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 3m1o_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND XXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.981 174.990 -0.015 0.000 1.270 10 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 10 C CB 0.000 27.759 27.740 0.032 0.000 2.134 11 P HA 0.081 nan 4.420 nan 0.000 0.231 11 P C 0.036 177.262 177.300 -0.124 0.000 1.168 11 P CA 0.588 63.684 63.100 -0.007 0.000 0.779 11 P CB 0.737 32.478 31.700 0.068 0.000 0.844 12 L N -0.085 120.972 121.223 -0.276 0.000 2.409 12 L HA 0.610 4.942 4.340 -0.014 0.000 0.272 12 L C -1.005 175.737 176.870 -0.213 0.000 0.980 12 L CA -0.711 53.941 54.840 -0.313 0.000 0.826 12 L CB 2.121 43.805 42.059 -0.625 0.000 1.268 12 L HN -0.233 nan 8.230 nan 0.000 0.407 13 M N 5.202 124.693 119.600 -0.182 0.000 2.518 13 M HA 0.643 5.114 4.480 -0.014 0.000 0.300 13 M C -1.944 174.231 176.300 -0.208 0.000 1.175 13 M CA -0.618 54.532 55.300 -0.249 0.000 0.890 13 M CB 2.274 34.692 32.600 -0.303 0.000 1.710 13 M HN 0.377 nan 8.290 nan 0.000 0.453 14 V N 3.976 123.755 119.914 -0.225 0.000 2.540 14 V HA 0.567 4.679 4.120 -0.014 0.000 0.302 14 V C -0.682 175.308 176.094 -0.173 0.000 1.035 14 V CA -0.808 61.392 62.300 -0.166 0.000 0.873 14 V CB 2.110 33.852 31.823 -0.135 0.000 0.992 14 V HN 0.846 nan 8.190 nan 0.000 0.428 15 K N 3.269 123.587 120.400 -0.136 0.000 2.397 15 K HA 0.821 5.133 4.320 -0.014 0.000 0.253 15 K C -1.876 174.660 176.600 -0.107 0.000 0.932 15 K CA -0.477 55.740 56.287 -0.116 0.000 0.795 15 K CB 2.220 34.665 32.500 -0.093 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.075 124.917 119.914 -0.121 0.000 2.588 16 V HA 0.489 4.601 4.120 -0.014 0.000 0.304 16 V C -0.972 175.038 176.094 -0.140 0.000 1.042 16 V CA -0.958 61.252 62.300 -0.151 0.000 0.877 16 V CB 1.488 33.173 31.823 -0.230 0.000 0.996 16 V HN 0.645 nan 8.190 nan 0.000 0.425 17 L N 3.214 124.376 121.223 -0.102 0.000 2.333 17 L HA 0.678 5.010 4.340 -0.014 0.000 0.269 17 L C -0.351 176.495 176.870 -0.039 0.000 1.010 17 L CA -0.199 54.608 54.840 -0.055 0.000 0.818 17 L CB 1.806 43.862 42.059 -0.005 0.000 1.306 17 L HN 0.631 nan 8.230 nan 0.000 0.430 18 D N 0.771 121.183 120.400 0.020 0.000 2.381 18 D HA 0.461 5.093 4.640 -0.014 0.000 0.235 18 D C 0.191 176.606 176.300 0.191 0.000 1.068 18 D CA -0.344 53.732 54.000 0.127 0.000 0.832 18 D CB 2.178 43.065 40.800 0.145 0.000 1.101 18 D HN 0.594 nan 8.370 nan 0.000 0.515 19 A N 3.241 126.216 122.820 0.258 0.000 2.208 19 A HA 0.077 4.389 4.320 -0.014 0.000 0.209 19 A C 1.783 179.488 177.584 0.201 0.000 1.161 19 A CA 0.355 52.511 52.037 0.199 0.000 0.782 19 A CB 0.201 19.314 19.000 0.187 0.000 0.816 19 A HN 0.468 nan 8.150 nan 0.000 0.477 20 V N -0.499 119.590 119.914 0.292 0.000 2.500 20 V HA -0.058 4.054 4.120 -0.014 0.000 0.243 20 V C 2.346 178.549 176.094 0.181 0.000 1.039 20 V CA 1.592 64.030 62.300 0.231 0.000 1.053 20 V CB -0.490 31.519 31.823 0.310 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N -0.043 120.577 120.500 0.200 0.000 2.290 21 R HA 0.275 4.606 4.340 -0.014 0.000 0.197 21 R C 1.321 177.683 176.300 0.104 0.000 0.913 21 R CA 0.632 56.816 56.100 0.139 0.000 1.040 21 R CB 0.363 30.747 30.300 0.141 0.000 0.992 21 R HN 0.530 nan 8.270 nan 0.000 0.500 22 G N 2.132 110.997 108.800 0.108 0.000 2.324 22 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.292 22 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.292 22 G C -0.193 174.745 174.900 0.063 0.000 1.079 22 G CA 0.534 45.681 45.100 0.077 0.000 1.026 22 G HN 0.438 nan 8.290 nan 0.000 0.506 23 S N -1.610 114.131 115.700 0.067 0.000 2.638 23 S HA 0.882 5.344 4.470 -0.014 0.000 0.274 23 S C -3.116 171.504 174.600 0.033 0.000 1.157 23 S CA -1.464 56.767 58.200 0.051 0.000 0.826 23 S CB 2.898 66.135 63.200 0.062 0.000 1.139 23 S HN 0.106 nan 8.310 nan 0.000 0.474 24 P HA 0.344 nan 4.420 nan 0.000 0.268 24 P C -1.004 176.282 177.300 -0.024 0.000 1.208 24 P CA -0.134 62.957 63.100 -0.014 0.000 0.777 24 P CB 0.231 31.925 31.700 -0.011 0.000 0.875 25 A N 3.662 126.410 122.820 -0.120 0.000 2.366 25 A HA 0.426 4.738 4.320 -0.014 0.000 0.322 25 A C 0.040 177.523 177.584 -0.169 0.000 1.397 25 A CA -0.485 51.396 52.037 -0.261 0.000 0.984 25 A CB -0.822 17.751 19.000 -0.711 0.000 1.149 25 A HN 0.438 nan 8.150 nan 0.000 0.540 26 I N 1.932 122.515 120.570 0.022 0.000 2.440 26 I HA 0.235 4.397 4.170 -0.014 0.000 0.294 26 I C 0.935 177.090 176.117 0.063 0.000 0.995 26 I CA -0.338 60.978 61.300 0.026 0.000 1.306 26 I CB 1.033 39.058 38.000 0.043 0.000 1.407 26 I HN 0.796 nan 8.210 nan 0.000 0.501 27 N N 2.877 121.585 118.700 0.014 0.000 2.776 27 N HA -0.152 4.580 4.740 -0.014 0.000 0.250 27 N C -0.897 174.631 175.510 0.030 0.000 1.112 27 N CA 0.373 53.436 53.050 0.022 0.000 0.733 27 N CB -0.860 37.649 38.487 0.036 0.000 1.097 27 N HN 0.317 nan 8.380 nan 0.000 0.558 28 V N 0.602 120.497 119.914 -0.032 0.000 2.488 28 V HA 0.615 4.726 4.120 -0.014 0.000 0.277 28 V C 1.170 177.231 176.094 -0.055 0.000 1.046 28 V CA -0.278 61.982 62.300 -0.067 0.000 0.986 28 V CB 1.029 32.703 31.823 -0.248 0.000 0.989 28 V HN 0.417 nan 8.190 nan 0.000 0.475 29 A N 5.494 128.310 122.820 -0.006 0.000 2.440 29 A HA 0.609 4.921 4.320 -0.014 0.000 0.251 29 A C -0.349 177.229 177.584 -0.010 0.000 1.089 29 A CA -0.188 51.844 52.037 -0.009 0.000 0.779 29 A CB 0.403 19.459 19.000 0.092 0.000 1.022 29 A HN 0.724 nan 8.150 nan 0.000 0.492 30 V N 3.979 123.820 119.914 -0.122 0.000 2.577 30 V HA 0.362 4.474 4.120 -0.014 0.000 0.303 30 V C -1.024 174.909 176.094 -0.267 0.000 1.042 30 V CA -0.514 61.723 62.300 -0.104 0.000 0.872 30 V CB 1.557 33.310 31.823 -0.117 0.000 0.998 30 V HN 0.984 nan 8.190 nan 0.000 0.423 31 H N 2.186 121.200 119.070 -0.094 0.000 2.505 31 H HA 0.705 5.253 4.556 -0.014 0.000 0.338 31 H C -0.544 174.618 175.328 -0.277 0.000 1.057 31 H CA -0.515 55.396 56.048 -0.228 0.000 1.202 31 H CB 1.989 31.621 29.762 -0.217 0.000 1.466 31 H HN 0.454 nan 8.280 nan 0.000 0.499 32 V N 4.484 124.244 119.914 -0.258 0.000 2.483 32 V HA 0.407 4.519 4.120 -0.014 0.000 0.295 32 V C -0.602 175.333 176.094 -0.266 0.000 1.035 32 V CA -0.660 61.598 62.300 -0.071 0.000 0.896 32 V CB 0.682 32.604 31.823 0.164 0.000 0.986 32 V HN 0.533 nan 8.190 nan 0.000 0.447 33 F N 2.580 122.666 119.950 0.227 0.000 2.577 33 F HA 0.719 5.237 4.527 -0.014 0.000 0.318 33 F C 0.128 176.069 175.800 0.235 0.000 1.065 33 F CA -0.818 57.342 58.000 0.267 0.000 0.929 33 F CB 1.924 41.054 39.000 0.216 0.000 1.237 33 F HN 0.322 nan 8.300 nan 0.000 0.468 34 R N 1.885 122.567 120.500 0.303 0.000 2.562 34 R HA 0.385 4.717 4.340 -0.014 0.000 0.298 34 R C -0.826 175.436 176.300 -0.062 0.000 0.961 34 R CA -0.876 55.117 56.100 -0.179 0.000 0.881 34 R CB 1.416 31.370 30.300 -0.576 0.000 1.159 34 R HN 0.707 nan 8.270 nan 0.000 0.450 35 K N 2.663 122.889 120.400 -0.290 0.000 2.379 35 K HA 0.211 4.523 4.320 -0.014 0.000 0.284 35 K C -0.621 175.742 176.600 -0.394 0.000 1.044 35 K CA -0.034 55.895 56.287 -0.596 0.000 0.974 35 K CB 0.954 32.971 32.500 -0.804 0.000 0.962 35 K HN 0.670 nan 8.250 nan 0.000 0.474 36 A N 3.200 125.817 122.820 -0.338 0.000 2.257 36 A HA 0.466 4.778 4.320 -0.014 0.000 0.289 36 A C 1.050 178.502 177.584 -0.220 0.000 1.095 36 A CA 0.238 52.145 52.037 -0.216 0.000 0.836 36 A CB 0.754 19.668 19.000 -0.144 0.000 1.111 36 A HN 0.909 nan 8.150 nan 0.000 0.497 37 A N 0.099 122.827 122.820 -0.154 0.000 2.024 37 A HA -0.120 4.192 4.320 -0.014 0.000 0.220 37 A C 1.185 178.688 177.584 -0.135 0.000 1.164 37 A CA 2.051 54.007 52.037 -0.134 0.000 0.643 37 A CB -0.622 18.322 19.000 -0.094 0.000 0.806 37 A HN 0.861 nan 8.150 nan 0.000 0.451 38 D N -1.825 118.494 120.400 -0.135 0.000 2.370 38 D HA 0.116 4.748 4.640 -0.014 0.000 0.230 38 D C -0.297 175.900 176.300 -0.172 0.000 1.143 38 D CA 0.397 54.322 54.000 -0.126 0.000 0.834 38 D CB -0.327 40.417 40.800 -0.094 0.000 0.944 38 D HN 0.300 nan 8.370 nan 0.000 0.504 39 D N -0.429 119.823 120.400 -0.246 0.000 3.046 39 D HA -0.170 4.462 4.640 -0.014 0.000 0.210 39 D C 0.123 176.143 176.300 -0.467 0.000 1.124 39 D CA 1.508 55.294 54.000 -0.356 0.000 0.986 39 D CB -1.978 38.669 40.800 -0.255 0.000 1.118 39 D HN 0.599 nan 8.370 nan 0.000 0.416 40 T N -3.087 111.251 114.554 -0.359 0.000 2.816 40 T HA 0.406 4.748 4.350 -0.014 0.000 0.282 40 T C 0.189 174.610 174.700 -0.466 0.000 0.993 40 T CA -0.537 61.366 62.100 -0.328 0.000 0.994 40 T CB 1.034 69.827 68.868 -0.125 0.000 1.025 40 T HN 0.171 nan 8.240 nan 0.000 0.529 41 W N 1.539 122.791 121.300 -0.081 0.000 2.291 41 W HA 0.383 5.035 4.660 -0.014 0.000 0.312 41 W C 0.333 176.905 176.519 0.089 0.000 1.061 41 W CA -0.827 56.483 57.345 -0.058 0.000 1.296 41 W CB 0.679 29.980 29.460 -0.266 0.000 1.223 41 W HN 0.833 nan 8.180 nan 0.000 0.421 42 E N 4.398 124.813 120.200 0.358 0.000 2.200 42 E HA 0.418 4.760 4.350 -0.014 0.000 0.283 42 E C -2.446 174.433 176.600 0.465 0.000 1.015 42 E CA -2.400 54.199 56.400 0.332 0.000 0.819 42 E CB 1.165 30.969 29.700 0.173 0.000 1.081 42 E HN 0.038 nan 8.360 nan 0.000 0.397 43 P HA -0.093 nan 4.420 nan 0.000 0.263 43 P C -1.184 176.228 177.300 0.186 0.000 1.175 43 P CA 0.269 63.472 63.100 0.173 0.000 0.761 43 P CB 0.231 32.003 31.700 0.119 0.000 0.794 44 F N 2.956 122.866 119.950 -0.067 0.000 2.496 44 F HA 0.588 5.107 4.527 -0.013 0.000 0.274 44 F C -0.029 175.755 175.800 -0.028 0.000 0.924 44 F CA 0.586 58.600 58.000 0.022 0.000 1.147 44 F CB 0.428 39.521 39.000 0.155 0.000 0.969 44 F HN 0.393 nan 8.300 nan 0.000 0.749 45 A N -0.185 122.568 122.820 -0.111 0.000 2.597 45 A HA 0.664 4.976 4.320 -0.014 0.000 0.292 45 A C -1.131 176.336 177.584 -0.195 0.000 1.057 45 A CA 0.096 52.013 52.037 -0.200 0.000 0.674 45 A CB 0.656 19.542 19.000 -0.191 0.000 1.278 45 A HN 0.576 nan 8.150 nan 0.000 0.416 46 S N -0.652 114.912 115.700 -0.225 0.000 2.615 46 S HA 0.986 5.447 4.470 -0.014 0.000 0.269 46 S C -0.194 174.253 174.600 -0.255 0.000 1.161 46 S CA 0.003 58.009 58.200 -0.324 0.000 0.817 46 S CB 1.140 64.024 63.200 -0.527 0.000 1.131 46 S HN 2.710 nan 8.310 nan 0.000 0.467 47 G N 0.261 108.896 108.800 -0.276 0.000 2.340 47 G HA2 0.528 4.480 3.960 -0.014 0.000 0.299 47 G HA3 0.528 4.480 3.960 -0.014 0.000 0.299 47 G C -2.354 172.449 174.900 -0.161 0.000 1.291 47 G CA -0.885 44.107 45.100 -0.180 0.000 0.841 47 G HN 0.664 nan 8.290 nan 0.000 0.500 48 K N 0.801 121.138 120.400 -0.105 0.000 2.316 48 K HA 0.564 4.876 4.320 -0.014 0.000 0.251 48 K C 0.128 176.688 176.600 -0.067 0.000 0.934 48 K CA -0.539 55.701 56.287 -0.078 0.000 0.802 48 K CB 1.990 34.461 32.500 -0.049 0.000 1.171 48 K HN 0.859 nan 8.250 nan 0.000 0.426 49 T N -0.791 113.719 114.554 -0.074 0.000 2.932 49 T HA 0.049 4.391 4.350 -0.014 0.000 0.312 49 T C 0.904 175.583 174.700 -0.036 0.000 1.071 49 T CA -0.534 61.526 62.100 -0.067 0.000 1.128 49 T CB 0.680 69.489 68.868 -0.098 0.000 0.984 49 T HN 0.574 nan 8.240 nan 0.000 0.549 50 S N 1.358 117.048 115.700 -0.017 0.000 2.652 50 S HA 0.160 4.622 4.470 -0.014 0.000 0.267 50 S C 1.430 176.027 174.600 -0.004 0.000 1.201 50 S CA -0.220 57.979 58.200 -0.003 0.000 0.996 50 S CB 0.436 63.647 63.200 0.018 0.000 1.054 50 S HN 0.939 nan 8.310 nan 0.000 0.561 51 E N 0.190 120.391 120.200 0.000 0.000 2.267 51 E HA -0.165 4.177 4.350 -0.014 0.000 0.197 51 E C 1.483 178.085 176.600 0.003 0.000 0.998 51 E CA 1.461 57.862 56.400 0.003 0.000 0.830 51 E CB -0.454 29.247 29.700 0.002 0.000 0.751 51 E HN 0.668 nan 8.360 nan 0.000 0.491 52 S N -0.777 114.927 115.700 0.006 0.000 2.575 52 S HA 0.325 4.787 4.470 -0.014 0.000 0.215 52 S C 1.555 176.153 174.600 -0.004 0.000 0.966 52 S CA 0.105 58.310 58.200 0.008 0.000 0.911 52 S CB 0.395 63.608 63.200 0.022 0.000 0.780 52 S HN 0.612 nan 8.310 nan 0.000 0.514 53 G N 0.513 109.300 108.800 -0.020 0.000 2.159 53 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.256 53 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.256 53 G C -0.281 174.581 174.900 -0.064 0.000 0.977 53 G CA 0.234 45.300 45.100 -0.056 0.000 0.652 53 G HN 0.619 nan 8.290 nan 0.000 0.531 54 E N -0.932 119.251 120.200 -0.027 0.000 2.212 54 E HA 0.729 5.071 4.350 -0.014 0.000 0.270 54 E C -0.765 175.805 176.600 -0.050 0.000 0.956 54 E CA -1.042 55.326 56.400 -0.052 0.000 0.825 54 E CB 2.187 31.915 29.700 0.048 0.000 1.167 54 E HN 0.246 nan 8.360 nan 0.000 0.400 55 L N 2.603 123.729 121.223 -0.161 0.000 2.457 55 L HA 0.303 4.634 4.340 -0.014 0.000 0.266 55 L C -1.398 175.330 176.870 -0.238 0.000 0.979 55 L CA -0.247 54.518 54.840 -0.125 0.000 0.857 55 L CB 0.750 42.734 42.059 -0.126 0.000 1.213 55 L HN 0.577 nan 8.230 nan 0.000 0.418 56 H N 3.063 122.090 119.070 -0.071 0.000 2.615 56 H HA 0.564 5.112 4.556 -0.013 0.000 0.346 56 H C 0.742 176.025 175.328 -0.075 0.000 1.200 56 H CA -0.015 55.991 56.048 -0.069 0.000 1.264 56 H CB 1.933 31.662 29.762 -0.056 0.000 1.699 56 H HN 0.802 nan 8.280 nan 0.000 0.567 57 G N 0.833 109.663 108.800 0.050 0.000 2.153 57 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.252 57 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.252 57 G C 1.109 175.974 174.900 -0.059 0.000 0.994 57 G CA 0.596 45.692 45.100 -0.007 0.000 0.698 57 G HN 0.537 nan 8.290 nan 0.000 0.521 58 L N -1.010 120.160 121.223 -0.088 0.000 2.046 58 L HA 0.143 4.475 4.340 -0.014 0.000 0.208 58 L C 1.780 178.570 176.870 -0.133 0.000 1.077 58 L CA 2.072 56.843 54.840 -0.115 0.000 0.747 58 L CB -0.156 41.834 42.059 -0.115 0.000 0.896 58 L HN 0.483 nan 8.230 nan 0.000 0.432 59 T N -2.430 112.056 114.554 -0.113 0.000 2.671 59 T HA 0.445 4.787 4.350 -0.014 0.000 0.300 59 T C -0.913 173.764 174.700 -0.038 0.000 1.238 59 T CA -0.161 61.887 62.100 -0.086 0.000 1.020 59 T CB 1.681 70.561 68.868 0.020 0.000 1.503 59 T HN 0.176 nan 8.240 nan 0.000 0.497 60 T N -1.198 113.373 114.554 0.027 0.000 2.916 60 T HA 0.477 4.819 4.350 -0.014 0.000 0.292 60 T C 1.170 175.947 174.700 0.127 0.000 1.064 60 T CA -0.228 61.903 62.100 0.051 0.000 1.011 60 T CB 1.690 70.582 68.868 0.041 0.000 1.152 60 T HN 0.780 nan 8.240 nan 0.000 0.510 61 E N 0.658 120.929 120.200 0.118 0.000 2.118 61 E HA -0.264 4.077 4.350 -0.014 0.000 0.195 61 E C 1.665 178.369 176.600 0.173 0.000 0.992 61 E CA 1.387 57.887 56.400 0.167 0.000 0.804 61 E CB -0.231 29.544 29.700 0.125 0.000 0.741 61 E HN 0.849 nan 8.360 nan 0.000 0.458 62 E N 1.324 121.600 120.200 0.128 0.000 2.085 62 E HA -0.270 4.072 4.350 -0.014 0.000 0.194 62 E C 2.090 178.783 176.600 0.155 0.000 0.994 62 E CA 1.640 58.109 56.400 0.115 0.000 0.801 62 E CB 0.038 29.786 29.700 0.080 0.000 0.743 62 E HN 0.495 nan 8.360 nan 0.000 0.453 63 E N -0.953 119.367 120.200 0.200 0.000 2.400 63 E HA -0.078 4.264 4.350 -0.014 0.000 0.195 63 E C 0.082 176.976 176.600 0.490 0.000 1.012 63 E CA -0.213 56.349 56.400 0.270 0.000 0.875 63 E CB 0.101 29.904 29.700 0.172 0.000 0.859 63 E HN 0.135 nan 8.360 nan 0.000 0.498 64 F N 3.440 123.540 119.950 0.249 0.000 2.509 64 F HA 0.214 4.733 4.527 -0.014 0.000 0.344 64 F C -0.065 175.811 175.800 0.128 0.000 1.197 64 F CA -1.284 56.834 58.000 0.197 0.000 1.294 64 F CB 0.057 39.109 39.000 0.086 0.000 1.643 64 F HN -0.132 nan 8.300 nan 0.000 0.596 65 V N 0.323 120.252 119.914 0.025 0.000 3.214 65 V HA 0.375 4.486 4.120 -0.014 0.000 0.306 65 V C 0.508 176.499 176.094 -0.171 0.000 1.078 65 V CA -1.038 61.231 62.300 -0.052 0.000 1.077 65 V CB 0.655 32.487 31.823 0.014 0.000 1.121 65 V HN 0.450 nan 8.190 nan 0.000 0.468 66 E N 0.854 120.981 120.200 -0.122 0.000 2.437 66 E HA 0.467 4.809 4.350 -0.014 0.000 0.263 66 E C 0.349 176.866 176.600 -0.139 0.000 1.030 66 E CA 1.048 57.376 56.400 -0.120 0.000 0.934 66 E CB 0.586 30.248 29.700 -0.064 0.000 0.943 66 E HN 1.239 nan 8.360 nan 0.000 0.444 67 G N 1.336 110.045 108.800 -0.153 0.000 2.337 67 G HA2 0.149 4.101 3.960 -0.014 0.000 0.298 67 G HA3 0.149 4.101 3.960 -0.014 0.000 0.298 67 G C -1.302 173.407 174.900 -0.319 0.000 1.335 67 G CA -1.094 43.837 45.100 -0.283 0.000 0.875 67 G HN 0.395 nan 8.290 nan 0.000 0.579 68 I N 0.740 121.073 120.570 -0.395 0.000 2.342 68 I HA 0.474 4.636 4.170 -0.014 0.000 0.291 68 I C -0.685 175.167 176.117 -0.442 0.000 1.010 68 I CA -0.516 60.606 61.300 -0.298 0.000 1.308 68 I CB 1.020 38.932 38.000 -0.146 0.000 1.400 68 I HN 0.406 nan 8.210 nan 0.000 0.488 69 Y N 4.876 124.948 120.300 -0.381 0.000 2.524 69 Y HA 0.496 5.038 4.550 -0.014 0.000 0.344 69 Y C -0.092 175.678 175.900 -0.216 0.000 1.012 69 Y CA -0.881 57.028 58.100 -0.318 0.000 1.068 69 Y CB 1.929 40.001 38.460 -0.647 0.000 1.249 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.671 122.102 120.400 0.052 0.000 2.376 70 K HA 0.714 5.025 4.320 -0.014 0.000 0.257 70 K C -2.065 174.605 176.600 0.118 0.000 0.939 70 K CA -0.612 55.603 56.287 -0.121 0.000 0.809 70 K CB 1.375 33.398 32.500 -0.794 0.000 1.121 70 K HN 0.522 nan 8.250 nan 0.000 0.425 71 V N 4.239 124.233 119.914 0.134 0.000 2.334 71 V HA 0.251 4.362 4.120 -0.014 0.000 0.281 71 V C -0.557 175.571 176.094 0.057 0.000 1.016 71 V CA -0.639 61.739 62.300 0.130 0.000 0.832 71 V CB 1.186 33.094 31.823 0.143 0.000 0.999 71 V HN 0.811 nan 8.190 nan 0.000 0.439 72 E N 5.025 125.274 120.200 0.082 0.000 2.073 72 E HA 0.461 4.803 4.350 -0.014 0.000 0.269 72 E C -0.812 175.805 176.600 0.028 0.000 0.917 72 E CA -0.372 56.035 56.400 0.011 0.000 0.757 72 E CB 1.485 31.175 29.700 -0.017 0.000 1.111 72 E HN 0.602 nan 8.360 nan 0.000 0.410 73 I N 3.004 123.563 120.570 -0.019 0.000 2.325 73 I HA 0.079 4.241 4.170 -0.014 0.000 0.291 73 I C -0.036 176.109 176.117 0.047 0.000 1.019 73 I CA -0.524 60.758 61.300 -0.029 0.000 1.302 73 I CB 0.825 38.746 38.000 -0.132 0.000 1.401 73 I HN 0.270 nan 8.210 nan 0.000 0.485 74 D N 5.207 125.663 120.400 0.093 0.000 2.551 74 D HA 0.022 4.653 4.640 -0.014 0.000 0.223 74 D C 1.590 177.945 176.300 0.092 0.000 1.144 74 D CA 0.094 54.197 54.000 0.172 0.000 1.025 74 D CB 0.554 41.463 40.800 0.182 0.000 1.085 74 D HN 0.630 nan 8.370 nan 0.000 0.506 75 T N -1.773 112.827 114.554 0.076 0.000 2.904 75 T HA -0.140 4.202 4.350 -0.014 0.000 0.267 75 T C 1.755 176.585 174.700 0.216 0.000 1.059 75 T CA 0.532 62.683 62.100 0.085 0.000 1.137 75 T CB 0.238 69.189 68.868 0.137 0.000 0.879 75 T HN 0.181 nan 8.240 nan 0.000 0.467 76 K N 1.113 121.618 120.400 0.174 0.000 2.032 76 K HA -0.081 4.231 4.320 -0.014 0.000 0.209 76 K C 2.521 179.217 176.600 0.160 0.000 1.048 76 K CA 1.576 57.969 56.287 0.177 0.000 0.927 76 K CB -0.334 32.180 32.500 0.023 0.000 0.712 76 K HN 0.333 nan 8.250 nan 0.000 0.441 77 S N -0.055 115.711 115.700 0.110 0.000 2.402 77 S HA -0.146 4.316 4.470 -0.014 0.000 0.229 77 S C 1.504 176.147 174.600 0.072 0.000 1.021 77 S CA 1.001 59.252 58.200 0.086 0.000 0.974 77 S CB -0.406 62.842 63.200 0.079 0.000 0.800 77 S HN 0.423 nan 8.310 nan 0.000 0.484 78 Y N 1.008 121.263 120.300 -0.074 0.000 2.114 78 Y HA -0.204 4.338 4.550 -0.015 0.000 0.284 78 Y C 1.836 177.627 175.900 -0.181 0.000 1.143 78 Y CA 1.387 59.362 58.100 -0.207 0.000 1.135 78 Y CB -0.630 37.591 38.460 -0.398 0.000 0.980 78 Y HN 0.274 nan 8.280 nan 0.000 0.499 79 W N 0.884 122.191 121.300 0.011 0.000 2.358 79 W HA -0.135 4.519 4.660 -0.010 0.000 0.303 79 W C 2.433 178.899 176.519 -0.088 0.000 1.208 79 W CA 1.354 58.659 57.345 -0.068 0.000 1.274 79 W CB -0.216 29.288 29.460 0.074 0.000 1.138 79 W HN -0.092 nan 8.180 nan 0.000 0.515 80 K N 0.055 120.555 120.400 0.167 0.000 2.097 80 K HA -0.116 4.195 4.320 -0.014 0.000 0.206 80 K C 2.184 178.795 176.600 0.018 0.000 1.049 80 K CA 1.321 57.661 56.287 0.088 0.000 0.933 80 K CB -0.496 32.049 32.500 0.074 0.000 0.717 80 K HN 0.120 nan 8.250 nan 0.000 0.442 81 A N 1.012 123.806 122.820 -0.043 0.000 2.067 81 A HA -0.059 4.252 4.320 -0.014 0.000 0.219 81 A C 1.814 179.341 177.584 -0.095 0.000 1.158 81 A CA 1.006 53.000 52.037 -0.071 0.000 0.661 81 A CB -0.332 18.613 19.000 -0.093 0.000 0.801 81 A HN 0.173 nan 8.150 nan 0.000 0.452 82 L N -1.312 119.834 121.223 -0.128 0.000 2.592 82 L HA 0.224 4.556 4.340 -0.014 0.000 0.227 82 L C 1.546 178.426 176.870 0.017 0.000 1.127 82 L CA 0.464 55.256 54.840 -0.080 0.000 0.884 82 L CB -0.144 41.838 42.059 -0.128 0.000 1.065 82 L HN 0.529 nan 8.230 nan 0.000 0.457 83 G N 1.137 109.956 108.800 0.033 0.000 2.147 83 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.244 83 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.244 83 G C 0.042 174.986 174.900 0.073 0.000 1.005 83 G CA -0.031 45.097 45.100 0.047 0.000 0.713 83 G HN 0.309 nan 8.290 nan 0.000 0.515 84 I N 0.588 121.232 120.570 0.123 0.000 2.493 84 I HA 0.492 4.654 4.170 -0.014 0.000 0.298 84 I C 0.542 176.727 176.117 0.113 0.000 0.998 84 I CA -0.812 60.562 61.300 0.122 0.000 1.137 84 I CB 2.074 40.195 38.000 0.202 0.000 1.310 84 I HN 0.107 nan 8.210 nan 0.000 0.445 85 S N 7.292 123.029 115.700 0.061 0.000 2.439 85 S HA 0.493 4.955 4.470 -0.014 0.000 0.282 85 S C -2.317 172.309 174.600 0.043 0.000 1.170 85 S CA -1.066 57.176 58.200 0.070 0.000 1.054 85 S CB 0.356 63.607 63.200 0.085 0.000 0.956 85 S HN 0.383 nan 8.310 nan 0.000 0.490 86 P HA 0.370 nan 4.420 nan 0.000 0.290 86 P C 0.073 177.213 177.300 -0.267 0.000 1.307 86 P CA -0.749 62.266 63.100 -0.141 0.000 0.948 86 P CB 1.114 32.839 31.700 0.041 0.000 1.312 87 F N 0.673 120.180 119.950 -0.738 0.000 2.188 87 F HA 0.134 4.660 4.527 -0.001 0.000 0.289 87 F C 0.880 176.396 175.800 -0.474 0.000 1.082 87 F CA 0.963 58.423 58.000 -0.900 0.000 1.282 87 F CB -0.687 37.447 39.000 -1.443 0.000 1.060 87 F HN 0.285 nan 8.300 nan 0.000 0.493 88 H N 0.602 119.561 119.070 -0.186 0.000 2.551 88 H HA 0.159 4.705 4.556 -0.017 0.000 0.358 88 H C 1.273 176.480 175.328 -0.201 0.000 1.151 88 H CA -0.012 55.924 56.048 -0.186 0.000 1.374 88 H CB 0.687 30.529 29.762 0.133 0.000 1.473 88 H HN 0.071 nan 8.280 nan 0.000 0.574 89 E N 1.322 121.429 120.200 -0.155 0.000 2.046 89 E HA -0.056 4.286 4.350 -0.014 0.000 0.190 89 E C 0.158 176.424 176.600 -0.558 0.000 0.982 89 E CA 1.316 57.481 56.400 -0.392 0.000 0.800 89 E CB 0.215 29.613 29.700 -0.502 0.000 0.756 89 E HN 0.610 nan 8.360 nan 0.000 0.449 90 H N -2.055 117.045 119.070 0.050 0.000 2.966 90 H HA 0.633 5.181 4.556 -0.014 0.000 0.330 90 H C -0.895 174.376 175.328 -0.096 0.000 1.292 90 H CA -0.774 55.267 56.048 -0.011 0.000 1.127 90 H CB 1.216 30.956 29.762 -0.036 0.000 1.863 90 H HN 0.024 nan 8.280 nan 0.000 0.543 91 A N 0.659 123.401 122.820 -0.131 0.000 2.324 91 A HA 0.500 4.812 4.320 -0.014 0.000 0.330 91 A C -0.402 177.060 177.584 -0.203 0.000 1.165 91 A CA -0.542 51.184 52.037 -0.519 0.000 0.813 91 A CB 0.995 19.324 19.000 -1.117 0.000 1.197 91 A HN 0.657 nan 8.150 nan 0.000 0.484 92 E N 0.934 121.080 120.200 -0.090 0.000 2.234 92 E HA 0.523 4.865 4.350 -0.014 0.000 0.266 92 E C -1.590 175.034 176.600 0.040 0.000 0.877 92 E CA -0.591 55.794 56.400 -0.026 0.000 0.758 92 E CB 2.323 32.008 29.700 -0.024 0.000 1.170 92 E HN 0.374 nan 8.360 nan 0.000 0.415 93 V N 3.821 123.765 119.914 0.050 0.000 2.376 93 V HA 0.323 4.435 4.120 -0.014 0.000 0.287 93 V C -0.516 175.706 176.094 0.213 0.000 1.015 93 V CA -0.761 61.620 62.300 0.134 0.000 0.834 93 V CB 1.570 33.467 31.823 0.124 0.000 1.001 93 V HN 0.393 nan 8.190 nan 0.000 0.428 94 V N 6.670 126.713 119.914 0.216 0.000 2.448 94 V HA 0.757 4.869 4.120 -0.014 0.000 0.295 94 V C -0.522 175.767 176.094 0.325 0.000 1.025 94 V CA -0.525 61.891 62.300 0.194 0.000 0.859 94 V CB 1.362 33.248 31.823 0.104 0.000 0.988 94 V HN 0.833 nan 8.190 nan 0.000 0.431 95 F N 1.124 121.154 119.950 0.133 0.000 2.713 95 F HA 0.747 5.265 4.527 -0.014 0.000 0.311 95 F C -0.568 175.311 175.800 0.131 0.000 1.141 95 F CA -0.867 57.206 58.000 0.122 0.000 0.939 95 F CB 1.449 40.514 39.000 0.110 0.000 1.325 95 F HN 0.229 nan 8.300 nan 0.000 0.453 96 T N 2.168 116.834 114.554 0.186 0.000 2.767 96 T HA 0.690 5.032 4.350 -0.014 0.000 0.288 96 T C -0.067 174.748 174.700 0.191 0.000 0.963 96 T CA -0.178 61.960 62.100 0.064 0.000 1.019 96 T CB 1.110 70.022 68.868 0.075 0.000 0.923 96 T HN 0.905 nan 8.240 nan 0.000 0.468 97 A N 3.786 126.607 122.820 0.002 0.000 2.362 97 A HA 0.564 4.875 4.320 -0.014 0.000 0.276 97 A C 0.247 177.858 177.584 0.045 0.000 1.153 97 A CA -0.541 51.459 52.037 -0.062 0.000 0.813 97 A CB -0.095 18.554 19.000 -0.585 0.000 1.081 97 A HN 0.725 nan 8.150 nan 0.000 0.507 98 N N 2.408 121.239 118.700 0.219 0.000 2.448 98 N HA 0.324 5.056 4.740 -0.014 0.000 0.279 98 N C -1.038 174.567 175.510 0.157 0.000 1.025 98 N CA -0.494 52.647 53.050 0.152 0.000 0.898 98 N CB 1.243 39.823 38.487 0.155 0.000 1.303 98 N HN 0.540 nan 8.380 nan 0.000 0.495 104 R N 2.511 122.943 120.500 -0.113 0.000 2.409 104 R HA 0.326 4.658 4.340 -0.014 0.000 0.313 104 R C -1.148 175.084 176.300 -0.113 0.000 0.953 104 R CA -0.736 55.342 56.100 -0.037 0.000 0.849 104 R CB 1.337 31.627 30.300 -0.016 0.000 1.171 104 R HN 0.412 nan 8.270 nan 0.000 0.458 105 Y N 1.181 121.460 120.300 -0.035 0.000 2.336 105 Y HA 0.167 4.708 4.550 -0.015 0.000 0.335 105 Y C 0.737 176.552 175.900 -0.143 0.000 1.046 105 Y CA 0.034 58.081 58.100 -0.089 0.000 1.198 105 Y CB 1.572 39.985 38.460 -0.079 0.000 1.182 105 Y HN 0.360 nan 8.280 nan 0.000 0.502 106 T N 5.536 120.072 114.554 -0.030 0.000 2.770 106 T HA 0.438 4.780 4.350 -0.014 0.000 0.283 106 T C -0.359 174.284 174.700 -0.094 0.000 0.988 106 T CA -0.566 61.489 62.100 -0.076 0.000 0.957 106 T CB 0.311 69.132 68.868 -0.078 0.000 0.930 106 T HN 0.248 nan 8.240 nan 0.000 0.443 107 I N 3.538 124.037 120.570 -0.118 0.000 2.304 107 I HA 0.556 4.718 4.170 -0.014 0.000 0.291 107 I C 0.490 176.551 176.117 -0.092 0.000 1.018 107 I CA -0.877 60.349 61.300 -0.124 0.000 1.260 107 I CB 0.413 38.331 38.000 -0.136 0.000 1.390 107 I HN 0.639 nan 8.210 nan 0.000 0.475 108 A N 5.592 128.371 122.820 -0.068 0.000 2.340 108 A HA 0.958 5.270 4.320 -0.014 0.000 0.331 108 A C -0.484 177.082 177.584 -0.030 0.000 1.140 108 A CA -0.510 51.495 52.037 -0.054 0.000 0.801 108 A CB 1.634 20.609 19.000 -0.041 0.000 1.234 108 A HN 0.810 nan 8.150 nan 0.000 0.469 109 A N 0.899 123.698 122.820 -0.036 0.000 2.455 109 A HA 0.663 4.975 4.320 -0.014 0.000 0.300 109 A C -1.566 176.020 177.584 0.003 0.000 1.040 109 A CA -0.393 51.640 52.037 -0.006 0.000 0.697 109 A CB 1.332 20.296 19.000 -0.061 0.000 1.265 109 A HN 1.660 nan 8.150 nan 0.000 0.407 110 L N 3.105 124.370 121.223 0.070 0.000 2.316 110 L HA 0.646 4.978 4.340 -0.014 0.000 0.280 110 L C -1.301 175.672 176.870 0.172 0.000 1.006 110 L CA -0.249 54.645 54.840 0.090 0.000 0.836 110 L CB 0.797 42.908 42.059 0.087 0.000 1.221 110 L HN 0.611 nan 8.230 nan 0.000 0.418 111 L N 4.295 125.632 121.223 0.189 0.000 2.289 111 L HA 0.658 4.990 4.340 -0.014 0.000 0.285 111 L C 0.148 177.356 176.870 0.563 0.000 1.049 111 L CA -0.275 54.785 54.840 0.367 0.000 0.804 111 L CB 1.515 43.745 42.059 0.285 0.000 1.195 111 L HN 0.631 nan 8.230 nan 0.000 0.428 112 S N 2.266 118.279 115.700 0.522 0.000 2.671 112 S HA 0.470 4.931 4.470 -0.014 0.000 0.299 112 S C -2.043 172.560 174.600 0.006 0.000 1.116 112 S CA -1.052 57.325 58.200 0.295 0.000 0.912 112 S CB 2.281 65.579 63.200 0.163 0.000 1.130 112 S HN 0.351 nan 8.310 nan 0.000 0.501 113 P HA -0.012 nan 4.420 nan 0.000 0.217 113 P C 0.114 177.367 177.300 -0.079 0.000 1.150 113 P CA 1.273 63.979 63.100 -0.657 0.000 0.832 113 P CB 0.068 31.459 31.700 -0.516 0.000 0.787 114 Y N -1.255 119.004 120.300 -0.069 0.000 2.584 114 Y HA 0.305 4.845 4.550 -0.018 0.000 0.254 114 Y C 0.844 176.805 175.900 0.102 0.000 1.177 114 Y CA -0.218 57.866 58.100 -0.026 0.000 1.216 114 Y CB 0.185 38.533 38.460 -0.186 0.000 1.172 114 Y HN -0.078 nan 8.280 nan 0.000 0.529 115 S N -0.644 115.257 115.700 0.336 0.000 2.596 115 S HA 0.737 5.198 4.470 -0.014 0.000 0.270 115 S C -1.435 173.358 174.600 0.321 0.000 1.155 115 S CA -0.715 57.647 58.200 0.271 0.000 0.827 115 S CB 1.798 65.069 63.200 0.118 0.000 1.130 115 S HN 0.189 nan 8.310 nan 0.000 0.467 116 Y N -1.318 119.043 120.300 0.102 0.000 2.581 116 Y HA 0.837 5.385 4.550 -0.005 0.000 0.337 116 Y C -0.634 175.288 175.900 0.037 0.000 1.108 116 Y CA -0.884 57.253 58.100 0.061 0.000 1.033 116 Y CB 1.197 39.665 38.460 0.012 0.000 1.318 116 Y HN 0.832 nan 8.280 nan 0.000 0.459 117 S N 1.414 117.235 115.700 0.202 0.000 2.509 117 S HA 0.773 5.234 4.470 -0.014 0.000 0.297 117 S C -0.961 173.749 174.600 0.184 0.000 1.118 117 S CA -0.114 58.158 58.200 0.121 0.000 1.074 117 S CB 1.509 64.756 63.200 0.078 0.000 1.038 117 S HN 1.004 nan 8.310 nan 0.000 0.498 118 T N 2.148 116.785 114.554 0.139 0.000 2.916 118 T HA 0.654 4.996 4.350 -0.014 0.000 0.305 118 T C -1.003 173.730 174.700 0.054 0.000 1.119 118 T CA -0.317 61.847 62.100 0.107 0.000 1.008 118 T CB 1.862 70.821 68.868 0.152 0.000 1.129 118 T HN 0.704 nan 8.240 nan 0.000 0.480 119 T N 1.360 115.927 114.554 0.020 0.000 2.841 119 T HA 0.807 5.149 4.350 -0.014 0.000 0.296 119 T C -1.632 173.049 174.700 -0.032 0.000 1.166 119 T CA -0.228 61.872 62.100 0.000 0.000 1.007 119 T CB 1.413 70.281 68.868 0.000 0.000 1.253 119 T HN 0.970 nan 8.240 nan 0.000 0.511 120 A N 1.632 124.428 122.820 -0.040 0.000 2.355 120 A HA 0.776 5.088 4.320 -0.014 0.000 0.317 120 A C -1.186 176.363 177.584 -0.058 0.000 1.094 120 A CA -0.526 51.469 52.037 -0.069 0.000 0.764 120 A CB 1.463 20.413 19.000 -0.083 0.000 1.230 120 A HN 0.691 nan 8.150 nan 0.000 0.448 121 V N 2.868 122.740 119.914 -0.070 0.000 2.378 121 V HA 0.438 4.549 4.120 -0.014 0.000 0.288 121 V C -0.586 175.439 176.094 -0.115 0.000 1.016 121 V CA -0.459 61.797 62.300 -0.074 0.000 0.840 121 V CB 1.319 33.107 31.823 -0.059 0.000 0.994 121 V HN 0.626 nan 8.190 nan 0.000 0.431 122 V N 4.943 124.769 119.914 -0.148 0.000 2.350 122 V HA 0.684 4.795 4.120 -0.014 0.000 0.285 122 V C 0.321 176.302 176.094 -0.189 0.000 1.014 122 V CA -0.190 61.950 62.300 -0.267 0.000 0.831 122 V CB 1.582 33.204 31.823 -0.334 0.000 1.000 122 V HN 1.026 nan 8.190 nan 0.000 0.433 123 T N 0.000 114.450 114.554 -0.174 0.000 3.816 123 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 123 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 123 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658