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 1w2l_1_A DATA FIRST_RESID 3 DATA SEQUENCE MPLAELGARL YREKACFSCH SIDGSRLVGP SFKGLYGSTR TFEDGTTAVA DATA SEQUENCE DENYLRESIL QPGAKVVQGY PNVMPASYAS LSEREVAALI EFIKQQQ 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.298 176.300 -0.003 0.000 1.140 3 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 3 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 4 P HA 0.180 nan 4.420 nan 0.000 0.266 4 P C 0.456 177.756 177.300 0.000 0.000 1.195 4 P CA -0.308 62.791 63.100 -0.001 0.000 0.768 4 P CB 0.671 32.372 31.700 0.002 0.000 0.838 5 L N 1.683 122.904 121.223 -0.003 0.000 2.046 5 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 5 L C 2.274 179.151 176.870 0.012 0.000 1.077 5 L CA 1.837 56.674 54.840 -0.004 0.000 0.747 5 L CB -0.780 41.271 42.059 -0.014 0.000 0.896 5 L HN 0.501 nan 8.230 nan 0.000 0.432 6 A N -0.573 122.261 122.820 0.022 0.000 1.940 6 A HA -0.262 4.056 4.320 -0.002 0.000 0.219 6 A C 2.265 179.903 177.584 0.089 0.000 1.176 6 A CA 1.883 53.960 52.037 0.067 0.000 0.631 6 A CB -0.455 18.572 19.000 0.045 0.000 0.814 6 A HN 0.465 nan 8.150 nan 0.000 0.446 7 E N -0.773 119.453 120.200 0.043 0.000 2.072 7 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 7 E C 1.940 178.538 176.600 -0.003 0.000 0.982 7 E CA 1.157 57.574 56.400 0.029 0.000 0.803 7 E CB -0.143 29.567 29.700 0.017 0.000 0.755 7 E HN 0.478 nan 8.360 nan 0.000 0.453 8 L N 0.387 121.606 121.223 -0.007 0.000 2.083 8 L HA -0.012 4.326 4.340 -0.002 0.000 0.209 8 L C 2.113 178.952 176.870 -0.052 0.000 1.083 8 L CA 2.265 57.090 54.840 -0.024 0.000 0.752 8 L CB -0.792 41.257 42.059 -0.017 0.000 0.899 8 L HN 0.137 nan 8.230 nan 0.000 0.433 9 G N -1.101 107.675 108.800 -0.040 0.000 2.422 9 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.218 9 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.218 9 G C 1.591 176.269 174.900 -0.370 0.000 1.140 9 G CA 0.680 45.728 45.100 -0.087 0.000 0.775 9 G HN 0.633 nan 8.290 nan 0.000 0.545 10 A N 0.868 123.459 122.820 -0.381 0.000 1.933 10 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 10 A C 2.436 179.844 177.584 -0.293 0.000 1.175 10 A CA 1.489 53.142 52.037 -0.639 0.000 0.628 10 A CB -0.340 18.566 19.000 -0.156 0.000 0.814 10 A HN 0.355 nan 8.150 nan 0.000 0.444 11 R N -0.621 119.791 120.500 -0.147 0.000 2.075 11 R HA -0.007 4.331 4.340 -0.002 0.000 0.232 11 R C 2.001 178.260 176.300 -0.067 0.000 1.126 11 R CA 1.408 57.460 56.100 -0.079 0.000 0.963 11 R CB -0.483 29.788 30.300 -0.049 0.000 0.858 11 R HN 0.497 nan 8.270 nan 0.000 0.435 12 L N -0.543 120.634 121.223 -0.077 0.000 2.141 12 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 12 L C 2.377 179.235 176.870 -0.019 0.000 1.094 12 L CA 0.946 55.760 54.840 -0.044 0.000 0.763 12 L CB -0.503 41.527 42.059 -0.049 0.000 0.908 12 L HN 0.189 nan 8.230 nan 0.000 0.437 13 Y N 1.064 121.234 120.300 -0.218 0.000 2.193 13 Y HA -0.278 4.271 4.550 -0.002 0.000 0.285 13 Y C 2.640 178.588 175.900 0.079 0.000 1.166 13 Y CA 1.562 59.587 58.100 -0.124 0.000 1.181 13 Y CB -0.124 38.067 38.460 -0.449 0.000 0.976 13 Y HN 0.012 nan 8.280 nan 0.000 0.520 14 R N -0.017 120.449 120.500 -0.058 0.000 2.052 14 R HA -0.065 4.274 4.340 -0.002 0.000 0.224 14 R C 2.237 178.569 176.300 0.054 0.000 1.149 14 R CA 1.504 57.551 56.100 -0.088 0.000 0.962 14 R CB -0.365 29.841 30.300 -0.156 0.000 0.856 14 R HN 0.407 nan 8.270 nan 0.000 0.433 15 E N 0.690 120.901 120.200 0.019 0.000 2.153 15 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 15 E C 1.342 177.996 176.600 0.091 0.000 0.988 15 E CA 0.863 57.291 56.400 0.046 0.000 0.811 15 E CB 0.169 29.879 29.700 0.017 0.000 0.746 15 E HN 0.087 nan 8.360 nan 0.000 0.466 16 K N -0.582 119.867 120.400 0.082 0.000 2.417 16 K HA 0.216 4.535 4.320 -0.002 0.000 0.196 16 K C 0.680 177.370 176.600 0.149 0.000 1.023 16 K CA 0.505 56.864 56.287 0.121 0.000 1.122 16 K CB 1.095 33.627 32.500 0.053 0.000 0.850 16 K HN 0.139 nan 8.250 nan 0.000 0.521 17 A N -0.084 122.806 122.820 0.115 0.000 3.250 17 A HA -0.232 4.086 4.320 -0.002 0.000 0.256 17 A C 1.764 179.167 177.584 -0.302 0.000 1.231 17 A CA 0.974 52.963 52.037 -0.080 0.000 1.193 17 A CB -2.765 16.207 19.000 -0.047 0.000 1.149 17 A HN 0.390 nan 8.150 nan 0.000 0.930 18 C N -0.423 118.791 119.300 -0.143 0.000 2.413 18 C HA -0.041 4.417 4.460 -0.002 0.000 0.277 18 C C 2.342 177.149 174.990 -0.305 0.000 1.265 18 C CA 1.420 60.386 59.018 -0.085 0.000 1.752 18 C CB -2.107 25.721 27.740 0.147 0.000 1.998 18 C HN 1.251 nan 8.230 nan 0.000 0.489 19 F N 4.080 123.647 119.950 -0.639 0.000 2.236 19 F HA -0.158 4.367 4.527 -0.003 0.000 0.302 19 F C 2.251 177.929 175.800 -0.203 0.000 1.073 19 F CA 1.453 59.096 58.000 -0.594 0.000 1.336 19 F CB -1.510 37.118 39.000 -0.621 0.000 1.040 19 F HN 0.256 nan 8.300 nan 0.000 0.507 20 S N -1.145 113.823 115.700 -1.220 0.000 2.447 20 S HA -0.121 4.347 4.470 -0.002 0.000 0.233 20 S C 1.582 175.954 174.600 -0.379 0.000 1.006 20 S CA 0.927 58.629 58.200 -0.829 0.000 0.957 20 S CB -1.207 61.468 63.200 -0.875 0.000 0.773 20 S HN 0.533 nan 8.310 nan 0.000 0.507 21 C N 0.348 119.430 119.300 -0.364 0.000 3.580 21 C HA 0.449 4.908 4.460 -0.002 0.000 0.337 21 C C 0.162 174.847 174.990 -0.508 0.000 1.412 21 C CA -0.557 58.229 59.018 -0.386 0.000 1.797 21 C CB -0.601 26.874 27.740 -0.441 0.000 2.470 21 C HN 0.569 nan 8.230 nan 0.000 0.691 22 H N 1.112 120.042 119.070 -0.234 0.000 2.744 22 H HA 0.353 4.907 4.556 -0.003 0.000 0.339 22 H C -0.169 175.060 175.328 -0.165 0.000 1.004 22 H CA 0.154 55.974 56.048 -0.380 0.000 1.257 22 H CB 1.882 31.034 29.762 -1.017 0.000 1.552 22 H HN 0.321 nan 8.280 nan 0.000 0.522 23 S N 2.324 118.042 115.700 0.030 0.000 2.645 23 S HA 0.313 4.782 4.470 -0.002 0.000 0.266 23 S C 1.163 175.836 174.600 0.121 0.000 1.258 23 S CA -0.686 57.592 58.200 0.130 0.000 0.990 23 S CB 0.687 63.945 63.200 0.097 0.000 0.967 23 S HN 0.676 nan 8.310 nan 0.000 0.556 24 I N -2.333 118.325 120.570 0.147 0.000 4.009 24 I HA 0.400 4.569 4.170 -0.002 0.000 0.331 24 I C 0.110 176.262 176.117 0.058 0.000 1.462 24 I CA -0.400 60.949 61.300 0.081 0.000 1.117 24 I CB 0.129 38.136 38.000 0.011 0.000 1.091 24 I HN 0.604 nan 8.210 nan 0.000 0.410 25 D N 0.632 121.075 120.400 0.071 0.000 2.479 25 D HA 0.251 4.889 4.640 -0.002 0.000 0.218 25 D C 1.438 177.769 176.300 0.052 0.000 1.177 25 D CA 0.248 54.281 54.000 0.054 0.000 0.830 25 D CB 0.577 41.411 40.800 0.057 0.000 1.014 25 D HN 0.404 nan 8.370 nan 0.000 0.503 26 G N 0.615 109.452 108.800 0.061 0.000 2.217 26 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.246 26 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.246 26 G C 0.415 175.355 174.900 0.066 0.000 0.990 26 G CA 0.271 45.408 45.100 0.061 0.000 0.627 26 G HN 0.839 nan 8.290 nan 0.000 0.522 27 S N 0.039 115.777 115.700 0.064 0.000 2.564 27 S HA 0.571 5.040 4.470 -0.002 0.000 0.278 27 S C 0.311 174.955 174.600 0.073 0.000 1.333 27 S CA -0.006 58.231 58.200 0.062 0.000 1.048 27 S CB 1.863 65.096 63.200 0.056 0.000 0.900 27 S HN 0.731 nan 8.310 nan 0.000 0.505 28 R N 2.374 122.921 120.500 0.079 0.000 2.298 28 R HA 0.510 4.848 4.340 -0.002 0.000 0.310 28 R C -0.364 175.979 176.300 0.072 0.000 1.068 28 R CA -0.366 55.798 56.100 0.106 0.000 0.957 28 R CB 0.172 30.541 30.300 0.115 0.000 1.003 28 R HN 0.814 nan 8.270 nan 0.000 0.454 29 L N 3.175 124.433 121.223 0.058 0.000 2.790 29 L HA 0.327 4.665 4.340 -0.002 0.000 0.219 29 L C 1.574 178.459 176.870 0.025 0.000 2.006 29 L CA -0.909 53.938 54.840 0.012 0.000 2.500 29 L CB -0.150 41.887 42.059 -0.037 0.000 2.732 29 L HN 0.387 nan 8.230 nan 0.000 0.605 30 V N 0.071 119.967 119.914 -0.031 0.000 2.332 30 V HA -0.107 4.012 4.120 -0.002 0.000 0.248 30 V C 1.030 177.161 176.094 0.062 0.000 1.055 30 V CA 1.817 64.115 62.300 -0.003 0.000 1.038 30 V CB -0.716 31.067 31.823 -0.066 0.000 0.651 30 V HN 0.732 nan 8.190 nan 0.000 0.450 31 G N -0.446 108.266 108.800 -0.147 0.000 2.552 31 G HA2 0.576 4.535 3.960 -0.002 0.000 0.324 31 G HA3 0.576 4.535 3.960 -0.002 0.000 0.324 31 G C -2.900 171.887 174.900 -0.188 0.000 1.217 31 G CA -1.276 43.636 45.100 -0.314 0.000 0.989 31 G HN 0.164 nan 8.290 nan 0.000 0.490 32 P HA 0.174 nan 4.420 nan 0.000 0.274 32 P C 0.116 177.497 177.300 0.134 0.000 1.231 32 P CA -0.153 62.916 63.100 -0.052 0.000 0.790 32 P CB 1.359 32.951 31.700 -0.180 0.000 0.951 33 S N 0.806 116.583 115.700 0.129 0.000 2.572 33 S HA 0.145 4.614 4.470 -0.002 0.000 0.279 33 S C 0.820 175.545 174.600 0.209 0.000 1.341 33 S CA -0.402 57.864 58.200 0.110 0.000 1.043 33 S CB -0.431 62.833 63.200 0.106 0.000 0.887 33 S HN 0.192 nan 8.310 nan 0.000 0.516 34 F N 1.925 121.931 119.950 0.094 0.000 2.558 34 F HA 0.254 4.780 4.527 -0.003 0.000 0.298 34 F C 1.557 177.342 175.800 -0.024 0.000 1.119 34 F CA 0.197 58.201 58.000 0.008 0.000 1.451 34 F CB -0.625 38.354 39.000 -0.036 0.000 1.091 34 F HN 0.512 nan 8.300 nan 0.000 0.563 35 K N 0.543 121.039 120.400 0.160 0.000 2.430 35 K HA 0.218 4.537 4.320 -0.002 0.000 0.280 35 K C 1.222 177.863 176.600 0.068 0.000 1.063 35 K CA 0.940 57.268 56.287 0.069 0.000 1.071 35 K CB -0.277 32.253 32.500 0.050 0.000 0.899 35 K HN 0.434 nan 8.250 nan 0.000 0.473 36 G N 3.511 112.336 108.800 0.042 0.000 2.184 36 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.264 36 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.264 36 G C 0.454 175.386 174.900 0.054 0.000 0.975 36 G CA 0.355 45.478 45.100 0.039 0.000 0.642 36 G HN 0.630 nan 8.290 nan 0.000 0.536 37 L N 0.092 121.368 121.223 0.088 0.000 2.005 37 L HA 0.293 4.632 4.340 -0.002 0.000 0.207 37 L C 1.559 178.489 176.870 0.101 0.000 1.072 37 L CA 1.561 56.465 54.840 0.107 0.000 0.744 37 L CB -0.771 41.380 42.059 0.153 0.000 0.895 37 L HN 0.399 nan 8.230 nan 0.000 0.433 38 Y N 1.202 121.489 120.300 -0.022 0.000 2.650 38 Y HA 0.387 4.936 4.550 -0.002 0.000 0.331 38 Y C 1.308 177.196 175.900 -0.020 0.000 1.165 38 Y CA 0.406 58.492 58.100 -0.022 0.000 1.473 38 Y CB 0.053 38.480 38.460 -0.055 0.000 1.224 38 Y HN 0.463 nan 8.280 nan 0.000 0.533 39 G N 3.331 111.794 108.800 -0.561 0.000 2.176 39 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.253 39 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.253 39 G C 0.153 174.922 174.900 -0.219 0.000 0.979 39 G CA 0.317 45.144 45.100 -0.456 0.000 0.641 39 G HN 1.163 nan 8.290 nan 0.000 0.530 40 S N -0.457 115.155 115.700 -0.147 0.000 2.652 40 S HA 0.709 5.177 4.470 -0.002 0.000 0.270 40 S C 0.190 174.706 174.600 -0.140 0.000 1.243 40 S CA 0.392 58.529 58.200 -0.106 0.000 0.999 40 S CB 1.864 65.031 63.200 -0.055 0.000 0.973 40 S HN 0.504 nan 8.310 nan 0.000 0.544 41 T N 3.068 117.541 114.554 -0.134 0.000 2.817 41 T HA 0.464 4.813 4.350 -0.002 0.000 0.293 41 T C -0.235 174.334 174.700 -0.219 0.000 0.964 41 T CA -0.638 61.359 62.100 -0.173 0.000 1.085 41 T CB 0.250 69.037 68.868 -0.136 0.000 0.921 41 T HN 0.467 nan 8.240 nan 0.000 0.502 42 R N 2.287 122.576 120.500 -0.352 0.000 2.589 42 R HA 0.580 4.918 4.340 -0.002 0.000 0.293 42 R C -0.374 175.503 176.300 -0.705 0.000 0.963 42 R CA -0.744 55.057 56.100 -0.498 0.000 0.905 42 R CB 1.007 30.918 30.300 -0.647 0.000 1.144 42 R HN 0.495 nan 8.270 nan 0.000 0.459 43 T N 3.371 117.576 114.554 -0.581 0.000 2.797 43 T HA 0.565 4.914 4.350 -0.002 0.000 0.279 43 T C -0.238 174.151 174.700 -0.519 0.000 0.991 43 T CA -0.322 61.472 62.100 -0.510 0.000 0.979 43 T CB 0.512 69.258 68.868 -0.203 0.000 0.943 43 T HN 0.178 nan 8.240 nan 0.000 0.444 44 F N 0.882 120.857 119.950 0.041 0.000 2.410 44 F HA 0.376 4.902 4.527 -0.002 0.000 0.324 44 F C 1.886 177.723 175.800 0.062 0.000 1.093 44 F CA -1.418 56.622 58.000 0.068 0.000 1.028 44 F CB 0.530 39.570 39.000 0.067 0.000 1.309 44 F HN 0.614 nan 8.300 nan 0.000 0.499 45 E N -0.092 120.281 120.200 0.289 0.000 2.204 45 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 45 E C 0.631 177.308 176.600 0.129 0.000 0.990 45 E CA 1.588 58.088 56.400 0.166 0.000 0.821 45 E CB -0.432 29.352 29.700 0.140 0.000 0.750 45 E HN 0.656 nan 8.360 nan 0.000 0.477 46 D N -0.790 119.701 120.400 0.152 0.000 2.340 46 D HA 0.105 4.743 4.640 -0.002 0.000 0.220 46 D C 1.277 177.636 176.300 0.098 0.000 1.039 46 D CA 0.531 54.596 54.000 0.109 0.000 0.866 46 D CB 0.448 41.308 40.800 0.101 0.000 0.913 46 D HN 0.210 nan 8.370 nan 0.000 0.523 47 G N 0.098 108.961 108.800 0.104 0.000 2.195 47 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.246 47 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.246 47 G C 0.637 175.575 174.900 0.063 0.000 0.984 47 G CA 0.423 45.559 45.100 0.061 0.000 0.633 47 G HN 0.749 nan 8.290 nan 0.000 0.525 48 T N -0.319 114.313 114.554 0.130 0.000 2.813 48 T HA 0.610 4.959 4.350 -0.002 0.000 0.297 48 T C 0.421 175.187 174.700 0.110 0.000 1.036 48 T CA 0.945 63.136 62.100 0.150 0.000 1.044 48 T CB 1.772 70.769 68.868 0.215 0.000 0.993 48 T HN 1.532 nan 8.240 nan 0.000 0.535 49 T N -2.408 112.179 114.554 0.056 0.000 2.883 49 T HA 0.801 5.149 4.350 -0.002 0.000 0.296 49 T C -0.816 173.888 174.700 0.007 0.000 1.117 49 T CA -0.638 61.390 62.100 -0.120 0.000 1.006 49 T CB 1.668 70.460 68.868 -0.127 0.000 1.191 49 T HN 1.462 nan 8.240 nan 0.000 0.508 50 A N 0.699 123.451 122.820 -0.113 0.000 2.608 50 A HA 0.749 5.067 4.320 -0.002 0.000 0.292 50 A C -0.965 176.511 177.584 -0.180 0.000 1.066 50 A CA -0.766 51.252 52.037 -0.032 0.000 0.676 50 A CB 1.474 20.566 19.000 0.153 0.000 1.277 50 A HN 1.173 nan 8.150 nan 0.000 0.413 51 V N 1.042 120.877 119.914 -0.132 0.000 2.649 51 V HA 0.538 4.657 4.120 -0.002 0.000 0.292 51 V C 0.955 176.930 176.094 -0.199 0.000 1.055 51 V CA 0.367 62.565 62.300 -0.170 0.000 1.023 51 V CB 1.419 33.168 31.823 -0.123 0.000 0.992 51 V HN 1.719 nan 8.190 nan 0.000 0.480 52 A N 5.253 127.941 122.820 -0.219 0.000 2.990 52 A HA 0.414 4.733 4.320 -0.002 0.000 0.282 52 A C 0.099 177.700 177.584 0.029 0.000 1.688 52 A CA -0.463 51.541 52.037 -0.055 0.000 1.391 52 A CB -0.888 18.131 19.000 0.033 0.000 1.112 52 A HN 0.949 nan 8.150 nan 0.000 0.588 53 D N 0.003 120.467 120.400 0.108 0.000 2.529 53 D HA 0.166 4.805 4.640 -0.002 0.000 0.273 53 D C 0.883 177.377 176.300 0.324 0.000 1.197 53 D CA -0.605 53.486 54.000 0.151 0.000 1.070 53 D CB 0.301 41.147 40.800 0.076 0.000 1.134 53 D HN 0.284 nan 8.370 nan 0.000 0.590 54 E N -0.784 119.609 120.200 0.321 0.000 2.085 54 E HA -0.230 4.118 4.350 -0.002 0.000 0.194 54 E C 1.470 178.139 176.600 0.115 0.000 0.994 54 E CA 1.377 57.890 56.400 0.187 0.000 0.801 54 E CB -0.034 29.733 29.700 0.111 0.000 0.743 54 E HN 0.347 nan 8.360 nan 0.000 0.453 55 N N -0.504 118.266 118.700 0.117 0.000 2.166 55 N HA -0.198 4.540 4.740 -0.002 0.000 0.186 55 N C 1.572 177.142 175.510 0.101 0.000 1.019 55 N CA 1.173 54.275 53.050 0.086 0.000 0.856 55 N CB -0.486 38.050 38.487 0.083 0.000 0.993 55 N HN 0.318 nan 8.380 nan 0.000 0.426 56 Y N 1.604 121.938 120.300 0.057 0.000 2.181 56 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 56 Y C 2.106 178.039 175.900 0.054 0.000 1.146 56 Y CA 1.258 59.396 58.100 0.064 0.000 1.164 56 Y CB -0.421 38.099 38.460 0.100 0.000 0.982 56 Y HN -0.028 nan 8.280 nan 0.000 0.515 57 L N 0.038 121.223 121.223 -0.063 0.000 2.046 57 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 57 L C 2.785 179.543 176.870 -0.186 0.000 1.077 57 L CA 1.828 56.562 54.840 -0.177 0.000 0.747 57 L CB -0.652 41.379 42.059 -0.047 0.000 0.896 57 L HN 0.168 nan 8.230 nan 0.000 0.432 58 R N 0.512 120.951 120.500 -0.102 0.000 2.073 58 R HA -0.231 4.108 4.340 -0.002 0.000 0.234 58 R C 2.281 178.524 176.300 -0.094 0.000 1.134 58 R CA 1.959 58.013 56.100 -0.078 0.000 0.952 58 R CB -0.225 30.054 30.300 -0.036 0.000 0.850 58 R HN 0.385 nan 8.270 nan 0.000 0.433 59 E N -0.142 119.991 120.200 -0.112 0.000 2.077 59 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 59 E C 1.718 178.226 176.600 -0.154 0.000 0.989 59 E CA 1.574 57.909 56.400 -0.108 0.000 0.800 59 E CB 0.017 29.664 29.700 -0.087 0.000 0.746 59 E HN 0.311 nan 8.360 nan 0.000 0.452 60 S N 0.379 115.907 115.700 -0.287 0.000 2.382 60 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 60 S C 1.922 176.467 174.600 -0.092 0.000 1.027 60 S CA 1.038 59.083 58.200 -0.258 0.000 0.991 60 S CB -0.104 62.827 63.200 -0.448 0.000 0.823 60 S HN 0.304 nan 8.310 nan 0.000 0.469 61 I N 0.524 121.043 120.570 -0.085 0.000 2.339 61 I HA -0.010 4.159 4.170 -0.002 0.000 0.245 61 I C 1.737 177.886 176.117 0.052 0.000 1.096 61 I CA 0.959 62.254 61.300 -0.009 0.000 1.408 61 I CB -0.118 37.840 38.000 -0.071 0.000 1.092 61 I HN 0.186 nan 8.210 nan 0.000 0.423 62 L N -0.233 120.996 121.223 0.009 0.000 2.446 62 L HA 0.025 4.363 4.340 -0.002 0.000 0.219 62 L C 0.617 177.495 176.870 0.014 0.000 1.116 62 L CA 0.620 55.474 54.840 0.022 0.000 0.844 62 L CB -0.012 42.048 42.059 0.003 0.000 0.970 62 L HN 0.256 nan 8.230 nan 0.000 0.457 63 Q N 0.950 120.747 119.800 -0.005 0.000 2.831 63 Q HA 0.242 4.580 4.340 -0.002 0.000 0.366 63 Q C -2.342 173.654 176.000 -0.008 0.000 0.899 63 Q CA -1.712 54.085 55.803 -0.010 0.000 0.987 63 Q CB 0.958 29.682 28.738 -0.024 0.000 1.382 63 Q HN 0.077 nan 8.270 nan 0.000 0.403 64 P HA -0.044 nan 4.420 nan 0.000 0.268 64 P C 0.824 178.134 177.300 0.016 0.000 1.205 64 P CA 1.167 64.288 63.100 0.034 0.000 0.771 64 P CB 1.225 32.962 31.700 0.063 0.000 0.858 65 G N 2.472 111.286 108.800 0.022 0.000 2.225 65 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.254 65 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.254 65 G C 1.106 176.006 174.900 -0.000 0.000 0.988 65 G CA 0.572 45.684 45.100 0.019 0.000 0.625 65 G HN 0.716 nan 8.290 nan 0.000 0.527 66 A N -0.237 122.571 122.820 -0.020 0.000 1.898 66 A HA 0.365 4.683 4.320 -0.002 0.000 0.216 66 A C 1.279 178.814 177.584 -0.082 0.000 1.181 66 A CA 2.021 54.032 52.037 -0.043 0.000 0.620 66 A CB 0.013 18.984 19.000 -0.049 0.000 0.819 66 A HN 0.457 nan 8.150 nan 0.000 0.442 67 K N -0.213 120.113 120.400 -0.124 0.000 2.426 67 K HA 0.571 4.889 4.320 -0.002 0.000 0.254 67 K C -1.783 174.775 176.600 -0.070 0.000 0.936 67 K CA -0.450 55.679 56.287 -0.264 0.000 0.801 67 K CB 2.629 34.702 32.500 -0.712 0.000 1.139 67 K HN 0.014 nan 8.250 nan 0.000 0.424 68 V N 3.290 123.252 119.914 0.080 0.000 2.448 68 V HA 0.213 4.331 4.120 -0.002 0.000 0.295 68 V C 0.105 176.468 176.094 0.449 0.000 1.025 68 V CA -1.112 61.331 62.300 0.239 0.000 0.859 68 V CB 1.692 33.615 31.823 0.167 0.000 0.988 68 V HN 0.492 nan 8.190 nan 0.000 0.431 69 V N 5.353 125.544 119.914 0.461 0.000 2.617 69 V HA 0.017 4.136 4.120 -0.002 0.000 0.304 69 V C 0.810 177.117 176.094 0.355 0.000 1.040 69 V CA -0.003 62.538 62.300 0.403 0.000 1.149 69 V CB 0.743 32.742 31.823 0.294 0.000 0.914 69 V HN 1.093 nan 8.190 nan 0.000 0.487 70 Q N 4.136 124.077 119.800 0.235 0.000 2.349 70 Q HA 0.319 4.658 4.340 -0.002 0.000 0.287 70 Q C 0.897 176.984 176.000 0.145 0.000 1.044 70 Q CA 0.364 56.264 55.803 0.162 0.000 0.918 70 Q CB 0.430 29.216 28.738 0.081 0.000 1.242 70 Q HN 1.266 nan 8.270 nan 0.000 0.405 71 G N 1.834 110.666 108.800 0.053 0.000 2.143 71 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 71 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 71 G C -0.843 173.887 174.900 -0.283 0.000 0.991 71 G CA 0.343 45.381 45.100 -0.105 0.000 0.689 71 G HN 0.624 nan 8.290 nan 0.000 0.522 72 Y N 0.393 120.726 120.300 0.054 0.000 2.524 72 Y HA 0.618 5.167 4.550 -0.002 0.000 0.344 72 Y C -1.639 174.288 175.900 0.046 0.000 1.012 72 Y CA -2.106 56.024 58.100 0.050 0.000 1.068 72 Y CB 1.839 40.343 38.460 0.074 0.000 1.249 72 Y HN 0.042 nan 8.280 nan 0.000 0.468 73 P HA 0.075 nan 4.420 nan 0.000 0.274 73 P C -0.735 176.638 177.300 0.122 0.000 1.231 73 P CA -0.374 62.797 63.100 0.117 0.000 0.790 73 P CB 0.914 32.660 31.700 0.076 0.000 0.951 74 N N 1.995 120.747 118.700 0.086 0.000 2.968 74 N HA 0.121 4.860 4.740 -0.002 0.000 0.271 74 N C 0.391 175.930 175.510 0.049 0.000 1.174 74 N CA -0.254 52.841 53.050 0.074 0.000 1.096 74 N CB -0.746 37.779 38.487 0.064 0.000 1.403 74 N HN 0.206 nan 8.380 nan 0.000 0.522 75 V N -0.465 119.478 119.914 0.048 0.000 3.252 75 V HA 0.404 4.522 4.120 -0.002 0.000 0.320 75 V C 0.744 176.851 176.094 0.022 0.000 1.459 75 V CA -0.554 61.759 62.300 0.022 0.000 1.095 75 V CB -0.249 31.580 31.823 0.010 0.000 0.997 75 V HN 0.192 nan 8.190 nan 0.000 0.469 76 M N 2.829 122.461 119.600 0.053 0.000 2.260 76 M HA 0.307 4.785 4.480 -0.002 0.000 0.348 76 M C -2.168 174.145 176.300 0.022 0.000 1.342 76 M CA -0.983 54.371 55.300 0.091 0.000 1.040 76 M CB 0.212 32.892 32.600 0.133 0.000 1.810 76 M HN 0.153 nan 8.290 nan 0.000 0.453 77 P HA 0.063 nan 4.420 nan 0.000 0.266 77 P C 0.106 177.250 177.300 -0.260 0.000 1.195 77 P CA 0.066 63.013 63.100 -0.255 0.000 0.768 77 P CB 0.507 31.835 31.700 -0.619 0.000 0.838 78 A N 2.634 125.335 122.820 -0.199 0.000 1.969 78 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 78 A C 2.080 179.560 177.584 -0.174 0.000 1.169 78 A CA 1.933 53.887 52.037 -0.139 0.000 0.635 78 A CB -1.445 17.497 19.000 -0.097 0.000 0.810 78 A HN 0.602 nan 8.150 nan 0.000 0.445 79 S N -1.167 114.348 115.700 -0.308 0.000 2.442 79 S HA -0.165 4.304 4.470 -0.002 0.000 0.236 79 S C 1.606 176.135 174.600 -0.119 0.000 1.007 79 S CA 1.188 59.248 58.200 -0.232 0.000 0.965 79 S CB -0.770 62.278 63.200 -0.254 0.000 0.773 79 S HN 0.552 nan 8.310 nan 0.000 0.504 80 Y N 1.993 122.294 120.300 0.003 0.000 2.509 80 Y HA 0.375 4.925 4.550 -0.001 0.000 0.293 80 Y C 2.655 178.553 175.900 -0.003 0.000 1.133 80 Y CA -0.623 57.480 58.100 0.004 0.000 1.283 80 Y CB -1.262 37.206 38.460 0.012 0.000 1.001 80 Y HN 0.394 nan 8.280 nan 0.000 0.555 81 A N -0.217 122.663 122.820 0.099 0.000 2.076 81 A HA -0.176 4.142 4.320 -0.002 0.000 0.220 81 A C 2.331 179.942 177.584 0.046 0.000 1.160 81 A CA 1.775 53.846 52.037 0.056 0.000 0.653 81 A CB -0.795 18.217 19.000 0.020 0.000 0.801 81 A HN 0.422 nan 8.150 nan 0.000 0.455 82 S N -0.895 114.835 115.700 0.050 0.000 2.593 82 S HA 0.283 4.751 4.470 -0.002 0.000 0.217 82 S C 0.493 175.123 174.600 0.050 0.000 0.966 82 S CA -0.459 57.765 58.200 0.039 0.000 0.914 82 S CB -0.634 62.582 63.200 0.027 0.000 0.776 82 S HN 0.367 nan 8.310 nan 0.000 0.523 83 L N 3.367 124.633 121.223 0.072 0.000 2.485 83 L HA 0.206 4.544 4.340 -0.002 0.000 0.275 83 L C 1.073 177.959 176.870 0.027 0.000 1.207 83 L CA -0.383 54.489 54.840 0.054 0.000 0.855 83 L CB 0.451 42.541 42.059 0.053 0.000 1.114 83 L HN 0.387 nan 8.230 nan 0.000 0.485 84 S N 1.403 117.113 115.700 0.018 0.000 2.600 84 S HA 0.096 4.565 4.470 -0.002 0.000 0.265 84 S C 0.913 175.513 174.600 0.001 0.000 1.325 84 S CA -0.726 57.479 58.200 0.008 0.000 1.002 84 S CB 1.168 64.372 63.200 0.006 0.000 0.921 84 S HN 0.602 nan 8.310 nan 0.000 0.554 85 E N 0.989 121.188 120.200 -0.002 0.000 2.118 85 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 85 E C 2.125 178.718 176.600 -0.011 0.000 0.992 85 E CA 1.211 57.607 56.400 -0.007 0.000 0.804 85 E CB -0.339 29.357 29.700 -0.005 0.000 0.741 85 E HN 0.801 nan 8.360 nan 0.000 0.458 86 R N 1.125 121.619 120.500 -0.009 0.000 2.075 86 R HA -0.130 4.208 4.340 -0.002 0.000 0.232 86 R C 2.001 178.292 176.300 -0.016 0.000 1.126 86 R CA 1.525 57.618 56.100 -0.012 0.000 0.963 86 R CB 0.007 30.302 30.300 -0.008 0.000 0.858 86 R HN 0.126 nan 8.270 nan 0.000 0.435 87 E N -0.180 120.012 120.200 -0.013 0.000 2.077 87 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 87 E C 2.012 178.594 176.600 -0.030 0.000 0.989 87 E CA 1.481 57.870 56.400 -0.018 0.000 0.800 87 E CB 0.080 29.774 29.700 -0.009 0.000 0.746 87 E HN 0.164 nan 8.360 nan 0.000 0.452 88 V N 1.410 121.306 119.914 -0.029 0.000 2.295 88 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 88 V C 2.346 178.410 176.094 -0.050 0.000 1.049 88 V CA 1.856 64.130 62.300 -0.044 0.000 1.024 88 V CB -0.743 31.059 31.823 -0.034 0.000 0.648 88 V HN 0.322 nan 8.190 nan 0.000 0.447 89 A N -0.000 122.796 122.820 -0.040 0.000 1.908 89 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 89 A C 2.418 179.974 177.584 -0.046 0.000 1.181 89 A CA 2.244 54.255 52.037 -0.044 0.000 0.627 89 A CB -0.776 18.204 19.000 -0.033 0.000 0.818 89 A HN 0.580 nan 8.150 nan 0.000 0.445 90 A N -0.374 122.426 122.820 -0.033 0.000 1.873 90 A HA -0.013 4.306 4.320 -0.002 0.000 0.215 90 A C 2.176 179.755 177.584 -0.009 0.000 1.186 90 A CA 1.454 53.478 52.037 -0.020 0.000 0.616 90 A CB -0.618 18.370 19.000 -0.020 0.000 0.823 90 A HN 0.461 nan 8.150 nan 0.000 0.442 91 L N -0.495 120.710 121.223 -0.030 0.000 2.042 91 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 91 L C 2.484 179.325 176.870 -0.049 0.000 1.076 91 L CA 1.360 56.186 54.840 -0.023 0.000 0.749 91 L CB -0.458 41.558 42.059 -0.071 0.000 0.893 91 L HN 0.391 nan 8.230 nan 0.000 0.432 92 I N -0.832 119.678 120.570 -0.100 0.000 2.252 92 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 92 I C 2.553 178.560 176.117 -0.183 0.000 1.102 92 I CA 0.855 62.057 61.300 -0.163 0.000 1.385 92 I CB -0.300 37.611 38.000 -0.147 0.000 1.064 92 I HN 0.258 nan 8.210 nan 0.000 0.414 93 E N 0.586 120.716 120.200 -0.116 0.000 2.085 93 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 93 E C 1.988 178.536 176.600 -0.086 0.000 0.994 93 E CA 1.385 57.716 56.400 -0.114 0.000 0.801 93 E CB -0.509 29.155 29.700 -0.060 0.000 0.743 93 E HN 0.456 nan 8.360 nan 0.000 0.453 94 F N 1.214 121.067 119.950 -0.162 0.000 2.102 94 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 94 F C 2.179 177.855 175.800 -0.208 0.000 1.105 94 F CA 1.136 59.042 58.000 -0.156 0.000 1.239 94 F CB -0.256 38.670 39.000 -0.125 0.000 0.991 94 F HN -0.087 nan 8.300 nan 0.000 0.474 95 I N 0.441 120.848 120.570 -0.271 0.000 2.226 95 I HA -0.326 3.842 4.170 -0.002 0.000 0.245 95 I C 2.316 178.217 176.117 -0.360 0.000 1.100 95 I CA 1.548 62.577 61.300 -0.452 0.000 1.374 95 I CB -0.564 37.113 38.000 -0.539 0.000 1.057 95 I HN 0.093 nan 8.210 nan 0.000 0.413 96 K N 0.692 120.879 120.400 -0.354 0.000 2.211 96 K HA -0.207 4.111 4.320 -0.002 0.000 0.204 96 K C 1.795 178.268 176.600 -0.213 0.000 1.047 96 K CA 1.288 57.355 56.287 -0.367 0.000 0.935 96 K CB -0.136 31.996 32.500 -0.613 0.000 0.728 96 K HN 0.561 nan 8.250 nan 0.000 0.452 97 Q N 0.450 120.095 119.800 -0.258 0.000 2.403 97 Q HA 0.029 4.368 4.340 -0.002 0.000 0.203 97 Q C -0.208 175.652 176.000 -0.233 0.000 0.932 97 Q CA 0.142 55.820 55.803 -0.207 0.000 0.945 97 Q CB 0.239 28.857 28.738 -0.199 0.000 1.045 97 Q HN 0.087 nan 8.270 nan 0.000 0.511 98 Q N 1.845 121.475 119.800 -0.284 0.000 2.423 98 Q HA 0.232 4.571 4.340 -0.002 0.000 0.235 98 Q C -0.315 175.629 176.000 -0.092 0.000 1.100 98 Q CA 0.409 56.078 55.803 -0.223 0.000 0.908 98 Q CB 0.545 29.131 28.738 -0.253 0.000 1.312 98 Q HN 0.238 nan 8.270 nan 0.000 0.497 99 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 99 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 99 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 99 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481