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 2ifq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 V N 2.936 122.812 119.914 -0.064 0.000 2.427 2 V HA 0.406 4.532 4.120 0.010 0.000 0.286 2 V C -0.552 175.607 176.094 0.109 0.000 1.034 2 V CA -0.447 61.901 62.300 0.079 0.000 0.893 2 V CB 1.428 33.379 31.823 0.213 0.000 0.982 2 V HN 0.198 nan 8.190 nan 0.000 0.452 3 K N 3.263 123.724 120.400 0.103 0.000 2.244 3 K HA 0.480 4.806 4.320 0.010 0.000 0.260 3 K C -0.557 176.082 176.600 0.065 0.000 0.951 3 K CA -0.649 55.679 56.287 0.068 0.000 0.826 3 K CB 1.633 34.160 32.500 0.044 0.000 1.108 3 K HN 0.515 nan 8.250 nan 0.000 0.433 4 Q N 2.562 122.389 119.800 0.045 0.000 2.243 4 Q HA 0.314 4.660 4.340 0.010 0.000 0.252 4 Q C -0.409 175.602 176.000 0.019 0.000 0.909 4 Q CA -0.421 55.398 55.803 0.027 0.000 0.922 4 Q CB 1.267 30.017 28.738 0.020 0.000 1.215 4 Q HN 0.480 nan 8.270 nan 0.000 0.427 5 I N 2.868 123.445 120.570 0.012 0.000 2.353 5 I HA 0.143 4.319 4.170 0.010 0.000 0.293 5 I C 0.701 176.825 176.117 0.013 0.000 0.992 5 I CA -0.005 61.310 61.300 0.026 0.000 1.268 5 I CB 1.330 39.370 38.000 0.067 0.000 1.387 5 I HN 0.556 nan 8.210 nan 0.000 0.478 6 E N 3.873 124.084 120.200 0.019 0.000 2.876 6 E HA 0.164 4.520 4.350 0.010 0.000 0.208 6 E C -0.368 176.240 176.600 0.014 0.000 0.981 6 E CA -0.015 56.391 56.400 0.010 0.000 1.174 6 E CB 0.887 30.592 29.700 0.007 0.000 1.047 6 E HN 0.700 nan 8.360 nan 0.000 0.477 7 S N -0.693 115.023 115.700 0.026 0.000 2.595 7 S HA 0.255 4.731 4.470 0.010 0.000 0.270 7 S C 0.518 175.148 174.600 0.050 0.000 1.145 7 S CA -0.717 57.498 58.200 0.026 0.000 0.825 7 S CB 1.611 64.826 63.200 0.023 0.000 1.107 7 S HN -0.010 nan 8.310 nan 0.000 0.461 8 K N 0.424 120.846 120.400 0.036 0.000 2.148 8 K HA 0.062 4.388 4.320 0.010 0.000 0.204 8 K C 1.550 178.211 176.600 0.101 0.000 1.050 8 K CA 2.150 58.474 56.287 0.061 0.000 0.942 8 K CB -1.230 31.283 32.500 0.021 0.000 0.724 8 K HN 0.527 nan 8.250 nan 0.000 0.446 9 T N 0.681 115.271 114.554 0.060 0.000 2.777 9 T HA -0.046 4.310 4.350 0.010 0.000 0.266 9 T C 2.036 176.762 174.700 0.044 0.000 1.040 9 T CA 1.447 63.574 62.100 0.045 0.000 1.141 9 T CB -0.487 68.396 68.868 0.025 0.000 0.868 9 T HN 0.461 nan 8.240 nan 0.000 0.444 10 A N 0.876 123.726 122.820 0.050 0.000 1.933 10 A HA -0.004 4.322 4.320 0.010 0.000 0.218 10 A C 1.986 179.595 177.584 0.040 0.000 1.175 10 A CA 1.176 53.234 52.037 0.034 0.000 0.628 10 A CB -0.946 18.074 19.000 0.033 0.000 0.814 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 F N 0.770 120.678 119.950 -0.070 0.000 2.069 11 F HA -0.256 4.275 4.527 0.006 0.000 0.298 11 F C 2.562 178.289 175.800 -0.123 0.000 1.113 11 F CA 2.442 60.378 58.000 -0.108 0.000 1.214 11 F CB -0.477 38.466 39.000 -0.095 0.000 0.978 11 F HN 0.317 nan 8.300 nan 0.000 0.474 12 Q N -0.389 119.423 119.800 0.021 0.000 2.084 12 Q HA -0.236 4.110 4.340 0.010 0.000 0.202 12 Q C 2.288 178.203 176.000 -0.141 0.000 0.978 12 Q CA 1.636 57.391 55.803 -0.079 0.000 0.844 12 Q CB -0.476 28.279 28.738 0.028 0.000 0.898 12 Q HN 0.450 nan 8.270 nan 0.000 0.426 13 E N 0.687 120.834 120.200 -0.089 0.000 2.110 13 E HA -0.175 4.181 4.350 0.010 0.000 0.193 13 E C 1.828 178.351 176.600 -0.129 0.000 0.988 13 E CA 1.122 57.471 56.400 -0.085 0.000 0.804 13 E CB 0.020 29.691 29.700 -0.048 0.000 0.745 13 E HN 0.321 nan 8.360 nan 0.000 0.458 14 A N 1.249 123.959 122.820 -0.183 0.000 1.902 14 A HA -0.118 4.208 4.320 0.010 0.000 0.217 14 A C 2.421 179.847 177.584 -0.264 0.000 1.181 14 A CA 1.063 52.974 52.037 -0.211 0.000 0.623 14 A CB -0.641 18.218 19.000 -0.236 0.000 0.818 14 A HN 0.296 nan 8.150 nan 0.000 0.443 15 L N -0.690 120.298 121.223 -0.393 0.000 2.083 15 L HA -0.187 4.159 4.340 0.010 0.000 0.209 15 L C 2.373 179.128 176.870 -0.191 0.000 1.083 15 L CA 1.751 56.373 54.840 -0.364 0.000 0.752 15 L CB -0.586 41.171 42.059 -0.503 0.000 0.899 15 L HN 0.474 nan 8.230 nan 0.000 0.433 16 D N 0.302 120.610 120.400 -0.153 0.000 2.084 16 D HA -0.165 4.481 4.640 0.010 0.000 0.196 16 D C 2.150 178.406 176.300 -0.073 0.000 0.985 16 D CA 1.403 55.349 54.000 -0.089 0.000 0.826 16 D CB 0.120 40.877 40.800 -0.071 0.000 0.978 16 D HN 0.194 nan 8.370 nan 0.000 0.456 17 A N 0.191 122.963 122.820 -0.080 0.000 2.070 17 A HA 0.102 4.428 4.320 0.010 0.000 0.220 17 A C 2.244 179.793 177.584 -0.058 0.000 1.159 17 A CA 1.681 53.682 52.037 -0.061 0.000 0.656 17 A CB -0.834 18.131 19.000 -0.058 0.000 0.800 17 A HN 0.329 nan 8.150 nan 0.000 0.453 18 A N -1.142 121.633 122.820 -0.075 0.000 2.125 18 A HA 0.338 4.664 4.320 0.010 0.000 0.219 18 A C 2.087 179.647 177.584 -0.039 0.000 1.156 18 A CA 1.623 53.623 52.037 -0.062 0.000 0.671 18 A CB -1.181 17.771 19.000 -0.081 0.000 0.794 18 A HN 1.925 nan 8.150 nan 0.000 0.459 19 G N 0.647 109.426 108.800 -0.035 0.000 2.591 19 G HA2 -0.440 3.525 3.960 0.010 0.000 0.298 19 G HA3 -0.440 3.525 3.960 0.010 0.000 0.298 19 G C 0.585 175.478 174.900 -0.012 0.000 1.195 19 G CA 0.718 45.805 45.100 -0.021 0.000 0.989 19 G HN 0.832 nan 8.290 nan 0.000 0.551 20 D N 1.418 121.815 120.400 -0.006 0.000 2.349 20 D HA 0.062 4.707 4.640 0.010 0.000 0.215 20 D C 0.798 177.098 176.300 0.001 0.000 1.016 20 D CA 0.555 54.555 54.000 0.001 0.000 0.870 20 D CB 0.003 40.804 40.800 0.002 0.000 0.917 20 D HN 0.571 nan 8.370 nan 0.000 0.524 21 K N 0.716 121.112 120.400 -0.007 0.000 2.295 21 K HA 0.166 4.491 4.320 0.010 0.000 0.270 21 K C 0.178 176.771 176.600 -0.012 0.000 1.011 21 K CA -0.905 55.375 56.287 -0.011 0.000 0.953 21 K CB 1.491 33.979 32.500 -0.020 0.000 0.956 21 K HN 0.030 nan 8.250 nan 0.000 0.477 22 L N 2.668 123.881 121.223 -0.018 0.000 2.490 22 L HA 0.025 4.371 4.340 0.010 0.000 0.274 22 L C -0.825 176.007 176.870 -0.063 0.000 1.201 22 L CA 0.289 55.121 54.840 -0.012 0.000 0.869 22 L CB 0.762 42.806 42.059 -0.025 0.000 1.123 22 L HN 0.255 nan 8.230 nan 0.000 0.484 23 V N 5.877 125.787 119.914 -0.006 0.000 2.448 23 V HA 0.477 4.603 4.120 0.010 0.000 0.295 23 V C -0.438 175.633 176.094 -0.038 0.000 1.025 23 V CA -0.717 61.548 62.300 -0.058 0.000 0.859 23 V CB 1.776 33.584 31.823 -0.025 0.000 0.988 23 V HN 0.534 nan 8.190 nan 0.000 0.431 24 V N 5.488 125.261 119.914 -0.236 0.000 2.384 24 V HA 0.510 4.636 4.120 0.010 0.000 0.287 24 V C -0.279 175.816 176.094 0.001 0.000 1.020 24 V CA -0.588 61.547 62.300 -0.273 0.000 0.850 24 V CB 1.871 33.446 31.823 -0.413 0.000 0.987 24 V HN 0.609 nan 8.190 nan 0.000 0.436 25 V N 3.432 123.345 119.914 -0.002 0.000 2.384 25 V HA 0.418 4.544 4.120 0.010 0.000 0.287 25 V C -0.435 175.551 176.094 -0.180 0.000 1.020 25 V CA -0.538 61.746 62.300 -0.026 0.000 0.850 25 V CB 1.879 33.701 31.823 -0.002 0.000 0.987 25 V HN 0.888 nan 8.190 nan 0.000 0.436 26 D N 4.114 124.296 120.400 -0.363 0.000 2.359 26 D HA 0.333 4.979 4.640 0.010 0.000 0.230 26 D C -0.866 175.045 176.300 -0.648 0.000 1.118 26 D CA -0.302 53.264 54.000 -0.723 0.000 0.844 26 D CB 0.678 40.800 40.800 -1.129 0.000 1.059 26 D HN 0.266 nan 8.370 nan 0.000 0.493 27 F N 2.569 122.222 119.950 -0.494 0.000 2.404 27 F HA 0.283 4.815 4.527 0.008 0.000 0.358 27 F C 1.076 176.629 175.800 -0.412 0.000 1.120 27 F CA -0.266 57.519 58.000 -0.357 0.000 1.144 27 F CB 1.074 39.901 39.000 -0.287 0.000 1.133 27 F HN 0.198 nan 8.300 nan 0.000 0.495 28 S N 2.257 117.838 115.700 -0.198 0.000 2.661 28 S HA 0.985 5.461 4.470 0.010 0.000 0.285 28 S C -0.992 173.445 174.600 -0.273 0.000 1.138 28 S CA -0.864 57.170 58.200 -0.277 0.000 0.855 28 S CB 2.087 65.121 63.200 -0.276 0.000 1.136 28 S HN 0.848 nan 8.310 nan 0.000 0.484 29 A N 0.376 122.945 122.820 -0.418 0.000 2.549 29 A HA 0.702 5.028 4.320 0.010 0.000 0.297 29 A C 0.661 177.947 177.584 -0.496 0.000 1.061 29 A CA -0.199 51.520 52.037 -0.531 0.000 0.690 29 A CB 0.901 19.260 19.000 -1.067 0.000 1.287 29 A HN 1.435 nan 8.150 nan 0.000 0.402 30 T N -1.616 112.768 114.554 -0.283 0.000 3.035 30 T HA -0.091 4.265 4.350 0.010 0.000 0.268 30 T C 1.128 175.797 174.700 -0.053 0.000 1.109 30 T CA 1.609 63.639 62.100 -0.116 0.000 1.119 30 T CB -0.384 68.483 68.868 -0.001 0.000 0.900 30 T HN 0.946 nan 8.240 nan 0.000 0.503 31 W N 0.189 121.486 121.300 -0.005 0.000 3.290 31 W HA 0.462 5.127 4.660 0.009 0.000 0.287 31 W C 0.248 176.767 176.519 -0.000 0.000 1.288 31 W CA -1.226 56.117 57.345 -0.002 0.000 1.725 31 W CB -0.967 28.490 29.460 -0.005 0.000 1.103 31 W HN 0.220 nan 8.180 nan 0.000 0.670 32 C N 3.837 122.950 119.300 -0.311 0.000 2.200 32 C HA 0.567 5.033 4.460 0.010 0.000 0.328 32 C C 2.154 177.083 174.990 -0.101 0.000 1.148 32 C CA 0.453 59.306 59.018 -0.275 0.000 1.624 32 C CB -0.350 26.997 27.740 -0.654 0.000 2.167 32 C HN 0.491 nan 8.230 nan 0.000 0.484 33 G N 6.528 115.335 108.800 0.012 0.000 2.491 33 G HA2 -0.142 3.823 3.960 0.010 0.000 0.218 33 G HA3 -0.142 3.823 3.960 0.010 0.000 0.218 33 G C -0.632 174.273 174.900 0.008 0.000 1.180 33 G CA 1.173 46.285 45.100 0.021 0.000 0.774 33 G HN 0.620 nan 8.290 nan 0.000 0.562 34 P HA -0.039 nan 4.420 nan 0.000 0.218 34 P C 1.837 179.150 177.300 0.021 0.000 1.148 34 P CA 0.948 64.068 63.100 0.032 0.000 0.822 34 P CB -0.130 31.598 31.700 0.048 0.000 0.784 35 C N -0.315 118.955 119.300 -0.050 0.000 2.432 35 C HA -0.116 4.350 4.460 0.010 0.000 0.277 35 C C 2.456 177.427 174.990 -0.030 0.000 1.249 35 C CA 0.944 59.913 59.018 -0.082 0.000 1.725 35 C CB -1.359 26.259 27.740 -0.203 0.000 2.028 35 C HN 0.295 nan 8.230 nan 0.000 0.477 36 K N 0.502 120.884 120.400 -0.030 0.000 2.097 36 K HA -0.087 4.239 4.320 0.010 0.000 0.206 36 K C 1.972 178.596 176.600 0.041 0.000 1.049 36 K CA 1.356 57.644 56.287 0.001 0.000 0.933 36 K CB -0.254 32.244 32.500 -0.003 0.000 0.717 36 K HN 0.523 nan 8.250 nan 0.000 0.442 37 M N 0.322 119.951 119.600 0.048 0.000 2.159 37 M HA -0.145 4.341 4.480 0.010 0.000 0.263 37 M C 2.196 178.563 176.300 0.111 0.000 1.063 37 M CA 1.475 56.816 55.300 0.067 0.000 1.110 37 M CB -0.140 32.495 32.600 0.058 0.000 1.374 37 M HN 0.140 nan 8.290 nan 0.000 0.411 38 I N -0.223 120.437 120.570 0.149 0.000 3.793 38 I HA -0.104 4.072 4.170 0.010 0.000 0.315 38 I C 2.138 178.437 176.117 0.303 0.000 1.275 38 I CA 0.298 61.748 61.300 0.250 0.000 1.214 38 I CB -0.086 38.102 38.000 0.313 0.000 1.018 38 I HN 0.204 nan 8.210 nan 0.000 0.439 39 K N 1.684 122.207 120.400 0.204 0.000 2.032 39 K HA -0.137 4.189 4.320 0.010 0.000 0.209 39 K C -0.755 176.000 176.600 0.259 0.000 1.048 39 K CA 1.678 58.093 56.287 0.214 0.000 0.927 39 K CB -0.789 31.777 32.500 0.110 0.000 0.712 39 K HN 0.221 nan 8.250 nan 0.000 0.441 40 P HA -0.156 nan 4.420 nan 0.000 0.215 40 P C 1.044 178.491 177.300 0.245 0.000 1.153 40 P CA 1.048 64.255 63.100 0.177 0.000 0.853 40 P CB -0.074 31.703 31.700 0.128 0.000 0.788 41 F N -0.970 119.067 119.950 0.146 0.000 2.186 41 F HA -0.122 4.410 4.527 0.009 0.000 0.299 41 F C 2.075 177.972 175.800 0.161 0.000 1.090 41 F CA 1.000 59.079 58.000 0.132 0.000 1.307 41 F CB -0.845 38.231 39.000 0.126 0.000 1.019 41 F HN -0.217 nan 8.300 nan 0.000 0.489 42 F N 0.380 120.369 119.950 0.066 0.000 2.102 42 F HA -0.242 4.290 4.527 0.009 0.000 0.298 42 F C 2.906 178.586 175.800 -0.200 0.000 1.105 42 F CA 2.321 60.299 58.000 -0.036 0.000 1.239 42 F CB -0.977 38.133 39.000 0.184 0.000 0.991 42 F HN 0.112 nan 8.300 nan 0.000 0.474 43 H N -0.368 118.661 119.070 -0.069 0.000 2.352 43 H HA -0.159 4.402 4.556 0.010 0.000 0.299 43 H C 2.525 177.653 175.328 -0.333 0.000 1.097 43 H CA 1.812 57.744 56.048 -0.194 0.000 1.311 43 H CB -0.306 29.428 29.762 -0.047 0.000 1.377 43 H HN 0.428 nan 8.280 nan 0.000 0.504 44 S N 0.418 116.006 115.700 -0.188 0.000 2.370 44 S HA -0.140 4.336 4.470 0.010 0.000 0.226 44 S C 2.415 176.737 174.600 -0.463 0.000 1.033 44 S CA 1.313 59.355 58.200 -0.263 0.000 1.011 44 S CB -0.824 62.279 63.200 -0.163 0.000 0.852 44 S HN 0.419 nan 8.310 nan 0.000 0.457 45 L N 2.126 122.942 121.223 -0.679 0.000 2.141 45 L HA -0.052 4.294 4.340 0.010 0.000 0.209 45 L C 3.131 179.447 176.870 -0.922 0.000 1.094 45 L CA 1.271 55.736 54.840 -0.625 0.000 0.763 45 L CB -0.781 40.902 42.059 -0.627 0.000 0.908 45 L HN 0.626 nan 8.230 nan 0.000 0.437 46 S N -1.024 113.826 115.700 -1.416 0.000 2.402 46 S HA -0.153 4.323 4.470 0.010 0.000 0.229 46 S C 1.809 176.070 174.600 -0.566 0.000 1.021 46 S CA 0.795 58.216 58.200 -1.299 0.000 0.974 46 S CB -0.165 62.395 63.200 -1.067 0.000 0.800 46 S HN 0.376 nan 8.310 nan 0.000 0.484 47 E N 1.432 121.335 120.200 -0.496 0.000 2.112 47 E HA 0.004 4.360 4.350 0.010 0.000 0.190 47 E C 2.020 178.468 176.600 -0.253 0.000 0.979 47 E CA 0.759 56.976 56.400 -0.305 0.000 0.814 47 E CB -0.182 29.372 29.700 -0.243 0.000 0.762 47 E HN 0.735 nan 8.360 nan 0.000 0.460 48 K N -0.161 120.049 120.400 -0.316 0.000 2.062 48 K HA -0.090 4.236 4.320 0.010 0.000 0.205 48 K C 0.127 176.445 176.600 -0.469 0.000 1.051 48 K CA 0.763 56.806 56.287 -0.407 0.000 0.941 48 K CB 0.089 32.268 32.500 -0.536 0.000 0.719 48 K HN -0.028 nan 8.250 nan 0.000 0.440 49 Y N 1.555 121.802 120.300 -0.088 0.000 2.907 49 Y HA 0.130 4.686 4.550 0.010 0.000 0.332 49 Y C 0.950 176.889 175.900 0.065 0.000 1.211 49 Y CA -0.604 57.517 58.100 0.036 0.000 1.387 49 Y CB 0.921 39.487 38.460 0.177 0.000 1.396 49 Y HN 0.139 nan 8.280 nan 0.000 0.519 50 S N -0.927 114.821 115.700 0.080 0.000 2.515 50 S HA -0.177 4.299 4.470 0.010 0.000 0.231 50 S C 1.198 175.848 174.600 0.082 0.000 0.987 50 S CA 0.880 59.115 58.200 0.058 0.000 0.936 50 S CB -0.626 62.574 63.200 0.000 0.000 0.766 50 S HN 0.832 nan 8.310 nan 0.000 0.528 51 N N 0.388 119.155 118.700 0.110 0.000 2.461 51 N HA 0.125 4.871 4.740 0.010 0.000 0.188 51 N C -0.238 175.317 175.510 0.076 0.000 1.134 51 N CA -0.077 53.025 53.050 0.088 0.000 0.878 51 N CB 0.164 38.706 38.487 0.091 0.000 0.972 51 N HN 0.220 nan 8.380 nan 0.000 0.456 52 V N 1.105 121.085 119.914 0.111 0.000 2.823 52 V HA 0.393 4.519 4.120 0.010 0.000 0.312 52 V C -0.272 175.802 176.094 -0.033 0.000 1.072 52 V CA -0.934 61.347 62.300 -0.032 0.000 0.937 52 V CB 2.246 33.995 31.823 -0.124 0.000 1.013 52 V HN 0.111 nan 8.190 nan 0.000 0.430 53 I N 3.492 123.953 120.570 -0.182 0.000 2.353 53 I HA 0.450 4.626 4.170 0.010 0.000 0.293 53 I C -1.120 174.814 176.117 -0.306 0.000 0.992 53 I CA -0.079 61.156 61.300 -0.108 0.000 1.268 53 I CB 1.112 39.060 38.000 -0.087 0.000 1.387 53 I HN 0.411 nan 8.210 nan 0.000 0.478 54 F N 6.570 126.470 119.950 -0.083 0.000 2.467 54 F HA 0.581 5.115 4.527 0.011 0.000 0.336 54 F C -0.278 175.546 175.800 0.041 0.000 1.123 54 F CA -0.507 57.444 58.000 -0.082 0.000 0.964 54 F CB 1.316 40.097 39.000 -0.365 0.000 1.136 54 F HN 0.098 nan 8.300 nan 0.000 0.447 55 L N 3.250 124.640 121.223 0.277 0.000 2.354 55 L HA 0.586 4.931 4.340 0.010 0.000 0.269 55 L C -0.541 176.436 176.870 0.179 0.000 1.005 55 L CA -0.910 54.030 54.840 0.167 0.000 0.819 55 L CB 2.175 44.249 42.059 0.025 0.000 1.311 55 L HN 0.450 nan 8.230 nan 0.000 0.423 56 E N 2.086 122.330 120.200 0.075 0.000 2.187 56 E HA 0.508 4.864 4.350 0.010 0.000 0.268 56 E C -1.351 175.161 176.600 -0.146 0.000 0.896 56 E CA -0.565 55.795 56.400 -0.067 0.000 0.766 56 E CB 3.175 32.878 29.700 0.005 0.000 1.142 56 E HN 0.183 nan 8.360 nan 0.000 0.408 57 V N 2.890 122.623 119.914 -0.301 0.000 2.443 57 V HA 0.112 4.237 4.120 0.010 0.000 0.293 57 V C -0.238 175.750 176.094 -0.178 0.000 1.021 57 V CA -0.918 61.220 62.300 -0.270 0.000 0.848 57 V CB 1.825 33.343 31.823 -0.509 0.000 0.998 57 V HN 0.541 nan 8.190 nan 0.000 0.424 58 D N 3.705 124.047 120.400 -0.096 0.000 2.316 58 D HA 0.137 4.782 4.640 0.010 0.000 0.245 58 D C 1.190 177.478 176.300 -0.021 0.000 1.171 58 D CA -0.204 53.755 54.000 -0.069 0.000 0.856 58 D CB 2.159 42.926 40.800 -0.054 0.000 1.090 58 D HN 0.421 nan 8.370 nan 0.000 0.476 59 V N 1.634 121.547 119.914 -0.001 0.000 2.720 59 V HA -0.129 3.996 4.120 0.010 0.000 0.256 59 V C 1.177 177.290 176.094 0.032 0.000 1.082 59 V CA 1.318 63.640 62.300 0.037 0.000 1.101 59 V CB -0.201 31.643 31.823 0.037 0.000 0.693 59 V HN 0.374 nan 8.190 nan 0.000 0.479 60 D N 0.402 120.820 120.400 0.030 0.000 2.323 60 D HA -0.040 4.605 4.640 0.010 0.000 0.209 60 D C 1.593 177.905 176.300 0.021 0.000 0.973 60 D CA 1.092 55.117 54.000 0.042 0.000 0.874 60 D CB 0.049 40.887 40.800 0.063 0.000 0.930 60 D HN 0.510 nan 8.370 nan 0.000 0.521 61 D N -0.526 119.879 120.400 0.008 0.000 2.213 61 D HA -0.013 4.633 4.640 0.010 0.000 0.205 61 D C 0.506 176.805 176.300 -0.001 0.000 0.961 61 D CA 0.538 54.539 54.000 0.002 0.000 0.853 61 D CB 0.276 41.073 40.800 -0.006 0.000 0.967 61 D HN 0.116 nan 8.370 nan 0.000 0.496 62 C N 1.634 120.932 119.300 -0.003 0.000 3.401 62 C HA 0.270 4.735 4.460 0.010 0.000 0.204 62 C C 1.637 176.619 174.990 -0.013 0.000 1.522 62 C CA -0.888 58.121 59.018 -0.014 0.000 1.409 62 C CB -0.148 27.573 27.740 -0.032 0.000 1.967 62 C HN 0.201 nan 8.230 nan 0.000 0.496 63 Q N 1.429 121.225 119.800 -0.008 0.000 2.124 63 Q HA -0.204 4.141 4.340 0.010 0.000 0.202 63 Q C 1.797 177.778 176.000 -0.032 0.000 0.977 63 Q CA 2.143 57.939 55.803 -0.012 0.000 0.850 63 Q CB 0.151 28.887 28.738 -0.003 0.000 0.901 63 Q HN 0.840 nan 8.270 nan 0.000 0.429 64 D N 0.154 120.535 120.400 -0.033 0.000 2.097 64 D HA -0.143 4.503 4.640 0.010 0.000 0.195 64 D C 1.879 178.134 176.300 -0.075 0.000 0.989 64 D CA 1.120 55.095 54.000 -0.042 0.000 0.827 64 D CB -0.724 40.059 40.800 -0.029 0.000 0.966 64 D HN 0.079 nan 8.370 nan 0.000 0.456 65 V N 1.332 121.182 119.914 -0.105 0.000 2.295 65 V HA -0.206 3.920 4.120 0.010 0.000 0.246 65 V C 2.844 178.838 176.094 -0.167 0.000 1.049 65 V CA 1.987 64.163 62.300 -0.206 0.000 1.024 65 V CB -1.101 30.519 31.823 -0.338 0.000 0.648 65 V HN 0.412 nan 8.190 nan 0.000 0.447 66 A N -0.527 122.229 122.820 -0.106 0.000 1.902 66 A HA -0.248 4.078 4.320 0.010 0.000 0.217 66 A C 2.578 180.032 177.584 -0.216 0.000 1.181 66 A CA 2.357 54.262 52.037 -0.220 0.000 0.623 66 A CB -0.802 18.130 19.000 -0.113 0.000 0.818 66 A HN 0.503 nan 8.150 nan 0.000 0.443 67 S N -0.437 115.189 115.700 -0.124 0.000 2.355 67 S HA -0.090 4.386 4.470 0.010 0.000 0.222 67 S C 1.040 175.588 174.600 -0.087 0.000 1.031 67 S CA 0.929 59.073 58.200 -0.093 0.000 0.993 67 S CB -0.357 62.809 63.200 -0.057 0.000 0.859 67 S HN 0.666 nan 8.310 nan 0.000 0.453 71 V N 2.393 122.132 119.914 -0.291 0.000 2.637 71 V HA 0.083 4.209 4.120 0.010 0.000 0.296 71 V C 1.094 177.082 176.094 -0.178 0.000 1.046 71 V CA 0.844 62.940 62.300 -0.340 0.000 1.066 71 V CB 0.963 32.416 31.823 -0.616 0.000 0.968 71 V HN 0.410 nan 8.190 nan 0.000 0.483 72 K N 1.620 121.948 120.400 -0.120 0.000 2.585 72 K HA 0.334 4.660 4.320 0.010 0.000 0.210 72 K C -0.304 176.292 176.600 -0.005 0.000 1.294 72 K CA -0.282 55.976 56.287 -0.048 0.000 1.025 72 K CB 0.439 32.920 32.500 -0.032 0.000 1.076 72 K HN 0.545 nan 8.250 nan 0.000 0.613 73 C N 1.400 120.685 119.300 -0.025 0.000 2.889 73 C HA 0.674 5.140 4.460 0.010 0.000 0.307 73 C C -0.833 174.137 174.990 -0.033 0.000 1.251 73 C CA -0.948 58.078 59.018 0.013 0.000 1.593 73 C CB 1.571 29.323 27.740 0.020 0.000 2.104 73 C HN 0.325 nan 8.230 nan 0.000 0.476 74 M N 3.491 123.079 119.600 -0.020 0.000 2.259 74 M HA 0.419 4.905 4.480 0.010 0.000 0.304 74 M C -2.462 173.765 176.300 -0.122 0.000 1.019 74 M CA -1.894 53.312 55.300 -0.157 0.000 0.922 74 M CB 1.719 34.103 32.600 -0.360 0.000 1.600 74 M HN 0.483 nan 8.290 nan 0.000 0.433 75 P HA 0.323 nan 4.420 nan 0.000 0.274 75 P C -0.728 176.385 177.300 -0.313 0.000 1.246 75 P CA -0.128 62.784 63.100 -0.313 0.000 0.795 75 P CB 0.804 32.254 31.700 -0.417 0.000 1.006 76 T N 1.263 115.565 114.554 -0.420 0.000 2.841 76 T HA 0.535 4.891 4.350 0.010 0.000 0.283 76 T C -0.731 173.597 174.700 -0.620 0.000 1.000 76 T CA -0.043 61.838 62.100 -0.365 0.000 0.977 76 T CB 0.347 69.093 68.868 -0.203 0.000 0.979 76 T HN 0.108 nan 8.240 nan 0.000 0.446 77 F N 2.405 122.147 119.950 -0.347 0.000 2.411 77 F HA 0.476 5.009 4.527 0.009 0.000 0.352 77 F C 0.777 176.378 175.800 -0.331 0.000 1.123 77 F CA -0.819 56.925 58.000 -0.425 0.000 1.044 77 F CB 1.418 40.021 39.000 -0.661 0.000 1.135 77 F HN 0.307 nan 8.300 nan 0.000 0.461 78 Q N 2.844 122.565 119.800 -0.131 0.000 2.348 78 Q HA 0.638 4.983 4.340 0.010 0.000 0.271 78 Q C -1.591 174.129 176.000 -0.467 0.000 1.067 78 Q CA -0.947 54.790 55.803 -0.109 0.000 0.839 78 Q CB 2.858 31.701 28.738 0.175 0.000 1.354 78 Q HN 0.482 nan 8.270 nan 0.000 0.447 79 F N 1.132 120.927 119.950 -0.257 0.000 2.529 79 F HA 0.560 5.092 4.527 0.008 0.000 0.320 79 F C -0.818 174.689 175.800 -0.487 0.000 1.118 79 F CA -0.613 57.280 58.000 -0.179 0.000 0.915 79 F CB 1.184 40.137 39.000 -0.079 0.000 1.161 79 F HN 0.373 nan 8.300 nan 0.000 0.445 80 F N 1.645 121.672 119.950 0.128 0.000 2.576 80 F HA 0.641 5.172 4.527 0.006 0.000 0.313 80 F C -0.463 175.357 175.800 0.032 0.000 1.078 80 F CA -1.088 56.952 58.000 0.067 0.000 0.921 80 F CB 2.346 41.350 39.000 0.006 0.000 1.232 80 F HN 0.154 nan 8.300 nan 0.000 0.459 81 K N 1.790 122.309 120.400 0.198 0.000 2.507 81 K HA 0.334 4.660 4.320 0.010 0.000 0.251 81 K C -0.822 175.836 176.600 0.096 0.000 0.943 81 K CA -1.002 55.351 56.287 0.110 0.000 0.794 81 K CB 2.181 34.720 32.500 0.065 0.000 1.188 81 K HN 0.598 nan 8.250 nan 0.000 0.428 82 K N 0.829 121.265 120.400 0.059 0.000 3.077 82 K HA -0.266 4.060 4.320 0.010 0.000 0.264 82 K C 0.571 177.203 176.600 0.053 0.000 1.008 82 K CA 0.713 57.023 56.287 0.038 0.000 0.740 82 K CB -1.610 30.909 32.500 0.032 0.000 1.273 82 K HN 1.221 nan 8.250 nan 0.000 0.477 83 G N -0.240 108.598 108.800 0.063 0.000 2.184 83 G HA2 -0.344 3.621 3.960 0.010 0.000 0.264 83 G HA3 -0.344 3.621 3.960 0.010 0.000 0.264 83 G C -0.159 174.860 174.900 0.198 0.000 0.975 83 G CA 0.804 45.941 45.100 0.062 0.000 0.642 83 G HN 0.464 nan 8.290 nan 0.000 0.536 84 Q N -0.281 119.665 119.800 0.243 0.000 2.312 84 Q HA 0.500 4.846 4.340 0.010 0.000 0.263 84 Q C -0.236 175.905 176.000 0.236 0.000 0.995 84 Q CA -0.858 55.085 55.803 0.233 0.000 0.853 84 Q CB 2.118 30.927 28.738 0.119 0.000 1.300 84 Q HN 0.279 nan 8.270 nan 0.000 0.448 85 K N 1.659 122.140 120.400 0.135 0.000 2.378 85 K HA 0.108 4.434 4.320 0.010 0.000 0.288 85 K C 0.593 177.116 176.600 -0.128 0.000 1.057 85 K CA -0.027 56.106 56.287 -0.256 0.000 0.971 85 K CB 0.481 32.850 32.500 -0.218 0.000 0.975 85 K HN 0.593 nan 8.250 nan 0.000 0.475 86 V N 0.760 120.591 119.914 -0.138 0.000 3.528 86 V HA 0.479 4.605 4.120 0.010 0.000 0.294 86 V C 0.414 176.491 176.094 -0.029 0.000 1.404 86 V CA 0.290 62.563 62.300 -0.045 0.000 1.065 86 V CB 0.273 32.089 31.823 -0.011 0.000 0.904 86 V HN 0.719 nan 8.190 nan 0.000 0.435 87 G N 0.556 109.359 108.800 0.004 0.000 2.579 87 G HA2 0.635 4.601 3.960 0.010 0.000 0.292 87 G HA3 0.635 4.601 3.960 0.010 0.000 0.292 87 G C -1.646 173.402 174.900 0.246 0.000 1.484 87 G CA -0.047 45.101 45.100 0.080 0.000 0.813 87 G HN 0.714 nan 8.290 nan 0.000 0.515 88 E N -1.143 119.215 120.200 0.263 0.000 2.388 88 E HA 0.721 5.077 4.350 0.010 0.000 0.280 88 E C -1.529 175.285 176.600 0.357 0.000 1.019 88 E CA -1.173 55.401 56.400 0.291 0.000 0.806 88 E CB 2.199 31.962 29.700 0.106 0.000 1.246 88 E HN 1.282 nan 8.360 nan 0.000 0.443 89 F N -0.546 119.577 119.950 0.288 0.000 2.686 89 F HA 0.765 5.297 4.527 0.010 0.000 0.311 89 F C -1.209 174.732 175.800 0.235 0.000 1.128 89 F CA -0.708 57.423 58.000 0.219 0.000 0.946 89 F CB 1.421 40.544 39.000 0.204 0.000 1.336 89 F HN 0.598 nan 8.300 nan 0.000 0.457 90 S N 0.529 116.454 115.700 0.375 0.000 2.621 90 S HA 0.953 5.429 4.470 0.010 0.000 0.302 90 S C -0.195 174.656 174.600 0.419 0.000 1.093 90 S CA -0.320 58.028 58.200 0.247 0.000 1.017 90 S CB 1.080 64.359 63.200 0.132 0.000 1.077 90 S HN 2.605 nan 8.310 nan 0.000 0.517 91 G N -0.162 108.816 108.800 0.296 0.000 2.675 91 G HA2 0.419 4.385 3.960 0.010 0.000 0.686 91 G HA3 0.419 4.385 3.960 0.010 0.000 0.686 91 G C -0.075 175.090 174.900 0.442 0.000 1.215 91 G CA -0.513 44.769 45.100 0.303 0.000 0.777 91 G HN 1.844 nan 8.290 nan 0.000 0.638 92 A N 1.041 124.046 122.820 0.309 0.000 3.118 92 A HA 0.518 4.844 4.320 0.010 0.000 0.256 92 A C 0.678 178.401 177.584 0.231 0.000 1.667 92 A CA 0.164 52.394 52.037 0.321 0.000 1.338 92 A CB -0.351 18.769 19.000 0.201 0.000 1.127 92 A HN 0.977 nan 8.150 nan 0.000 0.634 93 N N 1.103 119.968 118.700 0.275 0.000 2.546 93 N HA 0.174 4.920 4.740 0.010 0.000 0.238 93 N C 0.717 176.262 175.510 0.059 0.000 0.984 93 N CA -0.202 52.915 53.050 0.112 0.000 0.935 93 N CB 0.754 39.272 38.487 0.051 0.000 1.122 93 N HN 0.456 nan 8.380 nan 0.000 0.510 94 K N 1.998 122.359 120.400 -0.065 0.000 2.026 94 K HA -0.163 4.163 4.320 0.010 0.000 0.208 94 K C 1.306 177.872 176.600 -0.058 0.000 1.048 94 K CA 1.151 57.306 56.287 -0.219 0.000 0.929 94 K CB 0.175 32.174 32.500 -0.835 0.000 0.713 94 K HN 0.607 nan 8.250 nan 0.000 0.439 95 E N 1.627 121.771 120.200 -0.093 0.000 2.085 95 E HA -0.247 4.109 4.350 0.010 0.000 0.194 95 E C 2.108 178.687 176.600 -0.035 0.000 0.994 95 E CA 1.351 57.731 56.400 -0.034 0.000 0.801 95 E CB 0.100 29.767 29.700 -0.055 0.000 0.743 95 E HN 0.149 nan 8.360 nan 0.000 0.453 96 K N 0.217 120.549 120.400 -0.114 0.000 2.057 96 K HA -0.192 4.134 4.320 0.010 0.000 0.207 96 K C 2.296 178.786 176.600 -0.183 0.000 1.049 96 K CA 1.136 57.257 56.287 -0.276 0.000 0.931 96 K CB -0.155 32.012 32.500 -0.554 0.000 0.714 96 K HN 0.130 nan 8.250 nan 0.000 0.440 97 L N 1.971 123.235 121.223 0.069 0.000 1.961 97 L HA -0.186 4.159 4.340 0.010 0.000 0.210 97 L C 2.327 179.343 176.870 0.244 0.000 1.072 97 L CA 2.318 57.358 54.840 0.333 0.000 0.749 97 L CB -0.885 41.326 42.059 0.255 0.000 0.889 97 L HN 0.355 nan 8.230 nan 0.000 0.432 98 E N -0.563 119.791 120.200 0.256 0.000 2.153 98 E HA -0.195 4.160 4.350 0.010 0.000 0.194 98 E C 1.944 178.584 176.600 0.067 0.000 0.988 98 E CA 1.154 57.671 56.400 0.195 0.000 0.811 98 E CB -0.251 29.650 29.700 0.336 0.000 0.746 98 E HN 0.567 nan 8.360 nan 0.000 0.466 99 A N 0.558 123.406 122.820 0.046 0.000 1.933 99 A HA -0.147 4.178 4.320 0.010 0.000 0.218 99 A C 2.394 179.932 177.584 -0.076 0.000 1.175 99 A CA 1.888 53.916 52.037 -0.016 0.000 0.628 99 A CB -0.956 18.022 19.000 -0.036 0.000 0.814 99 A HN 0.377 nan 8.150 nan 0.000 0.444 100 T N 0.490 114.984 114.554 -0.101 0.000 2.746 100 T HA -0.113 4.243 4.350 0.010 0.000 0.267 100 T C 1.777 176.337 174.700 -0.232 0.000 1.039 100 T CA 1.503 63.460 62.100 -0.238 0.000 1.142 100 T CB -0.455 68.175 68.868 -0.395 0.000 0.866 100 T HN 0.441 nan 8.240 nan 0.000 0.444 101 I N 1.858 122.368 120.570 -0.099 0.000 2.151 101 I HA -0.270 3.905 4.170 0.010 0.000 0.243 101 I C 2.398 178.398 176.117 -0.194 0.000 1.080 101 I CA 1.084 62.304 61.300 -0.133 0.000 1.339 101 I CB -0.501 37.350 38.000 -0.248 0.000 1.039 101 I HN 0.219 nan 8.210 nan 0.000 0.409 102 N N 0.598 119.197 118.700 -0.168 0.000 2.043 102 N HA -0.237 4.509 4.740 0.010 0.000 0.193 102 N C 1.825 177.289 175.510 -0.076 0.000 1.037 102 N CA 1.263 54.259 53.050 -0.090 0.000 0.851 102 N CB -0.595 37.872 38.487 -0.034 0.000 1.027 102 N HN 0.358 nan 8.380 nan 0.000 0.422 103 E N 0.921 121.062 120.200 -0.098 0.000 2.160 103 E HA -0.109 4.247 4.350 0.010 0.000 0.195 103 E C 1.809 178.356 176.600 -0.089 0.000 0.991 103 E CA 0.789 57.133 56.400 -0.093 0.000 0.810 103 E CB 0.009 29.641 29.700 -0.113 0.000 0.742 103 E HN 0.377 nan 8.360 nan 0.000 0.466 104 L N -0.381 120.775 121.223 -0.111 0.000 2.470 104 L HA 0.120 4.466 4.340 0.010 0.000 0.219 104 L C 1.510 178.352 176.870 -0.048 0.000 1.071 104 L CA -0.163 54.626 54.840 -0.085 0.000 0.850 104 L CB 0.497 42.491 42.059 -0.108 0.000 1.040 104 L HN -0.096 nan 8.230 nan 0.000 0.475 105 V N 0.000 119.882 119.914 -0.053 0.000 2.409 105 V HA 0.000 4.126 4.120 0.010 0.000 0.244 105 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 105 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556