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 1fb0_1_B DATA FIRST_RESID 9 DATA SEQUENCE VQDVNDSSWK EFVLESEVPV MVDFWAPWCG PCKLIAPVID ELAKEYSGKI DATA SEQUENCE AVYKLNTDEA PGIATQYNIR SIPTVLFFKN GERKESIIGA VPKSTLTDSI DATA SEQUENCE EKYL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.068 176.094 -0.044 0.000 1.182 9 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 9 V CB 0.000 31.754 31.823 -0.114 0.000 1.184 10 Q N 1.896 121.679 119.800 -0.028 0.000 2.314 10 Q HA 0.339 4.678 4.340 -0.002 0.000 0.258 10 Q C -0.626 175.523 176.000 0.249 0.000 0.954 10 Q CA -0.298 55.572 55.803 0.112 0.000 0.890 10 Q CB 1.047 29.872 28.738 0.145 0.000 1.210 10 Q HN 0.768 nan 8.270 nan 0.000 0.410 11 D N 1.186 121.725 120.400 0.231 0.000 2.339 11 D HA 0.346 4.985 4.640 -0.002 0.000 0.245 11 D C -0.974 175.483 176.300 0.263 0.000 1.115 11 D CA -0.120 54.022 54.000 0.236 0.000 0.917 11 D CB 1.379 42.292 40.800 0.188 0.000 1.192 11 D HN 0.194 nan 8.370 nan 0.000 0.428 12 V N 1.174 121.196 119.914 0.181 0.000 2.971 12 V HA 0.646 4.764 4.120 -0.002 0.000 0.309 12 V C -1.428 174.702 176.094 0.060 0.000 1.130 12 V CA -0.467 61.883 62.300 0.084 0.000 0.964 12 V CB 1.913 33.742 31.823 0.011 0.000 1.029 12 V HN 0.903 nan 8.190 nan 0.000 0.427 13 N N 2.103 120.808 118.700 0.009 0.000 3.479 13 N HA 0.493 5.232 4.740 -0.002 0.000 0.336 13 N C 0.082 175.602 175.510 0.017 0.000 1.623 13 N CA -0.339 52.714 53.050 0.005 0.000 0.759 13 N CB 0.353 38.825 38.487 -0.026 0.000 2.016 13 N HN 0.323 nan 8.380 nan 0.000 0.637 14 D N -0.571 119.812 120.400 -0.028 0.000 2.178 14 D HA -0.053 4.585 4.640 -0.002 0.000 0.201 14 D C 1.105 177.394 176.300 -0.018 0.000 0.980 14 D CA 1.402 55.381 54.000 -0.036 0.000 0.842 14 D CB -0.249 40.518 40.800 -0.054 0.000 0.948 14 D HN 0.469 nan 8.370 nan 0.000 0.472 15 S N -0.421 115.247 115.700 -0.054 0.000 2.421 15 S HA -0.050 4.419 4.470 -0.002 0.000 0.224 15 S C 1.893 176.399 174.600 -0.156 0.000 1.035 15 S CA 0.803 58.953 58.200 -0.084 0.000 0.953 15 S CB 0.124 63.269 63.200 -0.092 0.000 0.810 15 S HN 0.334 nan 8.310 nan 0.000 0.497 16 S N 0.303 115.841 115.700 -0.271 0.000 2.556 16 S HA 0.095 4.564 4.470 -0.002 0.000 0.216 16 S C 1.251 175.560 174.600 -0.485 0.000 0.970 16 S CA -0.586 57.251 58.200 -0.605 0.000 0.912 16 S CB -0.458 62.038 63.200 -1.174 0.000 0.790 16 S HN 0.691 nan 8.310 nan 0.000 0.504 17 W N 3.159 124.249 121.300 -0.351 0.000 2.311 17 W HA -0.215 4.444 4.660 -0.002 0.000 0.326 17 W C 1.985 178.374 176.519 -0.216 0.000 1.239 17 W CA 1.968 59.157 57.345 -0.260 0.000 1.258 17 W CB -0.580 28.791 29.460 -0.148 0.000 1.165 17 W HN 0.403 nan 8.180 nan 0.000 0.466 18 K N 0.481 120.891 120.400 0.017 0.000 2.059 18 K HA -0.316 4.003 4.320 -0.002 0.000 0.212 18 K C 2.194 178.705 176.600 -0.147 0.000 1.050 18 K CA 2.375 58.632 56.287 -0.050 0.000 0.927 18 K CB -0.609 31.916 32.500 0.041 0.000 0.714 18 K HN 0.254 nan 8.250 nan 0.000 0.447 19 E N -0.887 119.234 120.200 -0.131 0.000 2.046 19 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 19 E C 1.842 178.477 176.600 0.058 0.000 0.982 19 E CA 0.949 57.325 56.400 -0.040 0.000 0.800 19 E CB -0.033 29.658 29.700 -0.015 0.000 0.756 19 E HN 0.244 nan 8.360 nan 0.000 0.449 20 F N 0.247 119.976 119.950 -0.369 0.000 2.187 20 F HA -0.051 4.475 4.527 -0.002 0.000 0.295 20 F C 2.179 177.610 175.800 -0.615 0.000 1.091 20 F CA 0.557 58.233 58.000 -0.540 0.000 1.308 20 F CB -0.668 37.795 39.000 -0.894 0.000 1.030 20 F HN -0.014 nan 8.300 nan 0.000 0.487 21 V N -0.397 119.156 119.914 -0.602 0.000 2.391 21 V HA -0.098 4.021 4.120 -0.002 0.000 0.237 21 V C 2.332 178.077 176.094 -0.581 0.000 1.046 21 V CA 0.813 62.629 62.300 -0.806 0.000 1.053 21 V CB -0.785 29.990 31.823 -1.746 0.000 0.704 21 V HN 0.122 nan 8.190 nan 0.000 0.475 22 L N -0.000 120.887 121.223 -0.560 0.000 2.201 22 L HA -0.048 4.291 4.340 -0.002 0.000 0.212 22 L C 2.043 178.842 176.870 -0.117 0.000 1.105 22 L CA 1.404 56.081 54.840 -0.270 0.000 0.775 22 L CB -0.396 41.578 42.059 -0.142 0.000 0.913 22 L HN 0.433 nan 8.230 nan 0.000 0.440 23 E N -0.805 119.328 120.200 -0.111 0.000 2.481 23 E HA 0.052 4.401 4.350 -0.002 0.000 0.198 23 E C 0.643 177.225 176.600 -0.029 0.000 1.027 23 E CA -0.251 56.122 56.400 -0.044 0.000 0.900 23 E CB 0.614 30.300 29.700 -0.024 0.000 0.993 23 E HN 0.135 nan 8.360 nan 0.000 0.482 24 S N 1.015 116.686 115.700 -0.048 0.000 2.558 24 S HA -0.051 4.418 4.470 -0.002 0.000 0.288 24 S C 1.038 175.641 174.600 0.005 0.000 1.318 24 S CA 0.032 58.223 58.200 -0.016 0.000 1.056 24 S CB 0.732 63.927 63.200 -0.008 0.000 0.853 24 S HN 0.192 nan 8.310 nan 0.000 0.505 25 E N 1.522 121.728 120.200 0.010 0.000 2.285 25 E HA 0.022 4.370 4.350 -0.002 0.000 0.194 25 E C 0.577 177.193 176.600 0.026 0.000 0.997 25 E CA 0.542 56.952 56.400 0.017 0.000 0.845 25 E CB 0.279 29.987 29.700 0.013 0.000 0.782 25 E HN 0.625 nan 8.360 nan 0.000 0.491 26 V N -1.724 118.206 119.914 0.028 0.000 3.019 26 V HA 0.492 4.611 4.120 -0.002 0.000 0.317 26 V C -2.783 173.341 176.094 0.049 0.000 1.094 26 V CA -3.035 59.288 62.300 0.038 0.000 1.000 26 V CB 1.404 33.246 31.823 0.031 0.000 1.060 26 V HN -0.218 nan 8.190 nan 0.000 0.443 27 P HA 0.224 nan 4.420 nan 0.000 0.266 27 P C -0.829 176.515 177.300 0.073 0.000 1.193 27 P CA 0.240 63.384 63.100 0.073 0.000 0.770 27 P CB 0.525 32.284 31.700 0.098 0.000 0.836 28 V N 3.911 123.882 119.914 0.095 0.000 2.604 28 V HA 0.487 4.606 4.120 -0.002 0.000 0.305 28 V C -0.078 176.056 176.094 0.067 0.000 1.043 28 V CA -0.582 61.771 62.300 0.089 0.000 0.888 28 V CB 1.782 33.655 31.823 0.084 0.000 0.995 28 V HN 0.544 nan 8.190 nan 0.000 0.429 29 M N 5.171 124.748 119.600 -0.040 0.000 2.167 29 M HA 0.692 5.171 4.480 -0.002 0.000 0.333 29 M C -1.841 174.395 176.300 -0.107 0.000 1.030 29 M CA -0.436 54.709 55.300 -0.258 0.000 0.963 29 M CB 1.572 33.972 32.600 -0.334 0.000 1.589 29 M HN 0.474 nan 8.290 nan 0.000 0.431 30 V N 4.210 124.101 119.914 -0.038 0.000 2.409 30 V HA 0.317 4.435 4.120 -0.002 0.000 0.291 30 V C -0.858 175.319 176.094 0.137 0.000 1.020 30 V CA -0.618 61.743 62.300 0.102 0.000 0.848 30 V CB 1.783 33.761 31.823 0.259 0.000 0.990 30 V HN 0.814 nan 8.190 nan 0.000 0.430 31 D N 3.747 124.195 120.400 0.079 0.000 2.274 31 D HA 0.427 5.066 4.640 -0.002 0.000 0.239 31 D C -0.953 175.461 176.300 0.189 0.000 1.104 31 D CA -0.103 53.983 54.000 0.144 0.000 0.840 31 D CB 0.704 41.537 40.800 0.055 0.000 1.100 31 D HN 0.236 nan 8.370 nan 0.000 0.477 32 F N 5.273 125.324 119.950 0.169 0.000 2.405 32 F HA 0.459 4.984 4.527 -0.002 0.000 0.355 32 F C 0.094 176.010 175.800 0.194 0.000 1.121 32 F CA -0.562 57.536 58.000 0.165 0.000 1.112 32 F CB 0.654 39.703 39.000 0.082 0.000 1.126 32 F HN 0.356 nan 8.300 nan 0.000 0.481 33 W N 2.126 123.445 121.300 0.032 0.000 3.098 33 W HA 0.908 5.567 4.660 -0.002 0.000 0.367 33 W C -1.983 174.430 176.519 -0.177 0.000 1.163 33 W CA -1.891 55.404 57.345 -0.083 0.000 1.113 33 W CB 1.311 30.717 29.460 -0.089 0.000 1.501 33 W HN 0.695 nan 8.180 nan 0.000 0.598 34 A N 0.531 123.082 122.820 -0.449 0.000 2.577 34 A HA 0.565 4.884 4.320 -0.002 0.000 0.297 34 A C -2.464 174.813 177.584 -0.512 0.000 1.060 34 A CA -0.969 50.534 52.037 -0.890 0.000 0.697 34 A CB 1.264 19.537 19.000 -1.212 0.000 1.281 34 A HN 0.214 nan 8.150 nan 0.000 0.402 35 P HA -0.136 nan 4.420 nan 0.000 0.218 35 P C 1.309 178.647 177.300 0.063 0.000 1.148 35 P CA 1.869 65.007 63.100 0.063 0.000 0.822 35 P CB 0.016 31.775 31.700 0.099 0.000 0.784 36 W N -2.316 119.019 121.300 0.059 0.000 2.770 36 W HA 0.192 4.851 4.660 -0.002 0.000 0.256 36 W C 0.141 176.700 176.519 0.067 0.000 1.291 36 W CA -0.349 57.027 57.345 0.052 0.000 1.396 36 W CB -1.514 27.959 29.460 0.020 0.000 1.114 36 W HN -0.142 nan 8.180 nan 0.000 0.637 37 C N 4.043 123.129 119.300 -0.357 0.000 2.624 37 C HA 0.436 4.895 4.460 -0.002 0.000 0.397 37 C C 2.277 177.256 174.990 -0.019 0.000 1.331 37 C CA 0.820 59.705 59.018 -0.222 0.000 1.716 37 C CB -0.160 27.282 27.740 -0.498 0.000 2.452 37 C HN 0.511 nan 8.230 nan 0.000 0.586 38 G N 6.566 115.404 108.800 0.064 0.000 2.453 38 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.215 38 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.215 38 G C -0.568 174.354 174.900 0.037 0.000 1.201 38 G CA 0.884 46.020 45.100 0.061 0.000 0.784 38 G HN 0.658 nan 8.290 nan 0.000 0.545 39 P HA -0.005 nan 4.420 nan 0.000 0.223 39 P C 1.556 178.865 177.300 0.017 0.000 1.144 39 P CA 0.601 63.716 63.100 0.025 0.000 0.783 39 P CB -0.105 31.613 31.700 0.030 0.000 0.771 40 C N -1.205 118.105 119.300 0.015 0.000 2.446 40 C HA -0.018 4.441 4.460 -0.002 0.000 0.279 40 C C 2.408 177.388 174.990 -0.016 0.000 1.366 40 C CA 0.688 59.719 59.018 0.022 0.000 1.763 40 C CB -1.182 26.610 27.740 0.085 0.000 1.929 40 C HN 0.194 nan 8.230 nan 0.000 0.509 41 K N 0.655 121.052 120.400 -0.005 0.000 2.097 41 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 41 K C 1.610 178.187 176.600 -0.038 0.000 1.049 41 K CA 1.063 57.334 56.287 -0.026 0.000 0.933 41 K CB -0.355 32.146 32.500 0.002 0.000 0.717 41 K HN 0.219 nan 8.250 nan 0.000 0.442 42 L N -0.006 121.205 121.223 -0.020 0.000 2.341 42 L HA 0.145 4.484 4.340 -0.002 0.000 0.214 42 L C 1.743 178.598 176.870 -0.025 0.000 1.115 42 L CA 1.085 55.914 54.840 -0.019 0.000 0.820 42 L CB -0.120 41.938 42.059 -0.003 0.000 0.944 42 L HN 0.166 nan 8.230 nan 0.000 0.452 43 I N -1.323 119.230 120.570 -0.028 0.000 3.226 43 I HA -0.059 4.110 4.170 -0.002 0.000 0.277 43 I C 2.263 178.343 176.117 -0.062 0.000 1.243 43 I CA 0.600 61.883 61.300 -0.028 0.000 1.459 43 I CB 0.100 38.095 38.000 -0.008 0.000 1.093 43 I HN 0.176 nan 8.210 nan 0.000 0.453 44 A N 2.185 124.942 122.820 -0.105 0.000 1.892 44 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 44 A C -0.206 177.301 177.584 -0.127 0.000 1.188 44 A CA 1.815 53.749 52.037 -0.170 0.000 0.631 44 A CB -2.022 16.828 19.000 -0.249 0.000 0.822 44 A HN 0.337 nan 8.150 nan 0.000 0.447 45 P HA -0.065 nan 4.420 nan 0.000 0.220 45 P C 1.452 178.722 177.300 -0.049 0.000 1.148 45 P CA 0.986 64.044 63.100 -0.069 0.000 0.803 45 P CB -0.054 31.615 31.700 -0.053 0.000 0.782 46 V N -0.293 119.597 119.914 -0.039 0.000 2.379 46 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 46 V C 2.271 178.357 176.094 -0.015 0.000 1.044 46 V CA 1.396 63.687 62.300 -0.015 0.000 1.036 46 V CB -0.985 30.837 31.823 -0.002 0.000 0.664 46 V HN 0.047 nan 8.190 nan 0.000 0.453 47 I N 0.456 121.002 120.570 -0.041 0.000 2.226 47 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 47 I C 2.290 178.376 176.117 -0.051 0.000 1.100 47 I CA 1.659 62.930 61.300 -0.049 0.000 1.374 47 I CB -1.342 36.606 38.000 -0.088 0.000 1.057 47 I HN 0.328 nan 8.210 nan 0.000 0.413 48 D N 0.612 120.971 120.400 -0.068 0.000 2.117 48 D HA -0.214 4.425 4.640 -0.002 0.000 0.197 48 D C 2.128 178.405 176.300 -0.038 0.000 0.987 48 D CA 1.118 55.079 54.000 -0.065 0.000 0.829 48 D CB -0.194 40.562 40.800 -0.073 0.000 0.961 48 D HN 0.434 nan 8.370 nan 0.000 0.460 49 E N 0.019 120.204 120.200 -0.024 0.000 2.118 49 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 49 E C 2.146 178.759 176.600 0.022 0.000 0.992 49 E CA 0.619 57.014 56.400 -0.009 0.000 0.804 49 E CB -0.007 29.692 29.700 -0.003 0.000 0.741 49 E HN 0.237 nan 8.360 nan 0.000 0.458 50 L N -0.107 121.151 121.223 0.059 0.000 2.131 50 L HA -0.025 4.313 4.340 -0.002 0.000 0.206 50 L C 2.594 179.564 176.870 0.167 0.000 1.087 50 L CA 0.706 55.646 54.840 0.167 0.000 0.767 50 L CB -0.357 41.798 42.059 0.160 0.000 0.917 50 L HN 0.163 nan 8.230 nan 0.000 0.441 51 A N 0.548 123.398 122.820 0.049 0.000 1.908 51 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 51 A C 2.338 179.925 177.584 0.004 0.000 1.181 51 A CA 1.784 53.824 52.037 0.004 0.000 0.627 51 A CB -0.336 18.623 19.000 -0.069 0.000 0.818 51 A HN 0.315 nan 8.150 nan 0.000 0.445 52 K N -0.730 119.660 120.400 -0.017 0.000 2.025 52 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 52 K C 2.177 178.738 176.600 -0.066 0.000 1.049 52 K CA 1.438 57.700 56.287 -0.041 0.000 0.933 52 K CB -0.182 32.290 32.500 -0.047 0.000 0.714 52 K HN 0.664 nan 8.250 nan 0.000 0.438 53 E N 0.185 120.328 120.200 -0.095 0.000 2.085 53 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 53 E C 0.561 176.920 176.600 -0.402 0.000 0.994 53 E CA 1.266 57.499 56.400 -0.278 0.000 0.801 53 E CB 0.102 29.565 29.700 -0.395 0.000 0.743 53 E HN 0.362 nan 8.360 nan 0.000 0.453 54 Y N 0.327 120.618 120.300 -0.015 0.000 2.683 54 Y HA 0.222 4.770 4.550 -0.002 0.000 0.297 54 Y C 0.423 176.308 175.900 -0.025 0.000 1.147 54 Y CA -0.408 57.686 58.100 -0.009 0.000 1.274 54 Y CB 0.505 38.971 38.460 0.011 0.000 1.143 54 Y HN -0.149 nan 8.280 nan 0.000 0.527 55 S N 0.513 116.235 115.700 0.036 0.000 2.575 55 S HA 0.278 4.747 4.470 -0.002 0.000 0.295 55 S C 1.448 176.054 174.600 0.011 0.000 1.267 55 S CA 1.242 59.443 58.200 0.002 0.000 1.074 55 S CB 0.025 63.207 63.200 -0.031 0.000 0.829 55 S HN 0.975 nan 8.310 nan 0.000 0.497 56 G N 4.978 113.780 108.800 0.002 0.000 2.336 56 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.233 56 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.233 56 G C 0.969 175.888 174.900 0.031 0.000 1.053 56 G CA 0.625 45.729 45.100 0.006 0.000 0.625 56 G HN 0.665 nan 8.290 nan 0.000 0.511 57 K N 0.233 120.676 120.400 0.070 0.000 2.211 57 K HA 0.390 4.709 4.320 -0.002 0.000 0.201 57 K C 1.259 177.906 176.600 0.077 0.000 1.052 57 K CA 1.286 57.630 56.287 0.094 0.000 0.973 57 K CB 0.268 32.868 32.500 0.168 0.000 0.766 57 K HN 0.779 nan 8.250 nan 0.000 0.466 58 I N -3.661 116.949 120.570 0.066 0.000 2.994 58 I HA 0.549 4.718 4.170 -0.002 0.000 0.306 58 I C -1.601 174.499 176.117 -0.029 0.000 1.195 58 I CA -1.388 59.931 61.300 0.031 0.000 1.001 58 I CB 2.236 40.255 38.000 0.032 0.000 1.244 58 I HN -0.278 nan 8.210 nan 0.000 0.437 59 A N 4.120 126.903 122.820 -0.062 0.000 2.305 59 A HA 0.800 5.119 4.320 -0.002 0.000 0.322 59 A C -0.720 176.678 177.584 -0.310 0.000 1.187 59 A CA -0.598 51.315 52.037 -0.208 0.000 0.825 59 A CB 1.341 20.281 19.000 -0.101 0.000 1.164 59 A HN 0.574 nan 8.150 nan 0.000 0.498 60 V N 3.032 122.626 119.914 -0.533 0.000 2.487 60 V HA 0.538 4.656 4.120 -0.002 0.000 0.298 60 V C -1.138 174.555 176.094 -0.669 0.000 1.028 60 V CA -0.300 61.745 62.300 -0.425 0.000 0.860 60 V CB 0.772 32.455 31.823 -0.233 0.000 0.991 60 V HN 0.828 nan 8.190 nan 0.000 0.427 61 Y N 2.728 122.984 120.300 -0.073 0.000 2.605 61 Y HA 0.704 5.253 4.550 -0.002 0.000 0.343 61 Y C 0.066 175.947 175.900 -0.031 0.000 1.036 61 Y CA -1.291 56.783 58.100 -0.044 0.000 1.065 61 Y CB 2.095 40.533 38.460 -0.036 0.000 1.288 61 Y HN 0.620 nan 8.280 nan 0.000 0.481 62 K N 1.473 121.983 120.400 0.183 0.000 2.371 62 K HA 0.792 5.111 4.320 -0.002 0.000 0.251 62 K C -2.015 174.710 176.600 0.209 0.000 0.934 62 K CA -0.836 55.550 56.287 0.164 0.000 0.798 62 K CB 2.700 35.259 32.500 0.099 0.000 1.204 62 K HN 0.707 nan 8.250 nan 0.000 0.427 63 L N 2.648 123.926 121.223 0.092 0.000 2.349 63 L HA 0.384 4.723 4.340 -0.002 0.000 0.278 63 L C -1.156 175.589 176.870 -0.208 0.000 0.996 63 L CA -0.769 54.012 54.840 -0.099 0.000 0.825 63 L CB 1.668 43.448 42.059 -0.464 0.000 1.243 63 L HN 0.795 nan 8.230 nan 0.000 0.412 64 N N 2.417 120.937 118.700 -0.301 0.000 2.401 64 N HA 0.033 4.772 4.740 -0.002 0.000 0.255 64 N C 1.074 176.364 175.510 -0.367 0.000 1.110 64 N CA 0.393 53.015 53.050 -0.713 0.000 0.949 64 N CB 1.522 39.636 38.487 -0.621 0.000 1.110 64 N HN 0.792 nan 8.380 nan 0.000 0.490 65 T N 0.121 114.496 114.554 -0.298 0.000 2.977 65 T HA -0.095 4.254 4.350 -0.002 0.000 0.271 65 T C 0.828 175.507 174.700 -0.036 0.000 1.105 65 T CA 0.942 63.001 62.100 -0.069 0.000 1.116 65 T CB 0.118 69.013 68.868 0.045 0.000 0.878 65 T HN 0.341 nan 8.240 nan 0.000 0.509 66 D N 1.171 121.522 120.400 -0.083 0.000 2.194 66 D HA -0.010 4.629 4.640 -0.002 0.000 0.204 66 D C 2.275 178.549 176.300 -0.043 0.000 0.964 66 D CA 0.723 54.719 54.000 -0.006 0.000 0.846 66 D CB -0.056 40.759 40.800 0.024 0.000 0.962 66 D HN 0.450 nan 8.370 nan 0.000 0.490 67 E N 0.176 120.321 120.200 -0.092 0.000 2.230 67 E HA 0.093 4.441 4.350 -0.002 0.000 0.192 67 E C 0.533 177.100 176.600 -0.055 0.000 0.987 67 E CA 0.273 56.633 56.400 -0.067 0.000 0.841 67 E CB 0.472 30.127 29.700 -0.075 0.000 0.783 67 E HN 0.070 nan 8.360 nan 0.000 0.481 68 A N 2.153 124.935 122.820 -0.063 0.000 3.258 68 A HA 0.284 4.603 4.320 -0.002 0.000 0.318 68 A C -1.833 175.727 177.584 -0.041 0.000 0.990 68 A CA -1.014 50.989 52.037 -0.057 0.000 0.885 68 A CB 0.548 19.505 19.000 -0.072 0.000 1.090 68 A HN -0.119 nan 8.150 nan 0.000 0.479 69 P HA -0.146 nan 4.420 nan 0.000 0.220 69 P C 1.652 178.934 177.300 -0.030 0.000 1.148 69 P CA 1.868 64.960 63.100 -0.013 0.000 0.803 69 P CB 0.157 31.849 31.700 -0.013 0.000 0.782 70 G N 1.152 109.920 108.800 -0.053 0.000 2.459 70 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.217 70 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.217 70 G C 1.571 176.406 174.900 -0.108 0.000 1.183 70 G CA 0.611 45.664 45.100 -0.078 0.000 0.776 70 G HN 0.117 nan 8.290 nan 0.000 0.552 71 I N 2.054 122.536 120.570 -0.146 0.000 2.208 71 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 71 I C 3.268 179.388 176.117 0.005 0.000 1.097 71 I CA 1.211 62.379 61.300 -0.219 0.000 1.363 71 I CB -1.407 36.315 38.000 -0.464 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.413 72 A N 0.382 123.240 122.820 0.062 0.000 1.933 72 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 72 A C 2.441 180.042 177.584 0.028 0.000 1.175 72 A CA 2.379 54.484 52.037 0.113 0.000 0.628 72 A CB -0.993 18.073 19.000 0.110 0.000 0.814 72 A HN 0.425 nan 8.150 nan 0.000 0.444 73 T N -0.723 113.822 114.554 -0.015 0.000 2.812 73 T HA -0.141 4.208 4.350 -0.002 0.000 0.264 73 T C 2.073 176.720 174.700 -0.088 0.000 1.042 73 T CA 1.425 63.498 62.100 -0.044 0.000 1.140 73 T CB -0.222 68.615 68.868 -0.051 0.000 0.870 73 T HN 0.655 nan 8.240 nan 0.000 0.445 74 Q N -0.083 119.628 119.800 -0.149 0.000 2.096 74 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 74 Q C 0.825 176.567 176.000 -0.429 0.000 0.982 74 Q CA 1.588 57.200 55.803 -0.319 0.000 0.850 74 Q CB -0.113 28.345 28.738 -0.467 0.000 0.901 74 Q HN 0.641 nan 8.270 nan 0.000 0.422 75 Y N -0.051 120.207 120.300 -0.071 0.000 2.571 75 Y HA 0.199 4.747 4.550 -0.002 0.000 0.275 75 Y C 0.021 175.868 175.900 -0.088 0.000 1.179 75 Y CA -0.044 58.029 58.100 -0.046 0.000 1.242 75 Y CB 0.045 38.497 38.460 -0.013 0.000 1.126 75 Y HN 0.213 nan 8.280 nan 0.000 0.524 76 N N 1.205 119.905 118.700 -0.000 0.000 2.688 76 N HA -0.184 4.554 4.740 -0.002 0.000 0.258 76 N C -1.206 174.280 175.510 -0.040 0.000 1.016 76 N CA 0.137 53.176 53.050 -0.019 0.000 0.747 76 N CB -0.884 37.594 38.487 -0.015 0.000 0.895 76 N HN 0.139 nan 8.380 nan 0.000 0.543 77 I N 1.530 122.060 120.570 -0.067 0.000 2.293 77 I HA 0.055 4.223 4.170 -0.002 0.000 0.299 77 I C 1.570 177.667 176.117 -0.034 0.000 1.153 77 I CA 0.324 61.550 61.300 -0.125 0.000 1.302 77 I CB 0.303 38.166 38.000 -0.227 0.000 1.460 77 I HN 0.349 nan 8.210 nan 0.000 0.552 78 R N 2.942 123.431 120.500 -0.018 0.000 2.300 78 R HA 0.099 4.438 4.340 -0.002 0.000 0.199 78 R C 0.199 176.527 176.300 0.048 0.000 0.920 78 R CA 0.205 56.316 56.100 0.018 0.000 1.046 78 R CB 0.338 30.645 30.300 0.012 0.000 0.984 78 R HN 0.682 nan 8.270 nan 0.000 0.493 79 S N 0.384 116.105 115.700 0.036 0.000 2.533 79 S HA 0.549 5.017 4.470 -0.002 0.000 0.271 79 S C -0.475 174.152 174.600 0.045 0.000 1.143 79 S CA -1.132 57.106 58.200 0.063 0.000 0.891 79 S CB 1.696 64.928 63.200 0.053 0.000 1.105 79 S HN 0.239 nan 8.310 nan 0.000 0.468 80 I N -0.919 119.682 120.570 0.052 0.000 2.740 80 I HA 0.765 4.934 4.170 -0.002 0.000 0.303 80 I C -2.714 173.414 176.117 0.019 0.000 1.044 80 I CA -2.813 58.504 61.300 0.029 0.000 1.064 80 I CB 2.012 39.998 38.000 -0.023 0.000 1.249 80 I HN 0.434 nan 8.210 nan 0.000 0.433 81 P HA 0.269 nan 4.420 nan 0.000 0.274 81 P C -0.672 176.675 177.300 0.078 0.000 1.237 81 P CA 0.028 63.176 63.100 0.079 0.000 0.793 81 P CB 1.136 32.883 31.700 0.080 0.000 0.977 82 T N 0.314 114.940 114.554 0.119 0.000 3.032 82 T HA 0.339 4.688 4.350 -0.002 0.000 0.312 82 T C -0.949 173.839 174.700 0.147 0.000 1.078 82 T CA -0.360 61.777 62.100 0.062 0.000 1.028 82 T CB 1.261 70.082 68.868 -0.078 0.000 1.091 82 T HN 0.104 nan 8.240 nan 0.000 0.457 83 V N 4.374 124.336 119.914 0.081 0.000 2.444 83 V HA 0.563 4.681 4.120 -0.002 0.000 0.294 83 V C -0.906 175.169 176.094 -0.031 0.000 1.022 83 V CA -0.762 61.567 62.300 0.050 0.000 0.850 83 V CB 1.530 33.331 31.823 -0.037 0.000 0.992 83 V HN 0.621 nan 8.190 nan 0.000 0.426 84 L N 5.059 126.281 121.223 -0.001 0.000 2.325 84 L HA 0.643 4.982 4.340 -0.002 0.000 0.278 84 L C -0.667 176.030 176.870 -0.290 0.000 1.023 84 L CA -0.063 54.731 54.840 -0.076 0.000 0.811 84 L CB 1.495 43.623 42.059 0.116 0.000 1.249 84 L HN 0.421 nan 8.230 nan 0.000 0.431 85 F N 2.788 122.581 119.950 -0.261 0.000 2.458 85 F HA 0.584 5.110 4.527 -0.002 0.000 0.336 85 F C -0.418 175.054 175.800 -0.547 0.000 1.114 85 F CA -0.292 57.524 58.000 -0.306 0.000 0.987 85 F CB 1.292 40.054 39.000 -0.396 0.000 1.130 85 F HN 0.144 nan 8.300 nan 0.000 0.458 86 F N 2.182 122.109 119.950 -0.038 0.000 2.551 86 F HA 0.559 5.085 4.527 -0.002 0.000 0.316 86 F C -0.397 175.347 175.800 -0.092 0.000 1.089 86 F CA -1.020 56.941 58.000 -0.065 0.000 0.915 86 F CB 2.322 41.277 39.000 -0.075 0.000 1.186 86 F HN 0.206 nan 8.300 nan 0.000 0.456 87 K N 2.476 122.944 120.400 0.115 0.000 2.565 87 K HA 0.301 4.619 4.320 -0.002 0.000 0.249 87 K C -0.884 175.779 176.600 0.105 0.000 0.958 87 K CA -0.567 55.765 56.287 0.075 0.000 0.806 87 K CB 0.826 33.346 32.500 0.034 0.000 1.194 87 K HN 0.694 nan 8.250 nan 0.000 0.434 88 N N 2.907 121.660 118.700 0.088 0.000 2.705 88 N HA -0.212 4.527 4.740 -0.002 0.000 0.255 88 N C 0.513 176.080 175.510 0.095 0.000 1.008 88 N CA 1.650 54.745 53.050 0.076 0.000 0.742 88 N CB -1.261 37.267 38.487 0.069 0.000 0.906 88 N HN 1.119 nan 8.380 nan 0.000 0.541 89 G N -1.061 107.804 108.800 0.107 0.000 2.189 89 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.267 89 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.267 89 G C -0.217 174.837 174.900 0.258 0.000 0.975 89 G CA 0.833 46.014 45.100 0.136 0.000 0.644 89 G HN 0.616 nan 8.290 nan 0.000 0.537 90 E N -0.127 120.233 120.200 0.267 0.000 2.171 90 E HA 0.424 4.773 4.350 -0.002 0.000 0.271 90 E C 0.242 176.965 176.600 0.204 0.000 0.916 90 E CA -0.969 55.580 56.400 0.248 0.000 0.774 90 E CB 1.492 31.274 29.700 0.137 0.000 1.128 90 E HN 0.289 nan 8.360 nan 0.000 0.403 91 R N 3.257 123.823 120.500 0.111 0.000 2.345 91 R HA 0.022 4.361 4.340 -0.002 0.000 0.331 91 R C 0.467 176.637 176.300 -0.217 0.000 1.067 91 R CA -0.023 55.838 56.100 -0.398 0.000 0.962 91 R CB 0.279 30.449 30.300 -0.216 0.000 0.987 91 R HN 0.342 nan 8.270 nan 0.000 0.451 92 K N 2.331 122.570 120.400 -0.267 0.000 2.262 92 K HA 0.058 4.377 4.320 -0.002 0.000 0.200 92 K C 0.017 176.583 176.600 -0.057 0.000 1.049 92 K CA 0.812 57.024 56.287 -0.124 0.000 0.979 92 K CB 0.341 32.712 32.500 -0.214 0.000 0.773 92 K HN 0.660 nan 8.250 nan 0.000 0.474 93 E N -0.847 119.304 120.200 -0.081 0.000 2.388 93 E HA 0.243 4.591 4.350 -0.002 0.000 0.280 93 E C -1.657 174.976 176.600 0.056 0.000 1.019 93 E CA -0.290 56.126 56.400 0.027 0.000 0.806 93 E CB 1.752 31.499 29.700 0.078 0.000 1.246 93 E HN -0.184 nan 8.360 nan 0.000 0.443 94 S N 2.189 117.924 115.700 0.059 0.000 2.561 94 S HA 0.567 5.036 4.470 -0.002 0.000 0.303 94 S C -0.757 173.889 174.600 0.077 0.000 1.110 94 S CA -0.581 57.644 58.200 0.042 0.000 1.034 94 S CB 0.688 63.881 63.200 -0.012 0.000 1.010 94 S HN 0.381 nan 8.310 nan 0.000 0.482 95 I N 4.105 124.730 120.570 0.093 0.000 2.354 95 I HA 0.375 4.543 4.170 -0.002 0.000 0.286 95 I C -0.829 175.320 176.117 0.053 0.000 1.007 95 I CA -0.626 60.732 61.300 0.096 0.000 1.167 95 I CB 0.943 39.036 38.000 0.155 0.000 1.320 95 I HN 0.378 nan 8.210 nan 0.000 0.458 96 I N 5.082 125.675 120.570 0.039 0.000 2.359 96 I HA 0.607 4.776 4.170 -0.002 0.000 0.294 96 I C 0.827 176.965 176.117 0.036 0.000 0.987 96 I CA -0.042 61.274 61.300 0.026 0.000 1.225 96 I CB 0.673 38.683 38.000 0.016 0.000 1.366 96 I HN 0.814 nan 8.210 nan 0.000 0.466 97 G N 4.595 113.417 108.800 0.037 0.000 2.829 97 G HA2 0.074 4.033 3.960 -0.002 0.000 0.628 97 G HA3 0.074 4.033 3.960 -0.002 0.000 0.628 97 G C -0.262 174.664 174.900 0.043 0.000 1.412 97 G CA -0.384 44.740 45.100 0.040 0.000 0.864 97 G HN 1.079 nan 8.290 nan 0.000 0.544 98 A N -0.268 122.576 122.820 0.039 0.000 2.396 98 A HA 0.709 5.028 4.320 -0.002 0.000 0.279 98 A C 0.887 178.493 177.584 0.037 0.000 1.165 98 A CA 0.639 52.698 52.037 0.037 0.000 0.824 98 A CB -0.057 18.962 19.000 0.032 0.000 1.100 98 A HN 2.362 nan 8.150 nan 0.000 0.516 99 V N 0.777 120.716 119.914 0.042 0.000 3.046 99 V HA 0.778 4.897 4.120 -0.002 0.000 0.316 99 V C -2.746 173.372 176.094 0.040 0.000 1.104 99 V CA -2.533 59.792 62.300 0.042 0.000 1.006 99 V CB 0.882 32.736 31.823 0.052 0.000 1.058 99 V HN 0.662 nan 8.190 nan 0.000 0.440 100 P HA 0.190 nan 4.420 nan 0.000 0.268 100 P C 0.572 177.897 177.300 0.043 0.000 1.208 100 P CA -0.178 62.942 63.100 0.034 0.000 0.777 100 P CB 0.550 32.267 31.700 0.030 0.000 0.875 101 K N 1.539 121.963 120.400 0.041 0.000 2.152 101 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 101 K C 1.803 178.439 176.600 0.060 0.000 1.048 101 K CA 1.913 58.231 56.287 0.051 0.000 0.933 101 K CB -0.336 32.191 32.500 0.045 0.000 0.721 101 K HN 0.533 nan 8.250 nan 0.000 0.447 102 S N -0.448 115.281 115.700 0.048 0.000 2.400 102 S HA -0.148 4.320 4.470 -0.002 0.000 0.232 102 S C 1.894 176.521 174.600 0.045 0.000 1.025 102 S CA 1.774 60.001 58.200 0.045 0.000 0.993 102 S CB -0.698 62.521 63.200 0.032 0.000 0.808 102 S HN 0.313 nan 8.310 nan 0.000 0.478 103 T N 2.459 117.042 114.554 0.047 0.000 2.777 103 T HA 0.121 4.469 4.350 -0.002 0.000 0.266 103 T C 1.622 176.366 174.700 0.074 0.000 1.040 103 T CA 1.122 63.251 62.100 0.049 0.000 1.141 103 T CB -0.423 68.477 68.868 0.053 0.000 0.868 103 T HN 0.173 nan 8.240 nan 0.000 0.444 104 L N 1.142 122.427 121.223 0.103 0.000 2.046 104 L HA -0.051 4.287 4.340 -0.002 0.000 0.208 104 L C 2.792 179.740 176.870 0.131 0.000 1.077 104 L CA 1.742 56.681 54.840 0.165 0.000 0.747 104 L CB -1.523 40.618 42.059 0.137 0.000 0.896 104 L HN 0.248 nan 8.230 nan 0.000 0.432 105 T N -0.842 113.767 114.554 0.091 0.000 2.708 105 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 105 T C 1.456 176.165 174.700 0.015 0.000 1.037 105 T CA 1.537 63.682 62.100 0.075 0.000 1.146 105 T CB -0.224 68.715 68.868 0.119 0.000 0.865 105 T HN 0.283 nan 8.240 nan 0.000 0.435 106 D N 0.828 121.234 120.400 0.009 0.000 2.178 106 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 106 D C 2.383 178.625 176.300 -0.097 0.000 0.980 106 D CA 0.791 54.772 54.000 -0.033 0.000 0.842 106 D CB -0.267 40.518 40.800 -0.024 0.000 0.948 106 D HN 0.267 nan 8.370 nan 0.000 0.472 107 S N -0.029 115.607 115.700 -0.106 0.000 2.377 107 S HA 0.020 4.489 4.470 -0.002 0.000 0.223 107 S C 2.153 176.546 174.600 -0.345 0.000 1.030 107 S CA 0.162 58.202 58.200 -0.267 0.000 0.970 107 S CB 0.089 63.102 63.200 -0.311 0.000 0.830 107 S HN 0.245 nan 8.310 nan 0.000 0.473 108 I N 1.437 121.897 120.570 -0.182 0.000 2.226 108 I HA -0.206 3.962 4.170 -0.002 0.000 0.245 108 I C 2.554 178.577 176.117 -0.155 0.000 1.100 108 I CA 1.265 62.492 61.300 -0.122 0.000 1.374 108 I CB -0.265 37.564 38.000 -0.285 0.000 1.057 108 I HN 0.273 nan 8.210 nan 0.000 0.413 109 E N 0.961 121.060 120.200 -0.168 0.000 2.153 109 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 109 E C 2.030 178.528 176.600 -0.170 0.000 0.988 109 E CA 1.125 57.456 56.400 -0.115 0.000 0.811 109 E CB 0.092 29.756 29.700 -0.060 0.000 0.746 109 E HN 0.331 nan 8.360 nan 0.000 0.466 110 K N -0.644 119.577 120.400 -0.300 0.000 2.211 110 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 110 K C 0.467 176.651 176.600 -0.693 0.000 1.047 110 K CA 1.037 56.998 56.287 -0.544 0.000 0.935 110 K CB 0.001 32.016 32.500 -0.808 0.000 0.728 110 K HN 0.277 nan 8.250 nan 0.000 0.452 111 Y N 0.067 120.282 120.300 -0.141 0.000 2.756 111 Y HA 0.237 4.786 4.550 -0.002 0.000 0.300 111 Y C -0.132 175.741 175.900 -0.045 0.000 1.113 111 Y CA -0.654 57.396 58.100 -0.083 0.000 1.291 111 Y CB 0.310 38.725 38.460 -0.074 0.000 1.175 111 Y HN -0.121 nan 8.280 nan 0.000 0.534 112 L N 0.000 121.231 121.223 0.013 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 112 L CA 0.000 54.860 54.840 0.034 0.000 0.813 112 L CB 0.000 42.082 42.059 0.039 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502