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 3bmp_1_A DATA FIRST_RESID 9 DATA SEQUENCE RLKSScKRHP LYVDFSDVGW NDWIVAPPGY HAFYcHGEcP FPLADHLNST DATA SEQUENCE NHAIVQTLVN SVNSKIPKAC cVPTELSAIS MLYLDENEKV VLKNYQDMVV DATA SEQUENCE EGcGcR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.355 176.300 0.091 0.000 0.893 9 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 9 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 10 L N 2.291 123.617 121.223 0.172 0.000 3.586 10 L HA 0.397 4.733 4.340 -0.008 0.000 0.267 10 L C -1.807 175.187 176.870 0.206 0.000 0.980 10 L CA -0.056 54.932 54.840 0.247 0.000 1.199 10 L CB 1.387 43.518 42.059 0.120 0.000 1.946 10 L HN 0.768 nan 8.230 nan 0.000 0.595 11 K N 1.682 122.218 120.400 0.227 0.000 2.454 11 K HA 0.755 5.070 4.320 -0.008 0.000 0.279 11 K C -0.436 176.228 176.600 0.107 0.000 1.020 11 K CA -0.279 56.105 56.287 0.161 0.000 0.850 11 K CB 0.980 33.609 32.500 0.215 0.000 1.529 11 K HN 0.470 nan 8.250 nan 0.000 0.390 12 S N 0.554 116.313 115.700 0.099 0.000 2.629 12 S HA 0.042 4.507 4.470 -0.008 0.000 0.250 12 S C 0.615 175.255 174.600 0.066 0.000 1.318 12 S CA 0.095 58.337 58.200 0.069 0.000 0.970 12 S CB -0.325 62.910 63.200 0.060 0.000 0.996 12 S HN 0.850 nan 8.310 nan 0.000 0.563 13 S N -0.739 114.998 115.700 0.062 0.000 2.525 13 S HA -0.068 4.397 4.470 -0.008 0.000 0.282 13 S C 0.637 175.281 174.600 0.073 0.000 1.324 13 S CA -0.329 57.913 58.200 0.069 0.000 1.025 13 S CB -1.031 62.238 63.200 0.114 0.000 0.820 13 S HN 1.097 nan 8.310 nan 0.000 0.514 14 c N 4.430 123.067 118.600 0.062 0.000 2.590 14 c HA 0.433 4.998 4.570 -0.008 0.000 0.411 14 c C 0.359 174.496 174.090 0.078 0.000 1.420 14 c CA 0.161 56.526 56.329 0.060 0.000 1.643 14 c CB -1.812 40.723 42.510 0.042 0.000 2.528 14 c HN 1.033 nan 8.230 nan 0.000 0.606 15 K N 4.834 125.285 120.400 0.085 0.000 2.615 15 K HA 0.417 4.732 4.320 -0.008 0.000 0.291 15 K C -1.396 175.171 176.600 -0.055 0.000 1.017 15 K CA -0.927 55.349 56.287 -0.019 0.000 0.882 15 K CB 0.875 33.304 32.500 -0.119 0.000 1.522 15 K HN 0.709 nan 8.250 nan 0.000 0.412 16 R N 1.303 121.714 120.500 -0.148 0.000 2.357 16 R HA 0.265 4.600 4.340 -0.008 0.000 0.296 16 R C -1.107 175.022 176.300 -0.284 0.000 1.052 16 R CA -0.208 55.831 56.100 -0.103 0.000 0.988 16 R CB 0.493 30.747 30.300 -0.076 0.000 1.025 16 R HN 0.671 nan 8.270 nan 0.000 0.469 17 H N 3.591 122.558 119.070 -0.172 0.000 2.569 17 H HA 0.379 4.930 4.556 -0.008 0.000 0.357 17 H C -2.284 173.106 175.328 0.103 0.000 1.153 17 H CA -2.141 53.800 56.048 -0.179 0.000 1.193 17 H CB 1.687 31.043 29.762 -0.678 0.000 1.602 17 H HN 0.501 nan 8.280 nan 0.000 0.523 18 P HA 0.169 nan 4.420 nan 0.000 0.275 18 P C -1.151 176.204 177.300 0.093 0.000 1.228 18 P CA -0.340 62.780 63.100 0.032 0.000 0.786 18 P CB 0.681 32.387 31.700 0.011 0.000 0.927 19 L N 3.940 125.084 121.223 -0.131 0.000 2.849 19 L HA 0.378 4.713 4.340 -0.008 0.000 0.256 19 L C -2.019 174.673 176.870 -0.297 0.000 0.951 19 L CA -0.715 54.064 54.840 -0.102 0.000 1.003 19 L CB 0.637 42.705 42.059 0.015 0.000 1.408 19 L HN 0.241 nan 8.230 nan 0.000 0.463 20 Y N 4.829 124.893 120.300 -0.393 0.000 2.323 20 Y HA 0.758 5.302 4.550 -0.010 0.000 0.331 20 Y C -0.856 174.732 175.900 -0.519 0.000 1.092 20 Y CA -0.416 57.326 58.100 -0.596 0.000 1.150 20 Y CB 1.534 39.637 38.460 -0.595 0.000 1.200 20 Y HN 0.375 nan 8.280 nan 0.000 0.472 21 V N 6.650 125.737 119.914 -1.378 0.000 2.378 21 V HA 0.172 4.287 4.120 -0.008 0.000 0.288 21 V C -0.612 174.809 176.094 -1.122 0.000 1.016 21 V CA -1.031 60.677 62.300 -0.986 0.000 0.840 21 V CB 1.392 32.716 31.823 -0.830 0.000 0.994 21 V HN 0.776 nan 8.190 nan 0.000 0.431 22 D N 3.955 124.017 120.400 -0.564 0.000 2.313 22 D HA 0.205 4.840 4.640 -0.008 0.000 0.239 22 D C 0.590 176.745 176.300 -0.242 0.000 1.142 22 D CA -0.375 53.431 54.000 -0.325 0.000 0.847 22 D CB 1.169 41.954 40.800 -0.024 0.000 1.082 22 D HN 0.350 nan 8.370 nan 0.000 0.480 23 F N 1.963 121.883 119.950 -0.051 0.000 2.307 23 F HA -0.142 4.380 4.527 -0.009 0.000 0.301 23 F C 2.564 178.373 175.800 0.016 0.000 1.076 23 F CA 0.444 58.445 58.000 0.001 0.000 1.383 23 F CB -0.509 38.514 39.000 0.038 0.000 1.055 23 F HN 0.321 nan 8.300 nan 0.000 0.526 24 S N -0.701 115.092 115.700 0.154 0.000 2.414 24 S HA -0.110 4.355 4.470 -0.008 0.000 0.227 24 S C 1.625 176.254 174.600 0.048 0.000 1.022 24 S CA 0.856 59.119 58.200 0.105 0.000 0.958 24 S CB -0.143 63.102 63.200 0.075 0.000 0.797 24 S HN 0.342 nan 8.310 nan 0.000 0.493 25 D N 1.405 121.805 120.400 -0.001 0.000 2.183 25 D HA -0.053 4.582 4.640 -0.008 0.000 0.203 25 D C 1.795 178.053 176.300 -0.070 0.000 0.969 25 D CA 1.104 55.079 54.000 -0.041 0.000 0.842 25 D CB -0.130 40.627 40.800 -0.073 0.000 0.957 25 D HN 0.467 nan 8.370 nan 0.000 0.484 26 V N -2.667 117.182 119.914 -0.108 0.000 3.514 26 V HA 0.463 4.579 4.120 -0.008 0.000 0.301 26 V C 1.133 177.134 176.094 -0.155 0.000 1.346 26 V CA 0.350 62.517 62.300 -0.222 0.000 1.156 26 V CB -0.248 31.295 31.823 -0.466 0.000 1.029 26 V HN 0.153 nan 8.190 nan 0.000 0.428 27 G N -0.360 108.457 108.800 0.029 0.000 2.314 27 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.292 27 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.292 27 G C -0.095 175.070 174.900 0.443 0.000 1.059 27 G CA 0.645 45.849 45.100 0.174 0.000 0.982 27 G HN 0.624 nan 8.290 nan 0.000 0.505 28 W N -0.070 121.331 121.300 0.169 0.000 2.868 28 W HA 0.180 4.837 4.660 -0.005 0.000 0.320 28 W C 1.818 178.234 176.519 -0.172 0.000 1.076 28 W CA 0.074 57.495 57.345 0.126 0.000 1.576 28 W CB -0.423 29.061 29.460 0.040 0.000 1.030 28 W HN 0.528 nan 8.180 nan 0.000 0.558 29 N N 1.149 119.964 118.700 0.192 0.000 2.519 29 N HA -0.172 4.563 4.740 -0.008 0.000 0.186 29 N C 0.889 176.424 175.510 0.043 0.000 1.062 29 N CA 1.680 54.773 53.050 0.071 0.000 0.910 29 N CB -0.890 37.676 38.487 0.131 0.000 0.958 29 N HN 0.306 nan 8.380 nan 0.000 0.445 30 D N 0.627 121.111 120.400 0.139 0.000 2.117 30 D HA -0.164 4.472 4.640 -0.008 0.000 0.198 30 D C 1.713 178.120 176.300 0.180 0.000 0.982 30 D CA 0.806 54.906 54.000 0.166 0.000 0.828 30 D CB -0.820 40.113 40.800 0.221 0.000 0.967 30 D HN 0.648 nan 8.370 nan 0.000 0.464 31 W N 1.125 122.420 121.300 -0.009 0.000 2.915 31 W HA 0.377 5.032 4.660 -0.008 0.000 0.276 31 W C 0.309 176.806 176.519 -0.035 0.000 1.215 31 W CA -0.611 56.714 57.345 -0.034 0.000 1.514 31 W CB -0.130 29.273 29.460 -0.097 0.000 1.017 31 W HN -0.258 nan 8.180 nan 0.000 0.598 32 I N 2.589 122.651 120.570 -0.847 0.000 2.297 32 I HA 0.026 4.191 4.170 -0.008 0.000 0.291 32 I C 1.316 177.232 176.117 -0.335 0.000 1.033 32 I CA -0.489 60.316 61.300 -0.825 0.000 1.253 32 I CB 1.891 39.071 38.000 -1.367 0.000 1.396 32 I HN -0.340 nan 8.210 nan 0.000 0.476 33 V N 5.918 125.731 119.914 -0.167 0.000 2.307 33 V HA -0.026 4.089 4.120 -0.008 0.000 0.245 33 V C 0.958 177.032 176.094 -0.034 0.000 1.045 33 V CA 1.487 63.749 62.300 -0.064 0.000 1.024 33 V CB -0.470 31.334 31.823 -0.032 0.000 0.651 33 V HN 0.857 nan 8.190 nan 0.000 0.449 34 A N -0.572 122.222 122.820 -0.043 0.000 2.594 34 A HA 0.736 5.051 4.320 -0.008 0.000 0.295 34 A C -2.959 174.640 177.584 0.026 0.000 1.071 34 A CA -1.256 50.797 52.037 0.026 0.000 0.685 34 A CB 1.431 20.452 19.000 0.036 0.000 1.285 34 A HN 0.073 nan 8.150 nan 0.000 0.405 35 P HA 0.302 nan 4.420 nan 0.000 0.286 35 P C -2.106 175.371 177.300 0.294 0.000 1.293 35 P CA -0.776 62.437 63.100 0.188 0.000 0.770 35 P CB 0.526 32.344 31.700 0.196 0.000 1.206 36 P HA 0.113 nan 4.420 nan 0.000 0.230 36 P C 0.765 178.105 177.300 0.066 0.000 1.168 36 P CA 1.040 64.272 63.100 0.220 0.000 0.793 36 P CB 0.224 32.004 31.700 0.133 0.000 0.851 37 G N -0.932 107.767 108.800 -0.168 0.000 2.490 37 G HA2 0.527 4.483 3.960 -0.008 0.000 0.308 37 G HA3 0.527 4.483 3.960 -0.008 0.000 0.308 37 G C -2.193 172.388 174.900 -0.532 0.000 1.286 37 G CA -0.571 43.987 45.100 -0.904 0.000 0.825 37 G HN 0.181 nan 8.290 nan 0.000 0.479 38 Y N -1.946 117.643 120.300 -1.185 0.000 2.687 38 Y HA 0.658 5.205 4.550 -0.004 0.000 0.338 38 Y C -1.539 173.944 175.900 -0.693 0.000 1.189 38 Y CA -1.465 56.273 58.100 -0.605 0.000 1.097 38 Y CB 0.453 38.790 38.460 -0.205 0.000 1.342 38 Y HN 0.626 nan 8.280 nan 0.000 0.461 39 H N 2.273 121.239 119.070 -0.173 0.000 3.067 39 H HA 0.615 5.165 4.556 -0.009 0.000 0.265 39 H C 0.565 175.778 175.328 -0.191 0.000 1.234 39 H CA 0.560 56.449 56.048 -0.265 0.000 1.452 39 H CB 1.360 31.066 29.762 -0.093 0.000 1.527 39 H HN 0.853 nan 8.280 nan 0.000 0.486 40 A N 3.791 126.322 122.820 -0.481 0.000 1.943 40 A HA 0.188 4.503 4.320 -0.008 0.000 0.213 40 A C 0.125 177.942 177.584 0.389 0.000 1.181 40 A CA 0.065 52.047 52.037 -0.092 0.000 0.653 40 A CB -0.125 18.592 19.000 -0.471 0.000 0.833 40 A HN 0.626 nan 8.150 nan 0.000 0.451 41 F N -3.678 116.306 119.950 0.057 0.000 2.183 41 F HA -0.048 4.473 4.527 -0.010 0.000 0.318 41 F C -0.137 175.831 175.800 0.279 0.000 0.210 41 F CA 1.003 59.109 58.000 0.176 0.000 0.912 41 F CB -1.223 37.853 39.000 0.127 0.000 4.135 41 F HN 0.832 nan 8.300 nan 0.000 0.137 42 Y N -2.481 118.005 120.300 0.311 0.000 2.713 42 Y HA 0.706 5.250 4.550 -0.009 0.000 0.335 42 Y C -1.300 174.756 175.900 0.259 0.000 1.222 42 Y CA -2.073 56.152 58.100 0.208 0.000 1.061 42 Y CB 0.904 39.430 38.460 0.111 0.000 1.314 42 Y HN 0.824 nan 8.280 nan 0.000 0.453 43 c N 2.938 121.665 118.600 0.212 0.000 2.435 43 c HA 0.821 5.386 4.570 -0.008 0.000 0.333 43 c C -0.779 173.415 174.090 0.173 0.000 1.202 43 c CA -0.107 56.299 56.329 0.128 0.000 1.830 43 c CB 0.756 43.346 42.510 0.133 0.000 2.326 43 c HN 0.996 nan 8.230 nan 0.000 0.507 44 H N -0.218 118.859 119.070 0.011 0.000 3.060 44 H HA 0.549 5.100 4.556 -0.008 0.000 0.330 44 H C -0.601 174.776 175.328 0.081 0.000 1.305 44 H CA 0.773 56.808 56.048 -0.021 0.000 1.209 44 H CB 1.791 31.421 29.762 -0.219 0.000 1.913 44 H HN 1.194 nan 8.280 nan 0.000 0.534 45 G N 2.815 111.312 108.800 -0.506 0.000 2.653 45 G HA2 -0.031 3.925 3.960 -0.008 0.000 0.656 45 G HA3 -0.031 3.925 3.960 -0.008 0.000 0.656 45 G C -0.894 173.909 174.900 -0.163 0.000 1.419 45 G CA -0.332 44.657 45.100 -0.185 0.000 0.862 45 G HN 0.714 nan 8.290 nan 0.000 0.639 46 E N 0.059 120.195 120.200 -0.106 0.000 2.437 46 E HA 0.277 4.623 4.350 -0.008 0.000 0.263 46 E C 0.007 176.597 176.600 -0.016 0.000 1.030 46 E CA -0.155 56.212 56.400 -0.055 0.000 0.934 46 E CB 0.421 30.110 29.700 -0.018 0.000 0.943 46 E HN 0.510 nan 8.360 nan 0.000 0.444 47 c N 7.464 126.061 118.600 -0.006 0.000 2.146 47 c HA 0.354 4.919 4.570 -0.008 0.000 0.338 47 c C -2.011 172.094 174.090 0.026 0.000 1.074 47 c CA -1.498 54.836 56.329 0.008 0.000 1.527 47 c CB -0.704 41.813 42.510 0.011 0.000 1.915 47 c HN 0.603 nan 8.230 nan 0.000 0.453 48 P HA -0.062 nan 4.420 nan 0.000 0.269 48 P C 0.552 177.896 177.300 0.072 0.000 1.217 48 P CA 0.124 63.252 63.100 0.047 0.000 0.783 48 P CB 0.673 32.383 31.700 0.016 0.000 0.898 49 F N 3.924 123.864 119.950 -0.017 0.000 2.163 49 F HA 0.087 4.609 4.527 -0.008 0.000 0.297 49 F C -1.049 174.738 175.800 -0.023 0.000 1.094 49 F CA 0.524 58.512 58.000 -0.020 0.000 1.290 49 F CB -2.317 36.674 39.000 -0.016 0.000 1.017 49 F HN 0.220 nan 8.300 nan 0.000 0.483 50 P HA -0.043 nan 4.420 nan 0.000 0.242 50 P C -0.389 176.695 177.300 -0.359 0.000 1.198 50 P CA 0.503 63.251 63.100 -0.587 0.000 0.756 50 P CB -0.395 31.127 31.700 -0.296 0.000 0.911 51 L N -1.955 119.111 121.223 -0.262 0.000 3.543 51 L HA -0.248 4.088 4.340 -0.008 0.000 0.591 51 L C 0.525 177.284 176.870 -0.186 0.000 1.028 51 L CA -0.317 54.415 54.840 -0.179 0.000 1.086 51 L CB -1.913 40.049 42.059 -0.162 0.000 1.124 51 L HN 0.120 nan 8.230 nan 0.000 0.705 52 A N 1.866 124.566 122.820 -0.200 0.000 2.584 52 A HA -0.026 4.290 4.320 -0.008 0.000 0.239 52 A C 1.341 178.698 177.584 -0.379 0.000 1.043 52 A CA 0.629 52.480 52.037 -0.310 0.000 0.756 52 A CB 0.233 18.954 19.000 -0.465 0.000 0.963 52 A HN 0.793 nan 8.150 nan 0.000 0.511 53 D N 1.571 121.799 120.400 -0.286 0.000 2.077 53 D HA -0.233 4.402 4.640 -0.008 0.000 0.197 53 D C 1.686 177.858 176.300 -0.213 0.000 0.983 53 D CA 2.145 56.036 54.000 -0.182 0.000 0.841 53 D CB -0.389 40.367 40.800 -0.073 0.000 0.992 53 D HN 0.942 nan 8.370 nan 0.000 0.450 54 H N 0.203 119.258 119.070 -0.025 0.000 2.368 54 H HA -0.151 4.400 4.556 -0.008 0.000 0.292 54 H C 0.912 176.227 175.328 -0.021 0.000 1.117 54 H CA 0.951 56.985 56.048 -0.022 0.000 1.231 54 H CB -0.970 28.778 29.762 -0.024 0.000 1.359 54 H HN 0.170 nan 8.280 nan 0.000 0.490 55 L N 2.166 123.073 121.223 -0.526 0.000 2.410 55 L HA 0.157 4.492 4.340 -0.008 0.000 0.273 55 L C 0.023 176.817 176.870 -0.127 0.000 1.152 55 L CA -0.013 54.710 54.840 -0.196 0.000 0.855 55 L CB 0.580 42.465 42.059 -0.291 0.000 1.129 55 L HN 0.526 nan 8.230 nan 0.000 0.463 56 N N 2.662 121.337 118.700 -0.042 0.000 2.473 56 N HA 0.399 5.135 4.740 -0.008 0.000 0.291 56 N C -1.517 173.982 175.510 -0.018 0.000 1.083 56 N CA -0.256 52.776 53.050 -0.029 0.000 0.951 56 N CB 1.217 39.701 38.487 -0.006 0.000 1.164 56 N HN 0.675 nan 8.380 nan 0.000 0.480 57 S N 0.662 116.353 115.700 -0.016 0.000 2.541 57 S HA 0.368 4.833 4.470 -0.008 0.000 0.280 57 S C -0.139 174.470 174.600 0.015 0.000 1.112 57 S CA -0.870 57.331 58.200 0.002 0.000 0.925 57 S CB 1.475 64.671 63.200 -0.007 0.000 1.067 57 S HN 0.685 nan 8.310 nan 0.000 0.479 58 T N 0.865 115.441 114.554 0.036 0.000 2.766 58 T HA 0.239 4.584 4.350 -0.008 0.000 0.295 58 T C 1.118 175.850 174.700 0.054 0.000 1.024 58 T CA -0.548 61.580 62.100 0.048 0.000 1.018 58 T CB 0.226 69.134 68.868 0.068 0.000 1.002 58 T HN 0.443 nan 8.240 nan 0.000 0.532 59 N N 0.174 118.907 118.700 0.055 0.000 2.104 59 N HA -0.160 4.575 4.740 -0.008 0.000 0.190 59 N C 1.688 177.230 175.510 0.052 0.000 1.024 59 N CA 1.575 54.651 53.050 0.044 0.000 0.853 59 N CB -0.822 37.690 38.487 0.042 0.000 1.008 59 N HN 0.848 nan 8.380 nan 0.000 0.424 60 H N 0.737 119.813 119.070 0.011 0.000 2.319 60 H HA 0.013 4.564 4.556 -0.008 0.000 0.299 60 H C 1.919 177.257 175.328 0.016 0.000 1.092 60 H CA 2.199 58.254 56.048 0.013 0.000 1.302 60 H CB -0.244 29.525 29.762 0.012 0.000 1.373 60 H HN 0.224 nan 8.280 nan 0.000 0.497 61 A N 0.604 123.505 122.820 0.135 0.000 1.917 61 A HA -0.201 4.114 4.320 -0.008 0.000 0.219 61 A C 2.535 180.126 177.584 0.012 0.000 1.182 61 A CA 1.985 54.069 52.037 0.078 0.000 0.633 61 A CB -0.960 18.084 19.000 0.073 0.000 0.819 61 A HN 0.548 nan 8.150 nan 0.000 0.448 62 I N -0.675 119.897 120.570 0.004 0.000 2.179 62 I HA -0.217 3.949 4.170 -0.008 0.000 0.242 62 I C 2.372 178.483 176.117 -0.010 0.000 1.088 62 I CA 1.226 62.529 61.300 0.004 0.000 1.357 62 I CB -0.399 37.602 38.000 0.001 0.000 1.051 62 I HN 0.167 nan 8.210 nan 0.000 0.409 63 V N 0.384 120.257 119.914 -0.070 0.000 2.287 63 V HA -0.351 3.765 4.120 -0.008 0.000 0.248 63 V C 2.467 178.487 176.094 -0.123 0.000 1.053 63 V CA 2.167 64.404 62.300 -0.106 0.000 1.027 63 V CB -0.734 30.979 31.823 -0.184 0.000 0.646 63 V HN 0.514 nan 8.190 nan 0.000 0.447 64 Q N -0.632 119.057 119.800 -0.185 0.000 2.119 64 Q HA -0.184 4.151 4.340 -0.008 0.000 0.201 64 Q C 2.279 178.259 176.000 -0.034 0.000 0.972 64 Q CA 1.965 57.693 55.803 -0.125 0.000 0.847 64 Q CB -0.104 28.570 28.738 -0.106 0.000 0.903 64 Q HN 0.675 nan 8.270 nan 0.000 0.433 65 T N 1.342 115.902 114.554 0.011 0.000 2.708 65 T HA -0.169 4.176 4.350 -0.008 0.000 0.266 65 T C 1.666 176.420 174.700 0.090 0.000 1.037 65 T CA 1.221 63.368 62.100 0.078 0.000 1.146 65 T CB -0.272 68.671 68.868 0.125 0.000 0.865 65 T HN 0.204 nan 8.240 nan 0.000 0.435 66 L N 1.269 122.550 121.223 0.097 0.000 1.994 66 L HA -0.037 4.298 4.340 -0.008 0.000 0.208 66 L C 2.497 179.295 176.870 -0.121 0.000 1.071 66 L CA 1.501 56.358 54.840 0.028 0.000 0.745 66 L CB -0.862 41.252 42.059 0.092 0.000 0.892 66 L HN 0.072 nan 8.230 nan 0.000 0.431 67 V N 0.582 120.450 119.914 -0.077 0.000 2.282 67 V HA -0.381 3.734 4.120 -0.008 0.000 0.249 67 V C 2.549 178.582 176.094 -0.102 0.000 1.057 67 V CA 2.174 64.422 62.300 -0.085 0.000 1.032 67 V CB -1.061 30.723 31.823 -0.066 0.000 0.645 67 V HN 0.701 nan 8.190 nan 0.000 0.447 68 N N 0.759 119.408 118.700 -0.085 0.000 2.137 68 N HA -0.212 4.524 4.740 -0.008 0.000 0.190 68 N C 1.864 177.295 175.510 -0.131 0.000 1.017 68 N CA 2.087 55.090 53.050 -0.078 0.000 0.859 68 N CB -0.058 38.407 38.487 -0.037 0.000 1.002 68 N HN 0.642 nan 8.380 nan 0.000 0.428 69 S N -0.774 114.779 115.700 -0.246 0.000 2.561 69 S HA 0.038 4.503 4.470 -0.008 0.000 0.225 69 S C 1.575 175.998 174.600 -0.295 0.000 0.977 69 S CA 0.373 58.347 58.200 -0.377 0.000 0.926 69 S CB 0.364 62.996 63.200 -0.948 0.000 0.769 69 S HN 0.159 nan 8.310 nan 0.000 0.533 70 V N 1.057 120.842 119.914 -0.215 0.000 3.477 70 V HA 0.398 4.513 4.120 -0.008 0.000 0.297 70 V C -0.062 175.974 176.094 -0.097 0.000 1.433 70 V CA 0.058 62.269 62.300 -0.149 0.000 1.052 70 V CB -0.399 31.343 31.823 -0.135 0.000 0.895 70 V HN 0.628 nan 8.190 nan 0.000 0.438 71 N N -1.218 117.429 118.700 -0.090 0.000 2.777 71 N HA 0.125 4.861 4.740 -0.008 0.000 0.260 71 N C -0.012 175.467 175.510 -0.051 0.000 1.113 71 N CA 0.131 53.145 53.050 -0.059 0.000 0.996 71 N CB 1.672 40.131 38.487 -0.048 0.000 1.584 71 N HN -0.195 nan 8.380 nan 0.000 0.573 72 S N 1.905 117.582 115.700 -0.039 0.000 2.593 72 S HA 0.054 4.519 4.470 -0.008 0.000 0.217 72 S C 1.208 175.798 174.600 -0.017 0.000 0.966 72 S CA -0.041 58.142 58.200 -0.029 0.000 0.914 72 S CB 0.054 63.240 63.200 -0.024 0.000 0.776 72 S HN 0.483 nan 8.310 nan 0.000 0.523 73 K N 1.197 121.587 120.400 -0.016 0.000 2.439 73 K HA 0.142 4.457 4.320 -0.008 0.000 0.197 73 K C 0.298 176.896 176.600 -0.004 0.000 1.041 73 K CA 0.429 56.711 56.287 -0.008 0.000 0.970 73 K CB -0.123 32.373 32.500 -0.008 0.000 0.773 73 K HN 0.314 nan 8.250 nan 0.000 0.479 74 I N 2.712 123.277 120.570 -0.008 0.000 2.354 74 I HA 0.246 4.411 4.170 -0.008 0.000 0.292 74 I C -2.394 173.723 176.117 0.001 0.000 0.989 74 I CA -3.526 57.773 61.300 -0.001 0.000 1.188 74 I CB 1.027 39.022 38.000 -0.008 0.000 1.342 74 I HN -0.262 nan 8.210 nan 0.000 0.457 75 P HA 0.112 nan 4.420 nan 0.000 0.269 75 P C -0.191 177.120 177.300 0.019 0.000 1.215 75 P CA -0.197 62.913 63.100 0.017 0.000 0.780 75 P CB 0.670 32.386 31.700 0.026 0.000 0.898 76 K N 0.955 121.367 120.400 0.019 0.000 2.118 76 K HA 0.492 4.808 4.320 -0.008 0.000 0.240 76 K C 0.241 176.862 176.600 0.034 0.000 1.035 76 K CA -0.636 55.666 56.287 0.025 0.000 0.899 76 K CB 0.290 32.804 32.500 0.024 0.000 1.085 76 K HN 0.450 nan 8.250 nan 0.000 0.498 77 A N 0.799 123.643 122.820 0.040 0.000 2.440 77 A HA 0.085 4.400 4.320 -0.008 0.000 0.251 77 A C 0.075 177.680 177.584 0.035 0.000 1.089 77 A CA -0.449 51.618 52.037 0.050 0.000 0.779 77 A CB 0.162 19.194 19.000 0.053 0.000 1.022 77 A HN 0.755 nan 8.150 nan 0.000 0.492 78 C N 1.853 121.176 119.300 0.038 0.000 2.534 78 C HA 0.426 4.881 4.460 -0.008 0.000 0.385 78 C C 0.947 175.952 174.990 0.025 0.000 1.264 78 C CA -0.424 58.609 59.018 0.026 0.000 2.342 78 C CB 0.094 27.855 27.740 0.035 0.000 2.564 78 C HN 0.916 nan 8.230 nan 0.000 0.603 79 c N 7.265 125.872 118.600 0.012 0.000 2.135 79 c HA 0.631 5.196 4.570 -0.008 0.000 0.345 79 c C 0.157 174.280 174.090 0.055 0.000 1.067 79 c CA -0.356 55.986 56.329 0.022 0.000 1.517 79 c CB -2.402 40.102 42.510 -0.010 0.000 1.923 79 c HN 0.750 nan 8.230 nan 0.000 0.466 80 V N 3.759 123.709 119.914 0.059 0.000 3.166 80 V HA 0.781 4.896 4.120 -0.008 0.000 0.317 80 V C -2.768 173.371 176.094 0.074 0.000 1.136 80 V CA -2.749 59.597 62.300 0.076 0.000 1.035 80 V CB 1.279 33.142 31.823 0.067 0.000 1.110 80 V HN 0.494 nan 8.190 nan 0.000 0.450 81 P HA 0.309 nan 4.420 nan 0.000 0.276 81 P C 0.420 177.755 177.300 0.058 0.000 1.230 81 P CA 0.155 63.301 63.100 0.077 0.000 0.776 81 P CB 0.907 32.667 31.700 0.100 0.000 0.888 82 T N -1.457 113.123 114.554 0.043 0.000 2.975 82 T HA 0.200 4.545 4.350 -0.008 0.000 0.257 82 T C 0.321 175.038 174.700 0.029 0.000 1.003 82 T CA 0.125 62.245 62.100 0.034 0.000 0.932 82 T CB 0.210 69.094 68.868 0.027 0.000 1.087 82 T HN 0.259 nan 8.240 nan 0.000 0.512 83 E N 0.874 121.090 120.200 0.026 0.000 2.265 83 E HA 0.571 4.916 4.350 -0.008 0.000 0.262 83 E C -1.634 174.982 176.600 0.026 0.000 0.889 83 E CA -0.406 56.006 56.400 0.019 0.000 0.789 83 E CB 1.901 31.603 29.700 0.003 0.000 1.221 83 E HN 0.276 nan 8.360 nan 0.000 0.414 84 L N 1.323 122.571 121.223 0.041 0.000 2.256 84 L HA 0.618 4.953 4.340 -0.008 0.000 0.261 84 L C 0.080 176.986 176.870 0.060 0.000 1.022 84 L CA -0.628 54.249 54.840 0.062 0.000 0.828 84 L CB 1.755 43.866 42.059 0.087 0.000 1.374 84 L HN 0.550 nan 8.230 nan 0.000 0.436 85 S N -0.964 114.785 115.700 0.083 0.000 2.638 85 S HA 0.952 5.417 4.470 -0.008 0.000 0.274 85 S C -0.937 173.722 174.600 0.098 0.000 1.157 85 S CA -0.475 57.772 58.200 0.078 0.000 0.826 85 S CB 1.562 64.805 63.200 0.071 0.000 1.139 85 S HN 0.863 nan 8.310 nan 0.000 0.474 86 A N 0.722 123.593 122.820 0.084 0.000 2.269 86 A HA 0.955 5.270 4.320 -0.008 0.000 0.327 86 A C -0.143 177.487 177.584 0.075 0.000 1.112 86 A CA -0.952 51.136 52.037 0.086 0.000 0.865 86 A CB 0.345 19.392 19.000 0.079 0.000 1.227 86 A HN 1.656 nan 8.150 nan 0.000 0.498 87 I N -2.779 117.826 120.570 0.058 0.000 2.894 87 I HA 0.647 4.812 4.170 -0.008 0.000 0.302 87 I C -0.538 175.619 176.117 0.067 0.000 1.188 87 I CA -0.561 60.757 61.300 0.031 0.000 1.014 87 I CB 2.161 40.113 38.000 -0.081 0.000 1.242 87 I HN 0.358 nan 8.210 nan 0.000 0.430 88 S N 4.803 120.545 115.700 0.070 0.000 2.586 88 S HA 0.713 5.178 4.470 -0.008 0.000 0.274 88 S C -0.372 174.273 174.600 0.075 0.000 1.281 88 S CA -0.598 57.666 58.200 0.106 0.000 1.035 88 S CB 0.949 64.200 63.200 0.085 0.000 0.962 88 S HN 0.535 nan 8.310 nan 0.000 0.512 89 M N 2.835 122.516 119.600 0.134 0.000 2.324 89 M HA 0.355 4.831 4.480 -0.008 0.000 0.288 89 M C -1.688 174.712 176.300 0.165 0.000 1.097 89 M CA -0.686 54.634 55.300 0.033 0.000 0.928 89 M CB 2.006 34.440 32.600 -0.277 0.000 1.648 89 M HN 0.414 nan 8.290 nan 0.000 0.460 90 L N 5.421 126.683 121.223 0.065 0.000 2.272 90 L HA 0.627 4.962 4.340 -0.008 0.000 0.289 90 L C -1.165 175.733 176.870 0.046 0.000 1.032 90 L CA 0.024 54.890 54.840 0.044 0.000 0.810 90 L CB 0.388 42.447 42.059 0.001 0.000 1.205 90 L HN 0.607 nan 8.230 nan 0.000 0.422 91 Y N 3.261 123.530 120.300 -0.052 0.000 2.818 91 Y HA 0.809 5.363 4.550 0.007 0.000 0.322 91 Y C -1.789 174.136 175.900 0.041 0.000 1.323 91 Y CA -1.822 56.240 58.100 -0.063 0.000 1.090 91 Y CB 1.098 39.516 38.460 -0.070 0.000 1.328 91 Y HN 0.292 nan 8.280 nan 0.000 0.482 92 L N 2.856 124.202 121.223 0.204 0.000 2.343 92 L HA 0.385 4.720 4.340 -0.008 0.000 0.278 92 L C -0.862 176.176 176.870 0.281 0.000 0.996 92 L CA -0.932 53.963 54.840 0.091 0.000 0.831 92 L CB 1.312 43.432 42.059 0.101 0.000 1.232 92 L HN 0.791 nan 8.230 nan 0.000 0.413 93 D N 1.835 122.326 120.400 0.151 0.000 2.346 93 D HA -0.073 4.562 4.640 -0.008 0.000 0.249 93 D C 1.138 177.501 176.300 0.106 0.000 1.308 93 D CA -0.316 53.819 54.000 0.224 0.000 0.987 93 D CB 0.591 41.478 40.800 0.145 0.000 1.114 93 D HN 0.589 nan 8.370 nan 0.000 0.529 94 E N -0.322 119.907 120.200 0.049 0.000 2.331 94 E HA -0.228 4.118 4.350 -0.008 0.000 0.199 94 E C 0.183 176.791 176.600 0.013 0.000 1.008 94 E CA 0.862 57.268 56.400 0.010 0.000 0.843 94 E CB -0.683 29.005 29.700 -0.020 0.000 0.761 94 E HN 0.461 nan 8.360 nan 0.000 0.507 95 N N 1.095 119.804 118.700 0.016 0.000 2.235 95 N HA -0.004 4.731 4.740 -0.008 0.000 0.209 95 N C -0.428 175.086 175.510 0.007 0.000 1.122 95 N CA 0.068 53.122 53.050 0.007 0.000 0.845 95 N CB 0.534 39.021 38.487 -0.000 0.000 1.004 95 N HN 0.066 nan 8.380 nan 0.000 0.499 96 E N 0.017 120.228 120.200 0.018 0.000 2.868 96 E HA -0.178 4.167 4.350 -0.008 0.000 0.278 96 E C -0.528 176.066 176.600 -0.009 0.000 1.009 96 E CA 0.750 57.159 56.400 0.015 0.000 0.856 96 E CB -1.566 28.142 29.700 0.013 0.000 1.428 96 E HN 0.490 nan 8.360 nan 0.000 0.423 97 K N 0.114 120.498 120.400 -0.026 0.000 2.143 97 K HA 0.428 4.743 4.320 -0.008 0.000 0.272 97 K C 0.292 176.826 176.600 -0.111 0.000 1.001 97 K CA -0.539 55.714 56.287 -0.057 0.000 0.915 97 K CB 1.590 34.054 32.500 -0.059 0.000 1.047 97 K HN -0.178 nan 8.250 nan 0.000 0.458 98 V N 3.966 123.812 119.914 -0.113 0.000 2.408 98 V HA 0.124 4.239 4.120 -0.008 0.000 0.267 98 V C -0.086 175.872 176.094 -0.228 0.000 1.047 98 V CA -0.574 61.631 62.300 -0.158 0.000 0.937 98 V CB 0.875 32.641 31.823 -0.094 0.000 0.999 98 V HN 0.415 nan 8.190 nan 0.000 0.472 99 V N 6.217 125.873 119.914 -0.430 0.000 2.555 99 V HA 0.495 4.610 4.120 -0.008 0.000 0.302 99 V C -0.398 175.505 176.094 -0.318 0.000 1.038 99 V CA -0.761 61.261 62.300 -0.463 0.000 0.887 99 V CB 1.924 33.245 31.823 -0.837 0.000 0.991 99 V HN 0.653 nan 8.190 nan 0.000 0.434 100 L N 4.801 125.960 121.223 -0.107 0.000 2.301 100 L HA 0.584 4.919 4.340 -0.008 0.000 0.278 100 L C -0.325 176.596 176.870 0.085 0.000 1.022 100 L CA 0.146 54.996 54.840 0.017 0.000 0.854 100 L CB 0.616 42.678 42.059 0.005 0.000 1.226 100 L HN 0.727 nan 8.230 nan 0.000 0.429 101 K N 3.124 123.664 120.400 0.233 0.000 2.259 101 K HA 0.432 4.747 4.320 -0.008 0.000 0.249 101 K C -0.842 175.866 176.600 0.180 0.000 0.942 101 K CA -0.797 55.591 56.287 0.168 0.000 0.816 101 K CB 1.495 34.090 32.500 0.158 0.000 1.155 101 K HN 0.560 nan 8.250 nan 0.000 0.428 102 N N 2.794 121.523 118.700 0.050 0.000 2.500 102 N HA 0.129 4.864 4.740 -0.008 0.000 0.236 102 N C -1.767 173.767 175.510 0.041 0.000 1.022 102 N CA -0.274 52.828 53.050 0.086 0.000 0.935 102 N CB 0.178 38.691 38.487 0.043 0.000 1.147 102 N HN 0.346 nan 8.380 nan 0.000 0.512 103 Y N 2.029 122.327 120.300 -0.004 0.000 2.393 103 Y HA 0.203 4.744 4.550 -0.015 0.000 0.338 103 Y C 0.838 176.738 175.900 -0.000 0.000 1.029 103 Y CA -0.287 57.805 58.100 -0.014 0.000 1.239 103 Y CB 0.600 39.031 38.460 -0.048 0.000 1.170 103 Y HN 0.342 nan 8.280 nan 0.000 0.515 104 Q N 2.080 121.949 119.800 0.114 0.000 2.312 104 Q HA 0.105 4.440 4.340 -0.008 0.000 0.236 104 Q C 0.059 176.129 176.000 0.118 0.000 0.965 104 Q CA -0.233 55.625 55.803 0.091 0.000 0.894 104 Q CB 0.624 29.392 28.738 0.050 0.000 1.225 104 Q HN 0.719 nan 8.270 nan 0.000 0.478 105 D N 0.363 120.828 120.400 0.107 0.000 2.772 105 D HA -0.180 4.455 4.640 -0.008 0.000 0.233 105 D C 0.533 176.932 176.300 0.165 0.000 1.143 105 D CA 0.603 54.677 54.000 0.123 0.000 0.700 105 D CB -0.364 40.501 40.800 0.109 0.000 1.076 105 D HN 0.441 nan 8.370 nan 0.000 0.430 106 M N -0.944 118.759 119.600 0.172 0.000 2.552 106 M HA 0.081 4.557 4.480 -0.008 0.000 0.264 106 M C 0.893 177.414 176.300 0.369 0.000 1.159 106 M CA 0.700 56.132 55.300 0.219 0.000 1.176 106 M CB 0.506 33.128 32.600 0.036 0.000 1.327 106 M HN -0.146 nan 8.290 nan 0.000 0.481 107 V N 1.319 121.416 119.914 0.304 0.000 2.459 107 V HA 0.275 4.391 4.120 -0.008 0.000 0.295 107 V C -0.093 176.131 176.094 0.216 0.000 1.029 107 V CA -0.869 61.644 62.300 0.354 0.000 0.874 107 V CB 2.335 34.365 31.823 0.345 0.000 0.985 107 V HN -0.104 nan 8.190 nan 0.000 0.438 108 V N 5.491 125.537 119.914 0.220 0.000 2.405 108 V HA 0.178 4.294 4.120 -0.008 0.000 0.264 108 V C 1.072 177.107 176.094 -0.099 0.000 1.048 108 V CA 0.070 62.428 62.300 0.096 0.000 0.966 108 V CB 0.721 32.638 31.823 0.156 0.000 1.015 108 V HN 0.930 nan 8.190 nan 0.000 0.477 109 E N 3.569 123.723 120.200 -0.077 0.000 2.075 109 E HA 0.170 4.515 4.350 -0.008 0.000 0.190 109 E C 0.996 177.517 176.600 -0.131 0.000 0.969 109 E CA 0.821 57.134 56.400 -0.145 0.000 0.815 109 E CB 0.477 30.137 29.700 -0.068 0.000 0.776 109 E HN 0.730 nan 8.360 nan 0.000 0.457 110 G N -0.216 108.548 108.800 -0.059 0.000 2.563 110 G HA2 0.479 4.434 3.960 -0.008 0.000 0.302 110 G HA3 0.479 4.434 3.960 -0.008 0.000 0.302 110 G C -0.843 174.055 174.900 -0.003 0.000 1.301 110 G CA -0.451 44.626 45.100 -0.038 0.000 0.965 110 G HN 0.111 nan 8.290 nan 0.000 0.480 111 c N -0.454 118.149 118.600 0.006 0.000 2.562 111 c HA 1.070 5.636 4.570 -0.008 0.000 0.332 111 c C 0.787 174.897 174.090 0.034 0.000 1.201 111 c CA 0.134 56.481 56.329 0.031 0.000 1.803 111 c CB 1.317 43.851 42.510 0.039 0.000 2.328 111 c HN 1.195 nan 8.230 nan 0.000 0.500 112 G N -0.339 108.483 108.800 0.038 0.000 2.600 112 G HA2 0.580 4.535 3.960 -0.008 0.000 0.293 112 G HA3 0.580 4.535 3.960 -0.008 0.000 0.293 112 G C -1.756 173.162 174.900 0.030 0.000 1.408 112 G CA -0.298 44.820 45.100 0.030 0.000 0.782 112 G HN 0.797 nan 8.290 nan 0.000 0.482 113 c N 0.742 119.355 118.600 0.022 0.000 2.319 113 c HA 0.917 5.482 4.570 -0.008 0.000 0.335 113 c C 0.286 174.398 174.090 0.037 0.000 1.274 113 c CA -0.755 55.589 56.329 0.025 0.000 1.806 113 c CB 0.342 42.861 42.510 0.015 0.000 2.329 113 c HN 0.638 nan 8.230 nan 0.000 0.524 114 R N 0.000 120.529 120.500 0.048 0.000 2.786 114 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 114 R CA 0.000 56.136 56.100 0.060 0.000 0.921 114 R CB 0.000 30.326 30.300 0.043 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535