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 1ayc_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRWFHPNITG VEAENLLLTR GVDGSFLARP SKSNPGDFTL SVRRNGAVTH DATA SEQUENCE IKIQNTGDYY DLYGGEKFAT LAELVQYYME HHGQLKEKNG DVIELKYPLN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.857 176.300 -0.738 0.000 0.893 4 R CA 0.000 55.693 56.100 -0.678 0.000 0.921 4 R CB 0.000 29.589 30.300 -1.185 0.000 0.687 5 R N 1.761 121.940 120.500 -0.535 0.000 2.235 5 R HA 0.036 4.378 4.340 0.002 0.000 0.213 5 R C 1.633 177.724 176.300 -0.348 0.000 1.059 5 R CA 2.117 58.002 56.100 -0.359 0.000 0.997 5 R CB -0.699 29.497 30.300 -0.174 0.000 0.884 5 R HN 1.241 nan 8.270 nan 0.000 0.462 6 W N -2.477 118.769 121.300 -0.089 0.000 3.180 6 W HA 0.284 4.945 4.660 0.002 0.000 0.254 6 W C -0.137 176.376 176.519 -0.011 0.000 1.318 6 W CA -1.051 56.242 57.345 -0.086 0.000 1.608 6 W CB -0.514 28.857 29.460 -0.148 0.000 1.124 6 W HN 0.121 nan 8.180 nan 0.000 0.694 7 F N 3.775 123.458 119.950 -0.446 0.000 2.404 7 F HA 0.342 4.870 4.527 0.002 0.000 0.358 7 F C -0.060 175.538 175.800 -0.337 0.000 1.120 7 F CA -0.969 56.851 58.000 -0.301 0.000 1.144 7 F CB 0.312 38.947 39.000 -0.610 0.000 1.133 7 F HN -0.119 nan 8.300 nan 0.000 0.495 8 H N 8.246 126.937 119.070 -0.632 0.000 2.638 8 H HA 0.232 4.789 4.556 0.002 0.000 0.303 8 H C -1.948 172.992 175.328 -0.647 0.000 1.034 8 H CA -1.554 54.217 56.048 -0.463 0.000 1.225 8 H CB 1.556 31.196 29.762 -0.203 0.000 1.394 8 H HN 0.446 nan 8.280 nan 0.000 0.477 9 P HA -0.071 nan 4.420 nan 0.000 0.217 9 P C 0.398 177.654 177.300 -0.074 0.000 1.154 9 P CA 0.855 63.774 63.100 -0.301 0.000 0.841 9 P CB 0.502 32.187 31.700 -0.024 0.000 0.790 10 N N -0.117 118.559 118.700 -0.039 0.000 2.813 10 N HA 0.262 5.003 4.740 0.002 0.000 0.282 10 N C -0.942 174.569 175.510 0.003 0.000 1.748 10 N CA -0.151 52.901 53.050 0.004 0.000 0.860 10 N CB 0.580 39.076 38.487 0.016 0.000 1.204 10 N HN 0.123 nan 8.380 nan 0.000 0.490 11 I N 0.580 121.149 120.570 -0.002 0.000 2.686 11 I HA 0.251 4.422 4.170 0.002 0.000 0.295 11 I C -0.204 175.912 176.117 -0.002 0.000 1.114 11 I CA -0.546 60.751 61.300 -0.004 0.000 1.038 11 I CB 2.596 40.590 38.000 -0.010 0.000 1.238 11 I HN 0.068 nan 8.210 nan 0.000 0.420 12 T N 3.355 117.905 114.554 -0.007 0.000 2.899 12 T HA 0.163 4.514 4.350 0.002 0.000 0.284 12 T C 1.306 175.997 174.700 -0.015 0.000 1.004 12 T CA -0.187 61.905 62.100 -0.013 0.000 1.043 12 T CB 1.528 70.388 68.868 -0.013 0.000 1.013 12 T HN 0.854 nan 8.240 nan 0.000 0.518 13 G N 0.604 109.372 108.800 -0.052 0.000 2.475 13 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 13 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 13 G C 1.490 176.411 174.900 0.035 0.000 1.125 13 G CA 0.706 45.758 45.100 -0.080 0.000 0.755 13 G HN 0.556 nan 8.290 nan 0.000 0.565 14 V N 0.391 120.309 119.914 0.007 0.000 2.295 14 V HA -0.120 4.001 4.120 0.002 0.000 0.246 14 V C 2.672 178.777 176.094 0.018 0.000 1.049 14 V CA 1.962 64.275 62.300 0.021 0.000 1.024 14 V CB -0.262 31.564 31.823 0.004 0.000 0.648 14 V HN 0.322 nan 8.190 nan 0.000 0.447 15 E N -0.214 119.987 120.200 0.001 0.000 2.358 15 E HA -0.054 4.297 4.350 0.002 0.000 0.195 15 E C 2.173 178.754 176.600 -0.033 0.000 1.010 15 E CA 1.012 57.402 56.400 -0.017 0.000 0.856 15 E CB 0.086 29.771 29.700 -0.025 0.000 0.795 15 E HN 0.554 nan 8.360 nan 0.000 0.504 16 A N 0.981 123.799 122.820 -0.003 0.000 1.872 16 A HA -0.137 4.184 4.320 0.002 0.000 0.214 16 A C 1.972 179.563 177.584 0.011 0.000 1.187 16 A CA 1.150 53.183 52.037 -0.006 0.000 0.614 16 A CB -0.312 18.747 19.000 0.097 0.000 0.826 16 A HN 0.187 nan 8.150 nan 0.000 0.442 17 E N -0.070 120.167 120.200 0.061 0.000 2.110 17 E HA -0.192 4.159 4.350 0.002 0.000 0.193 17 E C 1.967 178.568 176.600 0.002 0.000 0.988 17 E CA 0.879 57.298 56.400 0.032 0.000 0.804 17 E CB -0.210 29.531 29.700 0.069 0.000 0.745 17 E HN 0.641 nan 8.360 nan 0.000 0.458 18 N N 1.279 119.977 118.700 -0.004 0.000 2.025 18 N HA -0.181 4.560 4.740 0.002 0.000 0.194 18 N C 1.937 177.431 175.510 -0.028 0.000 1.044 18 N CA 1.225 54.267 53.050 -0.015 0.000 0.851 18 N CB -0.153 38.324 38.487 -0.017 0.000 1.036 18 N HN 0.144 nan 8.380 nan 0.000 0.422 19 L N 0.871 122.063 121.223 -0.050 0.000 1.994 19 L HA -0.146 4.196 4.340 0.002 0.000 0.208 19 L C 2.588 179.427 176.870 -0.053 0.000 1.071 19 L CA 0.940 55.739 54.840 -0.069 0.000 0.745 19 L CB -0.502 41.472 42.059 -0.140 0.000 0.892 19 L HN 0.202 nan 8.230 nan 0.000 0.431 20 L N -0.630 120.564 121.223 -0.049 0.000 2.191 20 L HA -0.213 4.128 4.340 0.002 0.000 0.212 20 L C 2.295 179.155 176.870 -0.017 0.000 1.103 20 L CA 0.929 55.752 54.840 -0.029 0.000 0.769 20 L CB -0.245 41.798 42.059 -0.025 0.000 0.908 20 L HN 0.317 nan 8.230 nan 0.000 0.438 21 L N -1.276 119.937 121.223 -0.017 0.000 2.307 21 L HA -0.036 4.305 4.340 0.002 0.000 0.211 21 L C 2.520 179.384 176.870 -0.011 0.000 1.099 21 L CA 1.141 55.974 54.840 -0.011 0.000 0.816 21 L CB -0.388 41.666 42.059 -0.009 0.000 0.952 21 L HN 0.367 nan 8.230 nan 0.000 0.455 22 T N -4.033 110.512 114.554 -0.015 0.000 3.033 22 T HA 0.066 4.417 4.350 0.002 0.000 0.248 22 T C 1.895 176.585 174.700 -0.016 0.000 1.040 22 T CA -0.069 62.022 62.100 -0.014 0.000 1.133 22 T CB 0.127 68.986 68.868 -0.014 0.000 0.895 22 T HN 0.084 nan 8.240 nan 0.000 0.465 23 R N 1.211 121.699 120.500 -0.020 0.000 2.335 23 R HA 0.384 4.725 4.340 0.002 0.000 0.210 23 R C 1.246 177.534 176.300 -0.019 0.000 0.892 23 R CA 0.278 56.366 56.100 -0.020 0.000 1.048 23 R CB 0.426 30.713 30.300 -0.022 0.000 1.067 23 R HN 0.490 nan 8.270 nan 0.000 0.524 24 G N 0.872 109.664 108.800 -0.014 0.000 2.552 24 G HA2 0.480 4.441 3.960 0.002 0.000 0.318 24 G HA3 0.480 4.441 3.960 0.002 0.000 0.318 24 G C -0.307 174.594 174.900 0.001 0.000 1.240 24 G CA -0.307 44.793 45.100 -0.001 0.000 1.002 24 G HN -0.011 nan 8.290 nan 0.000 0.493 25 V N -2.808 117.120 119.914 0.023 0.000 3.074 25 V HA 0.558 4.679 4.120 0.002 0.000 0.314 25 V C -0.913 175.243 176.094 0.103 0.000 1.117 25 V CA -1.337 60.984 62.300 0.035 0.000 1.014 25 V CB 2.053 33.865 31.823 -0.018 0.000 1.057 25 V HN 0.516 nan 8.190 nan 0.000 0.438 26 D N 1.678 122.138 120.400 0.099 0.000 2.401 26 D HA 0.477 5.118 4.640 0.002 0.000 0.254 26 D C 1.103 177.505 176.300 0.171 0.000 1.192 26 D CA 1.854 55.913 54.000 0.099 0.000 0.885 26 D CB 0.973 41.809 40.800 0.061 0.000 1.147 26 D HN 1.464 nan 8.370 nan 0.000 0.478 27 G N 1.646 110.513 108.800 0.112 0.000 2.205 27 G HA2 -0.207 3.754 3.960 0.002 0.000 0.180 27 G HA3 -0.207 3.754 3.960 0.002 0.000 0.180 27 G C 0.417 175.409 174.900 0.154 0.000 1.004 27 G CA -0.220 44.897 45.100 0.027 0.000 0.670 27 G HN 0.478 nan 8.290 nan 0.000 0.496 28 S N 0.395 116.238 115.700 0.238 0.000 2.584 28 S HA 0.805 5.276 4.470 0.002 0.000 0.273 28 S C -0.217 174.502 174.600 0.199 0.000 1.311 28 S CA 0.429 58.757 58.200 0.214 0.000 1.034 28 S CB 0.859 64.134 63.200 0.124 0.000 0.939 28 S HN 1.276 nan 8.310 nan 0.000 0.513 29 F N 0.190 120.167 119.950 0.046 0.000 2.711 29 F HA 0.858 5.386 4.527 0.001 0.000 0.313 29 F C -1.680 174.182 175.800 0.104 0.000 1.141 29 F CA -1.585 56.428 58.000 0.022 0.000 0.941 29 F CB 0.762 39.733 39.000 -0.047 0.000 1.349 29 F HN 0.481 nan 8.300 nan 0.000 0.464 30 L N -0.205 121.128 121.223 0.183 0.000 2.622 30 L HA 1.022 5.363 4.340 0.002 0.000 0.258 30 L C -1.362 175.751 176.870 0.405 0.000 0.996 30 L CA -1.236 53.764 54.840 0.267 0.000 0.858 30 L CB 1.492 43.680 42.059 0.214 0.000 1.449 30 L HN 1.154 nan 8.230 nan 0.000 0.411 31 A N 0.932 124.063 122.820 0.519 0.000 2.337 31 A HA 1.027 5.348 4.320 0.002 0.000 0.329 31 A C -0.447 177.296 177.584 0.265 0.000 1.146 31 A CA -0.595 51.715 52.037 0.455 0.000 0.800 31 A CB 1.182 20.567 19.000 0.642 0.000 1.220 31 A HN 0.946 nan 8.150 nan 0.000 0.472 32 R N 1.326 121.967 120.500 0.235 0.000 2.846 32 R HA 0.758 5.099 4.340 0.002 0.000 0.263 32 R C -3.111 173.393 176.300 0.341 0.000 1.080 32 R CA -1.883 54.266 56.100 0.083 0.000 0.961 32 R CB 1.060 31.403 30.300 0.071 0.000 1.231 32 R HN 0.441 nan 8.270 nan 0.000 0.465 33 P HA 0.109 nan 4.420 nan 0.000 0.279 33 P C -0.686 176.690 177.300 0.126 0.000 1.252 33 P CA -0.369 62.911 63.100 0.299 0.000 0.811 33 P CB 1.652 33.499 31.700 0.244 0.000 1.035 34 S N 0.223 115.948 115.700 0.041 0.000 2.580 34 S HA 0.384 4.855 4.470 0.002 0.000 0.274 34 S C 1.476 176.075 174.600 -0.002 0.000 1.329 34 S CA 0.021 58.232 58.200 0.019 0.000 1.036 34 S CB 0.286 63.486 63.200 -0.001 0.000 0.919 34 S HN 0.567 nan 8.310 nan 0.000 0.515 35 K N 1.559 121.952 120.400 -0.012 0.000 2.141 35 K HA 0.045 4.366 4.320 0.002 0.000 0.202 35 K C 2.249 178.838 176.600 -0.018 0.000 1.045 35 K CA 1.308 57.584 56.287 -0.018 0.000 0.971 35 K CB -1.274 31.207 32.500 -0.032 0.000 0.795 35 K HN 0.769 nan 8.250 nan 0.000 0.459 36 S N 0.741 116.429 115.700 -0.021 0.000 2.406 36 S HA -0.045 4.426 4.470 0.002 0.000 0.228 36 S C 0.764 175.356 174.600 -0.014 0.000 1.020 36 S CA 0.796 58.985 58.200 -0.019 0.000 0.965 36 S CB -0.242 62.944 63.200 -0.023 0.000 0.798 36 S HN 0.621 nan 8.310 nan 0.000 0.488 37 N N 2.449 121.142 118.700 -0.012 0.000 2.851 37 N HA 0.360 5.101 4.740 0.002 0.000 0.248 37 N C -3.229 172.260 175.510 -0.035 0.000 1.221 37 N CA -1.560 51.482 53.050 -0.013 0.000 0.847 37 N CB 1.389 39.881 38.487 0.009 0.000 1.150 37 N HN 0.166 nan 8.380 nan 0.000 0.507 38 P HA 0.037 nan 4.420 nan 0.000 0.263 38 P C 0.997 178.261 177.300 -0.060 0.000 1.195 38 P CA 0.935 64.014 63.100 -0.036 0.000 0.762 38 P CB 0.717 32.407 31.700 -0.017 0.000 0.799 39 G N 1.954 110.698 108.800 -0.092 0.000 2.238 39 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 39 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 39 G C 0.106 174.802 174.900 -0.340 0.000 0.996 39 G CA -0.269 44.753 45.100 -0.129 0.000 0.632 39 G HN 0.487 nan 8.290 nan 0.000 0.503 40 D N -0.330 119.835 120.400 -0.393 0.000 2.549 40 D HA 0.785 5.426 4.640 0.002 0.000 0.270 40 D C 0.083 175.854 176.300 -0.883 0.000 1.181 40 D CA -0.112 53.533 54.000 -0.592 0.000 1.070 40 D CB 0.611 41.301 40.800 -0.183 0.000 1.154 40 D HN 0.064 nan 8.370 nan 0.000 0.602 41 F N -0.996 119.089 119.950 0.225 0.000 2.631 41 F HA 0.612 5.139 4.527 0.001 0.000 0.328 41 F C 0.213 176.141 175.800 0.213 0.000 1.067 41 F CA -0.647 57.499 58.000 0.244 0.000 0.969 41 F CB 1.849 41.041 39.000 0.320 0.000 1.332 41 F HN -0.095 nan 8.300 nan 0.000 0.490 42 T N 1.938 116.752 114.554 0.433 0.000 2.952 42 T HA 0.508 4.859 4.350 0.002 0.000 0.305 42 T C -1.029 173.849 174.700 0.297 0.000 1.064 42 T CA -0.599 61.680 62.100 0.298 0.000 1.008 42 T CB 1.418 70.409 68.868 0.205 0.000 1.078 42 T HN 0.358 nan 8.240 nan 0.000 0.459 43 L N 2.582 123.948 121.223 0.239 0.000 2.260 43 L HA 0.457 4.798 4.340 0.002 0.000 0.289 43 L C 0.222 177.209 176.870 0.194 0.000 1.057 43 L CA -0.477 54.485 54.840 0.203 0.000 0.811 43 L CB 1.041 43.151 42.059 0.085 0.000 1.184 43 L HN 0.587 nan 8.230 nan 0.000 0.429 44 S N 2.932 118.757 115.700 0.207 0.000 2.423 44 S HA 0.443 4.914 4.470 0.002 0.000 0.317 44 S C 0.010 174.643 174.600 0.055 0.000 1.065 44 S CA -0.543 57.715 58.200 0.098 0.000 1.111 44 S CB 1.140 64.438 63.200 0.163 0.000 0.968 44 S HN 0.257 nan 8.310 nan 0.000 0.474 45 V N 3.647 123.557 119.914 -0.006 0.000 2.713 45 V HA 0.543 4.664 4.120 0.002 0.000 0.307 45 V C 0.323 176.405 176.094 -0.019 0.000 1.052 45 V CA -0.992 61.328 62.300 0.034 0.000 0.967 45 V CB 1.732 33.544 31.823 -0.017 0.000 1.019 45 V HN 0.710 nan 8.190 nan 0.000 0.459 46 R N 2.820 123.329 120.500 0.015 0.000 2.437 46 R HA 0.687 5.028 4.340 0.002 0.000 0.310 46 R C -0.663 175.636 176.300 -0.003 0.000 0.955 46 R CA -0.623 55.475 56.100 -0.004 0.000 0.851 46 R CB 1.121 31.432 30.300 0.019 0.000 1.161 46 R HN 0.819 nan 8.270 nan 0.000 0.446 47 R N 3.293 123.782 120.500 -0.018 0.000 2.651 47 R HA 0.217 4.558 4.340 0.002 0.000 0.278 47 R C -0.859 175.435 176.300 -0.011 0.000 1.010 47 R CA -0.595 55.496 56.100 -0.016 0.000 0.896 47 R CB 1.141 31.424 30.300 -0.029 0.000 1.211 47 R HN 0.839 nan 8.270 nan 0.000 0.456 48 N N 2.396 121.094 118.700 -0.003 0.000 2.678 48 N HA -0.220 4.521 4.740 0.002 0.000 0.268 48 N C 0.585 176.094 175.510 -0.002 0.000 1.010 48 N CA 1.611 54.661 53.050 -0.000 0.000 0.784 48 N CB -0.997 37.488 38.487 -0.003 0.000 0.905 48 N HN 1.061 nan 8.380 nan 0.000 0.552 49 G N -2.115 106.686 108.800 0.001 0.000 2.216 49 G HA2 -0.179 3.782 3.960 0.002 0.000 0.269 49 G HA3 -0.179 3.782 3.960 0.002 0.000 0.269 49 G C 0.280 175.175 174.900 -0.007 0.000 0.981 49 G CA 1.365 46.464 45.100 -0.001 0.000 0.658 49 G HN 1.203 nan 8.290 nan 0.000 0.539 50 A N -1.429 121.383 122.820 -0.015 0.000 2.430 50 A HA 0.875 5.196 4.320 0.002 0.000 0.300 50 A C -0.317 177.238 177.584 -0.049 0.000 1.124 50 A CA -0.133 51.889 52.037 -0.025 0.000 0.766 50 A CB 2.016 21.003 19.000 -0.021 0.000 1.328 50 A HN 1.056 nan 8.150 nan 0.000 0.424 51 V N 1.062 120.930 119.914 -0.077 0.000 2.472 51 V HA 0.591 4.712 4.120 0.002 0.000 0.290 51 V C 0.167 176.116 176.094 -0.242 0.000 1.037 51 V CA -0.177 62.027 62.300 -0.161 0.000 0.908 51 V CB 1.465 33.177 31.823 -0.186 0.000 0.985 51 V HN 0.960 nan 8.190 nan 0.000 0.454 52 T N 3.663 118.054 114.554 -0.271 0.000 2.912 52 T HA 0.577 4.928 4.350 0.002 0.000 0.288 52 T C -0.853 173.653 174.700 -0.324 0.000 1.030 52 T CA -0.504 61.466 62.100 -0.216 0.000 1.020 52 T CB 1.129 69.941 68.868 -0.093 0.000 1.056 52 T HN 0.659 nan 8.240 nan 0.000 0.480 53 H N 1.240 120.322 119.070 0.020 0.000 2.609 53 H HA 0.504 5.061 4.556 0.003 0.000 0.344 53 H C -0.807 174.541 175.328 0.033 0.000 1.040 53 H CA -0.525 55.545 56.048 0.035 0.000 1.216 53 H CB 1.516 31.300 29.762 0.036 0.000 1.529 53 H HN 0.405 nan 8.280 nan 0.000 0.519 54 I N 3.549 124.210 120.570 0.152 0.000 2.418 54 I HA 0.151 4.322 4.170 0.002 0.000 0.287 54 I C -0.001 176.216 176.117 0.165 0.000 1.008 54 I CA -0.923 60.442 61.300 0.109 0.000 1.104 54 I CB 1.438 39.457 38.000 0.032 0.000 1.264 54 I HN 0.136 nan 8.210 nan 0.000 0.438 55 K N 6.750 127.266 120.400 0.192 0.000 2.350 55 K HA 0.468 4.790 4.320 0.002 0.000 0.279 55 K C -0.459 176.386 176.600 0.409 0.000 1.027 55 K CA -0.136 56.328 56.287 0.294 0.000 0.969 55 K CB 1.316 33.971 32.500 0.259 0.000 0.954 55 K HN 0.528 nan 8.250 nan 0.000 0.474 56 I N 2.232 123.017 120.570 0.358 0.000 2.378 56 I HA 0.111 4.282 4.170 0.002 0.000 0.291 56 I C 0.450 176.643 176.117 0.127 0.000 0.992 56 I CA -0.708 60.757 61.300 0.274 0.000 1.154 56 I CB 1.618 39.837 38.000 0.366 0.000 1.315 56 I HN 0.414 nan 8.210 nan 0.000 0.448 57 Q N 5.779 125.425 119.800 -0.256 0.000 2.295 57 Q HA 0.162 4.503 4.340 0.002 0.000 0.259 57 Q C -0.617 175.259 176.000 -0.205 0.000 0.976 57 Q CA -0.364 55.118 55.803 -0.534 0.000 0.923 57 Q CB 0.789 28.859 28.738 -1.113 0.000 1.185 57 Q HN 0.524 nan 8.270 nan 0.000 0.410 58 N N 2.476 121.048 118.700 -0.214 0.000 2.501 58 N HA 0.102 4.843 4.740 0.002 0.000 0.245 58 N C 0.039 175.290 175.510 -0.432 0.000 0.974 58 N CA -0.188 52.611 53.050 -0.418 0.000 0.941 58 N CB 1.420 39.751 38.487 -0.261 0.000 1.122 58 N HN 0.699 nan 8.380 nan 0.000 0.507 59 T N 0.072 114.266 114.554 -0.601 0.000 3.081 59 T HA 0.243 4.594 4.350 0.002 0.000 0.250 59 T C 1.262 175.725 174.700 -0.395 0.000 1.100 59 T CA 0.529 62.313 62.100 -0.528 0.000 1.038 59 T CB -0.082 68.309 68.868 -0.794 0.000 0.962 59 T HN 0.586 nan 8.240 nan 0.000 0.516 60 G N 1.214 109.779 108.800 -0.392 0.000 2.241 60 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 60 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 60 G C 0.506 175.279 174.900 -0.211 0.000 0.998 60 G CA 0.413 45.364 45.100 -0.248 0.000 0.621 60 G HN 0.580 nan 8.290 nan 0.000 0.519 61 D N -1.244 118.985 120.400 -0.285 0.000 2.423 61 D HA 0.430 5.071 4.640 0.002 0.000 0.208 61 D C 0.541 176.849 176.300 0.013 0.000 1.068 61 D CA 1.284 55.215 54.000 -0.116 0.000 0.860 61 D CB 0.379 41.151 40.800 -0.047 0.000 0.992 61 D HN 0.813 nan 8.370 nan 0.000 0.504 62 Y N -3.122 117.095 120.300 -0.139 0.000 2.852 62 Y HA 0.485 5.036 4.550 0.001 0.000 0.350 62 Y C -2.019 173.738 175.900 -0.238 0.000 1.272 62 Y CA -1.812 56.235 58.100 -0.088 0.000 1.086 62 Y CB 0.453 38.884 38.460 -0.047 0.000 1.408 62 Y HN -0.301 nan 8.280 nan 0.000 0.447 63 Y N 1.383 121.907 120.300 0.375 0.000 2.468 63 Y HA 0.642 5.193 4.550 0.002 0.000 0.342 63 Y C -0.562 175.613 175.900 0.458 0.000 1.021 63 Y CA -0.299 57.990 58.100 0.315 0.000 1.079 63 Y CB 1.987 40.622 38.460 0.291 0.000 1.226 63 Y HN 0.800 nan 8.280 nan 0.000 0.460 64 D N -0.061 120.623 120.400 0.473 0.000 2.713 64 D HA 0.153 4.794 4.640 0.002 0.000 0.306 64 D C -1.539 174.890 176.300 0.216 0.000 1.299 64 D CA -0.670 53.565 54.000 0.392 0.000 0.823 64 D CB 0.708 41.653 40.800 0.242 0.000 1.353 64 D HN 0.458 nan 8.370 nan 0.000 0.447 65 L N 0.688 122.043 121.223 0.219 0.000 2.990 65 L HA 0.281 4.622 4.340 0.002 0.000 0.231 65 L C -0.305 176.722 176.870 0.261 0.000 1.341 65 L CA -0.703 54.248 54.840 0.186 0.000 1.208 65 L CB -1.226 40.900 42.059 0.112 0.000 1.571 65 L HN 0.406 nan 8.230 nan 0.000 0.453 66 Y N -0.386 119.997 120.300 0.139 0.000 3.054 66 Y HA -0.186 4.365 4.550 0.002 0.000 0.210 66 Y C 1.098 177.050 175.900 0.087 0.000 1.212 66 Y CA 0.941 59.105 58.100 0.107 0.000 1.118 66 Y CB -1.592 36.912 38.460 0.073 0.000 1.292 66 Y HN 0.617 nan 8.280 nan 0.000 0.533 67 G N -2.137 106.765 108.800 0.169 0.000 2.326 67 G HA2 0.594 4.555 3.960 0.002 0.000 0.413 67 G HA3 0.594 4.555 3.960 0.002 0.000 0.413 67 G C -0.198 174.757 174.900 0.092 0.000 1.444 67 G CA 0.080 45.245 45.100 0.109 0.000 1.002 67 G HN 1.631 nan 8.290 nan 0.000 0.649 68 G N -0.351 108.471 108.800 0.037 0.000 2.526 68 G HA2 0.396 4.357 3.960 0.002 0.000 0.250 68 G HA3 0.396 4.357 3.960 0.002 0.000 0.250 68 G C -0.275 174.543 174.900 -0.137 0.000 1.289 68 G CA 0.427 45.548 45.100 0.035 0.000 0.947 68 G HN 1.354 nan 8.290 nan 0.000 0.517 69 E N 0.923 120.950 120.200 -0.289 0.000 2.404 69 E HA 0.471 4.822 4.350 0.002 0.000 0.261 69 E C 0.791 176.851 176.600 -0.900 0.000 1.074 69 E CA 0.256 56.242 56.400 -0.689 0.000 0.917 69 E CB 0.457 29.486 29.700 -1.118 0.000 0.965 69 E HN 0.654 nan 8.360 nan 0.000 0.433 70 K N 1.288 121.106 120.400 -0.969 0.000 2.208 70 K HA 0.595 4.917 4.320 0.002 0.000 0.247 70 K C -0.979 175.087 176.600 -0.892 0.000 0.953 70 K CA -0.678 55.131 56.287 -0.797 0.000 0.837 70 K CB 1.291 33.274 32.500 -0.863 0.000 1.131 70 K HN 0.190 nan 8.250 nan 0.000 0.431 71 F N -0.419 119.564 119.950 0.054 0.000 2.593 71 F HA 0.476 5.004 4.527 0.002 0.000 0.320 71 F C 0.882 176.826 175.800 0.239 0.000 1.060 71 F CA -0.934 57.129 58.000 0.106 0.000 0.940 71 F CB 2.030 41.099 39.000 0.116 0.000 1.268 71 F HN 0.763 nan 8.300 nan 0.000 0.475 72 A N -0.129 122.921 122.820 0.384 0.000 1.984 72 A HA 0.247 4.568 4.320 0.002 0.000 0.214 72 A C 0.709 178.559 177.584 0.443 0.000 1.173 72 A CA 1.283 53.520 52.037 0.333 0.000 0.673 72 A CB -0.441 18.680 19.000 0.201 0.000 0.830 72 A HN 0.719 nan 8.150 nan 0.000 0.453 73 T N -4.619 110.116 114.554 0.301 0.000 2.901 73 T HA 0.506 4.857 4.350 0.002 0.000 0.293 73 T C 0.579 175.086 174.700 -0.321 0.000 1.084 73 T CA -0.361 61.761 62.100 0.036 0.000 1.008 73 T CB 1.158 70.041 68.868 0.026 0.000 1.170 73 T HN 0.007 nan 8.240 nan 0.000 0.509 74 L N 1.661 122.472 121.223 -0.687 0.000 2.046 74 L HA 0.192 4.533 4.340 0.002 0.000 0.208 74 L C 2.766 179.532 176.870 -0.174 0.000 1.077 74 L CA 2.450 56.953 54.840 -0.563 0.000 0.747 74 L CB -1.221 40.522 42.059 -0.527 0.000 0.896 74 L HN 0.967 nan 8.230 nan 0.000 0.432 75 A N -1.195 121.629 122.820 0.007 0.000 2.019 75 A HA -0.239 4.082 4.320 0.002 0.000 0.219 75 A C 2.293 179.885 177.584 0.013 0.000 1.164 75 A CA 1.655 53.811 52.037 0.197 0.000 0.644 75 A CB -0.597 18.521 19.000 0.195 0.000 0.805 75 A HN 0.620 nan 8.150 nan 0.000 0.449 76 E N -0.245 119.915 120.200 -0.065 0.000 2.072 76 E HA -0.133 4.218 4.350 0.002 0.000 0.190 76 E C 1.955 178.311 176.600 -0.406 0.000 0.982 76 E CA 0.934 57.284 56.400 -0.083 0.000 0.803 76 E CB -0.209 29.533 29.700 0.071 0.000 0.755 76 E HN 0.594 nan 8.360 nan 0.000 0.453 77 L N 0.528 121.322 121.223 -0.715 0.000 1.989 77 L HA -0.188 4.153 4.340 0.002 0.000 0.211 77 L C 2.352 178.900 176.870 -0.538 0.000 1.071 77 L CA 1.271 55.368 54.840 -1.238 0.000 0.749 77 L CB -0.226 41.443 42.059 -0.650 0.000 0.890 77 L HN 0.078 nan 8.230 nan 0.000 0.431 78 V N -0.189 119.493 119.914 -0.386 0.000 2.407 78 V HA -0.328 3.793 4.120 0.002 0.000 0.248 78 V C 2.475 178.415 176.094 -0.255 0.000 1.055 78 V CA 2.169 64.226 62.300 -0.404 0.000 1.049 78 V CB -0.580 30.781 31.823 -0.771 0.000 0.662 78 V HN 0.618 nan 8.190 nan 0.000 0.455 79 Q N -1.203 118.501 119.800 -0.161 0.000 2.119 79 Q HA -0.234 4.107 4.340 0.002 0.000 0.201 79 Q C 2.222 178.199 176.000 -0.037 0.000 0.972 79 Q CA 1.902 57.674 55.803 -0.052 0.000 0.847 79 Q CB -0.198 28.547 28.738 0.011 0.000 0.903 79 Q HN 0.753 nan 8.270 nan 0.000 0.433 80 Y N -0.010 120.152 120.300 -0.230 0.000 2.089 80 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 80 Y C 1.667 177.459 175.900 -0.180 0.000 1.139 80 Y CA 2.073 60.050 58.100 -0.205 0.000 1.123 80 Y CB -0.525 37.713 38.460 -0.370 0.000 0.980 80 Y HN 0.162 nan 8.280 nan 0.000 0.493 81 Y N -0.449 119.872 120.300 0.035 0.000 2.256 81 Y HA -0.285 4.266 4.550 0.002 0.000 0.288 81 Y C 2.589 178.438 175.900 -0.086 0.000 1.155 81 Y CA 1.706 59.779 58.100 -0.046 0.000 1.203 81 Y CB -0.633 37.751 38.460 -0.126 0.000 0.980 81 Y HN 0.219 nan 8.280 nan 0.000 0.530 82 M N -0.775 118.819 119.600 -0.010 0.000 2.229 82 M HA -0.186 4.295 4.480 0.002 0.000 0.264 82 M C 1.502 177.805 176.300 0.005 0.000 1.063 82 M CA 1.614 56.936 55.300 0.036 0.000 1.114 82 M CB -0.136 32.470 32.600 0.011 0.000 1.387 82 M HN 0.255 nan 8.290 nan 0.000 0.420 83 E N -1.241 118.892 120.200 -0.112 0.000 2.447 83 E HA -0.028 4.324 4.350 0.002 0.000 0.195 83 E C -0.384 175.882 176.600 -0.557 0.000 1.028 83 E CA 0.356 56.579 56.400 -0.295 0.000 0.876 83 E CB 0.321 29.876 29.700 -0.243 0.000 0.885 83 E HN 0.520 nan 8.360 nan 0.000 0.500 84 H N -0.697 118.124 119.070 -0.415 0.000 2.541 84 H HA 0.226 4.783 4.556 0.001 0.000 0.246 84 H C -0.280 174.970 175.328 -0.131 0.000 1.341 84 H CA -0.288 55.534 56.048 -0.378 0.000 1.469 84 H CB 0.051 29.428 29.762 -0.642 0.000 1.472 84 H HN 0.159 nan 8.280 nan 0.000 0.503 85 H N 1.023 120.057 119.070 -0.059 0.000 2.561 85 H HA -0.038 4.519 4.556 0.002 0.000 0.278 85 H C 1.930 177.262 175.328 0.007 0.000 1.014 85 H CA 0.487 56.515 56.048 -0.034 0.000 1.211 85 H CB 0.642 30.361 29.762 -0.072 0.000 1.365 85 H HN 0.731 nan 8.280 nan 0.000 0.594 86 G N -0.027 108.847 108.800 0.123 0.000 2.880 86 G HA2 -0.110 3.851 3.960 0.002 0.000 0.209 86 G HA3 -0.110 3.851 3.960 0.002 0.000 0.209 86 G C 1.366 176.344 174.900 0.130 0.000 1.157 86 G CA -0.069 45.091 45.100 0.100 0.000 0.779 86 G HN 0.232 nan 8.290 nan 0.000 0.539 87 Q N -0.516 119.402 119.800 0.198 0.000 2.444 87 Q HA 0.175 4.516 4.340 0.002 0.000 0.206 87 Q C -0.005 176.208 176.000 0.355 0.000 0.948 87 Q CA 0.016 55.990 55.803 0.284 0.000 0.946 87 Q CB 0.525 29.475 28.738 0.353 0.000 1.027 87 Q HN 0.423 nan 8.270 nan 0.000 0.513 88 L N 1.038 122.392 121.223 0.218 0.000 2.318 88 L HA 0.367 4.708 4.340 0.002 0.000 0.277 88 L C -1.099 175.786 176.870 0.025 0.000 1.008 88 L CA -0.242 54.630 54.840 0.053 0.000 0.846 88 L CB 0.907 42.848 42.059 -0.196 0.000 1.220 88 L HN -0.219 nan 8.230 nan 0.000 0.423 89 K N 3.723 124.147 120.400 0.039 0.000 2.270 89 K HA 0.401 4.722 4.320 0.002 0.000 0.255 89 K C -0.678 175.933 176.600 0.018 0.000 0.936 89 K CA -0.481 55.823 56.287 0.029 0.000 0.809 89 K CB 1.799 34.326 32.500 0.044 0.000 1.131 89 K HN 0.625 nan 8.250 nan 0.000 0.427 90 E N 2.831 123.036 120.200 0.008 0.000 2.026 90 E HA 0.161 4.512 4.350 0.002 0.000 0.253 90 E C 0.552 177.159 176.600 0.011 0.000 1.056 90 E CA -0.304 56.100 56.400 0.006 0.000 0.927 90 E CB 0.575 30.274 29.700 -0.002 0.000 1.172 90 E HN 0.695 nan 8.360 nan 0.000 0.445 91 K N 3.320 123.730 120.400 0.017 0.000 11.179 91 K HA -0.359 3.962 4.320 0.002 0.000 0.530 91 K C 0.861 177.470 176.600 0.014 0.000 0.396 91 K CA 2.355 58.652 56.287 0.016 0.000 1.922 91 K CB -2.661 29.846 32.500 0.011 0.000 0.793 91 K HN 0.890 nan 8.250 nan 0.000 1.249 92 N N 1.870 120.576 118.700 0.010 0.000 3.105 92 N HA 0.299 5.040 4.740 0.002 0.000 0.309 92 N C 1.486 177.003 175.510 0.010 0.000 1.291 92 N CA 1.119 54.174 53.050 0.009 0.000 1.153 92 N CB 0.013 38.504 38.487 0.006 0.000 1.447 92 N HN 1.744 nan 8.380 nan 0.000 0.555 93 G N 0.999 109.807 108.800 0.014 0.000 2.587 93 G HA2 -0.347 3.614 3.960 0.002 0.000 0.246 93 G HA3 -0.347 3.614 3.960 0.002 0.000 0.246 93 G C -0.037 174.873 174.900 0.016 0.000 1.058 93 G CA 0.768 45.877 45.100 0.016 0.000 0.658 93 G HN 0.582 nan 8.290 nan 0.000 0.538 94 D N 1.005 121.411 120.400 0.010 0.000 2.425 94 D HA 0.366 5.007 4.640 0.002 0.000 0.247 94 D C 0.618 176.921 176.300 0.005 0.000 1.147 94 D CA 0.056 54.059 54.000 0.006 0.000 0.879 94 D CB 1.812 42.613 40.800 0.001 0.000 1.179 94 D HN 0.158 nan 8.370 nan 0.000 0.456 95 V N 3.758 123.676 119.914 0.006 0.000 2.546 95 V HA 0.229 4.350 4.120 0.002 0.000 0.284 95 V C 0.589 176.672 176.094 -0.017 0.000 1.050 95 V CA -0.463 61.841 62.300 0.006 0.000 0.981 95 V CB 1.016 32.851 31.823 0.020 0.000 0.990 95 V HN 0.305 nan 8.190 nan 0.000 0.474 96 I N 4.386 124.933 120.570 -0.037 0.000 2.382 96 I HA 0.440 4.611 4.170 0.002 0.000 0.285 96 I C -0.028 176.026 176.117 -0.104 0.000 1.007 96 I CA -0.501 60.757 61.300 -0.069 0.000 1.142 96 I CB 1.338 39.290 38.000 -0.081 0.000 1.289 96 I HN 0.573 nan 8.210 nan 0.000 0.453 97 E N 5.673 125.794 120.200 -0.132 0.000 2.259 97 E HA 0.360 4.711 4.350 0.002 0.000 0.281 97 E C -1.013 175.396 176.600 -0.318 0.000 1.027 97 E CA -0.812 55.448 56.400 -0.234 0.000 0.838 97 E CB 1.888 31.408 29.700 -0.301 0.000 1.066 97 E HN 0.344 nan 8.360 nan 0.000 0.401 98 L N 4.377 125.357 121.223 -0.404 0.000 2.270 98 L HA 0.146 4.487 4.340 0.002 0.000 0.286 98 L C 0.787 177.365 176.870 -0.487 0.000 1.059 98 L CA 0.532 55.035 54.840 -0.561 0.000 0.839 98 L CB 0.328 41.851 42.059 -0.894 0.000 1.221 98 L HN 0.490 nan 8.230 nan 0.000 0.431 99 K N 2.553 122.747 120.400 -0.343 0.000 2.344 99 K HA 0.235 4.556 4.320 0.002 0.000 0.200 99 K C -0.681 175.747 176.600 -0.287 0.000 1.132 99 K CA 0.342 56.278 56.287 -0.585 0.000 0.935 99 K CB 0.659 32.432 32.500 -1.211 0.000 1.089 99 K HN 0.174 nan 8.250 nan 0.000 0.496 100 Y N 1.450 121.911 120.300 0.267 0.000 2.327 100 Y HA 0.333 4.883 4.550 0.000 0.000 0.325 100 Y C -2.719 173.115 175.900 -0.109 0.000 0.999 100 Y CA -3.602 54.569 58.100 0.118 0.000 1.195 100 Y CB 0.947 39.437 38.460 0.049 0.000 1.132 100 Y HN -0.080 nan 8.280 nan 0.000 0.455 101 P HA -0.027 nan 4.420 nan 0.000 0.265 101 P C -0.385 176.795 177.300 -0.200 0.000 1.193 101 P CA -0.048 62.740 63.100 -0.520 0.000 0.765 101 P CB 0.810 32.480 31.700 -0.049 0.000 0.823 102 L N 5.270 126.369 121.223 -0.208 0.000 2.302 102 L HA 0.325 4.666 4.340 0.002 0.000 0.285 102 L C -0.026 176.907 176.870 0.104 0.000 1.090 102 L CA 0.479 55.304 54.840 -0.024 0.000 0.866 102 L CB -0.932 41.112 42.059 -0.025 0.000 1.244 102 L HN 0.480 nan 8.230 nan 0.000 0.435 103 N N 0.000 118.733 118.700 0.055 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.076 53.050 0.043 0.000 0.885 103 N CB 0.000 38.505 38.487 0.030 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667