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 3mdy_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMGVQVETIS PGDGRTFPKR GQTCVVHYTG MLEDGKKFDS SRDRNKPFKF DATA SEQUENCE MLGKQEVIRG WEEGVAQMSV GQRAKLTISP DYAYGATGHP GIIPPHATLV DATA SEQUENCE FDVELLKLE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.572 174.600 -0.046 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 M N 2.192 121.784 119.600 -0.013 0.000 2.476 1 M HA 0.389 4.869 4.480 -0.000 0.000 0.262 1 M C 2.111 178.382 176.300 -0.049 0.000 1.079 1 M CA 2.268 57.556 55.300 -0.020 0.000 1.104 1 M CB -1.833 30.773 32.600 0.011 0.000 1.409 1 M HN 1.405 nan 8.290 nan 0.000 0.467 2 G N -0.156 108.595 108.800 -0.082 0.000 2.422 2 G HA2 0.208 4.168 3.960 -0.000 0.000 0.218 2 G HA3 0.208 4.168 3.960 -0.000 0.000 0.218 2 G C 0.645 175.294 174.900 -0.418 0.000 1.146 2 G CA 1.314 46.303 45.100 -0.186 0.000 0.769 2 G HN 0.694 nan 8.290 nan 0.000 0.547 3 V N 1.346 120.958 119.914 -0.503 0.000 2.305 3 V HA 0.283 4.402 4.120 -0.000 0.000 0.275 3 V C -0.775 175.218 176.094 -0.168 0.000 1.020 3 V CA -0.672 61.419 62.300 -0.348 0.000 0.811 3 V CB 1.121 32.674 31.823 -0.449 0.000 1.031 3 V HN 0.340 nan 8.190 nan 0.000 0.439 4 Q N 3.217 122.962 119.800 -0.093 0.000 2.256 4 Q HA 0.639 4.979 4.340 -0.000 0.000 0.254 4 Q C -0.820 175.158 176.000 -0.035 0.000 0.916 4 Q CA -0.526 55.247 55.803 -0.050 0.000 0.932 4 Q CB 2.493 31.216 28.738 -0.025 0.000 1.207 4 Q HN 0.523 nan 8.270 nan 0.000 0.426 5 V N 2.991 122.888 119.914 -0.028 0.000 2.349 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 5 V C -0.584 175.505 176.094 -0.009 0.000 1.014 5 V CA -0.665 61.623 62.300 -0.020 0.000 0.826 5 V CB 1.190 33.001 31.823 -0.020 0.000 1.009 5 V HN 0.751 nan 8.190 nan 0.000 0.431 6 E N 2.760 122.956 120.200 -0.006 0.000 2.113 6 E HA 0.393 4.743 4.350 -0.000 0.000 0.273 6 E C -0.351 176.248 176.600 -0.003 0.000 0.924 6 E CA -0.569 55.830 56.400 -0.002 0.000 0.764 6 E CB 1.581 31.281 29.700 -0.000 0.000 1.104 6 E HN 0.574 nan 8.360 nan 0.000 0.406 7 T N 3.857 118.410 114.554 -0.001 0.000 2.916 7 T HA 0.065 4.415 4.350 -0.000 0.000 0.303 7 T C 1.186 175.884 174.700 -0.003 0.000 1.025 7 T CA -0.104 61.994 62.100 -0.003 0.000 1.142 7 T CB 0.588 69.457 68.868 0.001 0.000 0.947 7 T HN 0.383 nan 8.240 nan 0.000 0.544 8 I N 1.104 121.671 120.570 -0.005 0.000 2.947 8 I HA 0.151 4.321 4.170 -0.000 0.000 0.263 8 I C 1.244 177.357 176.117 -0.006 0.000 1.130 8 I CA 0.580 61.878 61.300 -0.005 0.000 1.448 8 I CB -0.179 37.819 38.000 -0.004 0.000 1.222 8 I HN 0.568 nan 8.210 nan 0.000 0.453 9 S N 2.620 118.315 115.700 -0.008 0.000 2.575 9 S HA 0.563 5.033 4.470 -0.000 0.000 0.278 9 S C -2.842 171.749 174.600 -0.014 0.000 1.139 9 S CA -1.214 56.980 58.200 -0.009 0.000 0.954 9 S CB 2.173 65.368 63.200 -0.009 0.000 1.054 9 S HN -0.166 nan 8.310 nan 0.000 0.483 10 P HA 0.339 nan 4.420 nan 0.000 0.274 10 P C 0.332 177.613 177.300 -0.032 0.000 1.231 10 P CA -0.038 63.051 63.100 -0.018 0.000 0.790 10 P CB 0.490 32.185 31.700 -0.008 0.000 0.951 11 G N 0.946 109.713 108.800 -0.054 0.000 2.583 11 G HA2 0.210 4.170 3.960 -0.000 0.000 0.280 11 G HA3 0.210 4.170 3.960 -0.000 0.000 0.280 11 G C 0.485 175.343 174.900 -0.070 0.000 1.376 11 G CA -0.327 44.724 45.100 -0.082 0.000 1.043 11 G HN 0.500 nan 8.290 nan 0.000 0.538 12 D N -1.904 118.443 120.400 -0.088 0.000 2.348 12 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 12 D C 1.737 178.019 176.300 -0.030 0.000 0.970 12 D CA 1.048 55.016 54.000 -0.054 0.000 0.889 12 D CB -0.491 40.278 40.800 -0.053 0.000 0.912 12 D HN 1.150 nan 8.370 nan 0.000 0.524 13 G N 0.433 109.198 108.800 -0.058 0.000 2.166 13 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.260 13 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.260 13 G C 1.197 176.241 174.900 0.239 0.000 0.986 13 G CA 0.683 45.825 45.100 0.069 0.000 0.683 13 G HN 0.518 nan 8.290 nan 0.000 0.527 14 R N -1.701 118.881 120.500 0.137 0.000 2.725 14 R HA 0.144 4.484 4.340 -0.000 0.000 0.207 14 R C 0.220 176.664 176.300 0.240 0.000 0.924 14 R CA 0.687 56.934 56.100 0.246 0.000 1.098 14 R CB 0.469 30.840 30.300 0.119 0.000 1.602 14 R HN 0.248 nan 8.270 nan 0.000 0.615 15 T N 1.839 116.400 114.554 0.012 0.000 2.794 15 T HA 0.389 4.739 4.350 -0.000 0.000 0.304 15 T C -0.754 173.856 174.700 -0.149 0.000 0.973 15 T CA 0.135 62.230 62.100 -0.009 0.000 0.972 15 T CB 0.081 68.919 68.868 -0.050 0.000 0.952 15 T HN -0.094 nan 8.240 nan 0.000 0.509 16 F N 4.172 124.111 119.950 -0.017 0.000 2.492 16 F HA 0.441 4.967 4.527 -0.000 0.000 0.327 16 F C -1.907 173.877 175.800 -0.026 0.000 1.079 16 F CA -2.836 55.153 58.000 -0.019 0.000 0.967 16 F CB 1.559 40.551 39.000 -0.012 0.000 1.169 16 F HN 0.292 nan 8.300 nan 0.000 0.472 17 P HA 0.096 nan 4.420 nan 0.000 0.267 17 P C -1.274 176.068 177.300 0.070 0.000 1.209 17 P CA -0.162 62.966 63.100 0.047 0.000 0.763 17 P CB 0.498 32.199 31.700 0.002 0.000 0.816 18 K N 2.398 122.818 120.400 0.034 0.000 2.098 18 K HA 0.359 4.678 4.320 -0.000 0.000 0.258 18 K C 0.563 177.170 176.600 0.011 0.000 0.973 18 K CA -1.019 55.285 56.287 0.028 0.000 0.898 18 K CB 1.420 33.931 32.500 0.020 0.000 1.057 18 K HN 0.362 nan 8.250 nan 0.000 0.447 19 R N 0.577 121.088 120.500 0.017 0.000 2.523 19 R HA -0.103 4.237 4.340 -0.000 0.000 0.281 19 R C 0.554 176.854 176.300 0.000 0.000 0.969 19 R CA 1.722 57.831 56.100 0.014 0.000 1.093 19 R CB -0.356 29.956 30.300 0.019 0.000 0.917 19 R HN 0.951 nan 8.270 nan 0.000 0.408 20 G N 2.498 111.293 108.800 -0.008 0.000 2.195 20 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 20 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 20 G C -0.115 174.762 174.900 -0.038 0.000 0.984 20 G CA 0.133 45.223 45.100 -0.017 0.000 0.633 20 G HN 0.625 nan 8.290 nan 0.000 0.525 21 Q N 0.917 120.685 119.800 -0.054 0.000 2.259 21 Q HA 0.508 4.847 4.340 -0.000 0.000 0.249 21 Q C -0.272 175.644 176.000 -0.141 0.000 0.914 21 Q CA -0.047 55.708 55.803 -0.080 0.000 0.904 21 Q CB 1.053 29.750 28.738 -0.069 0.000 1.213 21 Q HN 0.187 nan 8.270 nan 0.000 0.428 22 T N 2.362 116.830 114.554 -0.143 0.000 2.737 22 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 22 T C -0.198 174.351 174.700 -0.252 0.000 0.922 22 T CA -0.393 61.586 62.100 -0.202 0.000 1.079 22 T CB -0.192 68.593 68.868 -0.140 0.000 0.892 22 T HN 0.558 nan 8.240 nan 0.000 0.514 23 C N 4.392 123.423 119.300 -0.448 0.000 2.514 23 C HA 0.439 4.898 4.460 -0.000 0.000 0.392 23 C C 0.717 175.573 174.990 -0.223 0.000 1.294 23 C CA -0.999 57.778 59.018 -0.401 0.000 1.957 23 C CB -0.531 26.796 27.740 -0.690 0.000 2.541 23 C HN 0.624 nan 8.230 nan 0.000 0.569 24 V N 5.396 125.259 119.914 -0.086 0.000 2.357 24 V HA 0.584 4.704 4.120 -0.000 0.000 0.284 24 V C 0.154 176.290 176.094 0.070 0.000 1.018 24 V CA -0.159 62.139 62.300 -0.003 0.000 0.841 24 V CB 1.002 32.802 31.823 -0.038 0.000 0.991 24 V HN 0.813 nan 8.190 nan 0.000 0.437 25 V N 1.577 121.614 119.914 0.205 0.000 3.074 25 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 25 V C -0.868 175.373 176.094 0.245 0.000 1.117 25 V CA -0.725 61.724 62.300 0.248 0.000 1.014 25 V CB 2.420 34.460 31.823 0.362 0.000 1.057 25 V HN 0.754 nan 8.190 nan 0.000 0.438 26 H N 2.053 121.272 119.070 0.248 0.000 2.469 26 H HA 0.709 5.265 4.556 -0.000 0.000 0.342 26 H C -1.299 174.191 175.328 0.271 0.000 1.115 26 H CA -0.085 56.092 56.048 0.215 0.000 1.204 26 H CB 1.720 31.538 29.762 0.093 0.000 1.492 26 H HN 0.928 nan 8.280 nan 0.000 0.499 27 Y N -0.584 119.908 120.300 0.320 0.000 2.562 27 Y HA 0.592 5.142 4.550 -0.001 0.000 0.345 27 Y C -1.201 174.802 175.900 0.172 0.000 1.045 27 Y CA -0.899 57.350 58.100 0.249 0.000 1.028 27 Y CB 1.317 40.015 38.460 0.397 0.000 1.297 27 Y HN 0.324 nan 8.280 nan 0.000 0.463 28 T N 2.323 117.008 114.554 0.218 0.000 2.841 28 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 28 T C -0.256 174.460 174.700 0.026 0.000 0.991 28 T CA -0.534 61.579 62.100 0.022 0.000 0.966 28 T CB 1.339 70.160 68.868 -0.078 0.000 0.962 28 T HN 1.102 nan 8.240 nan 0.000 0.438 29 G N 2.656 111.283 108.800 -0.288 0.000 2.379 29 G HA2 0.718 4.677 3.960 -0.000 0.000 0.327 29 G HA3 0.718 4.677 3.960 -0.000 0.000 0.327 29 G C -0.885 173.190 174.900 -1.373 0.000 1.145 29 G CA -0.677 43.766 45.100 -1.095 0.000 0.905 29 G HN 0.600 nan 8.290 nan 0.000 0.466 30 M N 1.417 120.528 119.600 -0.814 0.000 2.550 30 M HA 0.406 4.886 4.480 -0.000 0.000 0.292 30 M C -0.181 176.192 176.300 0.121 0.000 1.221 30 M CA -0.631 54.506 55.300 -0.271 0.000 0.873 30 M CB 2.545 35.045 32.600 -0.165 0.000 1.727 30 M HN 0.228 nan 8.290 nan 0.000 0.459 31 L N 0.671 122.029 121.223 0.225 0.000 2.475 31 L HA 0.168 4.508 4.340 -0.000 0.000 0.250 31 L C 1.449 178.363 176.870 0.073 0.000 1.224 31 L CA 0.026 54.960 54.840 0.156 0.000 0.821 31 L CB 0.149 42.280 42.059 0.119 0.000 1.141 31 L HN 0.841 nan 8.230 nan 0.000 0.494 32 E N 0.174 120.410 120.200 0.061 0.000 2.204 32 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 32 E C 1.274 177.893 176.600 0.030 0.000 0.989 32 E CA 1.235 57.660 56.400 0.043 0.000 0.824 32 E CB 0.185 29.912 29.700 0.046 0.000 0.756 32 E HN 0.782 nan 8.360 nan 0.000 0.477 33 D N -1.540 118.879 120.400 0.033 0.000 2.277 33 D HA -0.030 4.609 4.640 -0.000 0.000 0.208 33 D C 1.393 177.703 176.300 0.016 0.000 0.962 33 D CA 1.138 55.152 54.000 0.023 0.000 0.865 33 D CB 0.161 40.976 40.800 0.025 0.000 0.939 33 D HN 0.290 nan 8.370 nan 0.000 0.510 34 G N 0.224 109.033 108.800 0.015 0.000 2.253 34 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.209 34 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.209 34 G C 0.195 175.093 174.900 -0.004 0.000 0.997 34 G CA 0.000 45.099 45.100 -0.002 0.000 0.640 34 G HN 0.613 nan 8.290 nan 0.000 0.496 35 K N 1.787 122.200 120.400 0.021 0.000 2.436 35 K HA 0.299 4.618 4.320 -0.000 0.000 0.282 35 K C 0.645 177.264 176.600 0.032 0.000 1.044 35 K CA -0.101 56.204 56.287 0.030 0.000 1.028 35 K CB 0.348 32.880 32.500 0.052 0.000 0.919 35 K HN 0.275 nan 8.250 nan 0.000 0.474 36 K N 4.668 125.053 120.400 -0.025 0.000 2.298 36 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 36 K C -0.015 176.568 176.600 -0.030 0.000 1.032 36 K CA -0.366 55.848 56.287 -0.122 0.000 0.958 36 K CB 0.354 32.776 32.500 -0.129 0.000 0.978 36 K HN 0.692 nan 8.250 nan 0.000 0.472 37 F N 0.231 120.155 119.950 -0.043 0.000 2.784 37 F HA 0.430 4.957 4.527 -0.000 0.000 0.323 37 F C -0.468 175.324 175.800 -0.013 0.000 1.085 37 F CA -0.787 57.192 58.000 -0.036 0.000 1.196 37 F CB 0.583 39.552 39.000 -0.052 0.000 1.053 37 F HN 0.397 nan 8.300 nan 0.000 0.578 38 D N 0.026 120.305 120.400 -0.202 0.000 2.706 38 D HA 0.421 5.061 4.640 -0.000 0.000 0.227 38 D C -1.645 174.549 176.300 -0.176 0.000 1.233 38 D CA -0.156 53.826 54.000 -0.030 0.000 0.768 38 D CB 2.207 43.159 40.800 0.252 0.000 1.490 38 D HN 0.027 nan 8.370 nan 0.000 0.458 39 S N 1.019 116.577 115.700 -0.237 0.000 2.626 39 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 39 S C 0.695 175.051 174.600 -0.406 0.000 1.175 39 S CA 0.164 58.124 58.200 -0.400 0.000 0.982 39 S CB 0.778 63.837 63.200 -0.233 0.000 1.093 39 S HN 0.489 nan 8.310 nan 0.000 0.472 40 S N 4.680 119.991 115.700 -0.650 0.000 2.453 40 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 40 S C 1.599 176.219 174.600 0.034 0.000 1.005 40 S CA 0.271 58.348 58.200 -0.206 0.000 0.949 40 S CB -0.281 62.878 63.200 -0.069 0.000 0.774 40 S HN 0.769 nan 8.310 nan 0.000 0.510 41 R N 1.151 121.571 120.500 -0.133 0.000 2.090 41 R HA 0.038 4.378 4.340 -0.000 0.000 0.228 41 R C 1.453 177.668 176.300 -0.142 0.000 1.110 41 R CA 1.349 57.284 56.100 -0.275 0.000 0.973 41 R CB -0.339 29.754 30.300 -0.346 0.000 0.869 41 R HN 0.384 nan 8.270 nan 0.000 0.440 42 D N 0.567 120.897 120.400 -0.117 0.000 2.219 42 D HA -0.120 4.519 4.640 -0.000 0.000 0.205 42 D C 1.325 177.604 176.300 -0.036 0.000 0.970 42 D CA 1.117 55.072 54.000 -0.075 0.000 0.851 42 D CB 0.074 40.829 40.800 -0.075 0.000 0.943 42 D HN 0.382 nan 8.370 nan 0.000 0.488 43 R N -0.310 120.181 120.500 -0.015 0.000 2.432 43 R HA 0.192 4.532 4.340 -0.000 0.000 0.260 43 R C 0.357 176.690 176.300 0.054 0.000 0.935 43 R CA -0.347 55.765 56.100 0.020 0.000 1.080 43 R CB -0.217 30.101 30.300 0.030 0.000 1.155 43 R HN -0.252 nan 8.270 nan 0.000 0.531 44 N N 2.026 120.766 118.700 0.067 0.000 2.714 44 N HA -0.202 4.538 4.740 -0.000 0.000 0.252 44 N C -1.290 174.322 175.510 0.169 0.000 1.014 44 N CA 1.105 54.227 53.050 0.120 0.000 0.735 44 N CB -0.522 37.999 38.487 0.056 0.000 0.924 44 N HN 0.564 nan 8.380 nan 0.000 0.540 45 K N 0.363 120.887 120.400 0.207 0.000 2.578 45 K HA 0.386 4.706 4.320 -0.000 0.000 0.250 45 K C -2.743 173.905 176.600 0.080 0.000 0.955 45 K CA -1.757 54.605 56.287 0.125 0.000 0.825 45 K CB 1.682 34.242 32.500 0.101 0.000 1.151 45 K HN -0.131 nan 8.250 nan 0.000 0.432 46 P HA 0.011 nan 4.420 nan 0.000 0.269 46 P C -1.098 176.273 177.300 0.118 0.000 1.217 46 P CA -0.132 62.814 63.100 -0.256 0.000 0.783 46 P CB 0.324 31.836 31.700 -0.314 0.000 0.898 47 F N 1.754 121.775 119.950 0.118 0.000 2.458 47 F HA 0.420 4.947 4.527 -0.001 0.000 0.336 47 F C -0.194 175.757 175.800 0.252 0.000 1.114 47 F CA -0.645 57.504 58.000 0.249 0.000 0.987 47 F CB 1.286 40.572 39.000 0.476 0.000 1.130 47 F HN 0.046 nan 8.300 nan 0.000 0.458 48 K N 7.277 127.411 120.400 -0.444 0.000 2.221 48 K HA 0.556 4.876 4.320 -0.000 0.000 0.258 48 K C -1.506 174.847 176.600 -0.411 0.000 0.944 48 K CA -0.701 55.407 56.287 -0.299 0.000 0.823 48 K CB 2.291 34.669 32.500 -0.204 0.000 1.113 48 K HN 0.656 nan 8.250 nan 0.000 0.431 49 F N -0.837 118.951 119.950 -0.270 0.000 2.631 49 F HA 0.491 5.017 4.527 -0.000 0.000 0.308 49 F C -1.058 174.720 175.800 -0.037 0.000 1.097 49 F CA -1.379 56.528 58.000 -0.155 0.000 0.952 49 F CB 1.482 40.479 39.000 -0.006 0.000 1.307 49 F HN 0.345 nan 8.300 nan 0.000 0.450 50 M N 4.515 124.111 119.600 -0.007 0.000 2.108 50 M HA 0.413 4.893 4.480 -0.000 0.000 0.354 50 M C -1.080 175.239 176.300 0.031 0.000 1.229 50 M CA -1.101 54.151 55.300 -0.080 0.000 1.081 50 M CB 1.028 33.613 32.600 -0.025 0.000 1.606 50 M HN 0.833 nan 8.290 nan 0.000 0.467 51 L N 6.077 127.257 121.223 -0.072 0.000 2.601 51 L HA 0.178 4.518 4.340 -0.000 0.000 0.277 51 L C 1.062 177.980 176.870 0.081 0.000 1.219 51 L CA 2.147 57.028 54.840 0.068 0.000 0.915 51 L CB 0.401 42.466 42.059 0.011 0.000 1.160 51 L HN 1.001 nan 8.230 nan 0.000 0.494 52 G N 2.785 111.657 108.800 0.120 0.000 2.195 52 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 52 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 52 G C 1.144 176.085 174.900 0.069 0.000 0.984 52 G CA 0.257 45.405 45.100 0.080 0.000 0.633 52 G HN 0.547 nan 8.290 nan 0.000 0.525 53 K N 0.494 120.945 120.400 0.084 0.000 2.426 53 K HA 0.156 4.475 4.320 -0.000 0.000 0.193 53 K C 1.383 178.023 176.600 0.066 0.000 1.028 53 K CA 0.884 57.210 56.287 0.065 0.000 1.047 53 K CB 0.031 32.568 32.500 0.062 0.000 0.821 53 K HN 0.743 nan 8.250 nan 0.000 0.513 54 Q N -0.367 119.483 119.800 0.084 0.000 2.502 54 Q HA -0.221 4.119 4.340 -0.000 0.000 0.273 54 Q C 0.248 176.270 176.000 0.036 0.000 1.127 54 Q CA 0.779 56.614 55.803 0.054 0.000 0.952 54 Q CB -1.744 27.012 28.738 0.030 0.000 1.333 54 Q HN 0.401 nan 8.270 nan 0.000 0.494 55 E N -0.082 120.156 120.200 0.064 0.000 2.152 55 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 55 E C 1.001 177.586 176.600 -0.025 0.000 0.983 55 E CA 1.284 57.711 56.400 0.045 0.000 0.818 55 E CB 0.355 30.112 29.700 0.096 0.000 0.758 55 E HN 0.433 nan 8.360 nan 0.000 0.467 56 V N -0.695 119.163 119.914 -0.093 0.000 2.919 56 V HA 0.372 4.492 4.120 -0.000 0.000 0.316 56 V C 0.309 176.263 176.094 -0.233 0.000 1.077 56 V CA -1.595 60.527 62.300 -0.296 0.000 0.977 56 V CB 1.347 32.799 31.823 -0.619 0.000 1.039 56 V HN 0.141 nan 8.190 nan 0.000 0.441 57 I N -0.727 119.638 120.570 -0.341 0.000 2.993 57 I HA 0.127 4.297 4.170 -0.000 0.000 0.301 57 I C 1.696 177.763 176.117 -0.082 0.000 1.229 57 I CA 0.123 61.260 61.300 -0.271 0.000 1.435 57 I CB 0.105 37.833 38.000 -0.454 0.000 1.328 57 I HN 0.893 nan 8.210 nan 0.000 0.584 58 R N 4.079 124.565 120.500 -0.024 0.000 2.105 58 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 58 R C 2.149 178.586 176.300 0.229 0.000 1.135 58 R CA 1.949 58.100 56.100 0.085 0.000 0.967 58 R CB -0.734 29.578 30.300 0.020 0.000 0.861 58 R HN 1.034 nan 8.270 nan 0.000 0.442 59 G N -0.262 108.713 108.800 0.290 0.000 2.442 59 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 59 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 59 G C 0.846 175.824 174.900 0.130 0.000 1.141 59 G CA 0.740 45.975 45.100 0.224 0.000 0.763 59 G HN 0.408 nan 8.290 nan 0.000 0.554 60 W N 1.031 122.232 121.300 -0.166 0.000 2.354 60 W HA 0.041 4.701 4.660 0.000 0.000 0.315 60 W C 2.752 179.204 176.519 -0.111 0.000 1.206 60 W CA 1.389 58.572 57.345 -0.270 0.000 1.290 60 W CB -0.209 28.939 29.460 -0.520 0.000 1.152 60 W HN 0.270 nan 8.180 nan 0.000 0.489 61 E N -0.484 119.845 120.200 0.214 0.000 2.150 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 61 E C 1.867 178.576 176.600 0.182 0.000 0.985 61 E CA 1.444 58.001 56.400 0.261 0.000 0.814 61 E CB -0.228 29.614 29.700 0.236 0.000 0.752 61 E HN 0.422 nan 8.360 nan 0.000 0.466 62 E N 0.057 120.343 120.200 0.143 0.000 2.107 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 62 E C 2.057 178.683 176.600 0.044 0.000 0.982 62 E CA 1.038 57.501 56.400 0.105 0.000 0.809 62 E CB -0.053 29.726 29.700 0.130 0.000 0.756 62 E HN 0.218 nan 8.360 nan 0.000 0.459 63 G N 0.216 109.013 108.800 -0.005 0.000 2.404 63 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.214 63 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.214 63 G C 1.616 176.492 174.900 -0.040 0.000 1.189 63 G CA 0.801 45.865 45.100 -0.059 0.000 0.789 63 G HN 0.216 nan 8.290 nan 0.000 0.533 64 V N 1.702 121.592 119.914 -0.040 0.000 2.427 64 V HA -0.066 4.053 4.120 -0.000 0.000 0.248 64 V C 3.307 179.448 176.094 0.078 0.000 1.051 64 V CA 1.710 64.013 62.300 0.007 0.000 1.048 64 V CB -0.737 31.155 31.823 0.115 0.000 0.666 64 V HN 0.456 nan 8.190 nan 0.000 0.456 65 A N 0.810 123.701 122.820 0.118 0.000 1.986 65 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 65 A C 2.083 179.777 177.584 0.185 0.000 1.171 65 A CA 1.920 54.037 52.037 0.134 0.000 0.640 65 A CB -0.470 18.602 19.000 0.120 0.000 0.811 65 A HN 0.774 nan 8.150 nan 0.000 0.451 66 Q N -1.276 118.617 119.800 0.156 0.000 2.225 66 Q HA 0.451 4.790 4.340 -0.000 0.000 0.222 66 Q C -0.093 176.073 176.000 0.276 0.000 0.887 66 Q CA -0.197 55.741 55.803 0.225 0.000 0.958 66 Q CB -0.176 28.631 28.738 0.115 0.000 1.058 66 Q HN 0.606 nan 8.270 nan 0.000 0.459 67 M N 0.902 120.592 119.600 0.149 0.000 2.598 67 M HA 0.389 4.869 4.480 -0.000 0.000 0.317 67 M C -0.735 175.302 176.300 -0.438 0.000 1.179 67 M CA -0.712 54.550 55.300 -0.063 0.000 0.936 67 M CB 2.564 35.119 32.600 -0.074 0.000 1.713 67 M HN 0.033 nan 8.290 nan 0.000 0.460 68 S N 1.030 116.392 115.700 -0.565 0.000 2.585 68 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 68 S C -0.318 174.053 174.600 -0.380 0.000 1.241 68 S CA -0.933 56.803 58.200 -0.772 0.000 1.041 68 S CB 1.216 64.106 63.200 -0.515 0.000 0.987 68 S HN 0.481 nan 8.310 nan 0.000 0.512 69 V N 2.780 122.504 119.914 -0.317 0.000 2.557 69 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 69 V C 1.489 177.506 176.094 -0.129 0.000 1.026 69 V CA 1.670 63.868 62.300 -0.171 0.000 1.137 69 V CB -0.261 31.487 31.823 -0.124 0.000 0.917 69 V HN 1.305 nan 8.190 nan 0.000 0.484 70 G N 3.291 112.039 108.800 -0.087 0.000 2.213 70 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 70 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 70 G C 0.283 175.151 174.900 -0.053 0.000 0.992 70 G CA 0.311 45.377 45.100 -0.056 0.000 0.632 70 G HN 0.753 nan 8.290 nan 0.000 0.511 71 Q N 0.360 120.113 119.800 -0.079 0.000 2.354 71 Q HA 0.617 4.956 4.340 -0.000 0.000 0.244 71 Q C 0.179 176.155 176.000 -0.040 0.000 0.969 71 Q CA -0.558 55.206 55.803 -0.065 0.000 0.885 71 Q CB 0.541 29.222 28.738 -0.094 0.000 1.241 71 Q HN 0.449 nan 8.270 nan 0.000 0.461 72 R N 1.364 121.849 120.500 -0.026 0.000 2.575 72 R HA 0.747 5.087 4.340 -0.000 0.000 0.293 72 R C -2.080 174.210 176.300 -0.016 0.000 0.983 72 R CA -0.307 55.785 56.100 -0.014 0.000 0.887 72 R CB 1.763 32.062 30.300 -0.002 0.000 1.184 72 R HN 0.653 nan 8.270 nan 0.000 0.445 73 A N 3.672 126.482 122.820 -0.018 0.000 2.549 73 A HA 0.356 4.676 4.320 -0.000 0.000 0.297 73 A C -1.569 176.010 177.584 -0.009 0.000 1.061 73 A CA -0.869 51.158 52.037 -0.017 0.000 0.690 73 A CB 1.683 20.666 19.000 -0.028 0.000 1.287 73 A HN 0.718 nan 8.150 nan 0.000 0.402 74 K N 1.777 122.177 120.400 0.001 0.000 2.316 74 K HA 0.484 4.803 4.320 -0.000 0.000 0.289 74 K C -1.441 175.169 176.600 0.017 0.000 1.070 74 K CA -0.348 55.949 56.287 0.016 0.000 0.928 74 K CB 0.138 32.645 32.500 0.012 0.000 1.039 74 K HN 0.462 nan 8.250 nan 0.000 0.480 75 L N 4.371 125.620 121.223 0.044 0.000 2.265 75 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 75 L C -0.298 176.634 176.870 0.102 0.000 1.033 75 L CA 0.034 54.901 54.840 0.045 0.000 0.814 75 L CB 1.645 43.712 42.059 0.013 0.000 1.203 75 L HN 0.601 nan 8.230 nan 0.000 0.423 76 T N 5.208 119.796 114.554 0.056 0.000 2.743 76 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 76 T C 0.051 174.784 174.700 0.056 0.000 0.972 76 T CA -0.110 62.030 62.100 0.067 0.000 0.967 76 T CB 0.392 69.281 68.868 0.035 0.000 0.926 76 T HN 0.242 nan 8.240 nan 0.000 0.459 77 I N 3.203 123.843 120.570 0.116 0.000 2.418 77 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 77 I C 0.813 177.005 176.117 0.124 0.000 1.008 77 I CA -0.882 60.480 61.300 0.104 0.000 1.104 77 I CB 1.810 39.939 38.000 0.216 0.000 1.264 77 I HN 0.628 nan 8.210 nan 0.000 0.438 78 S N 6.099 121.860 115.700 0.101 0.000 2.584 78 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 78 S C -1.784 172.920 174.600 0.175 0.000 1.346 78 S CA -0.842 57.443 58.200 0.142 0.000 1.018 78 S CB 0.749 64.042 63.200 0.155 0.000 0.899 78 S HN 0.399 nan 8.310 nan 0.000 0.542 79 P HA -0.108 nan 4.420 nan 0.000 0.216 79 P C 0.821 178.178 177.300 0.096 0.000 1.150 79 P CA 1.264 64.437 63.100 0.122 0.000 0.843 79 P CB -0.086 31.696 31.700 0.136 0.000 0.787 80 D N -1.896 118.574 120.400 0.117 0.000 2.218 80 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 80 D C 1.372 177.656 176.300 -0.026 0.000 0.976 80 D CA 1.202 55.225 54.000 0.039 0.000 0.853 80 D CB -0.440 40.378 40.800 0.031 0.000 0.939 80 D HN 0.314 nan 8.370 nan 0.000 0.481 81 Y N -0.056 120.237 120.300 -0.010 0.000 2.466 81 Y HA 0.270 4.820 4.550 -0.000 0.000 0.272 81 Y C 1.257 177.102 175.900 -0.092 0.000 1.169 81 Y CA -0.146 57.937 58.100 -0.028 0.000 1.285 81 Y CB 0.532 38.998 38.460 0.009 0.000 1.078 81 Y HN -0.082 nan 8.280 nan 0.000 0.523 82 A N -1.569 121.242 122.820 -0.016 0.000 3.141 82 A HA 0.328 4.648 4.320 -0.000 0.000 0.187 82 A C -0.220 177.101 177.584 -0.438 0.000 1.089 82 A CA -0.276 51.592 52.037 -0.282 0.000 1.284 82 A CB -0.289 18.657 19.000 -0.091 0.000 1.762 82 A HN 0.105 nan 8.150 nan 0.000 0.626 83 Y N 1.073 121.385 120.300 0.020 0.000 2.468 83 Y HA 0.418 4.968 4.550 -0.000 0.000 0.268 83 Y C 1.706 177.578 175.900 -0.047 0.000 1.177 83 Y CA 0.218 58.305 58.100 -0.022 0.000 1.265 83 Y CB -0.374 38.063 38.460 -0.038 0.000 1.103 83 Y HN 1.057 nan 8.280 nan 0.000 0.522 84 G N 1.214 110.036 108.800 0.038 0.000 2.564 84 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.273 84 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.273 84 G C 1.330 176.142 174.900 -0.147 0.000 1.242 84 G CA 0.328 45.421 45.100 -0.012 0.000 0.951 84 G HN 0.542 nan 8.290 nan 0.000 0.564 85 A N -2.029 120.663 122.820 -0.214 0.000 1.969 85 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 85 A C 2.573 179.971 177.584 -0.309 0.000 1.169 85 A CA 2.941 54.673 52.037 -0.508 0.000 0.635 85 A CB -0.781 18.119 19.000 -0.167 0.000 0.810 85 A HN 1.292 nan 8.150 nan 0.000 0.445 86 T N -0.708 113.763 114.554 -0.138 0.000 2.812 86 T HA 0.329 4.678 4.350 -0.000 0.000 0.264 86 T C 1.511 176.159 174.700 -0.086 0.000 1.042 86 T CA 1.359 63.404 62.100 -0.091 0.000 1.140 86 T CB -0.663 68.177 68.868 -0.047 0.000 0.870 86 T HN 1.373 nan 8.240 nan 0.000 0.445 87 G N 0.985 109.762 108.800 -0.038 0.000 2.552 87 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 87 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 87 G C -0.267 174.590 174.900 -0.072 0.000 1.234 87 G CA 0.364 45.450 45.100 -0.023 0.000 0.944 87 G HN 0.835 nan 8.290 nan 0.000 0.568 88 H N 0.623 119.545 119.070 -0.247 0.000 2.877 88 H HA 0.569 5.124 4.556 -0.000 0.000 0.347 88 H C -2.596 172.616 175.328 -0.192 0.000 1.042 88 H CA -1.351 54.532 56.048 -0.276 0.000 1.276 88 H CB 2.172 31.658 29.762 -0.460 0.000 1.681 88 H HN 0.445 nan 8.280 nan 0.000 0.521 89 P HA 0.041 nan 4.420 nan 0.000 0.260 89 P C 0.846 178.118 177.300 -0.047 0.000 1.172 89 P CA 1.952 64.936 63.100 -0.193 0.000 0.760 89 P CB 0.531 32.083 31.700 -0.246 0.000 0.773 90 G N 2.678 111.460 108.800 -0.031 0.000 2.220 90 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.269 90 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.269 90 G C 0.733 175.637 174.900 0.006 0.000 0.977 90 G CA 0.507 45.605 45.100 -0.004 0.000 0.634 90 G HN 0.518 nan 8.290 nan 0.000 0.539 91 I N -0.607 119.965 120.570 0.003 0.000 3.650 91 I HA 0.341 4.510 4.170 -0.000 0.000 0.261 91 I C 0.406 176.415 176.117 -0.180 0.000 1.154 91 I CA 0.059 61.319 61.300 -0.065 0.000 1.418 91 I CB 0.265 38.199 38.000 -0.111 0.000 1.539 91 I HN -0.064 nan 8.210 nan 0.000 0.449 92 I N 3.848 124.292 120.570 -0.210 0.000 2.389 92 I HA 0.349 4.518 4.170 -0.000 0.000 0.288 92 I C -2.425 173.621 176.117 -0.117 0.000 0.999 92 I CA -2.115 59.038 61.300 -0.245 0.000 1.129 92 I CB 1.000 38.794 38.000 -0.342 0.000 1.288 92 I HN -0.136 nan 8.210 nan 0.000 0.444 93 P HA 0.346 nan 4.420 nan 0.000 0.277 93 P C -2.737 174.534 177.300 -0.049 0.000 1.271 93 P CA -1.796 61.277 63.100 -0.044 0.000 0.795 93 P CB -0.419 31.275 31.700 -0.011 0.000 1.101 94 P HA -0.000 nan 4.420 nan 0.000 0.268 94 P C -0.151 177.075 177.300 -0.124 0.000 1.205 94 P CA 0.766 63.746 63.100 -0.200 0.000 0.771 94 P CB -0.418 31.195 31.700 -0.145 0.000 0.858 95 H N -1.165 117.928 119.070 0.038 0.000 2.770 95 H HA -0.185 4.371 4.556 -0.000 0.000 0.309 95 H C 0.055 175.411 175.328 0.046 0.000 1.206 95 H CA 0.626 56.699 56.048 0.041 0.000 1.147 95 H CB -1.933 27.847 29.762 0.031 0.000 1.422 95 H HN 0.535 nan 8.280 nan 0.000 0.420 96 A N 1.249 124.125 122.820 0.094 0.000 2.320 96 A HA 0.429 4.748 4.320 -0.000 0.000 0.287 96 A C 0.752 178.401 177.584 0.107 0.000 1.181 96 A CA -0.134 51.954 52.037 0.086 0.000 0.831 96 A CB 0.539 19.565 19.000 0.043 0.000 1.102 96 A HN 0.261 nan 8.150 nan 0.000 0.513 97 T N 3.840 118.455 114.554 0.102 0.000 2.794 97 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 97 T C 0.016 174.784 174.700 0.112 0.000 0.949 97 T CA 0.273 62.438 62.100 0.107 0.000 1.101 97 T CB -0.040 68.880 68.868 0.086 0.000 0.905 97 T HN 0.436 nan 8.240 nan 0.000 0.516 98 L N 2.899 124.213 121.223 0.150 0.000 2.330 98 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 98 L C -0.573 176.363 176.870 0.109 0.000 1.013 98 L CA -1.289 53.640 54.840 0.149 0.000 0.816 98 L CB 1.831 44.046 42.059 0.261 0.000 1.287 98 L HN 0.284 nan 8.230 nan 0.000 0.435 99 V N 1.892 121.788 119.914 -0.030 0.000 2.407 99 V HA 0.435 4.554 4.120 -0.000 0.000 0.291 99 V C -0.799 175.169 176.094 -0.210 0.000 1.018 99 V CA -0.358 61.925 62.300 -0.029 0.000 0.842 99 V CB 1.387 33.195 31.823 -0.024 0.000 0.996 99 V HN 0.380 nan 8.190 nan 0.000 0.426 100 F N 2.465 122.469 119.950 0.090 0.000 2.458 100 F HA 0.480 5.006 4.527 -0.001 0.000 0.336 100 F C 0.252 176.058 175.800 0.011 0.000 1.114 100 F CA -0.612 57.437 58.000 0.081 0.000 0.987 100 F CB 1.679 40.750 39.000 0.118 0.000 1.130 100 F HN 0.424 nan 8.300 nan 0.000 0.458 101 D N 3.685 124.191 120.400 0.177 0.000 2.359 101 D HA 0.417 5.057 4.640 -0.000 0.000 0.230 101 D C -1.213 175.167 176.300 0.134 0.000 1.118 101 D CA -0.020 54.040 54.000 0.099 0.000 0.844 101 D CB 1.179 42.005 40.800 0.043 0.000 1.059 101 D HN 0.217 nan 8.370 nan 0.000 0.493 102 V N 3.904 123.854 119.914 0.061 0.000 2.656 102 V HA 0.407 4.526 4.120 -0.000 0.000 0.307 102 V C -0.120 175.983 176.094 0.016 0.000 1.051 102 V CA -0.923 61.390 62.300 0.022 0.000 0.893 102 V CB 1.939 33.641 31.823 -0.203 0.000 0.999 102 V HN 0.530 nan 8.190 nan 0.000 0.426 103 E N 3.294 123.534 120.200 0.067 0.000 2.191 103 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 103 E C -1.492 175.139 176.600 0.051 0.000 0.881 103 E CA -0.934 55.497 56.400 0.052 0.000 0.757 103 E CB 1.903 31.654 29.700 0.085 0.000 1.147 103 E HN 0.573 nan 8.360 nan 0.000 0.414 104 L N 6.628 127.850 121.223 -0.001 0.000 2.363 104 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 104 L C 0.065 176.926 176.870 -0.014 0.000 1.106 104 L CA 0.471 55.303 54.840 -0.013 0.000 0.859 104 L CB 0.226 42.246 42.059 -0.065 0.000 1.223 104 L HN 0.855 nan 8.230 nan 0.000 0.446 105 L N 3.620 124.848 121.223 0.009 0.000 2.131 105 L HA 0.142 4.482 4.340 -0.000 0.000 0.206 105 L C 0.900 177.756 176.870 -0.022 0.000 1.087 105 L CA 0.684 55.527 54.840 0.004 0.000 0.767 105 L CB -0.194 41.872 42.059 0.013 0.000 0.917 105 L HN 0.638 nan 8.230 nan 0.000 0.441 106 K N -0.406 119.972 120.400 -0.037 0.000 2.639 106 K HA 0.417 4.737 4.320 -0.000 0.000 0.279 106 K C -1.985 174.576 176.600 -0.065 0.000 0.976 106 K CA -0.597 55.662 56.287 -0.047 0.000 0.861 106 K CB 1.486 33.964 32.500 -0.037 0.000 1.436 106 K HN -0.129 nan 8.250 nan 0.000 0.400 107 L N 3.535 124.718 121.223 -0.066 0.000 2.341 107 L HA 0.551 4.890 4.340 -0.000 0.000 0.278 107 L C -0.424 176.407 176.870 -0.065 0.000 1.005 107 L CA -0.407 54.386 54.840 -0.078 0.000 0.818 107 L CB 1.791 43.809 42.059 -0.070 0.000 1.259 107 L HN 0.804 nan 8.230 nan 0.000 0.418 108 E N 0.000 120.155 120.200 -0.075 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 108 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440