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 2ijl_1_B DATA FIRST_RESID 5 DATA SEQUENCE RLPLKPVLRI DFPPGERLGH GKVELXQLIA ETGSISAAGR AXDXSYRRAW DATA SEQUENCE LLVDALNHXF RQPVICSQXX XXXXGGAALT VFGAELLERY RGXEERXNEA DATA SEQUENCE LREDIDWLEA NRNPQ 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.296 176.300 -0.007 0.000 0.893 5 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 5 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 6 L N 4.148 125.368 121.223 -0.006 0.000 2.456 6 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 6 L C -1.847 175.021 176.870 -0.004 0.000 1.189 6 L CA -1.133 53.705 54.840 -0.004 0.000 0.846 6 L CB -0.536 41.521 42.059 -0.003 0.000 1.111 6 L HN 0.002 nan 8.230 nan 0.000 0.475 7 P HA 0.264 nan 4.420 nan 0.000 0.284 7 P C -0.522 176.779 177.300 0.002 0.000 1.253 7 P CA -0.650 62.450 63.100 0.000 0.000 0.800 7 P CB 0.746 32.448 31.700 0.003 0.000 0.961 8 L N 1.870 123.095 121.223 0.004 0.000 2.499 8 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 8 L C 1.055 177.931 176.870 0.010 0.000 1.234 8 L CA 0.533 55.378 54.840 0.008 0.000 0.839 8 L CB -0.193 41.875 42.059 0.015 0.000 1.104 8 L HN 0.497 nan 8.230 nan 0.000 0.500 9 K N 4.044 124.450 120.400 0.010 0.000 2.656 9 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 9 K C -2.605 174.001 176.600 0.011 0.000 1.002 9 K CA -1.318 54.975 56.287 0.009 0.000 0.880 9 K CB 1.836 34.339 32.500 0.005 0.000 1.232 9 K HN 0.322 nan 8.250 nan 0.000 0.456 10 P HA 0.169 nan 4.420 nan 0.000 0.271 10 P C -0.883 176.424 177.300 0.012 0.000 1.218 10 P CA -0.516 62.591 63.100 0.012 0.000 0.780 10 P CB 1.226 32.930 31.700 0.007 0.000 0.901 11 V N 2.944 122.870 119.914 0.021 0.000 2.709 11 V HA 0.308 4.428 4.120 -0.000 0.000 0.308 11 V C -0.238 175.889 176.094 0.055 0.000 1.062 11 V CA -0.791 61.534 62.300 0.041 0.000 0.901 11 V CB 1.967 33.812 31.823 0.036 0.000 1.003 11 V HN 0.471 nan 8.190 nan 0.000 0.425 12 L N 5.003 126.277 121.223 0.084 0.000 2.317 12 L HA 0.790 5.130 4.340 -0.000 0.000 0.281 12 L C -0.344 176.668 176.870 0.236 0.000 1.024 12 L CA -0.027 54.869 54.840 0.094 0.000 0.810 12 L CB 1.388 43.419 42.059 -0.048 0.000 1.240 12 L HN 0.791 nan 8.230 nan 0.000 0.427 13 R N 4.359 124.976 120.500 0.194 0.000 2.744 13 R HA 0.740 5.080 4.340 -0.000 0.000 0.279 13 R C -1.715 174.709 176.300 0.206 0.000 0.977 13 R CA -0.652 55.584 56.100 0.226 0.000 0.906 13 R CB 1.479 31.872 30.300 0.156 0.000 1.197 13 R HN 0.725 nan 8.270 nan 0.000 0.463 14 I N 2.938 123.665 120.570 0.260 0.000 2.362 14 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 14 I C -0.692 175.588 176.117 0.273 0.000 0.994 14 I CA -0.804 60.642 61.300 0.243 0.000 1.158 14 I CB 1.880 40.073 38.000 0.322 0.000 1.315 14 I HN 0.492 nan 8.210 nan 0.000 0.451 15 D N 5.790 126.279 120.400 0.148 0.000 2.390 15 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 15 D C -0.656 175.708 176.300 0.106 0.000 1.144 15 D CA 0.454 54.541 54.000 0.145 0.000 0.880 15 D CB 0.743 41.581 40.800 0.063 0.000 1.182 15 D HN 0.178 nan 8.370 nan 0.000 0.451 16 F N 2.873 122.823 119.950 -0.001 0.000 2.371 16 F HA 0.282 4.809 4.527 -0.000 0.000 0.343 16 F C -1.945 173.838 175.800 -0.029 0.000 1.150 16 F CA -2.172 55.812 58.000 -0.027 0.000 1.220 16 F CB 0.976 39.933 39.000 -0.071 0.000 1.475 16 F HN -0.012 nan 8.300 nan 0.000 0.521 17 P HA 0.117 nan 4.420 nan 0.000 0.269 17 P C -2.299 175.024 177.300 0.038 0.000 1.209 17 P CA -0.695 62.428 63.100 0.038 0.000 0.776 17 P CB 0.060 31.762 31.700 0.003 0.000 0.876 18 P HA 0.327 nan 4.420 nan 0.000 0.293 18 P C 0.669 177.988 177.300 0.031 0.000 1.291 18 P CA -0.386 62.730 63.100 0.026 0.000 0.867 18 P CB 1.449 33.157 31.700 0.013 0.000 1.074 19 G N 0.801 109.619 108.800 0.031 0.000 2.396 19 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 19 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 19 G C 0.277 175.194 174.900 0.028 0.000 1.069 19 G CA 0.051 45.165 45.100 0.024 0.000 0.633 19 G HN 0.640 nan 8.290 nan 0.000 0.517 20 E N 0.500 120.728 120.200 0.047 0.000 2.250 20 E HA 0.788 5.138 4.350 -0.000 0.000 0.269 20 E C 0.370 177.030 176.600 0.099 0.000 1.018 20 E CA -0.413 56.009 56.400 0.036 0.000 0.873 20 E CB 1.356 31.040 29.700 -0.027 0.000 1.134 20 E HN 0.467 nan 8.360 nan 0.000 0.403 21 R N 0.514 121.043 120.500 0.048 0.000 2.626 21 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 21 R C -1.253 175.061 176.300 0.023 0.000 1.031 21 R CA -0.775 55.389 56.100 0.107 0.000 0.898 21 R CB 1.498 31.846 30.300 0.081 0.000 1.222 21 R HN 0.218 nan 8.270 nan 0.000 0.455 22 L N 2.077 123.370 121.223 0.117 0.000 2.318 22 L HA 0.780 5.120 4.340 -0.000 0.000 0.277 22 L C -0.503 176.416 176.870 0.083 0.000 1.008 22 L CA 0.334 55.197 54.840 0.037 0.000 0.846 22 L CB 1.296 43.406 42.059 0.085 0.000 1.220 22 L HN 0.773 nan 8.230 nan 0.000 0.423 23 G N 1.967 110.759 108.800 -0.013 0.000 3.003 23 G HA2 0.108 4.068 3.960 -0.000 0.000 0.243 23 G HA3 0.108 4.068 3.960 -0.000 0.000 0.243 23 G C 0.216 175.066 174.900 -0.082 0.000 1.176 23 G CA 0.074 45.188 45.100 0.023 0.000 0.812 23 G HN 0.576 nan 8.290 nan 0.000 0.584 24 H N 0.333 119.375 119.070 -0.046 0.000 2.387 24 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 24 H C 2.371 177.654 175.328 -0.075 0.000 1.090 24 H CA 2.291 58.308 56.048 -0.052 0.000 1.332 24 H CB -0.469 29.301 29.762 0.013 0.000 1.386 24 H HN 0.470 nan 8.280 nan 0.000 0.516 25 G N 0.771 109.473 108.800 -0.163 0.000 2.421 25 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 25 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 25 G C 1.864 176.633 174.900 -0.218 0.000 1.171 25 G CA 0.561 45.540 45.100 -0.201 0.000 0.775 25 G HN 0.353 nan 8.290 nan 0.000 0.543 26 K N -0.126 120.161 120.400 -0.188 0.000 2.103 26 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 26 K C 2.571 179.030 176.600 -0.235 0.000 1.052 26 K CA 0.639 56.814 56.287 -0.187 0.000 0.945 26 K CB -0.117 32.287 32.500 -0.160 0.000 0.722 26 K HN 0.196 nan 8.250 nan 0.000 0.443 27 V N 1.758 121.481 119.914 -0.318 0.000 2.307 27 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 27 V C 2.304 178.238 176.094 -0.267 0.000 1.045 27 V CA 1.745 63.830 62.300 -0.358 0.000 1.024 27 V CB -0.355 31.103 31.823 -0.608 0.000 0.651 27 V HN 0.381 nan 8.190 nan 0.000 0.449 28 E N -0.160 119.846 120.200 -0.324 0.000 2.058 28 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 28 E C 1.388 177.877 176.600 -0.185 0.000 0.997 28 E CA 0.821 57.055 56.400 -0.277 0.000 0.801 28 E CB -0.053 29.387 29.700 -0.433 0.000 0.746 28 E HN 0.416 nan 8.360 nan 0.000 0.450 32 L N 0.663 121.850 121.223 -0.061 0.000 2.109 32 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 32 L C 1.984 178.834 176.870 -0.033 0.000 1.086 32 L CA 1.196 56.011 54.840 -0.041 0.000 0.760 32 L CB -0.288 41.746 42.059 -0.042 0.000 0.910 32 L HN 0.246 nan 8.230 nan 0.000 0.437 33 I N 0.078 120.622 120.570 -0.044 0.000 2.179 33 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 33 I C 2.809 178.909 176.117 -0.028 0.000 1.088 33 I CA 1.325 62.605 61.300 -0.034 0.000 1.357 33 I CB -0.435 37.536 38.000 -0.048 0.000 1.051 33 I HN 0.199 nan 8.210 nan 0.000 0.409 34 A N 0.295 123.092 122.820 -0.037 0.000 1.948 34 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 34 A C 2.163 179.735 177.584 -0.020 0.000 1.177 34 A CA 2.181 54.200 52.037 -0.031 0.000 0.636 34 A CB -0.636 18.341 19.000 -0.039 0.000 0.815 34 A HN 0.555 nan 8.150 nan 0.000 0.449 35 E N -1.534 118.655 120.200 -0.018 0.000 2.250 35 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 35 E C 1.911 178.509 176.600 -0.004 0.000 0.986 35 E CA 1.235 57.629 56.400 -0.010 0.000 0.849 35 E CB 0.007 29.701 29.700 -0.010 0.000 0.797 35 E HN 0.837 nan 8.360 nan 0.000 0.482 36 T N -4.074 110.479 114.554 -0.003 0.000 2.969 36 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 36 T C 1.630 176.336 174.700 0.010 0.000 1.021 36 T CA 0.381 62.484 62.100 0.005 0.000 1.003 36 T CB 0.828 69.702 68.868 0.010 0.000 1.040 36 T HN 0.205 nan 8.240 nan 0.000 0.492 37 G N 1.401 110.205 108.800 0.006 0.000 2.148 37 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.254 37 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.254 37 G C 0.153 175.067 174.900 0.024 0.000 0.981 37 G CA 0.575 45.682 45.100 0.011 0.000 0.670 37 G HN 1.662 nan 8.290 nan 0.000 0.528 38 S N -1.592 114.127 115.700 0.031 0.000 2.541 38 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 38 S C 0.992 175.631 174.600 0.065 0.000 1.133 38 S CA -0.197 58.039 58.200 0.059 0.000 0.876 38 S CB 1.540 64.784 63.200 0.074 0.000 1.105 38 S HN 0.326 nan 8.310 nan 0.000 0.470 39 I N 2.353 122.984 120.570 0.101 0.000 2.252 39 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 39 I C 2.866 179.052 176.117 0.116 0.000 1.102 39 I CA 1.733 63.074 61.300 0.068 0.000 1.385 39 I CB -0.348 37.690 38.000 0.062 0.000 1.064 39 I HN 0.909 nan 8.210 nan 0.000 0.414 40 S N 1.201 117.067 115.700 0.276 0.000 2.371 40 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 40 S C 2.271 176.966 174.600 0.159 0.000 1.029 40 S CA 0.801 59.204 58.200 0.338 0.000 0.978 40 S CB -0.462 62.935 63.200 0.329 0.000 0.833 40 S HN 0.361 nan 8.310 nan 0.000 0.466 41 A N 2.121 125.004 122.820 0.105 0.000 1.908 41 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 41 A C 2.562 180.171 177.584 0.041 0.000 1.181 41 A CA 1.929 54.002 52.037 0.061 0.000 0.627 41 A CB -1.540 17.486 19.000 0.044 0.000 0.818 41 A HN 0.957 nan 8.150 nan 0.000 0.445 42 A N -0.528 122.311 122.820 0.030 0.000 1.902 42 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 42 A C 2.416 180.000 177.584 -0.001 0.000 1.181 42 A CA 1.892 53.929 52.037 0.000 0.000 0.623 42 A CB -1.372 17.613 19.000 -0.024 0.000 0.818 42 A HN 0.721 nan 8.150 nan 0.000 0.443 43 G N -0.460 108.349 108.800 0.014 0.000 2.421 43 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 43 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 43 G C 1.760 176.679 174.900 0.033 0.000 1.171 43 G CA 0.879 45.988 45.100 0.015 0.000 0.775 43 G HN 0.559 nan 8.290 nan 0.000 0.543 44 R N 0.895 121.426 120.500 0.051 0.000 2.091 44 R HA 0.073 4.413 4.340 -0.000 0.000 0.238 44 R C 2.062 178.379 176.300 0.028 0.000 1.136 44 R CA 0.579 56.706 56.100 0.044 0.000 0.959 44 R CB -0.571 29.758 30.300 0.048 0.000 0.856 44 R HN 0.400 nan 8.270 nan 0.000 0.437 50 Y N 1.640 121.963 120.300 0.039 0.000 2.165 50 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 50 Y C 2.596 178.558 175.900 0.103 0.000 1.155 50 Y CA 2.214 60.352 58.100 0.064 0.000 1.164 50 Y CB -0.132 38.351 38.460 0.038 0.000 0.978 50 Y HN 0.794 nan 8.280 nan 0.000 0.513 51 R N 0.116 120.735 120.500 0.199 0.000 2.080 51 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 51 R C 2.513 178.875 176.300 0.103 0.000 1.137 51 R CA 1.922 58.106 56.100 0.140 0.000 0.943 51 R CB -0.292 30.072 30.300 0.106 0.000 0.846 51 R HN 0.339 nan 8.270 nan 0.000 0.431 52 R N -0.374 120.164 120.500 0.062 0.000 2.096 52 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 52 R C 2.270 178.568 176.300 -0.002 0.000 1.139 52 R CA 1.752 57.874 56.100 0.036 0.000 0.952 52 R CB -0.363 29.951 30.300 0.024 0.000 0.854 52 R HN 0.286 nan 8.270 nan 0.000 0.436 53 A N -0.287 122.501 122.820 -0.053 0.000 1.908 53 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 53 A C 1.898 179.394 177.584 -0.147 0.000 1.181 53 A CA 1.425 53.391 52.037 -0.117 0.000 0.627 53 A CB -0.936 17.972 19.000 -0.155 0.000 0.818 53 A HN 0.684 nan 8.150 nan 0.000 0.445 54 W N 0.256 121.320 121.300 -0.393 0.000 2.402 54 W HA -0.045 4.615 4.660 0.000 0.000 0.286 54 W C 1.672 178.106 176.519 -0.142 0.000 1.221 54 W CA 1.495 58.642 57.345 -0.329 0.000 1.257 54 W CB -0.088 29.139 29.460 -0.388 0.000 1.120 54 W HN 0.254 nan 8.180 nan 0.000 0.551 55 L N -0.085 121.220 121.223 0.137 0.000 2.156 55 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 55 L C 2.392 179.201 176.870 -0.102 0.000 1.095 55 L CA 0.806 55.675 54.840 0.049 0.000 0.770 55 L CB -0.742 41.391 42.059 0.123 0.000 0.914 55 L HN 0.043 nan 8.230 nan 0.000 0.439 56 L N -1.117 120.041 121.223 -0.108 0.000 2.027 56 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 56 L C 2.539 179.297 176.870 -0.186 0.000 1.074 56 L CA 0.919 55.682 54.840 -0.128 0.000 0.745 56 L CB -0.462 41.529 42.059 -0.113 0.000 0.898 56 L HN 0.050 nan 8.230 nan 0.000 0.433 57 V N 0.082 119.841 119.914 -0.259 0.000 2.332 57 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 57 V C 2.150 178.033 176.094 -0.352 0.000 1.055 57 V CA 2.283 64.397 62.300 -0.311 0.000 1.038 57 V CB -0.486 31.096 31.823 -0.402 0.000 0.651 57 V HN 0.498 nan 8.190 nan 0.000 0.450 58 D N -0.263 119.845 120.400 -0.486 0.000 2.117 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 58 D C 2.126 178.388 176.300 -0.064 0.000 0.982 58 D CA 1.356 55.124 54.000 -0.386 0.000 0.828 58 D CB -0.149 40.298 40.800 -0.589 0.000 0.967 58 D HN 0.375 nan 8.370 nan 0.000 0.464 59 A N 0.240 122.997 122.820 -0.105 0.000 1.858 59 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 59 A C 2.390 179.921 177.584 -0.089 0.000 1.190 59 A CA 1.211 53.205 52.037 -0.071 0.000 0.617 59 A CB -1.017 17.924 19.000 -0.100 0.000 0.827 59 A HN 0.355 nan 8.150 nan 0.000 0.443 60 L N -0.226 120.932 121.223 -0.109 0.000 2.043 60 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 60 L C 1.736 178.603 176.870 -0.004 0.000 1.075 60 L CA 1.357 56.166 54.840 -0.052 0.000 0.752 60 L CB -0.590 41.439 42.059 -0.050 0.000 0.891 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 N N -1.414 117.222 118.700 -0.106 0.000 2.521 61 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 61 N C 0.176 175.451 175.510 -0.392 0.000 1.146 61 N CA 0.490 53.415 53.050 -0.209 0.000 0.893 61 N CB -0.112 38.183 38.487 -0.320 0.000 0.975 61 N HN 0.470 nan 8.380 nan 0.000 0.451 65 R N 0.098 120.614 120.500 0.027 0.000 2.316 65 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 65 R C -0.218 176.011 176.300 -0.118 0.000 1.029 65 R CA 0.865 56.926 56.100 -0.065 0.000 1.018 65 R CB -0.079 30.166 30.300 -0.092 0.000 0.888 65 R HN 0.625 nan 8.270 nan 0.000 0.471 66 Q N -0.722 118.979 119.800 -0.165 0.000 2.534 66 Q HA 0.446 4.785 4.340 -0.000 0.000 0.290 66 Q C -3.053 172.913 176.000 -0.056 0.000 0.991 66 Q CA -2.435 53.282 55.803 -0.143 0.000 0.783 66 Q CB 1.951 30.565 28.738 -0.207 0.000 1.470 66 Q HN -0.254 nan 8.270 nan 0.000 0.406 67 P HA 0.025 nan 4.420 nan 0.000 0.269 67 P C 0.080 177.446 177.300 0.109 0.000 1.209 67 P CA -0.266 62.831 63.100 -0.005 0.000 0.776 67 P CB 0.901 32.572 31.700 -0.050 0.000 0.876 68 V N 2.454 122.429 119.914 0.102 0.000 2.725 68 V HA 0.066 4.186 4.120 -0.000 0.000 0.247 68 V C 0.979 177.064 176.094 -0.015 0.000 1.058 68 V CA 1.210 63.555 62.300 0.075 0.000 1.080 68 V CB -0.342 31.510 31.823 0.049 0.000 0.713 68 V HN 0.440 nan 8.190 nan 0.000 0.465 69 I N 0.101 120.648 120.570 -0.039 0.000 2.582 69 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 69 I C -0.730 175.358 176.117 -0.048 0.000 1.066 69 I CA -0.485 60.782 61.300 -0.055 0.000 1.053 69 I CB 2.048 39.996 38.000 -0.087 0.000 1.241 69 I HN 0.228 nan 8.210 nan 0.000 0.421 70 C N 2.277 121.560 119.300 -0.028 0.000 2.802 70 C HA 0.845 5.305 4.460 -0.000 0.000 0.307 70 C C 0.382 175.374 174.990 0.003 0.000 1.222 70 C CA -0.930 58.080 59.018 -0.014 0.000 1.580 70 C CB 1.056 28.793 27.740 -0.005 0.000 2.119 70 C HN 0.839 nan 8.230 nan 0.000 0.479 71 S N 1.433 117.146 115.700 0.021 0.000 2.549 71 S HA 0.471 4.941 4.470 -0.000 0.000 0.283 71 S C -0.484 174.134 174.600 0.029 0.000 1.320 71 S CA 0.242 58.466 58.200 0.040 0.000 1.058 71 S CB 0.872 64.109 63.200 0.061 0.000 0.882 71 S HN 1.054 nan 8.310 nan 0.000 0.498 80 G N -1.722 107.114 108.800 0.059 0.000 2.535 80 G HA2 0.644 4.604 3.960 -0.000 0.000 0.662 80 G HA3 0.644 4.604 3.960 -0.000 0.000 0.662 80 G C -0.651 174.281 174.900 0.053 0.000 1.417 80 G CA 0.773 45.902 45.100 0.049 0.000 0.866 80 G HN 2.348 nan 8.290 nan 0.000 0.647 81 A N -0.031 122.812 122.820 0.039 0.000 2.572 81 A HA 1.211 5.531 4.320 -0.000 0.000 0.295 81 A C -0.008 177.579 177.584 0.006 0.000 1.072 81 A CA 0.226 52.278 52.037 0.025 0.000 0.691 81 A CB 1.465 20.480 19.000 0.025 0.000 1.291 81 A HN 2.733 nan 8.150 nan 0.000 0.404 82 A N 0.430 123.247 122.820 -0.005 0.000 2.593 82 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 82 A C -1.068 176.499 177.584 -0.028 0.000 1.126 82 A CA -0.608 51.420 52.037 -0.015 0.000 0.695 82 A CB 0.646 19.641 19.000 -0.009 0.000 1.290 82 A HN 0.976 nan 8.150 nan 0.000 0.414 83 L N 1.662 122.862 121.223 -0.038 0.000 2.397 83 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 83 L C 1.362 178.212 176.870 -0.033 0.000 1.148 83 L CA -0.349 54.461 54.840 -0.050 0.000 0.825 83 L CB 1.025 43.041 42.059 -0.073 0.000 1.117 83 L HN 0.980 nan 8.230 nan 0.000 0.456 84 T N -1.083 113.458 114.554 -0.021 0.000 2.726 84 T HA 0.069 4.419 4.350 -0.000 0.000 0.294 84 T C 1.216 175.916 174.700 -0.000 0.000 1.013 84 T CA -0.190 61.914 62.100 0.006 0.000 0.996 84 T CB 1.345 70.241 68.868 0.045 0.000 1.016 84 T HN 0.443 nan 8.240 nan 0.000 0.529 85 V N 0.745 120.673 119.914 0.023 0.000 2.332 85 V HA -0.068 4.052 4.120 -0.000 0.000 0.248 85 V C 1.980 178.083 176.094 0.014 0.000 1.055 85 V CA 2.123 64.432 62.300 0.014 0.000 1.038 85 V CB -1.352 30.482 31.823 0.019 0.000 0.651 85 V HN 0.856 nan 8.190 nan 0.000 0.450 86 F N 2.082 121.992 119.950 -0.068 0.000 2.095 86 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 86 F C 2.250 177.969 175.800 -0.135 0.000 1.104 86 F CA 2.312 60.253 58.000 -0.098 0.000 1.232 86 F CB -0.882 38.057 39.000 -0.103 0.000 0.987 86 F HN 0.267 nan 8.300 nan 0.000 0.475 87 G N -0.265 108.372 108.800 -0.271 0.000 2.446 87 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 87 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 87 G C 1.762 176.468 174.900 -0.324 0.000 1.168 87 G CA 0.805 45.697 45.100 -0.346 0.000 0.771 87 G HN 0.607 nan 8.290 nan 0.000 0.551 88 A N 0.246 122.940 122.820 -0.209 0.000 2.015 88 A HA 0.042 4.361 4.320 -0.000 0.000 0.219 88 A C 2.123 179.594 177.584 -0.188 0.000 1.163 88 A CA 1.954 53.896 52.037 -0.158 0.000 0.646 88 A CB -0.295 18.648 19.000 -0.095 0.000 0.806 88 A HN 0.481 nan 8.150 nan 0.000 0.448 89 E N -0.848 119.196 120.200 -0.260 0.000 2.112 89 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 89 E C 1.863 178.263 176.600 -0.333 0.000 0.979 89 E CA 0.701 56.952 56.400 -0.248 0.000 0.814 89 E CB -0.120 29.456 29.700 -0.207 0.000 0.762 89 E HN 0.467 nan 8.360 nan 0.000 0.460 90 L N 0.919 121.785 121.223 -0.594 0.000 1.990 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 90 L C 2.188 178.913 176.870 -0.241 0.000 1.072 90 L CA 1.564 56.071 54.840 -0.556 0.000 0.755 90 L CB -0.675 40.861 42.059 -0.871 0.000 0.889 90 L HN 0.247 nan 8.230 nan 0.000 0.432 91 L N -0.530 120.565 121.223 -0.213 0.000 2.046 91 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 91 L C 2.422 179.280 176.870 -0.019 0.000 1.077 91 L CA 1.724 56.506 54.840 -0.096 0.000 0.747 91 L CB -0.868 41.123 42.059 -0.112 0.000 0.896 91 L HN 0.297 nan 8.230 nan 0.000 0.432 92 E N -0.374 119.790 120.200 -0.060 0.000 2.150 92 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 92 E C 2.393 178.985 176.600 -0.013 0.000 0.985 92 E CA 0.823 57.205 56.400 -0.030 0.000 0.814 92 E CB -0.199 29.472 29.700 -0.047 0.000 0.752 92 E HN 0.370 nan 8.360 nan 0.000 0.466 93 R N -0.401 120.082 120.500 -0.029 0.000 2.075 93 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 93 R C 2.244 178.567 176.300 0.039 0.000 1.126 93 R CA 1.093 57.188 56.100 -0.009 0.000 0.963 93 R CB -0.645 29.636 30.300 -0.031 0.000 0.858 93 R HN 0.223 nan 8.270 nan 0.000 0.435 94 Y N 0.712 120.984 120.300 -0.047 0.000 2.242 94 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 94 Y C 1.739 177.634 175.900 -0.008 0.000 1.137 94 Y CA 1.427 59.519 58.100 -0.013 0.000 1.181 94 Y CB 0.120 38.572 38.460 -0.012 0.000 0.989 94 Y HN -0.049 nan 8.280 nan 0.000 0.527 95 R N 0.856 121.414 120.500 0.097 0.000 2.096 95 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 95 R C 1.502 177.767 176.300 -0.058 0.000 1.127 95 R CA 0.781 56.892 56.100 0.019 0.000 0.968 95 R CB -1.691 28.636 30.300 0.045 0.000 0.861 95 R HN 0.421 nan 8.270 nan 0.000 0.440 99 E N 1.892 122.040 120.200 -0.086 0.000 2.051 99 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 99 E C 0.964 177.536 176.600 -0.046 0.000 0.991 99 E CA 0.717 57.087 56.400 -0.050 0.000 0.799 99 E CB 0.059 29.737 29.700 -0.037 0.000 0.748 99 E HN 0.079 nan 8.360 nan 0.000 0.449 103 E N 1.521 121.712 120.200 -0.015 0.000 2.072 103 E HA 0.108 4.458 4.350 -0.000 0.000 0.190 103 E C 1.749 178.343 176.600 -0.010 0.000 0.982 103 E CA 1.274 57.668 56.400 -0.011 0.000 0.803 103 E CB 0.052 29.744 29.700 -0.013 0.000 0.755 103 E HN 0.367 nan 8.360 nan 0.000 0.453 104 A N 1.090 123.901 122.820 -0.014 0.000 1.969 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 104 A C 1.990 179.568 177.584 -0.011 0.000 1.169 104 A CA 0.910 52.939 52.037 -0.014 0.000 0.635 104 A CB -0.299 18.691 19.000 -0.018 0.000 0.810 104 A HN 0.143 nan 8.150 nan 0.000 0.445 105 L N -1.315 119.904 121.223 -0.007 0.000 2.628 105 L HA 0.140 4.480 4.340 -0.000 0.000 0.229 105 L C 2.284 179.162 176.870 0.014 0.000 1.137 105 L CA -0.045 54.796 54.840 0.001 0.000 0.909 105 L CB -0.296 41.765 42.059 0.003 0.000 1.137 105 L HN 0.431 nan 8.230 nan 0.000 0.470 106 R N 1.063 121.570 120.500 0.011 0.000 2.083 106 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 106 R C 1.846 178.167 176.300 0.035 0.000 1.137 106 R CA 1.734 57.846 56.100 0.020 0.000 0.951 106 R CB 0.056 30.363 30.300 0.012 0.000 0.851 106 R HN 0.409 nan 8.270 nan 0.000 0.434 107 E N -0.021 120.198 120.200 0.031 0.000 2.118 107 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 107 E C 1.597 178.246 176.600 0.082 0.000 0.992 107 E CA 1.351 57.779 56.400 0.046 0.000 0.804 107 E CB -0.021 29.693 29.700 0.023 0.000 0.741 107 E HN 0.429 nan 8.360 nan 0.000 0.458 108 D N 0.613 121.049 120.400 0.060 0.000 2.117 108 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 108 D C 1.977 178.374 176.300 0.161 0.000 0.982 108 D CA 0.672 54.725 54.000 0.088 0.000 0.828 108 D CB -0.021 40.794 40.800 0.026 0.000 0.967 108 D HN 0.126 nan 8.370 nan 0.000 0.464 109 I N 1.602 122.234 120.570 0.104 0.000 2.286 109 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 109 I C 1.857 178.035 176.117 0.102 0.000 1.115 109 I CA 1.220 62.576 61.300 0.093 0.000 1.392 109 I CB -0.794 37.237 38.000 0.052 0.000 1.065 109 I HN -0.095 nan 8.210 nan 0.000 0.418 110 D N -0.386 120.077 120.400 0.104 0.000 2.123 110 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 110 D C 1.941 178.318 176.300 0.129 0.000 0.992 110 D CA 1.065 55.121 54.000 0.094 0.000 0.833 110 D CB -0.311 40.542 40.800 0.089 0.000 0.954 110 D HN 0.442 nan 8.370 nan 0.000 0.455 111 W N 1.186 122.484 121.300 -0.004 0.000 2.358 111 W HA -0.108 4.551 4.660 -0.000 0.000 0.303 111 W C 2.018 178.535 176.519 -0.003 0.000 1.208 111 W CA 1.108 58.451 57.345 -0.003 0.000 1.274 111 W CB -0.374 29.084 29.460 -0.003 0.000 1.138 111 W HN -0.063 nan 8.180 nan 0.000 0.515 112 L N 0.471 121.822 121.223 0.213 0.000 2.012 112 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 112 L C 2.678 179.496 176.870 -0.087 0.000 1.073 112 L CA 1.660 56.520 54.840 0.034 0.000 0.748 112 L CB -0.956 41.184 42.059 0.136 0.000 0.891 112 L HN -0.004 nan 8.230 nan 0.000 0.431 113 E N 0.126 120.305 120.200 -0.036 0.000 2.085 113 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 113 E C 2.252 178.791 176.600 -0.102 0.000 0.994 113 E CA 1.473 57.842 56.400 -0.051 0.000 0.801 113 E CB -0.184 29.505 29.700 -0.018 0.000 0.743 113 E HN 0.519 nan 8.360 nan 0.000 0.453 114 A N 1.774 124.508 122.820 -0.143 0.000 1.969 114 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 114 A C 1.771 179.202 177.584 -0.255 0.000 1.169 114 A CA 1.042 52.971 52.037 -0.179 0.000 0.635 114 A CB -0.249 18.642 19.000 -0.181 0.000 0.810 114 A HN 0.142 nan 8.150 nan 0.000 0.445 115 N N -0.618 117.851 118.700 -0.387 0.000 2.336 115 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 115 N C 0.559 175.932 175.510 -0.228 0.000 1.113 115 N CA -0.021 52.798 53.050 -0.385 0.000 0.858 115 N CB 0.151 38.236 38.487 -0.670 0.000 0.970 115 N HN 0.437 nan 8.380 nan 0.000 0.471 116 R N 1.576 121.976 120.500 -0.166 0.000 2.594 116 R HA 0.057 4.397 4.340 -0.000 0.000 0.272 116 R C 0.055 176.306 176.300 -0.081 0.000 1.074 116 R CA -0.362 55.676 56.100 -0.102 0.000 1.105 116 R CB 0.428 30.684 30.300 -0.074 0.000 1.008 116 R HN -0.077 nan 8.270 nan 0.000 0.472 117 N N 3.571 122.235 118.700 -0.060 0.000 2.452 117 N HA 0.026 4.766 4.740 -0.000 0.000 0.266 117 N C -1.768 173.718 175.510 -0.040 0.000 1.209 117 N CA -1.456 51.566 53.050 -0.048 0.000 0.929 117 N CB 1.157 39.623 38.487 -0.035 0.000 1.063 117 N HN 0.389 nan 8.380 nan 0.000 0.472 118 P HA -0.179 nan 4.420 nan 0.000 0.217 118 P C -0.309 176.976 177.300 -0.025 0.000 1.151 118 P CA 1.023 64.104 63.100 -0.032 0.000 0.849 118 P CB 0.105 31.787 31.700 -0.030 0.000 0.787 119 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 119 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 119 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481