 60 S CB -0.628 62.027 63.200 -0.909 0.000 0.928 60 S HN 0.388 nan 8.310 nan 0.000 0.433 61 R N 2.574 122.898 120.500 -0.292 0.000 2.094 61 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 61 R C 2.480 178.557 176.300 -0.372 0.000 1.137 61 R CA 1.982 57.863 56.100 -0.365 0.000 0.943 61 R CB -1.503 28.612 30.300 -0.309 0.000 0.850 61 R HN 0.484 nan 8.270 nan 0.000 0.433 62 A N 0.540 123.260 122.820 -0.166 0.000 1.909 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 62 A C 2.370 179.838 177.584 -0.193 0.000 1.223 62 A CA 2.176 54.179 52.037 -0.058 0.000 0.658 62 A CB -1.030 18.034 19.000 0.107 0.000 0.831 62 A HN 0.400 nan 8.150 nan 0.000 0.462 63 L N -1.417 119.770 121.223 -0.061 0.000 1.989 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 63 L C 2.854 179.804 176.870 0.134 0.000 1.071 63 L CA 1.931 56.870 54.840 0.164 0.000 0.749 63 L CB -0.558 41.500 42.059 -0.002 0.000 0.890 63 L HN 0.395 nan 8.230 nan 0.000 0.431 64 R N -1.221 119.169 120.500 -0.183 0.000 2.174 64 R HA -0.255 4.085 4.340 -0.000 0.000 0.253 64 R C 2.205 178.170 176.300 -0.558 0.000 1.165 64 R CA 1.788 57.417 56.100 -0.786 0.000 0.984 64 R CB -0.616 29.207 30.300 -0.795 0.000 0.873 64 R HN 0.293 nan 8.270 nan 0.000 0.456 65 Y N -0.384 119.749 120.300 -0.279 0.000 2.114 65 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 65 Y C 2.128 177.992 175.900 -0.060 0.000 1.143 65 Y CA 0.987 58.953 58.100 -0.223 0.000 1.135 65 Y CB -0.954 37.328 38.460 -0.297 0.000 0.980 65 Y HN -0.011 nan 8.280 nan 0.000 0.499 66 Y N -1.348 119.090 120.300 0.230 0.000 2.133 66 Y HA -0.385 4.165 4.550 -0.000 0.000 0.279 66 Y C 2.301 178.337 175.900 0.227 0.000 1.209 66 Y CA 1.467 59.663 58.100 0.160 0.000 1.152 66 Y CB -1.675 36.838 38.460 0.089 0.000 0.961 66 Y HN 0.154 nan 8.280 nan 0.000 0.512 67 Y N -1.503 118.906 120.300 0.182 0.000 2.215 67 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 67 Y C 2.604 178.559 175.900 0.090 0.000 1.207 67 Y CA 1.294 59.465 58.100 0.119 0.000 1.196 67 Y CB -1.181 37.331 38.460 0.087 0.000 0.969 67 Y HN 0.102 nan 8.280 nan 0.000 0.528 68 V N -0.677 119.390 119.914 0.254 0.000 3.644 68 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 68 V C 1.307 177.462 176.094 0.103 0.000 1.277 68 V CA 0.642 63.032 62.300 0.149 0.000 1.096 68 V CB -0.026 31.868 31.823 0.118 0.000 0.828 68 V HN 0.299 nan 8.190 nan 0.000 0.446 69 K N 0.383 120.856 120.400 0.121 0.000 2.387 69 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 69 K C 0.285 176.913 176.600 0.046 0.000 1.022 69 K CA -0.101 56.228 56.287 0.069 0.000 1.128 69 K CB 0.111 32.659 32.500 0.080 0.000 0.853 69 K HN 0.315 nan 8.250 nan 0.000 0.523 70 N N 1.604 120.346 118.700 0.070 0.000 2.688 70 N HA -0.185 4.555 4.740 -0.000 0.000 0.258 70 N C 0.022 175.513 175.510 -0.032 0.000 1.016 70 N CA 0.576 53.645 53.050 0.030 0.000 0.747 70 N CB -0.398 38.098 38.487 0.015 0.000 0.895 70 N HN 0.257 nan 8.380 nan 0.000 0.543 71 I N -0.890 119.654 120.570 -0.043 0.000 4.433 71 I HA 0.301 4.470 4.170 -0.000 0.000 0.322 71 I C 0.868 176.783 176.117 -0.337 0.000 1.284 71 I CA 0.704 61.851 61.300 -0.255 0.000 1.269 71 I CB 0.379 38.162 38.000 -0.361 0.000 1.219 71 I HN 0.109 nan 8.210 nan 0.000 0.436 72 I N 0.363 120.835 120.570 -0.164 0.000 2.743 72 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 72 I C -0.102 175.982 176.117 -0.054 0.000 1.343 72 I CA -0.462 60.735 61.300 -0.171 0.000 1.038 72 I CB 2.102 39.915 38.000 -0.312 0.000 1.311 72 I HN -0.074 nan 8.210 nan 0.000 0.426 73 K N 3.408 123.765 120.400 -0.071 0.000 2.316 73 K HA 0.865 5.185 4.320 -0.000 0.000 0.234 73 K C -0.895 175.552 176.600 -0.255 0.000 1.054 73 K CA -0.738 55.405 56.287 -0.239 0.000 0.879 73 K CB 1.514 33.959 32.500 -0.093 0.000 1.252 73 K HN 0.532 nan 8.250 nan 0.000 0.471 74 K N 0.283 120.435 120.400 -0.413 0.000 2.244 74 K HA 0.498 4.818 4.320 -0.000 0.000 0.260 74 K C -1.266 175.231 176.600 -0.172 0.000 0.951 74 K CA -0.568 55.551 56.287 -0.281 0.000 0.826 74 K CB 1.535 33.855 32.500 -0.299 0.000 1.108 74 K HN 0.276 nan 8.250 nan 0.000 0.433 75 V N 5.718 125.519 119.914 -0.189 0.000 2.326 75 V HA 0.090 4.210 4.120 -0.000 0.000 0.249 75 V C 0.737 176.756 176.094 -0.126 0.000 1.114 75 V CA -0.702 61.529 62.300 -0.115 0.000 1.028 75 V CB -0.380 31.384 31.823 -0.098 0.000 1.170 75 V HN 0.813 nan 8.190 nan 0.000 0.494 76 N N 3.289 121.941 118.700 -0.079 0.000 2.207 76 N HA -0.021 4.719 4.740 -0.000 0.000 0.220 76 N C 1.451 176.929 175.510 -0.053 0.000 1.303 76 N CA 1.756 54.772 53.050 -0.057 0.000 0.875 76 N CB 0.809 39.279 38.487 -0.027 0.000 1.094 76 N HN 0.811 nan 8.380 nan 0.000 0.435 77 G N -0.591 108.185 108.800 -0.040 0.000 5.359 77 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.333 77 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.333 77 G C 0.342 175.220 174.900 -0.037 0.000 1.365 77 G CA 1.536 46.618 45.100 -0.030 0.000 1.008 77 G HN 1.112 nan 8.290 nan 0.000 0.816 78 Q N 1.379 121.153 119.800 -0.043 0.000 2.337 78 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 78 Q C 0.656 176.615 176.000 -0.068 0.000 1.002 78 Q CA 1.739 57.519 55.803 -0.038 0.000 0.888 78 Q CB -0.218 nan 28.738 nan 0.000 1.222 78 Q HN 2.140 nan 8.270 nan 0.000 0.400 79 K N 0.134 120.526 120.400 -0.012 0.000 2.140 79 K HA 0.589 4.909 4.320 -0.000 0.000 0.237 79 K C 0.480 177.092 176.600 0.019 0.000 1.045 79 K CA 0.053 56.329 56.287 -0.018 0.000 0.896 79 K CB -0.367 32.227 32.500 0.158 0.000 1.122 79 K HN 1.305 nan 8.250 nan 0.000 0.503 80 F N -2.062 117.780 119.950 -0.181 0.000 3.049 80 F HA -0.207 4.320 4.527 -0.000 0.000 0.262 80 F C 0.772 176.381 175.800 -0.319 0.000 0.955 80 F CA 0.888 58.769 58.000 -0.200 0.000 0.870 80 F CB -2.075 36.809 39.000 -0.194 0.000 0.858 80 F HN 0.395 nan 8.300 nan 0.000 0.692 81 V N -3.271 116.414 119.914 -0.382 0.000 2.540 81 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 81 V C -0.337 175.376 176.094 -0.635 0.000 1.035 81 V CA -1.281 60.775 62.300 -0.407 0.000 0.873 81 V CB 1.708 33.414 31.823 -0.195 0.000 0.992 81 V HN 0.120 nan 8.190 nan 0.000 0.428 82 Y N 2.133 122.249 120.300 -0.307 0.000 3.013 82 Y HA 0.824 5.374 4.550 -0.000 0.000 0.310 82 Y C 0.075 176.193 175.900 0.363 0.000 1.450 82 Y CA -1.225 56.880 58.100 0.009 0.000 1.091 82 Y CB 1.683 40.206 38.460 0.105 0.000 1.373 82 Y HN 0.742 nan 8.280 nan 0.000 0.590 83 K N 0.730 121.520 120.400 0.649 0.000 2.592 83 K HA 0.312 4.632 4.320 -0.000 0.000 0.265 83 K C -2.156 174.673 176.600 0.381 0.000 1.006 83 K CA -0.269 56.310 56.287 0.487 0.000 0.907 83 K CB 0.550 33.208 32.500 0.264 0.000 1.309 83 K HN 0.558 nan 8.250 nan 0.000 0.452 84 F N 5.170 125.088 119.950 -0.053 0.000 2.533 84 F HA -0.071 4.456 4.527 -0.000 0.000 0.378 84 F C 2.321 178.139 175.800 0.031 0.000 1.070 84 F CA -0.418 57.547 58.000 -0.059 0.000 1.172 84 F CB 0.668 39.608 39.000 -0.100 0.000 1.085 84 F HN 0.428 nan 8.300 nan 0.000 0.552 85 V N 0.697 120.701 119.914 0.151 0.000 2.241 85 V HA -0.345 3.775 4.120 -0.000 0.000 0.256 85 V C 0.779 176.961 176.094 0.147 0.000 1.060 85 V CA 1.755 64.121 62.300 0.109 0.000 1.065 85 V CB -1.109 30.741 31.823 0.045 0.000 0.685 85 V HN 0.626 nan 8.190 nan 0.000 0.467 86 S N 0.153 115.949 115.700 0.160 0.000 2.498 86 S HA 0.670 5.140 4.470 -0.000 0.000 0.324 86 S C -1.033 173.719 174.600 0.254 0.000 1.071 86 S CA -0.233 58.063 58.200 0.160 0.000 1.113 86 S CB 0.945 64.202 63.200 0.095 0.000 0.976 86 S HN 0.580 nan 8.310 nan 0.000 0.462 87 Y N 4.497 124.845 120.300 0.081 0.000 2.462 87 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 87 Y C -2.758 173.147 175.900 0.008 0.000 0.976 87 Y CA -2.232 55.900 58.100 0.053 0.000 1.044 87 Y CB 2.210 40.700 38.460 0.051 0.000 1.230 87 Y HN 0.390 nan 8.280 nan 0.000 0.455 88 P HA 0.226 nan 4.420 nan 0.000 0.248 88 P C -0.059 177.091 177.300 -0.250 0.000 1.708 88 P CA 0.111 62.692 63.100 -0.866 0.000 1.062 88 P CB 0.638 31.528 31.700 -1.350 0.000 1.562 89 E N 0.361 120.510 120.200 -0.085 0.000 2.219 89 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 89 E C 1.697 178.327 176.600 0.050 0.000 0.998 89 E CA 1.103 57.495 56.400 -0.013 0.000 0.818 89 E CB -0.865 28.846 29.700 0.019 0.000 0.741 89 E HN 0.495 nan 8.360 nan 0.000 0.477 90 I N -2.770 117.879 120.570 0.130 0.000 2.584 90 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 90 I C 1.850 178.089 176.117 0.202 0.000 1.145 90 I CA 0.518 61.959 61.300 0.235 0.000 1.462 90 I CB -0.215 38.044 38.000 0.432 0.000 1.102 90 I HN -0.025 nan 8.210 nan 0.000 0.433 91 L N 1.703 122.999 121.223 0.121 0.000 1.956 91 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 91 L C 1.134 178.020 176.870 0.027 0.000 1.073 91 L CA 1.867 56.741 54.840 0.057 0.000 0.762 91 L CB -1.072 40.960 42.059 -0.045 0.000 0.889 91 L HN 0.448 nan 8.230 nan 0.000 0.433 92 N N -1.139 117.555 118.700 -0.010 0.000 2.732 92 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 92 N C -0.085 175.415 175.510 -0.016 0.000 1.097 92 N CA 1.614 54.659 53.050 -0.008 0.000 0.812 92 N CB -1.080 37.422 38.487 0.024 0.000 1.148 92 N HN 0.459 nan 8.380 nan 0.000 0.572 138 R N 1.073 121.569 120.500 -0.007 0.000 2.444 138 R HA 0.166 4.506 4.340 -0.000 0.000 0.201 138 R C -0.335 175.952 176.300 -0.022 0.000 0.861 138 R CA 0.448 56.551 56.100 0.005 0.000 1.034 138 R CB 0.119 30.426 30.300 0.013 0.000 1.347 138 R HN 0.583 nan 8.270 nan 0.000 0.659 139 N N 1.846 120.455 118.700 -0.152 0.000 2.389 139 N HA 0.030 4.770 4.740 -0.000 0.000 0.237 139 N C -0.280 174.855 175.510 -0.625 0.000 1.148 139 N CA 0.102 52.826 53.050 -0.544 0.000 0.854 139 N CB 0.506 38.677 38.487 -0.527 0.000 1.115 139 N HN 0.192 nan 8.380 nan 0.000 0.492 140 D N -0.155 120.098 120.400 -0.246 0.000 2.263 140 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 140 D C 1.431 177.639 176.300 -0.153 0.000 0.971 140 D CA 0.883 54.817 54.000 -0.110 0.000 0.867 140 D CB 0.062 40.864 40.800 0.004 0.000 0.929 140 D HN 0.609 nan 8.370 nan 0.000 0.492 141 Y N -0.054 120.161 120.300 -0.142 0.000 2.352 141 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 141 Y C 2.122 177.913 175.900 -0.181 0.000 1.136 141 Y CA 0.365 58.377 58.100 -0.147 0.000 1.227 141 Y CB -0.840 37.503 38.460 -0.196 0.000 0.991 141 Y HN -0.100 nan 8.280 nan 0.000 0.545 142 I N 0.586 120.618 120.570 -0.897 0.000 2.252 142 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 142 I C 1.403 177.328 176.117 -0.319 0.000 1.102 142 I CA 1.276 62.209 61.300 -0.612 0.000 1.385 142 I CB -0.449 36.954 38.000 -0.994 0.000 1.064 142 I HN 0.351 nan 8.210 nan 0.000 0.414 143 H N -0.143 118.884 119.070 -0.073 0.000 2.537 143 H HA 0.204 4.760 4.556 -0.000 0.000 0.295 143 H C 1.971 177.308 175.328 0.015 0.000 1.054 143 H CA 0.565 56.605 56.048 -0.012 0.000 1.156 143 H CB 0.002 29.740 29.762 -0.040 0.000 1.468 143 H HN 0.318 nan 8.280 nan 0.000 0.551 144 S N -0.583 115.169 115.700 0.086 0.000 2.470 144 S HA 0.108 4.578 4.470 -0.000 0.000 0.225 144 S C 1.882 176.539 174.600 0.095 0.000 1.006 144 S CA 0.551 58.806 58.200 0.091 0.000 0.934 144 S CB 0.160 63.418 63.200 0.097 0.000 0.778 144 S HN 0.503 nan 8.310 nan 0.000 0.517 145 G N 0.750 109.617 108.800 0.112 0.000 2.141 145 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.231 145 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.231 145 G C 0.382 175.340 174.900 0.096 0.000 0.984 145 G CA 0.394 45.551 45.100 0.095 0.000 0.660 145 G HN 0.553 nan 8.290 nan 0.000 0.525 146 L N -1.168 120.134 121.223 0.131 0.000 2.920 146 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 146 L C 0.939 177.923 176.870 0.190 0.000 1.150 146 L CA -0.587 54.330 54.840 0.129 0.000 0.959 146 L CB 0.232 42.359 42.059 0.113 0.000 1.321 146 L HN 0.232 nan 8.230 nan 0.000 0.555 147 Y N 0.935 121.284 120.300 0.081 0.000 2.307 147 Y HA 0.567 5.117 4.550 -0.000 0.000 0.324 147 Y C 0.145 176.097 175.900 0.087 0.000 1.238 147 Y CA -0.762 57.400 58.100 0.103 0.000 1.280 147 Y CB 1.466 40.016 38.460 0.150 0.000 1.248 147 Y HN -0.105 nan 8.280 nan 0.000 0.508 148 S N 2.652 117.927 115.700 -0.708 0.000 2.570 148 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 148 S C -1.697 172.488 174.600 -0.691 0.000 1.149 148 S CA -0.442 57.438 58.200 -0.533 0.000 0.837 148 S CB 1.249 64.408 63.200 -0.068 0.000 1.124 148 S HN 0.867 nan 8.310 nan 0.000 0.465 149 S N 2.032 117.526 115.700 -0.342 0.000 2.562 149 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 149 S C -1.717 172.858 174.600 -0.042 0.000 1.160 149 S CA -0.658 57.371 58.200 -0.285 0.000 0.933 149 S CB 0.408 63.471 63.200 -0.228 0.000 1.100 149 S HN 1.218 nan 8.310 nan 0.000 0.468 150 F N -0.236 119.672 119.950 -0.071 0.000 2.719 150 F HA 0.621 5.148 4.527 -0.000 0.000 0.309 150 F C -0.364 175.421 175.800 -0.025 0.000 1.138 150 F CA -0.997 56.976 58.000 -0.045 0.000 0.943 150 F CB 0.490 39.461 39.000 -0.048 0.000 1.304 150 F HN 0.321 nan 8.300 nan 0.000 0.445 151 T N 2.846 117.531 114.554 0.218 0.000 2.932 151 T HA 0.126 4.476 4.350 -0.000 0.000 0.312 151 T C 1.332 176.161 174.700 0.214 0.000 1.071 151 T CA -0.068 62.108 62.100 0.127 0.000 1.128 151 T CB 0.966 69.894 68.868 0.099 0.000 0.984 151 T HN 0.819 nan 8.240 nan 0.000 0.549 152 L N 2.868 124.148 121.223 0.094 0.000 2.012 152 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 152 L C 2.234 179.184 176.870 0.132 0.000 1.073 152 L CA 1.667 56.575 54.840 0.112 0.000 0.748 152 L CB -0.336 41.749 42.059 0.043 0.000 0.891 152 L HN 0.583 nan 8.230 nan 0.000 0.431 153 N N -0.047 118.706 118.700 0.089 0.000 2.005 153 N HA -0.166 4.574 4.740 -0.000 0.000 0.199 153 N C 0.963 176.514 175.510 0.068 0.000 1.054 153 N CA 1.369 54.458 53.050 0.064 0.000 0.864 153 N CB -0.495 38.020 38.487 0.046 0.000 1.063 153 N HN 0.293 nan 8.380 nan 0.000 0.428 154 S N 0.000 115.750 115.700 0.083 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 58.223 58.200 0.038 0.000 1.107 154 S CB 0.000 63.229 63.200 0.048 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517