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 1d4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY DATA SEQUENCE PVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.329 0.000 1.302 2 D N 1.632 122.084 120.400 0.087 0.000 2.264 2 D HA 0.068 4.705 4.640 -0.005 0.000 0.208 2 D C 1.820 178.152 176.300 0.053 0.000 0.966 2 D CA 1.495 55.569 54.000 0.123 0.000 0.864 2 D CB 0.379 41.230 40.800 0.085 0.000 0.933 2 D HN 0.773 nan 8.370 nan 0.000 0.499 3 A N 0.372 123.201 122.820 0.015 0.000 2.209 3 A HA 0.014 4.331 4.320 -0.005 0.000 0.212 3 A C 1.041 178.612 177.584 -0.022 0.000 1.158 3 A CA 0.186 52.219 52.037 -0.007 0.000 0.742 3 A CB 0.071 19.063 19.000 -0.013 0.000 0.790 3 A HN 0.034 nan 8.150 nan 0.000 0.472 4 V N 0.630 120.531 119.914 -0.022 0.000 2.353 4 V HA 0.316 4.433 4.120 -0.005 0.000 0.264 4 V C 1.511 177.612 176.094 0.013 0.000 1.049 4 V CA 0.183 62.466 62.300 -0.029 0.000 0.896 4 V CB 0.348 32.115 31.823 -0.092 0.000 1.025 4 V HN 0.468 nan 8.190 nan 0.000 0.475 5 A N 4.941 127.755 122.820 -0.011 0.000 1.972 5 A HA -0.082 4.235 4.320 -0.005 0.000 0.219 5 A C 1.922 179.479 177.584 -0.045 0.000 1.169 5 A CA 1.914 53.931 52.037 -0.035 0.000 0.635 5 A CB -0.282 18.698 19.000 -0.033 0.000 0.810 5 A HN 1.119 nan 8.150 nan 0.000 0.446 6 V N -4.162 115.759 119.914 0.012 0.000 3.573 6 V HA 0.086 4.204 4.120 -0.005 0.000 0.270 6 V C 0.939 177.153 176.094 0.199 0.000 1.221 6 V CA 0.273 62.613 62.300 0.066 0.000 1.163 6 V CB -1.547 30.290 31.823 0.023 0.000 0.847 6 V HN 0.434 nan 8.190 nan 0.000 0.468 7 Y N 2.840 123.132 120.300 -0.012 0.000 2.393 7 Y HA 0.500 5.045 4.550 -0.008 0.000 0.338 7 Y C -0.134 175.753 175.900 -0.023 0.000 1.029 7 Y CA -1.292 56.820 58.100 0.021 0.000 1.239 7 Y CB -0.011 38.411 38.460 -0.063 0.000 1.170 7 Y HN 0.385 nan 8.280 nan 0.000 0.515 8 H N 4.044 122.824 119.070 -0.483 0.000 2.683 8 H HA 0.318 4.872 4.556 -0.005 0.000 0.270 8 H C 1.001 175.908 175.328 -0.702 0.000 1.201 8 H CA -0.139 55.627 56.048 -0.470 0.000 1.277 8 H CB 1.141 30.785 29.762 -0.196 0.000 1.400 8 H HN 0.914 nan 8.280 nan 0.000 0.504 9 G N 1.470 109.750 108.800 -0.867 0.000 2.848 9 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.208 9 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.208 9 G C 0.979 175.798 174.900 -0.136 0.000 1.152 9 G CA 0.061 44.818 45.100 -0.572 0.000 0.789 9 G HN 0.398 nan 8.290 nan 0.000 0.531 10 K N -0.126 120.212 120.400 -0.104 0.000 2.447 10 K HA 0.287 4.604 4.320 -0.005 0.000 0.205 10 K C 0.490 177.085 176.600 -0.008 0.000 1.059 10 K CA -0.316 55.955 56.287 -0.028 0.000 1.065 10 K CB 0.669 33.154 32.500 -0.024 0.000 0.885 10 K HN 0.481 nan 8.250 nan 0.000 0.545 11 I N -1.105 119.461 120.570 -0.006 0.000 2.566 11 I HA 0.354 4.521 4.170 -0.005 0.000 0.303 11 I C 0.416 176.536 176.117 0.005 0.000 0.983 11 I CA -0.781 60.519 61.300 -0.000 0.000 1.235 11 I CB 1.536 39.530 38.000 -0.010 0.000 1.386 11 I HN -0.122 nan 8.210 nan 0.000 0.494 12 S N 4.343 120.041 115.700 -0.003 0.000 2.655 12 S HA 0.301 4.768 4.470 -0.005 0.000 0.265 12 S C 1.077 175.672 174.600 -0.008 0.000 1.240 12 S CA -0.463 57.736 58.200 -0.002 0.000 0.986 12 S CB 1.505 64.701 63.200 -0.007 0.000 0.985 12 S HN 0.936 nan 8.310 nan 0.000 0.562 13 R N 0.488 120.985 120.500 -0.006 0.000 2.073 13 R HA -0.156 4.181 4.340 -0.005 0.000 0.234 13 R C 2.184 178.467 176.300 -0.027 0.000 1.134 13 R CA 1.909 58.002 56.100 -0.012 0.000 0.952 13 R CB -0.651 29.642 30.300 -0.011 0.000 0.850 13 R HN 0.917 nan 8.270 nan 0.000 0.433 14 E N -0.528 119.655 120.200 -0.028 0.000 2.085 14 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 14 E C 1.519 178.094 176.600 -0.041 0.000 0.994 14 E CA 1.996 58.374 56.400 -0.036 0.000 0.801 14 E CB 0.006 29.687 29.700 -0.031 0.000 0.743 14 E HN 0.400 nan 8.360 nan 0.000 0.453 15 T N -0.300 114.232 114.554 -0.037 0.000 2.746 15 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 15 T C 1.693 176.352 174.700 -0.068 0.000 1.039 15 T CA 1.118 63.191 62.100 -0.045 0.000 1.142 15 T CB -0.661 68.186 68.868 -0.036 0.000 0.866 15 T HN 0.423 nan 8.240 nan 0.000 0.444 16 G N 1.582 110.341 108.800 -0.069 0.000 2.476 16 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.218 16 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.218 16 G C 1.433 176.291 174.900 -0.069 0.000 1.164 16 G CA 0.993 46.041 45.100 -0.087 0.000 0.768 16 G HN 0.557 nan 8.290 nan 0.000 0.560 17 E N 0.442 120.610 120.200 -0.054 0.000 2.077 17 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 17 E C 2.528 179.094 176.600 -0.056 0.000 0.989 17 E CA 1.055 57.422 56.400 -0.054 0.000 0.800 17 E CB -0.121 29.539 29.700 -0.066 0.000 0.746 17 E HN 0.403 nan 8.360 nan 0.000 0.452 18 K N 0.606 120.972 120.400 -0.058 0.000 2.097 18 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 18 K C 2.233 178.801 176.600 -0.054 0.000 1.050 18 K CA 0.771 57.026 56.287 -0.053 0.000 0.938 18 K CB -0.099 32.372 32.500 -0.048 0.000 0.718 18 K HN 0.094 nan 8.250 nan 0.000 0.442 19 L N 0.902 122.084 121.223 -0.069 0.000 2.046 19 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 19 L C 2.315 179.149 176.870 -0.060 0.000 1.077 19 L CA 1.139 55.933 54.840 -0.078 0.000 0.747 19 L CB -0.332 41.643 42.059 -0.140 0.000 0.896 19 L HN 0.166 nan 8.230 nan 0.000 0.432 20 L N -0.868 120.324 121.223 -0.051 0.000 2.027 20 L HA -0.217 4.120 4.340 -0.005 0.000 0.206 20 L C 2.482 179.349 176.870 -0.004 0.000 1.074 20 L CA 1.120 55.952 54.840 -0.012 0.000 0.745 20 L CB -0.421 41.649 42.059 0.018 0.000 0.898 20 L HN 0.241 nan 8.230 nan 0.000 0.433 21 L N -0.167 121.045 121.223 -0.019 0.000 2.127 21 L HA -0.198 4.139 4.340 -0.005 0.000 0.211 21 L C 2.761 179.615 176.870 -0.027 0.000 1.089 21 L CA 1.104 55.931 54.840 -0.023 0.000 0.757 21 L CB -0.683 41.350 42.059 -0.043 0.000 0.899 21 L HN 0.238 nan 8.230 nan 0.000 0.434 22 A N -0.215 122.586 122.820 -0.032 0.000 2.125 22 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 22 A C 2.371 179.936 177.584 -0.033 0.000 1.156 22 A CA 1.918 53.935 52.037 -0.033 0.000 0.671 22 A CB -0.846 18.134 19.000 -0.033 0.000 0.794 22 A HN 0.548 nan 8.150 nan 0.000 0.459 23 T N -3.946 110.591 114.554 -0.030 0.000 3.023 23 T HA 0.294 4.641 4.350 -0.005 0.000 0.266 23 T C 1.579 176.249 174.700 -0.051 0.000 1.093 23 T CA 1.104 63.180 62.100 -0.041 0.000 1.129 23 T CB -0.565 68.283 68.868 -0.033 0.000 0.899 23 T HN 1.608 nan 8.240 nan 0.000 0.491 24 G N 1.076 109.856 108.800 -0.034 0.000 2.233 24 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.270 24 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.270 24 G C -0.201 174.675 174.900 -0.039 0.000 1.011 24 G CA 0.479 45.558 45.100 -0.036 0.000 0.762 24 G HN 0.779 nan 8.290 nan 0.000 0.511 25 L N 0.817 122.024 121.223 -0.027 0.000 2.415 25 L HA 0.541 4.878 4.340 -0.005 0.000 0.268 25 L C -0.563 176.360 176.870 0.089 0.000 0.984 25 L CA -1.420 53.395 54.840 -0.043 0.000 0.853 25 L CB 1.376 43.312 42.059 -0.206 0.000 1.215 25 L HN 0.044 nan 8.230 nan 0.000 0.419 26 D N 3.760 124.247 120.400 0.146 0.000 2.488 26 D HA 0.431 5.068 4.640 -0.005 0.000 0.238 26 D C 1.184 177.701 176.300 0.361 0.000 1.138 26 D CA 1.629 55.780 54.000 0.251 0.000 0.873 26 D CB 1.153 42.111 40.800 0.263 0.000 1.183 26 D HN 0.913 nan 8.370 nan 0.000 0.458 27 G N 1.553 110.568 108.800 0.357 0.000 2.194 27 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.236 27 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.236 27 G C 0.427 175.594 174.900 0.444 0.000 0.987 27 G CA 0.178 45.488 45.100 0.351 0.000 0.635 27 G HN 0.524 nan 8.290 nan 0.000 0.520 28 S N 0.544 116.506 115.700 0.437 0.000 2.549 28 S HA 0.617 5.084 4.470 -0.005 0.000 0.279 28 S C -0.208 174.585 174.600 0.322 0.000 1.321 28 S CA 0.533 58.945 58.200 0.354 0.000 1.054 28 S CB 0.516 63.833 63.200 0.195 0.000 0.899 28 S HN 1.122 nan 8.310 nan 0.000 0.497 29 Y N 0.458 120.831 120.300 0.122 0.000 2.625 29 Y HA 0.804 5.350 4.550 -0.007 0.000 0.338 29 Y C -1.207 174.735 175.900 0.070 0.000 1.123 29 Y CA -1.672 56.482 58.100 0.089 0.000 1.046 29 Y CB 0.740 39.244 38.460 0.074 0.000 1.299 29 Y HN 0.503 nan 8.280 nan 0.000 0.464 30 L N 0.535 121.851 121.223 0.156 0.000 2.630 30 L HA 0.856 5.193 4.340 -0.005 0.000 0.258 30 L C -2.162 174.831 176.870 0.204 0.000 1.072 30 L CA -1.218 53.678 54.840 0.094 0.000 0.885 30 L CB 1.686 43.703 42.059 -0.070 0.000 1.502 30 L HN 0.797 nan 8.230 nan 0.000 0.406 31 L N 0.976 122.338 121.223 0.232 0.000 2.346 31 L HA 0.927 5.264 4.340 -0.005 0.000 0.274 31 L C -0.452 176.623 176.870 0.341 0.000 1.007 31 L CA -0.036 54.968 54.840 0.273 0.000 0.818 31 L CB 1.496 43.702 42.059 0.245 0.000 1.284 31 L HN 0.975 nan 8.230 nan 0.000 0.424 32 R N 1.030 121.737 120.500 0.346 0.000 2.795 32 R HA 0.646 4.983 4.340 -0.005 0.000 0.268 32 R C -1.425 175.144 176.300 0.448 0.000 1.041 32 R CA -1.030 55.264 56.100 0.323 0.000 0.927 32 R CB 0.753 31.139 30.300 0.143 0.000 1.235 32 R HN 0.339 nan 8.270 nan 0.000 0.463 33 D N 0.926 121.550 120.400 0.372 0.000 2.341 33 D HA 0.092 4.729 4.640 -0.005 0.000 0.245 33 D C -0.248 176.119 176.300 0.112 0.000 1.106 33 D CA 0.053 54.203 54.000 0.249 0.000 0.905 33 D CB 1.503 42.402 40.800 0.166 0.000 1.202 33 D HN 0.462 nan 8.370 nan 0.000 0.426 34 S N 0.261 115.979 115.700 0.030 0.000 2.562 34 S HA -0.001 4.466 4.470 -0.005 0.000 0.281 34 S C 0.868 175.472 174.600 0.007 0.000 1.333 34 S CA -0.354 57.857 58.200 0.019 0.000 1.052 34 S CB 0.297 63.492 63.200 -0.009 0.000 0.884 34 S HN 0.454 nan 8.310 nan 0.000 0.506 35 E N 2.607 122.813 120.200 0.010 0.000 2.465 35 E HA 0.266 4.613 4.350 -0.005 0.000 0.195 35 E C 0.668 177.267 176.600 -0.003 0.000 1.028 35 E CA -0.175 56.227 56.400 0.004 0.000 0.899 35 E CB 0.300 30.003 29.700 0.006 0.000 1.032 35 E HN 0.448 nan 8.360 nan 0.000 0.468 36 S N -0.143 115.554 115.700 -0.005 0.000 2.670 36 S HA 0.152 4.619 4.470 -0.005 0.000 0.241 36 S C 0.258 174.852 174.600 -0.011 0.000 1.077 36 S CA -0.225 57.971 58.200 -0.007 0.000 0.899 36 S CB 1.190 64.386 63.200 -0.007 0.000 0.835 36 S HN 0.105 nan 8.310 nan 0.000 0.481 37 V N 4.203 124.107 119.914 -0.016 0.000 2.325 37 V HA 0.389 4.506 4.120 -0.005 0.000 0.280 37 V C -2.910 173.159 176.094 -0.042 0.000 1.016 37 V CA -2.208 60.079 62.300 -0.022 0.000 0.818 37 V CB 0.861 32.674 31.823 -0.016 0.000 1.019 37 V HN 0.063 nan 8.190 nan 0.000 0.434 38 P HA 0.234 nan 4.420 nan 0.000 0.264 38 P C 1.111 178.365 177.300 -0.077 0.000 1.193 38 P CA 1.395 64.466 63.100 -0.049 0.000 0.763 38 P CB 0.700 32.383 31.700 -0.027 0.000 0.810 39 G N 0.898 109.620 108.800 -0.130 0.000 2.195 39 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.246 39 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.246 39 G C 0.096 174.817 174.900 -0.299 0.000 0.984 39 G CA -0.076 44.923 45.100 -0.168 0.000 0.633 39 G HN 0.545 nan 8.290 nan 0.000 0.525 40 V N 0.287 120.032 119.914 -0.282 0.000 2.834 40 V HA 0.796 4.913 4.120 -0.005 0.000 0.313 40 V C 0.109 175.970 176.094 -0.389 0.000 1.060 40 V CA -0.881 61.282 62.300 -0.228 0.000 0.989 40 V CB 1.526 33.322 31.823 -0.045 0.000 1.041 40 V HN 0.247 nan 8.190 nan 0.000 0.459 41 Y N 0.081 120.480 120.300 0.165 0.000 2.621 41 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 41 Y C -0.014 175.966 175.900 0.134 0.000 1.074 41 Y CA -0.728 57.470 58.100 0.164 0.000 1.149 41 Y CB 1.731 40.286 38.460 0.159 0.000 1.302 41 Y HN 0.482 nan 8.280 nan 0.000 0.501 42 C N 2.369 121.853 119.300 0.306 0.000 2.381 42 C HA 0.460 4.917 4.460 -0.005 0.000 0.328 42 C C -0.851 174.258 174.990 0.198 0.000 1.190 42 C CA -0.867 58.271 59.018 0.200 0.000 1.369 42 C CB 0.428 28.249 27.740 0.135 0.000 2.029 42 C HN 0.611 nan 8.230 nan 0.000 0.448 43 L N 4.149 125.480 121.223 0.180 0.000 2.260 43 L HA 0.601 4.938 4.340 -0.005 0.000 0.289 43 L C -0.476 176.521 176.870 0.213 0.000 1.057 43 L CA 0.352 55.293 54.840 0.168 0.000 0.811 43 L CB 0.054 42.159 42.059 0.076 0.000 1.184 43 L HN 0.801 nan 8.230 nan 0.000 0.429 44 C N 4.697 124.121 119.300 0.207 0.000 2.345 44 C HA 0.749 5.206 4.460 -0.005 0.000 0.323 44 C C -0.149 174.989 174.990 0.246 0.000 1.276 44 C CA -1.005 58.130 59.018 0.195 0.000 1.543 44 C CB 0.945 28.758 27.740 0.122 0.000 2.211 44 C HN 0.675 nan 8.230 nan 0.000 0.493 45 V N 5.302 125.384 119.914 0.280 0.000 2.760 45 V HA 0.621 4.738 4.120 -0.005 0.000 0.309 45 V C -0.932 175.367 176.094 0.342 0.000 1.077 45 V CA -0.558 61.925 62.300 0.306 0.000 0.910 45 V CB 1.839 33.821 31.823 0.264 0.000 1.008 45 V HN 0.769 nan 8.190 nan 0.000 0.424 46 L N 7.159 128.567 121.223 0.309 0.000 2.360 46 L HA 0.500 4.837 4.340 -0.005 0.000 0.276 46 L C -1.114 176.014 176.870 0.429 0.000 1.121 46 L CA 0.373 55.403 54.840 0.316 0.000 0.845 46 L CB 0.640 42.828 42.059 0.215 0.000 1.143 46 L HN 0.761 nan 8.230 nan 0.000 0.452 47 Y N 4.612 125.138 120.300 0.377 0.000 2.332 47 Y HA 0.297 4.843 4.550 -0.007 0.000 0.325 47 Y C -0.113 176.057 175.900 0.451 0.000 1.054 47 Y CA -0.688 57.611 58.100 0.332 0.000 1.119 47 Y CB 0.435 38.972 38.460 0.128 0.000 1.168 47 Y HN 0.818 nan 8.280 nan 0.000 0.439 48 H N 4.418 123.290 119.070 -0.331 0.000 2.604 48 H HA -0.234 4.319 4.556 -0.005 0.000 0.321 48 H C 1.297 176.692 175.328 0.112 0.000 1.132 48 H CA 0.945 56.856 56.048 -0.230 0.000 1.129 48 H CB -0.970 28.503 29.762 -0.481 0.000 1.526 48 H HN 1.243 nan 8.280 nan 0.000 0.415 49 G N -1.145 107.771 108.800 0.194 0.000 2.199 49 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.254 49 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.254 49 G C -0.240 174.653 174.900 -0.011 0.000 0.982 49 G CA 0.603 45.759 45.100 0.094 0.000 0.632 49 G HN 0.515 nan 8.290 nan 0.000 0.529 50 Y N -0.723 119.641 120.300 0.106 0.000 2.509 50 Y HA 0.732 5.275 4.550 -0.010 0.000 0.341 50 Y C 0.239 176.107 175.900 -0.055 0.000 1.038 50 Y CA -1.330 56.754 58.100 -0.026 0.000 1.089 50 Y CB 1.451 39.833 38.460 -0.130 0.000 1.241 50 Y HN 0.017 nan 8.280 nan 0.000 0.468 51 I N 2.960 123.486 120.570 -0.075 0.000 2.337 51 I HA 0.196 4.363 4.170 -0.005 0.000 0.285 51 I C -1.144 174.872 176.117 -0.169 0.000 1.041 51 I CA -0.737 60.547 61.300 -0.025 0.000 1.199 51 I CB -0.220 37.772 38.000 -0.013 0.000 1.370 51 I HN 0.368 nan 8.210 nan 0.000 0.470 52 Y N 4.434 124.812 120.300 0.130 0.000 2.436 52 Y HA 0.370 4.919 4.550 -0.001 0.000 0.336 52 Y C 0.793 176.676 175.900 -0.029 0.000 1.049 52 Y CA 0.118 58.233 58.100 0.024 0.000 1.294 52 Y CB 0.656 39.172 38.460 0.093 0.000 1.179 52 Y HN 0.420 nan 8.280 nan 0.000 0.520 53 T N 4.131 118.586 114.554 -0.166 0.000 2.812 53 T HA 0.409 4.756 4.350 -0.005 0.000 0.282 53 T C -1.313 173.191 174.700 -0.328 0.000 0.990 53 T CA -0.802 61.236 62.100 -0.104 0.000 0.960 53 T CB 0.340 69.172 68.868 -0.058 0.000 0.948 53 T HN 0.254 nan 8.240 nan 0.000 0.438 54 Y N 1.825 122.125 120.300 0.001 0.000 2.328 54 Y HA 0.437 4.989 4.550 0.003 0.000 0.333 54 Y C 0.933 176.833 175.900 -0.000 0.000 0.958 54 Y CA -1.123 56.955 58.100 -0.037 0.000 1.167 54 Y CB 1.041 39.416 38.460 -0.143 0.000 1.151 54 Y HN 0.324 nan 8.280 nan 0.000 0.470 55 R N 2.170 122.734 120.500 0.108 0.000 2.491 55 R HA 0.463 4.800 4.340 -0.005 0.000 0.283 55 R C -1.041 175.353 176.300 0.157 0.000 1.072 55 R CA -0.378 55.793 56.100 0.118 0.000 1.048 55 R CB 0.799 31.142 30.300 0.072 0.000 0.983 55 R HN 0.367 nan 8.270 nan 0.000 0.450 56 V N 2.377 122.425 119.914 0.223 0.000 2.487 56 V HA 0.302 4.419 4.120 -0.005 0.000 0.298 56 V C -0.447 175.901 176.094 0.424 0.000 1.028 56 V CA -0.529 61.951 62.300 0.300 0.000 0.860 56 V CB 2.040 34.034 31.823 0.285 0.000 0.991 56 V HN 0.792 nan 8.190 nan 0.000 0.427 57 S N 3.354 119.274 115.700 0.368 0.000 2.568 57 S HA 0.589 5.056 4.470 -0.005 0.000 0.293 57 S C -0.783 173.882 174.600 0.109 0.000 1.089 57 S CA -0.661 57.695 58.200 0.260 0.000 0.945 57 S CB 2.099 65.374 63.200 0.126 0.000 1.077 57 S HN 0.776 nan 8.310 nan 0.000 0.485 58 Q N 1.563 121.224 119.800 -0.232 0.000 2.230 58 Q HA 0.486 4.823 4.340 -0.005 0.000 0.253 58 Q C -0.155 175.666 176.000 -0.299 0.000 0.919 58 Q CA -0.609 54.776 55.803 -0.696 0.000 0.908 58 Q CB 0.914 28.986 28.738 -1.110 0.000 1.245 58 Q HN 0.795 nan 8.270 nan 0.000 0.437 59 T N -0.811 113.594 114.554 -0.249 0.000 2.882 59 T HA 0.039 4.386 4.350 -0.005 0.000 0.287 59 T C 1.037 175.652 174.700 -0.142 0.000 1.014 59 T CA -0.295 61.732 62.100 -0.122 0.000 1.049 59 T CB 1.121 69.936 68.868 -0.088 0.000 1.001 59 T HN 0.849 nan 8.240 nan 0.000 0.525 60 E N 0.530 120.674 120.200 -0.095 0.000 2.396 60 E HA -0.177 4.170 4.350 -0.005 0.000 0.200 60 E C 0.691 177.246 176.600 -0.076 0.000 1.023 60 E CA 1.420 57.773 56.400 -0.077 0.000 0.857 60 E CB -0.525 29.141 29.700 -0.057 0.000 0.775 60 E HN 0.834 nan 8.360 nan 0.000 0.525 61 T N -2.952 111.548 114.554 -0.090 0.000 3.084 61 T HA 0.461 4.808 4.350 -0.005 0.000 0.270 61 T C 1.170 175.821 174.700 -0.081 0.000 1.008 61 T CA 0.008 62.061 62.100 -0.077 0.000 0.900 61 T CB 1.057 69.876 68.868 -0.082 0.000 1.084 61 T HN 0.317 nan 8.240 nan 0.000 0.538 62 G N 1.959 110.686 108.800 -0.122 0.000 2.194 62 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.236 62 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.236 62 G C 0.375 175.154 174.900 -0.202 0.000 0.987 62 G CA 0.092 45.104 45.100 -0.148 0.000 0.635 62 G HN 1.065 nan 8.290 nan 0.000 0.520 63 S N -0.999 114.617 115.700 -0.140 0.000 2.713 63 S HA 0.782 5.249 4.470 -0.005 0.000 0.277 63 S C -0.353 174.190 174.600 -0.095 0.000 1.168 63 S CA -0.450 57.748 58.200 -0.002 0.000 0.994 63 S CB 1.402 64.674 63.200 0.120 0.000 1.054 63 S HN 0.575 nan 8.310 nan 0.000 0.555 64 W N 0.280 121.732 121.300 0.253 0.000 2.761 64 W HA 0.669 5.324 4.660 -0.009 0.000 0.340 64 W C -0.150 176.518 176.519 0.249 0.000 1.072 64 W CA -0.286 57.199 57.345 0.233 0.000 1.215 64 W CB 2.120 31.686 29.460 0.176 0.000 1.420 64 W HN 1.020 nan 8.180 nan 0.000 0.519 65 S N 0.827 116.748 115.700 0.367 0.000 2.579 65 S HA 0.910 5.377 4.470 -0.005 0.000 0.272 65 S C -1.064 173.633 174.600 0.161 0.000 1.141 65 S CA -1.106 57.172 58.200 0.130 0.000 0.843 65 S CB 1.573 64.528 63.200 -0.407 0.000 1.122 65 S HN 0.819 nan 8.310 nan 0.000 0.468 66 A N 0.642 123.532 122.820 0.118 0.000 2.312 66 A HA 0.679 4.996 4.320 -0.005 0.000 0.328 66 A C 0.081 177.694 177.584 0.049 0.000 1.158 66 A CA -0.677 51.404 52.037 0.074 0.000 0.821 66 A CB 0.406 19.368 19.000 -0.064 0.000 1.170 66 A HN 0.890 nan 8.150 nan 0.000 0.490 67 E N 0.621 120.865 120.200 0.074 0.000 2.529 67 E HA 0.134 4.481 4.350 -0.005 0.000 0.259 67 E C -0.530 176.111 176.600 0.068 0.000 0.966 67 E CA 0.855 57.292 56.400 0.061 0.000 0.937 67 E CB 0.345 30.081 29.700 0.060 0.000 0.923 67 E HN 0.578 nan 8.360 nan 0.000 0.468 68 T N 2.141 116.719 114.554 0.040 0.000 2.876 68 T HA 0.476 4.823 4.350 -0.005 0.000 0.289 68 T C -0.417 174.306 174.700 0.038 0.000 1.014 68 T CA -0.697 61.427 62.100 0.041 0.000 0.986 68 T CB 1.705 70.575 68.868 0.004 0.000 1.021 68 T HN 0.563 nan 8.240 nan 0.000 0.458 69 A N 3.646 126.495 122.820 0.048 0.000 2.425 69 A HA 0.541 4.858 4.320 -0.005 0.000 0.242 69 A C -2.292 175.311 177.584 0.032 0.000 1.077 69 A CA -1.076 50.984 52.037 0.038 0.000 0.781 69 A CB -0.668 18.356 19.000 0.040 0.000 1.020 69 A HN 0.539 nan 8.150 nan 0.000 0.494 70 P HA 0.260 nan 4.420 nan 0.000 0.265 70 P C 0.877 178.194 177.300 0.029 0.000 1.193 70 P CA 1.858 64.974 63.100 0.026 0.000 0.765 70 P CB 0.491 32.204 31.700 0.021 0.000 0.823 71 G N 1.134 109.954 108.800 0.033 0.000 2.143 71 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.248 71 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.248 71 G C -0.089 174.840 174.900 0.048 0.000 0.991 71 G CA -0.126 44.997 45.100 0.037 0.000 0.689 71 G HN 0.528 nan 8.290 nan 0.000 0.522 72 V N 0.147 120.094 119.914 0.055 0.000 2.604 72 V HA 0.537 4.654 4.120 -0.005 0.000 0.305 72 V C 0.415 176.563 176.094 0.090 0.000 1.043 72 V CA -1.096 61.247 62.300 0.072 0.000 0.888 72 V CB 1.790 33.649 31.823 0.059 0.000 0.995 72 V HN 0.528 nan 8.190 nan 0.000 0.429 73 H N 4.093 123.178 119.070 0.025 0.000 3.046 73 H HA 0.197 4.751 4.556 -0.004 0.000 0.303 73 H C 0.194 175.535 175.328 0.022 0.000 1.002 73 H CA 0.413 56.477 56.048 0.026 0.000 1.460 73 H CB 0.405 30.177 29.762 0.017 0.000 1.493 73 H HN 0.648 nan 8.280 nan 0.000 0.559 74 K N 5.232 125.366 120.400 -0.444 0.000 2.322 74 K HA 0.200 4.517 4.320 -0.005 0.000 0.283 74 K C -0.420 175.791 176.600 -0.647 0.000 1.042 74 K CA -0.532 55.503 56.287 -0.421 0.000 0.958 74 K CB 0.479 32.807 32.500 -0.286 0.000 0.984 74 K HN 0.709 nan 8.250 nan 0.000 0.473 75 R N 3.119 123.357 120.500 -0.437 0.000 2.368 75 R HA 0.242 4.579 4.340 -0.005 0.000 0.302 75 R C -0.976 174.969 176.300 -0.593 0.000 1.002 75 R CA -0.534 55.312 56.100 -0.424 0.000 0.929 75 R CB 0.861 30.977 30.300 -0.307 0.000 1.073 75 R HN 0.513 nan 8.270 nan 0.000 0.464 76 Y N 1.643 121.686 120.300 -0.428 0.000 2.457 76 Y HA 0.467 5.014 4.550 -0.005 0.000 0.333 76 Y C -0.354 175.240 175.900 -0.511 0.000 1.119 76 Y CA -0.563 57.374 58.100 -0.272 0.000 1.143 76 Y CB 1.368 39.759 38.460 -0.114 0.000 1.230 76 Y HN 0.373 nan 8.280 nan 0.000 0.469 77 F N 0.261 120.374 119.950 0.271 0.000 2.569 77 F HA 0.482 5.005 4.527 -0.007 0.000 0.312 77 F C 0.890 176.844 175.800 0.257 0.000 1.109 77 F CA -1.138 56.986 58.000 0.207 0.000 0.919 77 F CB 1.989 41.083 39.000 0.157 0.000 1.211 77 F HN 0.408 nan 8.300 nan 0.000 0.446 78 R N 0.481 121.186 120.500 0.342 0.000 2.073 78 R HA -0.000 4.337 4.340 -0.005 0.000 0.234 78 R C 0.023 176.541 176.300 0.364 0.000 1.134 78 R CA 1.052 57.317 56.100 0.276 0.000 0.952 78 R CB 0.091 30.494 30.300 0.172 0.000 0.850 78 R HN 0.315 nan 8.270 nan 0.000 0.433 79 K N 0.500 121.076 120.400 0.294 0.000 2.164 79 K HA 0.102 4.419 4.320 -0.005 0.000 0.258 79 K C 0.718 177.318 176.600 -0.000 0.000 0.951 79 K CA -0.290 56.099 56.287 0.170 0.000 0.844 79 K CB 1.843 34.387 32.500 0.072 0.000 1.099 79 K HN -0.045 nan 8.250 nan 0.000 0.435 80 I N 2.660 123.003 120.570 -0.379 0.000 2.361 80 I HA -0.322 3.845 4.170 -0.005 0.000 0.251 80 I C 2.004 177.895 176.117 -0.376 0.000 1.133 80 I CA 1.767 62.646 61.300 -0.702 0.000 1.413 80 I CB 0.127 37.413 38.000 -1.190 0.000 1.073 80 I HN 0.647 nan 8.210 nan 0.000 0.424 81 K N -0.146 120.107 120.400 -0.246 0.000 2.209 81 K HA -0.131 4.186 4.320 -0.005 0.000 0.204 81 K C 1.655 178.157 176.600 -0.164 0.000 1.048 81 K CA 1.588 57.776 56.287 -0.166 0.000 0.940 81 K CB -0.537 31.902 32.500 -0.101 0.000 0.729 81 K HN 0.289 nan 8.250 nan 0.000 0.451 82 N N 1.413 120.027 118.700 -0.143 0.000 2.171 82 N HA -0.115 4.622 4.740 -0.005 0.000 0.184 82 N C 1.795 176.996 175.510 -0.515 0.000 1.021 82 N CA 1.043 54.003 53.050 -0.149 0.000 0.854 82 N CB -0.264 38.270 38.487 0.077 0.000 0.994 82 N HN 0.247 nan 8.380 nan 0.000 0.426 83 L N 0.750 121.554 121.223 -0.698 0.000 2.046 83 L HA -0.046 4.291 4.340 -0.005 0.000 0.208 83 L C 1.893 178.439 176.870 -0.540 0.000 1.077 83 L CA 1.130 55.258 54.840 -1.187 0.000 0.747 83 L CB -0.182 41.557 42.059 -0.532 0.000 0.896 83 L HN 0.045 nan 8.230 nan 0.000 0.432 84 I N -0.705 119.671 120.570 -0.322 0.000 2.252 84 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 84 I C 2.488 178.479 176.117 -0.210 0.000 1.102 84 I CA 1.240 62.422 61.300 -0.198 0.000 1.385 84 I CB -0.318 37.608 38.000 -0.123 0.000 1.064 84 I HN 0.221 nan 8.210 nan 0.000 0.414 85 S N 0.867 116.433 115.700 -0.223 0.000 2.382 85 S HA -0.160 4.307 4.470 -0.005 0.000 0.228 85 S C 2.287 176.745 174.600 -0.236 0.000 1.027 85 S CA 1.264 59.355 58.200 -0.183 0.000 0.991 85 S CB -0.371 62.748 63.200 -0.135 0.000 0.823 85 S HN 0.543 nan 8.310 nan 0.000 0.469 86 A N 0.923 123.518 122.820 -0.375 0.000 1.883 86 A HA -0.035 4.282 4.320 -0.005 0.000 0.217 86 A C 1.703 178.995 177.584 -0.486 0.000 1.186 86 A CA 1.324 53.087 52.037 -0.456 0.000 0.624 86 A CB -0.854 17.746 19.000 -0.667 0.000 0.822 86 A HN 0.532 nan 8.150 nan 0.000 0.444 87 F N -0.044 119.736 119.950 -0.284 0.000 2.811 87 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 87 F C 2.273 177.898 175.800 -0.292 0.000 1.151 87 F CA 0.569 58.399 58.000 -0.283 0.000 1.412 87 F CB 0.029 38.822 39.000 -0.344 0.000 1.113 87 F HN 0.309 nan 8.300 nan 0.000 0.579 88 Q N 0.172 119.876 119.800 -0.160 0.000 2.432 88 Q HA -0.008 4.329 4.340 -0.005 0.000 0.205 88 Q C 0.370 176.295 176.000 -0.126 0.000 0.945 88 Q CA 0.558 56.260 55.803 -0.169 0.000 0.924 88 Q CB 0.137 28.784 28.738 -0.151 0.000 1.016 88 Q HN 0.318 nan 8.270 nan 0.000 0.503 89 K N 1.424 121.749 120.400 -0.126 0.000 2.118 89 K HA 0.267 4.584 4.320 -0.005 0.000 0.264 89 K C -2.495 174.056 176.600 -0.081 0.000 1.000 89 K CA -1.949 54.278 56.287 -0.101 0.000 0.929 89 K CB 0.399 32.834 32.500 -0.109 0.000 1.021 89 K HN -0.177 nan 8.250 nan 0.000 0.463 90 P HA -0.014 nan 4.420 nan 0.000 0.271 90 P C -0.807 176.464 177.300 -0.047 0.000 1.218 90 P CA 0.172 63.243 63.100 -0.050 0.000 0.780 90 P CB 0.336 32.013 31.700 -0.038 0.000 0.901 91 D N 1.327 121.702 120.400 -0.040 0.000 2.746 91 D HA -0.142 4.495 4.640 -0.005 0.000 0.241 91 D C -0.049 176.236 176.300 -0.025 0.000 1.140 91 D CA 0.718 54.699 54.000 -0.032 0.000 0.707 91 D CB -0.973 39.810 40.800 -0.029 0.000 1.034 91 D HN 0.289 nan 8.370 nan 0.000 0.423 92 Q N -0.184 119.611 119.800 -0.009 0.000 2.194 92 Q HA 0.400 4.737 4.340 -0.005 0.000 0.214 92 Q C 1.670 177.738 176.000 0.114 0.000 0.838 92 Q CA 0.570 56.380 55.803 0.011 0.000 0.972 92 Q CB 0.835 29.530 28.738 -0.071 0.000 1.131 92 Q HN 0.644 nan 8.270 nan 0.000 0.498 93 G N 1.921 110.756 108.800 0.058 0.000 2.131 93 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.223 93 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.223 93 G C 0.196 175.097 174.900 0.001 0.000 0.990 93 G CA 0.427 45.556 45.100 0.048 0.000 0.671 93 G HN 0.426 nan 8.290 nan 0.000 0.521 94 I N -3.310 117.217 120.570 -0.071 0.000 3.023 94 I HA 0.803 4.970 4.170 -0.005 0.000 0.312 94 I C 1.467 177.503 176.117 -0.135 0.000 1.056 94 I CA -1.039 60.147 61.300 -0.190 0.000 1.033 94 I CB 1.597 39.234 38.000 -0.604 0.000 1.233 94 I HN 0.017 nan 8.210 nan 0.000 0.462 95 V N 2.827 122.662 119.914 -0.132 0.000 2.427 95 V HA 0.094 4.211 4.120 -0.005 0.000 0.248 95 V C 0.704 176.553 176.094 -0.408 0.000 1.051 95 V CA 1.796 63.868 62.300 -0.380 0.000 1.048 95 V CB 0.064 31.466 31.823 -0.701 0.000 0.666 95 V HN 0.648 nan 8.190 nan 0.000 0.456 96 I N -1.298 119.128 120.570 -0.240 0.000 2.918 96 I HA 0.487 4.654 4.170 -0.005 0.000 0.301 96 I C -2.803 173.268 176.117 -0.077 0.000 1.312 96 I CA -2.405 58.815 61.300 -0.133 0.000 1.007 96 I CB 2.376 40.362 38.000 -0.024 0.000 1.281 96 I HN -0.005 nan 8.210 nan 0.000 0.440 97 P HA 0.210 nan 4.420 nan 0.000 0.269 97 P C -0.984 176.249 177.300 -0.110 0.000 1.215 97 P CA -0.165 62.883 63.100 -0.086 0.000 0.780 97 P CB 0.421 32.073 31.700 -0.080 0.000 0.898 98 L N 2.729 123.817 121.223 -0.225 0.000 2.500 98 L HA 0.028 4.365 4.340 -0.005 0.000 0.272 98 L C 1.376 178.109 176.870 -0.229 0.000 1.149 98 L CA 0.688 55.272 54.840 -0.426 0.000 0.897 98 L CB -0.293 41.166 42.059 -1.000 0.000 1.178 98 L HN 0.516 nan 8.230 nan 0.000 0.473 99 Q N 2.371 122.162 119.800 -0.015 0.000 2.534 99 Q HA 0.158 4.495 4.340 -0.005 0.000 0.252 99 Q C -0.753 174.980 176.000 -0.445 0.000 0.850 99 Q CA 0.247 55.859 55.803 -0.318 0.000 0.974 99 Q CB 0.894 29.266 28.738 -0.610 0.000 1.205 99 Q HN 0.549 nan 8.270 nan 0.000 0.593 100 Y N 1.702 122.177 120.300 0.292 0.000 2.447 100 Y HA 0.377 4.923 4.550 -0.006 0.000 0.325 100 Y C -2.382 173.450 175.900 -0.113 0.000 0.976 100 Y CA -2.904 55.263 58.100 0.111 0.000 1.280 100 Y CB 1.061 39.562 38.460 0.068 0.000 1.104 100 Y HN 0.006 nan 8.280 nan 0.000 0.486 101 P HA 0.042 nan 4.420 nan 0.000 0.271 101 P C -0.409 176.722 177.300 -0.281 0.000 1.220 101 P CA -0.048 62.667 63.100 -0.642 0.000 0.768 101 P CB 1.260 32.762 31.700 -0.329 0.000 0.848 102 V N 4.616 124.358 119.914 -0.287 0.000 2.304 102 V HA 0.172 4.289 4.120 -0.005 0.000 0.269 102 V C 0.610 176.735 176.094 0.051 0.000 1.036 102 V CA -0.156 62.095 62.300 -0.081 0.000 0.840 102 V CB 0.040 31.813 31.823 -0.084 0.000 1.036 102 V HN 0.499 nan 8.190 nan 0.000 0.466 103 E N 3.477 123.702 120.200 0.042 0.000 2.227 103 E HA 0.455 4.802 4.350 -0.005 0.000 0.268 103 E C -0.248 176.343 176.600 -0.015 0.000 0.990 103 E CA -0.906 55.506 56.400 0.021 0.000 0.856 103 E CB 1.910 31.592 29.700 -0.030 0.000 1.159 103 E HN 0.517 nan 8.360 nan 0.000 0.401 104 K N 0.000 120.262 120.400 -0.229 0.000 2.780 104 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 104 K CA 0.000 56.107 56.287 -0.301 0.000 0.838 104 K CB 0.000 32.306 32.500 -0.323 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543