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 2h71_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIAEEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 K N 0.599 120.984 120.400 -0.024 0.000 2.353 3 K HA 0.353 4.673 4.320 0.001 0.000 0.195 3 K C 0.409 176.960 176.600 -0.081 0.000 1.031 3 K CA 0.087 56.350 56.287 -0.040 0.000 1.079 3 K CB 1.520 34.003 32.500 -0.028 0.000 0.857 3 K HN 0.200 nan 8.250 nan 0.000 0.535 4 I N 3.213 123.707 120.570 -0.127 0.000 2.379 4 I HA 0.105 4.275 4.170 0.001 0.000 0.290 4 I C 0.356 176.244 176.117 -0.383 0.000 1.063 4 I CA -0.500 60.656 61.300 -0.239 0.000 1.351 4 I CB 0.416 38.249 38.000 -0.277 0.000 1.410 4 I HN -0.081 nan 8.210 nan 0.000 0.505 5 I N 6.734 127.136 120.570 -0.279 0.000 2.618 5 I HA -0.049 4.121 4.170 0.001 0.000 0.284 5 I C 0.011 175.926 176.117 -0.336 0.000 1.146 5 I CA 0.154 61.314 61.300 -0.232 0.000 1.425 5 I CB -0.048 37.865 38.000 -0.146 0.000 1.383 5 I HN 0.494 nan 8.210 nan 0.000 0.562 6 H N 6.401 125.467 119.070 -0.006 0.000 2.597 6 H HA 0.475 5.032 4.556 0.001 0.000 0.303 6 H C -0.445 174.901 175.328 0.031 0.000 1.057 6 H CA -0.483 55.582 56.048 0.028 0.000 1.261 6 H CB 0.626 30.413 29.762 0.043 0.000 1.397 6 H HN 0.398 nan 8.280 nan 0.000 0.461 7 L N 2.662 123.958 121.223 0.122 0.000 2.379 7 L HA 0.460 4.800 4.340 0.001 0.000 0.269 7 L C 0.780 177.727 176.870 0.128 0.000 1.084 7 L CA -0.602 54.300 54.840 0.103 0.000 0.802 7 L CB 1.261 43.382 42.059 0.104 0.000 1.175 7 L HN 0.679 nan 8.230 nan 0.000 0.448 8 T N -4.027 110.600 114.554 0.122 0.000 2.883 8 T HA 0.282 4.632 4.350 0.001 0.000 0.284 8 T C 0.394 175.175 174.700 0.136 0.000 1.041 8 T CA -0.769 61.395 62.100 0.108 0.000 1.007 8 T CB 1.695 70.610 68.868 0.078 0.000 1.220 8 T HN 0.413 nan 8.240 nan 0.000 0.552 9 D N 0.409 120.869 120.400 0.099 0.000 2.097 9 D HA -0.060 4.581 4.640 0.001 0.000 0.195 9 D C 1.355 177.726 176.300 0.119 0.000 0.989 9 D CA 1.341 55.398 54.000 0.095 0.000 0.827 9 D CB -0.256 40.576 40.800 0.053 0.000 0.966 9 D HN 0.580 nan 8.370 nan 0.000 0.456 10 D N -0.891 119.563 120.400 0.091 0.000 2.347 10 D HA -0.051 4.589 4.640 0.001 0.000 0.215 10 D C 1.726 178.079 176.300 0.088 0.000 0.976 10 D CA 0.456 54.505 54.000 0.081 0.000 0.884 10 D CB 0.015 40.847 40.800 0.054 0.000 0.915 10 D HN 0.145 nan 8.370 nan 0.000 0.526 11 S N -1.288 114.475 115.700 0.104 0.000 2.524 11 S HA 0.032 4.503 4.470 0.001 0.000 0.215 11 S C 1.660 176.307 174.600 0.079 0.000 0.986 11 S CA -0.537 57.707 58.200 0.074 0.000 0.911 11 S CB -0.346 62.885 63.200 0.052 0.000 0.805 11 S HN 0.114 nan 8.310 nan 0.000 0.501 12 F N 3.171 123.118 119.950 -0.006 0.000 2.126 12 F HA -0.066 4.462 4.527 0.001 0.000 0.299 12 F C 2.022 177.793 175.800 -0.049 0.000 1.096 12 F CA 2.024 60.004 58.000 -0.033 0.000 1.255 12 F CB -0.443 38.568 39.000 0.018 0.000 0.997 12 F HN 0.303 nan 8.300 nan 0.000 0.479 13 D N -0.775 119.705 120.400 0.134 0.000 2.097 13 D HA -0.164 4.476 4.640 0.001 0.000 0.195 13 D C 2.102 178.370 176.300 -0.054 0.000 0.989 13 D CA 2.125 56.161 54.000 0.060 0.000 0.827 13 D CB -0.393 40.469 40.800 0.103 0.000 0.966 13 D HN 0.281 nan 8.370 nan 0.000 0.456 14 T N -0.011 114.517 114.554 -0.044 0.000 2.701 14 T HA -0.116 4.235 4.350 0.001 0.000 0.263 14 T C 1.343 175.971 174.700 -0.121 0.000 1.040 14 T CA 1.446 63.510 62.100 -0.060 0.000 1.147 14 T CB -0.384 68.464 68.868 -0.032 0.000 0.865 14 T HN 0.125 nan 8.240 nan 0.000 0.426 15 D N 0.191 120.490 120.400 -0.169 0.000 2.149 15 D HA 0.004 4.645 4.640 0.001 0.000 0.201 15 D C 2.069 178.169 176.300 -0.332 0.000 0.972 15 D CA 0.651 54.522 54.000 -0.216 0.000 0.835 15 D CB 0.001 40.679 40.800 -0.203 0.000 0.966 15 D HN 0.252 nan 8.370 nan 0.000 0.476 16 V N -0.302 119.290 119.914 -0.536 0.000 2.948 16 V HA 0.070 4.191 4.120 0.001 0.000 0.234 16 V C 2.288 178.084 176.094 -0.496 0.000 1.205 16 V CA 0.164 62.031 62.300 -0.721 0.000 1.234 16 V CB 0.009 30.913 31.823 -1.532 0.000 1.020 16 V HN 0.047 nan 8.190 nan 0.000 0.491 17 L N -0.078 120.897 121.223 -0.413 0.000 2.217 17 L HA -0.011 4.330 4.340 0.001 0.000 0.211 17 L C 2.139 178.973 176.870 -0.060 0.000 1.107 17 L CA 1.409 56.166 54.840 -0.138 0.000 0.783 17 L CB -0.385 41.683 42.059 0.014 0.000 0.919 17 L HN 0.274 nan 8.230 nan 0.000 0.442 18 K N 0.157 120.506 120.400 -0.085 0.000 2.404 18 K HA 0.226 4.546 4.320 0.001 0.000 0.194 18 K C 0.741 177.310 176.600 -0.051 0.000 1.023 18 K CA -0.163 56.097 56.287 -0.045 0.000 1.094 18 K CB 0.411 32.889 32.500 -0.036 0.000 0.841 18 K HN 0.153 nan 8.250 nan 0.000 0.523 19 A N 1.782 124.552 122.820 -0.083 0.000 2.407 19 A HA 0.088 4.409 4.320 0.001 0.000 0.248 19 A C -0.370 177.192 177.584 -0.036 0.000 1.082 19 A CA -0.241 51.754 52.037 -0.071 0.000 0.785 19 A CB 0.276 19.212 19.000 -0.107 0.000 1.020 19 A HN 0.045 nan 8.150 nan 0.000 0.489 20 D N 0.092 120.476 120.400 -0.027 0.000 2.312 20 D HA 0.547 5.187 4.640 0.001 0.000 0.248 20 D C 0.852 177.144 176.300 -0.014 0.000 1.086 20 D CA 1.473 55.466 54.000 -0.013 0.000 0.948 20 D CB 1.203 41.997 40.800 -0.010 0.000 1.162 20 D HN 1.199 nan 8.370 nan 0.000 0.446 21 G N -0.363 108.435 108.800 -0.003 0.000 2.796 21 G HA2 0.242 4.203 3.960 0.001 0.000 0.571 21 G HA3 0.242 4.203 3.960 0.001 0.000 0.571 21 G C -0.541 174.363 174.900 0.007 0.000 1.370 21 G CA -0.348 44.751 45.100 -0.001 0.000 0.856 21 G HN 0.709 nan 8.290 nan 0.000 0.538 22 A N -0.442 122.383 122.820 0.008 0.000 2.301 22 A HA 0.807 5.127 4.320 0.001 0.000 0.312 22 A C 0.185 177.778 177.584 0.015 0.000 1.182 22 A CA -0.260 51.788 52.037 0.019 0.000 0.826 22 A CB 0.500 19.502 19.000 0.003 0.000 1.134 22 A HN 1.271 nan 8.150 nan 0.000 0.501 23 I N 2.534 123.133 120.570 0.047 0.000 2.478 23 I HA 0.235 4.405 4.170 0.001 0.000 0.287 23 I C -0.976 175.198 176.117 0.096 0.000 1.042 23 I CA -0.585 60.728 61.300 0.021 0.000 1.067 23 I CB 1.945 39.904 38.000 -0.067 0.000 1.233 23 I HN 0.558 nan 8.210 nan 0.000 0.431 24 L N 8.499 129.751 121.223 0.049 0.000 2.259 24 L HA 0.447 4.788 4.340 0.001 0.000 0.288 24 L C -0.531 176.359 176.870 0.033 0.000 1.051 24 L CA -0.149 54.739 54.840 0.081 0.000 0.824 24 L CB 0.977 43.066 42.059 0.050 0.000 1.206 24 L HN 0.322 nan 8.230 nan 0.000 0.429 25 V N 4.165 124.127 119.914 0.080 0.000 2.465 25 V HA 0.254 4.375 4.120 0.001 0.000 0.279 25 V C -0.244 175.768 176.094 -0.138 0.000 1.045 25 V CA -0.532 61.721 62.300 -0.080 0.000 0.938 25 V CB 1.431 33.191 31.823 -0.105 0.000 0.986 25 V HN 0.729 nan 8.190 nan 0.000 0.467 26 D N 4.022 124.309 120.400 -0.189 0.000 2.412 26 D HA 0.362 5.003 4.640 0.001 0.000 0.224 26 D C -0.770 175.488 176.300 -0.070 0.000 1.093 26 D CA -0.312 53.639 54.000 -0.082 0.000 0.850 26 D CB 0.485 41.239 40.800 -0.076 0.000 1.046 26 D HN 0.263 nan 8.370 nan 0.000 0.507 27 F N 5.201 125.251 119.950 0.167 0.000 2.421 27 F HA 0.396 4.923 4.527 0.001 0.000 0.358 27 F C 0.201 176.109 175.800 0.181 0.000 1.115 27 F CA -0.498 57.598 58.000 0.160 0.000 1.160 27 F CB 0.505 39.557 39.000 0.086 0.000 1.123 27 F HN 0.301 nan 8.300 nan 0.000 0.508 28 W N 2.472 123.794 121.300 0.036 0.000 3.075 28 W HA 0.889 5.549 4.660 0.001 0.000 0.334 28 W C -1.953 174.441 176.519 -0.209 0.000 1.243 28 W CA -1.850 55.431 57.345 -0.106 0.000 1.170 28 W CB 1.294 30.692 29.460 -0.103 0.000 1.452 28 W HN 0.671 nan 8.180 nan 0.000 0.572 29 A N 0.771 123.286 122.820 -0.507 0.000 2.594 29 A HA 0.452 4.772 4.320 0.001 0.000 0.291 29 A C 0.514 177.749 177.584 -0.581 0.000 1.105 29 A CA -0.400 51.083 52.037 -0.923 0.000 0.694 29 A CB 1.895 20.143 19.000 -1.254 0.000 1.291 29 A HN 0.634 nan 8.150 nan 0.000 0.410 30 E N 0.697 120.631 120.200 -0.444 0.000 2.153 30 E HA -0.127 4.223 4.350 0.001 0.000 0.194 30 E C 1.435 178.036 176.600 0.002 0.000 0.988 30 E CA 1.803 58.178 56.400 -0.042 0.000 0.811 30 E CB -0.027 29.696 29.700 0.037 0.000 0.746 30 E HN 0.854 nan 8.360 nan 0.000 0.466 31 W N -0.331 120.996 121.300 0.045 0.000 2.800 31 W HA 0.111 4.771 4.660 0.001 0.000 0.249 31 W C 0.761 177.316 176.519 0.059 0.000 1.294 31 W CA -0.373 56.997 57.345 0.042 0.000 1.402 31 W CB -0.968 28.501 29.460 0.014 0.000 1.126 31 W HN -0.032 nan 8.180 nan 0.000 0.652 32 C N 3.972 123.141 119.300 -0.218 0.000 2.192 32 C HA 0.564 5.025 4.460 0.001 0.000 0.337 32 C C 2.201 177.194 174.990 0.006 0.000 1.103 32 C CA 0.302 59.241 59.018 -0.132 0.000 1.581 32 C CB -0.621 26.839 27.740 -0.467 0.000 2.070 32 C HN 0.467 nan 8.230 nan 0.000 0.485 33 G N 6.619 115.467 108.800 0.079 0.000 2.553 33 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 33 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 33 G C -0.566 174.356 174.900 0.036 0.000 1.195 33 G CA 1.385 46.522 45.100 0.063 0.000 0.779 33 G HN 0.617 nan 8.290 nan 0.000 0.577 34 P HA -0.059 nan 4.420 nan 0.000 0.217 34 P C 1.900 179.203 177.300 0.005 0.000 1.148 34 P CA 1.201 64.312 63.100 0.018 0.000 0.828 34 P CB -0.175 31.540 31.700 0.025 0.000 0.783 35 C N -0.500 118.807 119.300 0.011 0.000 2.425 35 C HA -0.090 4.371 4.460 0.001 0.000 0.277 35 C C 2.381 177.359 174.990 -0.021 0.000 1.280 35 C CA 0.846 59.877 59.018 0.022 0.000 1.744 35 C CB -1.360 26.432 27.740 0.087 0.000 1.989 35 C HN 0.305 nan 8.230 nan 0.000 0.491 36 K N -0.009 120.389 120.400 -0.004 0.000 2.228 36 K HA 0.034 4.354 4.320 0.001 0.000 0.202 36 K C 2.004 178.571 176.600 -0.054 0.000 1.051 36 K CA 0.854 57.117 56.287 -0.041 0.000 0.960 36 K CB -0.118 32.391 32.500 0.015 0.000 0.743 36 K HN 0.370 nan 8.250 nan 0.000 0.458 37 M N 0.468 120.050 119.600 -0.029 0.000 2.254 37 M HA -0.033 4.448 4.480 0.001 0.000 0.265 37 M C 2.115 178.390 176.300 -0.042 0.000 1.066 37 M CA 1.217 56.501 55.300 -0.027 0.000 1.123 37 M CB -0.391 32.203 32.600 -0.009 0.000 1.388 37 M HN 0.140 nan 8.290 nan 0.000 0.425 38 I N 0.107 120.646 120.570 -0.052 0.000 3.251 38 I HA -0.071 4.100 4.170 0.001 0.000 0.277 38 I C 2.156 178.216 176.117 -0.095 0.000 1.268 38 I CA 0.238 61.501 61.300 -0.061 0.000 1.449 38 I CB -0.049 37.920 38.000 -0.052 0.000 1.083 38 I HN 0.146 nan 8.210 nan 0.000 0.464 39 A N 2.195 124.934 122.820 -0.136 0.000 1.917 39 A HA -0.155 4.165 4.320 0.001 0.000 0.219 39 A C -0.315 177.189 177.584 -0.133 0.000 1.182 39 A CA 1.967 53.890 52.037 -0.190 0.000 0.633 39 A CB -1.945 16.899 19.000 -0.260 0.000 0.819 39 A HN 0.378 nan 8.150 nan 0.000 0.448 40 P HA 0.046 nan 4.420 nan 0.000 0.227 40 P C 1.254 178.524 177.300 -0.050 0.000 1.161 40 P CA 0.467 63.528 63.100 -0.065 0.000 0.788 40 P CB -0.094 31.578 31.700 -0.047 0.000 0.822 41 I N -0.770 119.771 120.570 -0.048 0.000 2.226 41 I HA -0.224 3.947 4.170 0.001 0.000 0.245 41 I C 2.192 178.287 176.117 -0.036 0.000 1.100 41 I CA 1.385 62.666 61.300 -0.033 0.000 1.374 41 I CB -0.661 37.321 38.000 -0.030 0.000 1.057 41 I HN -0.136 nan 8.210 nan 0.000 0.413 42 L N -0.058 121.128 121.223 -0.063 0.000 2.201 42 L HA -0.189 4.152 4.340 0.001 0.000 0.212 42 L C 2.084 178.918 176.870 -0.060 0.000 1.105 42 L CA 0.898 55.696 54.840 -0.070 0.000 0.775 42 L CB -0.684 41.309 42.059 -0.110 0.000 0.913 42 L HN 0.266 nan 8.230 nan 0.000 0.440 43 D N 0.439 120.802 120.400 -0.062 0.000 2.084 43 D HA -0.195 4.446 4.640 0.001 0.000 0.194 43 D C 2.068 178.358 176.300 -0.017 0.000 0.990 43 D CA 1.353 55.325 54.000 -0.046 0.000 0.826 43 D CB -0.058 40.714 40.800 -0.047 0.000 0.971 43 D HN 0.392 nan 8.370 nan 0.000 0.453 44 E N 0.211 120.407 120.200 -0.006 0.000 2.085 44 E HA -0.144 4.207 4.350 0.001 0.000 0.194 44 E C 2.272 178.906 176.600 0.056 0.000 0.994 44 E CA 0.401 56.812 56.400 0.018 0.000 0.801 44 E CB 0.090 29.801 29.700 0.018 0.000 0.743 44 E HN 0.241 nan 8.360 nan 0.000 0.453 45 I N 1.124 121.729 120.570 0.058 0.000 2.142 45 I HA -0.244 3.927 4.170 0.001 0.000 0.240 45 I C 2.594 178.793 176.117 0.137 0.000 1.078 45 I CA 1.169 62.540 61.300 0.118 0.000 1.343 45 I CB -1.342 36.663 38.000 0.008 0.000 1.046 45 I HN 0.042 nan 8.210 nan 0.000 0.405 46 A N 0.413 123.262 122.820 0.047 0.000 1.958 46 A HA -0.300 4.020 4.320 0.001 0.000 0.221 46 A C 2.271 179.883 177.584 0.046 0.000 1.178 46 A CA 2.442 54.497 52.037 0.030 0.000 0.642 46 A CB -0.631 18.356 19.000 -0.021 0.000 0.816 46 A HN 0.502 nan 8.150 nan 0.000 0.453 47 E N -0.195 120.029 120.200 0.040 0.000 2.051 47 E HA -0.098 4.252 4.350 0.001 0.000 0.189 47 E C 1.879 178.493 176.600 0.024 0.000 0.979 47 E CA 1.490 57.903 56.400 0.023 0.000 0.803 47 E CB -0.275 29.430 29.700 0.009 0.000 0.761 47 E HN 0.682 nan 8.360 nan 0.000 0.451 48 E N -1.147 119.085 120.200 0.052 0.000 2.150 48 E HA -0.130 4.221 4.350 0.001 0.000 0.193 48 E C 0.696 177.215 176.600 -0.135 0.000 0.985 48 E CA 0.817 57.205 56.400 -0.020 0.000 0.814 48 E CB -0.000 29.711 29.700 0.019 0.000 0.752 48 E HN 0.399 nan 8.360 nan 0.000 0.466 49 Y N 0.638 120.927 120.300 -0.018 0.000 2.607 49 Y HA 0.131 4.682 4.550 0.001 0.000 0.266 49 Y C 0.545 176.431 175.900 -0.023 0.000 1.178 49 Y CA -0.488 57.601 58.100 -0.019 0.000 1.226 49 Y CB 0.356 38.805 38.460 -0.017 0.000 1.144 49 Y HN -0.059 nan 8.280 nan 0.000 0.528 50 Q N 0.524 120.361 119.800 0.062 0.000 2.315 50 Q HA 0.187 4.528 4.340 0.001 0.000 0.289 50 Q C 1.292 177.298 176.000 0.011 0.000 1.044 50 Q CA 1.374 57.194 55.803 0.028 0.000 0.920 50 Q CB 0.455 29.195 28.738 0.004 0.000 1.214 50 Q HN 0.742 nan 8.270 nan 0.000 0.392 51 G N 3.697 112.504 108.800 0.011 0.000 2.267 51 G HA2 -0.344 3.617 3.960 0.001 0.000 0.257 51 G HA3 -0.344 3.617 3.960 0.001 0.000 0.257 51 G C 0.803 175.709 174.900 0.010 0.000 0.998 51 G CA 0.663 45.764 45.100 0.002 0.000 0.620 51 G HN 0.674 nan 8.290 nan 0.000 0.529 52 K N -1.086 119.333 120.400 0.033 0.000 2.399 52 K HA 0.599 4.920 4.320 0.001 0.000 0.196 52 K C 0.328 176.967 176.600 0.064 0.000 1.117 52 K CA 0.338 56.655 56.287 0.050 0.000 0.965 52 K CB 0.314 32.857 32.500 0.072 0.000 0.983 52 K HN 0.432 nan 8.250 nan 0.000 0.531 53 L N 0.407 121.677 121.223 0.078 0.000 2.434 53 L HA 0.416 4.757 4.340 0.001 0.000 0.260 53 L C -1.753 175.131 176.870 0.024 0.000 0.983 53 L CA -0.188 54.681 54.840 0.049 0.000 0.820 53 L CB 2.456 44.549 42.059 0.056 0.000 1.361 53 L HN -0.100 nan 8.230 nan 0.000 0.410 54 T N 3.159 117.709 114.554 -0.007 0.000 2.792 54 T HA 0.635 4.985 4.350 0.001 0.000 0.280 54 T C -0.673 173.998 174.700 -0.048 0.000 0.990 54 T CA -0.473 61.608 62.100 -0.032 0.000 0.960 54 T CB 1.534 70.371 68.868 -0.051 0.000 0.939 54 T HN 0.368 nan 8.240 nan 0.000 0.439 55 V N 2.422 122.298 119.914 -0.062 0.000 2.481 55 V HA 0.827 4.947 4.120 0.001 0.000 0.286 55 V C 0.238 176.254 176.094 -0.129 0.000 1.042 55 V CA -0.647 61.603 62.300 -0.083 0.000 0.928 55 V CB 1.062 32.836 31.823 -0.082 0.000 0.986 55 V HN 1.132 nan 8.190 nan 0.000 0.462 56 A N 4.799 127.536 122.820 -0.139 0.000 2.515 56 A HA 0.826 5.146 4.320 0.001 0.000 0.298 56 A C -0.802 176.689 177.584 -0.156 0.000 1.059 56 A CA -0.892 51.042 52.037 -0.170 0.000 0.698 56 A CB 1.704 20.600 19.000 -0.172 0.000 1.289 56 A HN 0.744 nan 8.150 nan 0.000 0.404 57 K N 0.753 121.077 120.400 -0.126 0.000 2.292 57 K HA 0.598 4.918 4.320 0.001 0.000 0.257 57 K C -1.756 174.917 176.600 0.120 0.000 0.940 57 K CA -0.553 55.731 56.287 -0.003 0.000 0.811 57 K CB 2.372 34.867 32.500 -0.007 0.000 1.120 57 K HN 0.507 nan 8.250 nan 0.000 0.428 58 L N 3.323 124.611 121.223 0.109 0.000 2.342 58 L HA 0.308 4.649 4.340 0.001 0.000 0.276 58 L C -0.710 176.196 176.870 0.061 0.000 0.997 58 L CA -0.471 54.420 54.840 0.086 0.000 0.838 58 L CB 1.160 43.191 42.059 -0.047 0.000 1.224 58 L HN 0.541 nan 8.230 nan 0.000 0.416 59 N N 4.871 123.507 118.700 -0.107 0.000 2.442 59 N HA 0.078 4.819 4.740 0.001 0.000 0.265 59 N C 1.067 176.405 175.510 -0.287 0.000 1.138 59 N CA -0.023 52.650 53.050 -0.628 0.000 0.956 59 N CB 0.995 39.059 38.487 -0.704 0.000 1.067 59 N HN 0.829 nan 8.380 nan 0.000 0.474 60 I N 0.319 120.739 120.570 -0.250 0.000 3.059 60 I HA 0.053 4.224 4.170 0.001 0.000 0.270 60 I C 0.672 176.771 176.117 -0.029 0.000 1.238 60 I CA 0.470 61.742 61.300 -0.047 0.000 1.478 60 I CB 0.096 38.123 38.000 0.045 0.000 1.097 60 I HN 0.179 nan 8.210 nan 0.000 0.455 61 D N 1.633 121.981 120.400 -0.086 0.000 2.123 61 D HA -0.132 4.509 4.640 0.001 0.000 0.200 61 D C 2.186 178.470 176.300 -0.026 0.000 0.976 61 D CA 1.395 55.394 54.000 -0.003 0.000 0.831 61 D CB -0.096 40.710 40.800 0.011 0.000 0.974 61 D HN 0.574 nan 8.370 nan 0.000 0.469 62 Q N -0.164 119.593 119.800 -0.073 0.000 2.302 62 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 62 Q C 0.041 176.032 176.000 -0.015 0.000 0.936 62 Q CA 0.493 56.272 55.803 -0.041 0.000 0.886 62 Q CB 0.467 29.173 28.738 -0.053 0.000 0.986 62 Q HN 0.123 nan 8.270 nan 0.000 0.487 63 N N 1.174 119.865 118.700 -0.015 0.000 2.841 63 N HA 0.139 4.879 4.740 0.001 0.000 0.257 63 N C -2.305 173.220 175.510 0.025 0.000 1.396 63 N CA -0.931 52.129 53.050 0.016 0.000 0.823 63 N CB 1.377 39.886 38.487 0.037 0.000 1.162 63 N HN 0.094 nan 8.380 nan 0.000 0.503 64 P HA -0.002 nan 4.420 nan 0.000 0.229 64 P C 1.381 178.688 177.300 0.010 0.000 1.160 64 P CA 0.641 63.753 63.100 0.020 0.000 0.777 64 P CB 0.422 32.131 31.700 0.015 0.000 0.814 65 G N 0.059 108.863 108.800 0.006 0.000 2.403 65 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 65 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 65 G C 1.426 176.309 174.900 -0.029 0.000 1.154 65 G CA 1.058 46.151 45.100 -0.010 0.000 0.784 65 G HN 0.192 nan 8.290 nan 0.000 0.538 66 T N 1.535 116.075 114.554 -0.023 0.000 2.896 66 T HA 0.168 4.518 4.350 0.001 0.000 0.263 66 T C 2.836 177.534 174.700 -0.003 0.000 1.050 66 T CA 1.106 63.168 62.100 -0.064 0.000 1.140 66 T CB -0.297 68.459 68.868 -0.186 0.000 0.877 66 T HN 0.343 nan 8.240 nan 0.000 0.457 67 A N 2.880 125.696 122.820 -0.006 0.000 1.859 67 A HA -0.117 4.203 4.320 0.001 0.000 0.218 67 A C 0.384 177.887 177.584 -0.135 0.000 1.209 67 A CA 1.755 53.698 52.037 -0.156 0.000 0.639 67 A CB -1.748 17.187 19.000 -0.107 0.000 0.835 67 A HN 0.412 nan 8.150 nan 0.000 0.450 68 P HA -0.106 nan 4.420 nan 0.000 0.220 68 P C 1.481 178.713 177.300 -0.114 0.000 1.148 68 P CA 2.291 65.340 63.100 -0.086 0.000 0.803 68 P CB -0.284 31.377 31.700 -0.064 0.000 0.782 69 K N -0.381 119.923 120.400 -0.161 0.000 2.147 69 K HA -0.154 4.167 4.320 0.001 0.000 0.205 69 K C 1.661 177.976 176.600 -0.474 0.000 1.049 69 K CA 1.442 57.534 56.287 -0.325 0.000 0.936 69 K CB -1.887 30.353 32.500 -0.434 0.000 0.722 69 K HN 0.291 nan 8.250 nan 0.000 0.446 70 Y N -0.476 119.786 120.300 -0.063 0.000 2.524 70 Y HA 0.371 4.921 4.550 0.001 0.000 0.266 70 Y C 1.652 177.506 175.900 -0.076 0.000 1.180 70 Y CA -0.247 57.832 58.100 -0.035 0.000 1.244 70 Y CB 0.276 38.750 38.460 0.024 0.000 1.125 70 Y HN 0.375 nan 8.280 nan 0.000 0.524 71 G N 1.150 109.941 108.800 -0.015 0.000 2.176 71 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 71 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 71 G C -0.112 174.757 174.900 -0.051 0.000 1.024 71 G CA -0.124 44.957 45.100 -0.032 0.000 0.755 71 G HN 0.341 nan 8.290 nan 0.000 0.507 72 I N 0.088 120.596 120.570 -0.102 0.000 2.352 72 I HA 0.365 4.536 4.170 0.001 0.000 0.290 72 I C 1.396 177.450 176.117 -0.106 0.000 1.036 72 I CA -0.625 60.581 61.300 -0.157 0.000 1.336 72 I CB 1.055 38.827 38.000 -0.380 0.000 1.407 72 I HN -0.036 nan 8.210 nan 0.000 0.497 73 R N 4.307 124.770 120.500 -0.061 0.000 2.476 73 R HA 0.412 4.753 4.340 0.001 0.000 0.276 73 R C 0.138 176.440 176.300 0.004 0.000 0.941 73 R CA -0.275 55.809 56.100 -0.027 0.000 1.088 73 R CB 1.144 31.433 30.300 -0.019 0.000 1.216 73 R HN 0.834 nan 8.270 nan 0.000 0.533 74 G N 0.609 109.414 108.800 0.007 0.000 2.576 74 G HA2 0.477 4.437 3.960 0.001 0.000 0.290 74 G HA3 0.477 4.437 3.960 0.001 0.000 0.290 74 G C -1.292 173.640 174.900 0.053 0.000 1.442 74 G CA -0.699 44.435 45.100 0.057 0.000 0.792 74 G HN 0.073 nan 8.290 nan 0.000 0.491 75 I N -1.718 118.906 120.570 0.090 0.000 2.828 75 I HA 0.759 4.929 4.170 0.001 0.000 0.302 75 I C -2.404 173.748 176.117 0.058 0.000 1.101 75 I CA -2.708 58.632 61.300 0.067 0.000 1.031 75 I CB 2.509 40.527 38.000 0.031 0.000 1.231 75 I HN 0.314 nan 8.210 nan 0.000 0.427 76 P HA 0.205 nan 4.420 nan 0.000 0.271 76 P C -0.731 176.610 177.300 0.068 0.000 1.216 76 P CA 0.177 63.313 63.100 0.059 0.000 0.771 76 P CB 0.841 32.561 31.700 0.034 0.000 0.864 77 T N 3.658 118.293 114.554 0.135 0.000 2.841 77 T HA 0.477 4.827 4.350 0.001 0.000 0.285 77 T C -0.076 174.767 174.700 0.238 0.000 0.991 77 T CA -0.491 61.698 62.100 0.148 0.000 0.966 77 T CB 0.699 69.636 68.868 0.114 0.000 0.962 77 T HN 0.196 nan 8.240 nan 0.000 0.438 78 L N 3.741 125.029 121.223 0.108 0.000 2.296 78 L HA 0.695 5.036 4.340 0.001 0.000 0.286 78 L C -0.925 176.016 176.870 0.118 0.000 1.023 78 L CA -1.091 53.808 54.840 0.098 0.000 0.812 78 L CB 1.399 43.442 42.059 -0.026 0.000 1.223 78 L HN 0.331 nan 8.230 nan 0.000 0.421 79 L N 4.265 125.627 121.223 0.232 0.000 2.372 79 L HA 0.494 4.834 4.340 0.001 0.000 0.274 79 L C -0.894 176.089 176.870 0.188 0.000 0.988 79 L CA -0.437 54.525 54.840 0.203 0.000 0.833 79 L CB 1.741 43.996 42.059 0.325 0.000 1.236 79 L HN 0.426 nan 8.230 nan 0.000 0.410 80 L N 5.297 126.597 121.223 0.129 0.000 2.319 80 L HA 0.486 4.827 4.340 0.001 0.000 0.280 80 L C -1.148 175.670 176.870 -0.087 0.000 1.099 80 L CA 0.692 55.601 54.840 0.115 0.000 0.828 80 L CB 0.175 42.322 42.059 0.147 0.000 1.150 80 L HN 0.444 nan 8.230 nan 0.000 0.442 81 F N 4.342 124.300 119.950 0.013 0.000 2.469 81 F HA 0.541 5.068 4.527 0.001 0.000 0.332 81 F C 0.015 175.801 175.800 -0.022 0.000 1.103 81 F CA -0.683 57.311 58.000 -0.009 0.000 0.979 81 F CB 1.650 40.621 39.000 -0.050 0.000 1.137 81 F HN 0.314 nan 8.300 nan 0.000 0.463 82 K N 2.984 123.469 120.400 0.141 0.000 2.376 82 K HA 0.310 4.630 4.320 0.001 0.000 0.257 82 K C -0.411 176.245 176.600 0.094 0.000 0.939 82 K CA -0.718 55.618 56.287 0.081 0.000 0.809 82 K CB 0.702 33.219 32.500 0.028 0.000 1.121 82 K HN 0.576 nan 8.250 nan 0.000 0.425 83 N N 3.217 121.955 118.700 0.063 0.000 2.718 83 N HA -0.248 4.492 4.740 0.001 0.000 0.268 83 N C 0.550 176.108 175.510 0.080 0.000 0.965 83 N CA 1.596 54.676 53.050 0.050 0.000 0.817 83 N CB -1.848 36.658 38.487 0.033 0.000 0.914 83 N HN 1.090 nan 8.380 nan 0.000 0.558 84 G N -2.304 106.563 108.800 0.112 0.000 2.148 84 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 84 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 84 G C -0.432 174.649 174.900 0.302 0.000 0.981 84 G CA 0.579 45.769 45.100 0.150 0.000 0.670 84 G HN 0.718 nan 8.290 nan 0.000 0.528 85 E N -0.401 119.984 120.200 0.308 0.000 2.238 85 E HA 0.499 4.849 4.350 0.001 0.000 0.267 85 E C 0.359 177.014 176.600 0.091 0.000 0.887 85 E CA -0.830 55.717 56.400 0.245 0.000 0.769 85 E CB 2.213 31.988 29.700 0.124 0.000 1.187 85 E HN 0.088 nan 8.360 nan 0.000 0.416 86 V N 2.527 122.363 119.914 -0.130 0.000 2.509 86 V HA -0.029 4.092 4.120 0.001 0.000 0.297 86 V C 1.095 177.071 176.094 -0.196 0.000 1.014 86 V CA 1.112 63.127 62.300 -0.476 0.000 1.127 86 V CB 0.695 32.331 31.823 -0.313 0.000 0.925 86 V HN 0.828 nan 8.190 nan 0.000 0.480 87 A N 4.323 127.027 122.820 -0.194 0.000 2.252 87 A HA 0.783 5.104 4.320 0.001 0.000 0.213 87 A C 0.807 178.362 177.584 -0.048 0.000 1.188 87 A CA 0.711 52.700 52.037 -0.079 0.000 0.863 87 A CB 0.285 19.249 19.000 -0.059 0.000 0.893 87 A HN 1.228 nan 8.150 nan 0.000 0.495 88 A N -1.766 121.034 122.820 -0.033 0.000 2.601 88 A HA 0.591 4.911 4.320 0.001 0.000 0.291 88 A C -0.242 177.374 177.584 0.054 0.000 1.075 88 A CA -0.361 51.707 52.037 0.051 0.000 0.671 88 A CB -0.192 18.903 19.000 0.158 0.000 1.277 88 A HN 0.077 nan 8.150 nan 0.000 0.417 89 T N 2.504 117.102 114.554 0.073 0.000 2.932 89 T HA 0.295 4.646 4.350 0.001 0.000 0.312 89 T C 0.513 175.222 174.700 0.016 0.000 1.071 89 T CA 0.328 62.449 62.100 0.034 0.000 1.128 89 T CB 0.029 68.915 68.868 0.029 0.000 0.984 89 T HN 0.683 nan 8.240 nan 0.000 0.549 90 K N 1.235 121.625 120.400 -0.016 0.000 2.518 90 K HA 0.314 4.635 4.320 0.001 0.000 0.276 90 K C -0.002 176.536 176.600 -0.104 0.000 0.974 90 K CA -0.674 55.589 56.287 -0.040 0.000 0.986 90 K CB 0.031 32.515 32.500 -0.027 0.000 0.901 90 K HN 0.383 nan 8.250 nan 0.000 0.497 91 V N -1.636 118.179 119.914 -0.166 0.000 3.074 91 V HA 0.744 4.865 4.120 0.001 0.000 0.314 91 V C 0.338 176.348 176.094 -0.139 0.000 1.117 91 V CA -0.536 61.623 62.300 -0.236 0.000 1.014 91 V CB 1.582 33.079 31.823 -0.544 0.000 1.057 91 V HN 0.921 nan 8.190 nan 0.000 0.438 92 G N 0.159 108.889 108.800 -0.117 0.000 2.630 92 G HA2 0.599 4.559 3.960 0.001 0.000 0.223 92 G HA3 0.599 4.559 3.960 0.001 0.000 0.223 92 G C 0.213 175.074 174.900 -0.065 0.000 1.434 92 G CA -0.430 44.633 45.100 -0.062 0.000 1.057 92 G HN 1.696 nan 8.290 nan 0.000 0.570 93 A N -0.134 122.663 122.820 -0.038 0.000 2.915 93 A HA 0.521 4.841 4.320 0.001 0.000 0.292 93 A C 0.012 177.571 177.584 -0.042 0.000 1.632 93 A CA -0.282 51.735 52.037 -0.034 0.000 1.337 93 A CB -0.781 18.210 19.000 -0.014 0.000 1.111 93 A HN 0.284 nan 8.150 nan 0.000 0.569 94 L N 1.550 122.735 121.223 -0.064 0.000 2.476 94 L HA 0.230 4.570 4.340 0.001 0.000 0.264 94 L C 1.386 178.236 176.870 -0.033 0.000 1.224 94 L CA 0.712 55.517 54.840 -0.058 0.000 0.821 94 L CB 0.685 42.691 42.059 -0.088 0.000 1.101 94 L HN 0.725 nan 8.230 nan 0.000 0.488 95 S N 0.868 116.557 115.700 -0.018 0.000 2.669 95 S HA 0.267 4.738 4.470 0.001 0.000 0.270 95 S C 1.000 175.601 174.600 0.001 0.000 1.225 95 S CA -0.482 57.714 58.200 -0.007 0.000 0.991 95 S CB 0.812 64.012 63.200 -0.000 0.000 0.987 95 S HN 0.600 nan 8.310 nan 0.000 0.552 96 K N 0.780 121.184 120.400 0.007 0.000 2.063 96 K HA -0.119 4.201 4.320 0.001 0.000 0.208 96 K C 2.069 178.690 176.600 0.034 0.000 1.048 96 K CA 1.654 57.952 56.287 0.019 0.000 0.928 96 K CB -1.303 31.210 32.500 0.022 0.000 0.713 96 K HN 0.831 nan 8.250 nan 0.000 0.442 97 G N 0.885 109.703 108.800 0.030 0.000 2.491 97 G HA2 -0.308 3.653 3.960 0.001 0.000 0.218 97 G HA3 -0.308 3.653 3.960 0.001 0.000 0.218 97 G C 1.349 176.275 174.900 0.043 0.000 1.180 97 G CA 0.971 46.093 45.100 0.037 0.000 0.774 97 G HN 0.466 nan 8.290 nan 0.000 0.562 98 Q N -0.632 119.187 119.800 0.032 0.000 2.119 98 Q HA 0.063 4.404 4.340 0.001 0.000 0.201 98 Q C 2.465 178.503 176.000 0.064 0.000 0.972 98 Q CA 0.672 56.498 55.803 0.038 0.000 0.847 98 Q CB -0.246 28.498 28.738 0.011 0.000 0.903 98 Q HN 0.365 nan 8.270 nan 0.000 0.433 99 L N 1.375 122.625 121.223 0.045 0.000 2.083 99 L HA -0.171 4.170 4.340 0.001 0.000 0.209 99 L C 1.790 178.702 176.870 0.069 0.000 1.083 99 L CA 1.833 56.712 54.840 0.065 0.000 0.752 99 L CB -0.290 41.775 42.059 0.010 0.000 0.899 99 L HN 0.021 nan 8.230 nan 0.000 0.433 100 K N -0.550 119.888 120.400 0.063 0.000 2.026 100 K HA -0.197 4.123 4.320 0.001 0.000 0.208 100 K C 1.954 178.613 176.600 0.099 0.000 1.048 100 K CA 1.856 58.205 56.287 0.103 0.000 0.929 100 K CB -0.137 32.454 32.500 0.152 0.000 0.713 100 K HN 0.414 nan 8.250 nan 0.000 0.439 101 E N 0.034 120.291 120.200 0.095 0.000 2.058 101 E HA -0.220 4.130 4.350 0.001 0.000 0.194 101 E C 1.794 178.452 176.600 0.097 0.000 0.997 101 E CA 1.467 57.919 56.400 0.087 0.000 0.801 101 E CB -0.191 29.559 29.700 0.083 0.000 0.746 101 E HN 0.286 nan 8.360 nan 0.000 0.450 102 F N 1.106 121.040 119.950 -0.027 0.000 2.134 102 F HA -0.170 4.357 4.527 0.001 0.000 0.299 102 F C 1.834 177.599 175.800 -0.057 0.000 1.097 102 F CA 1.202 59.178 58.000 -0.040 0.000 1.264 102 F CB 0.029 38.999 39.000 -0.050 0.000 1.001 102 F HN -0.084 nan 8.300 nan 0.000 0.479 103 L N 0.053 121.137 121.223 -0.232 0.000 2.056 103 L HA -0.183 4.157 4.340 0.001 0.000 0.207 103 L C 2.052 178.811 176.870 -0.185 0.000 1.078 103 L CA 1.284 55.897 54.840 -0.379 0.000 0.749 103 L CB -0.850 40.887 42.059 -0.536 0.000 0.901 103 L HN 0.053 nan 8.230 nan 0.000 0.433 104 D N 0.383 120.768 120.400 -0.025 0.000 2.178 104 D HA -0.151 4.489 4.640 0.001 0.000 0.201 104 D C 2.176 178.457 176.300 -0.031 0.000 0.980 104 D CA 1.424 55.447 54.000 0.039 0.000 0.842 104 D CB -0.018 40.829 40.800 0.078 0.000 0.948 104 D HN 0.315 nan 8.370 nan 0.000 0.472 105 A N 0.237 123.010 122.820 -0.078 0.000 2.016 105 A HA -0.074 4.247 4.320 0.001 0.000 0.217 105 A C 1.908 179.417 177.584 -0.125 0.000 1.162 105 A CA 0.958 52.948 52.037 -0.079 0.000 0.662 105 A CB -0.015 18.953 19.000 -0.053 0.000 0.812 105 A HN 0.114 nan 8.150 nan 0.000 0.450 106 N N -0.757 117.807 118.700 -0.225 0.000 2.407 106 N HA 0.173 4.914 4.740 0.001 0.000 0.182 106 N C 1.480 176.890 175.510 -0.166 0.000 1.079 106 N CA 0.305 53.211 53.050 -0.239 0.000 0.882 106 N CB 0.165 38.388 38.487 -0.440 0.000 1.106 106 N HN 0.386 nan 8.380 nan 0.000 0.461 107 L N 0.453 121.591 121.223 -0.141 0.000 2.240 107 L HA 0.169 4.509 4.340 0.001 0.000 0.211 107 L C 1.022 177.873 176.870 -0.032 0.000 1.106 107 L CA 0.432 55.233 54.840 -0.065 0.000 0.793 107 L CB -0.072 41.982 42.059 -0.009 0.000 0.927 107 L HN 0.024 nan 8.230 nan 0.000 0.446 108 A N 0.000 122.802 122.820 -0.030 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 108 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486