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 3pyv_1_O DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.458 176.600 -0.237 0.000 0.988 11 K CA 0.000 56.100 56.287 -0.311 0.000 0.838 11 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 12 F N -0.804 119.117 119.950 -0.049 0.000 0.658 12 F HA 0.022 4.549 4.527 -0.000 0.000 0.201 12 F C 0.781 176.556 175.800 -0.042 0.000 0.819 12 F CA 0.581 58.546 58.000 -0.058 0.000 2.872 12 F CB -1.851 37.114 39.000 -0.058 0.000 3.835 12 F HN 0.672 nan 8.300 nan 0.000 0.191 13 R N 1.298 121.840 120.500 0.071 0.000 2.190 13 R HA -0.224 4.116 4.340 -0.000 0.000 0.255 13 R C 1.392 177.781 176.300 0.150 0.000 1.143 13 R CA 2.414 58.574 56.100 0.099 0.000 0.965 13 R CB -1.727 28.562 30.300 -0.019 0.000 0.889 13 R HN 0.346 nan 8.270 nan 0.000 0.448 14 V N 1.739 121.716 119.914 0.105 0.000 2.250 14 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 14 V C 2.662 178.798 176.094 0.070 0.000 1.060 14 V CA 2.470 64.813 62.300 0.073 0.000 1.030 14 V CB -0.821 31.033 31.823 0.052 0.000 0.643 14 V HN 0.413 nan 8.190 nan 0.000 0.445 15 R N 0.678 121.227 120.500 0.081 0.000 2.119 15 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 15 R C 2.174 178.480 176.300 0.010 0.000 1.146 15 R CA 1.829 57.936 56.100 0.012 0.000 0.962 15 R CB -0.860 29.410 30.300 -0.050 0.000 0.863 15 R HN 0.640 nan 8.270 nan 0.000 0.442 16 N N 0.899 119.637 118.700 0.063 0.000 2.069 16 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 16 N C 1.908 177.441 175.510 0.037 0.000 1.031 16 N CA 1.054 54.134 53.050 0.051 0.000 0.852 16 N CB -0.287 38.269 38.487 0.114 0.000 1.018 16 N HN 0.279 nan 8.380 nan 0.000 0.423 17 R N 0.696 121.225 120.500 0.047 0.000 2.105 17 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 17 R C 2.117 178.432 176.300 0.026 0.000 1.135 17 R CA 1.014 57.135 56.100 0.034 0.000 0.967 17 R CB -0.001 30.321 30.300 0.037 0.000 0.861 17 R HN 0.161 nan 8.270 nan 0.000 0.442 18 I N 0.972 121.556 120.570 0.023 0.000 2.193 18 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 18 I C 1.948 178.071 176.117 0.010 0.000 1.084 18 I CA 1.415 62.726 61.300 0.019 0.000 1.365 18 I CB -1.296 36.711 38.000 0.012 0.000 1.064 18 I HN 0.120 nan 8.210 nan 0.000 0.410 19 K N 0.574 120.973 120.400 -0.002 0.000 2.127 19 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 19 K C 2.215 178.815 176.600 -0.001 0.000 1.047 19 K CA 1.094 57.375 56.287 -0.009 0.000 0.927 19 K CB -0.243 32.243 32.500 -0.024 0.000 0.716 19 K HN 0.257 nan 8.250 nan 0.000 0.450 20 R N 0.494 120.996 120.500 0.005 0.000 2.105 20 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 20 R C 2.293 178.598 176.300 0.008 0.000 1.135 20 R CA 1.525 57.629 56.100 0.007 0.000 0.967 20 R CB -0.938 29.369 30.300 0.011 0.000 0.861 20 R HN 0.291 nan 8.270 nan 0.000 0.442 21 T N -0.889 113.671 114.554 0.012 0.000 2.699 21 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 21 T C 1.472 176.179 174.700 0.011 0.000 1.036 21 T CA 1.915 64.023 62.100 0.014 0.000 1.147 21 T CB -0.101 68.779 68.868 0.019 0.000 0.862 21 T HN 0.644 nan 8.240 nan 0.000 0.446 22 G N -0.228 108.578 108.800 0.010 0.000 4.077 22 G HA2 0.028 3.988 3.960 -0.000 0.000 0.199 22 G HA3 0.028 3.988 3.960 -0.000 0.000 0.199 22 G C 0.044 174.949 174.900 0.007 0.000 1.302 22 G CA -0.525 44.580 45.100 0.008 0.000 0.918 22 G HN 0.409 nan 8.290 nan 0.000 0.369 23 R N -0.742 119.765 120.500 0.012 0.000 2.680 23 R HA 0.633 4.973 4.340 -0.000 0.000 0.269 23 R C -0.746 175.566 176.300 0.020 0.000 1.026 23 R CA -0.745 55.362 56.100 0.013 0.000 0.889 23 R CB 1.555 31.863 30.300 0.013 0.000 1.241 23 R HN 0.613 nan 8.270 nan 0.000 0.463 24 L N 1.548 122.782 121.223 0.018 0.000 3.453 24 L HA -0.217 4.123 4.340 -0.000 0.000 0.650 24 L C -0.110 176.781 176.870 0.034 0.000 1.276 24 L CA 0.336 55.193 54.840 0.028 0.000 1.063 24 L CB -1.144 40.936 42.059 0.035 0.000 1.664 24 L HN 0.642 nan 8.230 nan 0.000 0.878 25 R N 1.940 122.451 120.500 0.019 0.000 2.390 25 R HA 0.479 4.819 4.340 -0.000 0.000 0.291 25 R C -0.072 176.238 176.300 0.017 0.000 1.070 25 R CA -0.616 55.490 56.100 0.010 0.000 1.014 25 R CB 0.975 31.265 30.300 -0.017 0.000 1.007 25 R HN 0.432 nan 8.270 nan 0.000 0.466 26 L N 4.429 125.661 121.223 0.016 0.000 2.360 26 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 26 L C -0.793 176.038 176.870 -0.065 0.000 1.066 26 L CA -0.207 54.653 54.840 0.032 0.000 0.929 26 L CB 1.307 43.460 42.059 0.157 0.000 1.306 26 L HN 0.710 nan 8.230 nan 0.000 0.434 27 S N 3.135 118.823 115.700 -0.021 0.000 3.065 27 S HA 0.100 4.570 4.470 -0.000 0.000 0.311 27 S C 0.318 174.956 174.600 0.062 0.000 1.204 27 S CA -0.402 57.786 58.200 -0.020 0.000 1.040 27 S CB 0.117 63.318 63.200 0.002 0.000 1.436 27 S HN 0.393 nan 8.310 nan 0.000 0.532 28 V N 5.551 125.476 119.914 0.019 0.000 2.359 28 V HA 0.109 4.229 4.120 -0.000 0.000 0.248 28 V C 0.096 176.386 176.094 0.328 0.000 1.091 28 V CA -0.168 62.224 62.300 0.153 0.000 1.103 28 V CB -1.233 30.664 31.823 0.124 0.000 1.176 28 V HN 0.696 nan 8.190 nan 0.000 0.488 29 F N 6.220 126.280 119.950 0.182 0.000 2.382 29 F HA 0.690 5.217 4.527 -0.000 0.000 0.331 29 F C 0.508 176.361 175.800 0.088 0.000 1.121 29 F CA -0.638 57.487 58.000 0.209 0.000 1.183 29 F CB 0.801 39.829 39.000 0.047 0.000 1.207 29 F HN 0.557 nan 8.300 nan 0.000 0.555 30 R N 3.443 123.322 120.500 -1.036 0.000 2.512 30 R HA 0.403 4.743 4.340 -0.000 0.000 0.291 30 R C -1.640 174.112 176.300 -0.913 0.000 1.097 30 R CA -0.647 54.965 56.100 -0.814 0.000 0.940 30 R CB 0.896 30.770 30.300 -0.709 0.000 1.198 30 R HN 0.544 nan 8.270 nan 0.000 0.429 31 S N 2.659 118.090 115.700 -0.448 0.000 2.672 31 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 31 S C 0.986 175.551 174.600 -0.059 0.000 1.207 31 S CA -0.925 57.163 58.200 -0.188 0.000 1.002 31 S CB 0.562 63.802 63.200 0.067 0.000 0.998 31 S HN 0.684 nan 8.310 nan 0.000 0.542 32 L N 1.886 123.102 121.223 -0.012 0.000 2.191 32 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 32 L C 1.920 178.817 176.870 0.045 0.000 1.103 32 L CA 1.028 55.869 54.840 0.002 0.000 0.769 32 L CB -0.205 41.863 42.059 0.015 0.000 0.908 32 L HN 0.531 nan 8.230 nan 0.000 0.438 33 K N -2.091 118.399 120.400 0.150 0.000 2.373 33 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 33 K C 0.300 176.933 176.600 0.055 0.000 1.054 33 K CA 0.228 56.597 56.287 0.135 0.000 1.065 33 K CB 0.576 33.199 32.500 0.206 0.000 0.886 33 K HN 0.331 nan 8.250 nan 0.000 0.546 34 H N -0.832 118.262 119.070 0.041 0.000 2.927 34 H HA 0.474 5.030 4.556 -0.000 0.000 0.316 34 H C -0.935 174.434 175.328 0.068 0.000 1.403 34 H CA -1.092 55.013 56.048 0.096 0.000 1.288 34 H CB 2.355 32.327 29.762 0.349 0.000 1.944 34 H HN -0.163 nan 8.280 nan 0.000 0.629 35 I N 1.623 122.365 120.570 0.286 0.000 2.537 35 I HA 0.096 4.266 4.170 -0.000 0.000 0.258 35 I C -1.741 174.543 176.117 0.278 0.000 1.317 35 I CA -0.167 61.251 61.300 0.197 0.000 1.123 35 I CB -0.301 37.715 38.000 0.026 0.000 1.459 35 I HN 0.288 nan 8.210 nan 0.000 0.473 36 Y N 4.645 125.039 120.300 0.156 0.000 2.344 36 Y HA 0.868 5.418 4.550 0.000 0.000 0.330 36 Y C 0.801 176.793 175.900 0.154 0.000 1.330 36 Y CA -1.080 57.125 58.100 0.176 0.000 1.479 36 Y CB 0.828 39.435 38.460 0.245 0.000 1.428 36 Y HN 0.623 nan 8.280 nan 0.000 0.544 37 A N 0.665 123.670 122.820 0.308 0.000 2.508 37 A HA 0.393 4.713 4.320 -0.000 0.000 0.297 37 A C -1.284 176.391 177.584 0.152 0.000 1.036 37 A CA -0.925 51.237 52.037 0.209 0.000 0.957 37 A CB 0.279 19.382 19.000 0.172 0.000 1.428 37 A HN 0.687 nan 8.150 nan 0.000 0.393 38 Q N 1.170 121.046 119.800 0.126 0.000 2.214 38 Q HA 0.652 4.992 4.340 -0.000 0.000 0.251 38 Q C -0.673 175.366 176.000 0.065 0.000 0.936 38 Q CA -0.461 55.392 55.803 0.083 0.000 0.894 38 Q CB 2.288 31.060 28.738 0.058 0.000 1.252 38 Q HN 0.691 nan 8.270 nan 0.000 0.448 39 I N 3.202 123.804 120.570 0.053 0.000 2.460 39 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 39 I C -0.696 175.438 176.117 0.029 0.000 1.057 39 I CA -0.354 60.973 61.300 0.046 0.000 1.179 39 I CB 0.588 38.619 38.000 0.052 0.000 1.329 39 I HN 0.397 nan 8.210 nan 0.000 0.478 40 I N 3.644 124.224 120.570 0.017 0.000 2.325 40 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 40 I C -0.010 176.108 176.117 0.002 0.000 1.019 40 I CA -0.431 60.871 61.300 0.004 0.000 1.302 40 I CB 0.793 38.786 38.000 -0.011 0.000 1.401 40 I HN 0.403 nan 8.210 nan 0.000 0.485 41 D N 5.949 126.350 120.400 0.003 0.000 2.393 41 D HA 0.183 4.823 4.640 -0.000 0.000 0.232 41 D C -0.115 176.181 176.300 -0.007 0.000 1.192 41 D CA -0.166 53.834 54.000 0.001 0.000 0.882 41 D CB 0.552 41.355 40.800 0.004 0.000 1.038 41 D HN 0.421 nan 8.370 nan 0.000 0.499 42 D N 1.679 122.072 120.400 -0.012 0.000 2.346 42 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 42 D C 0.360 176.652 176.300 -0.015 0.000 1.308 42 D CA 0.079 54.067 54.000 -0.019 0.000 0.987 42 D CB 0.257 41.042 40.800 -0.025 0.000 1.114 42 D HN 0.481 nan 8.370 nan 0.000 0.529 43 E N -0.495 119.695 120.200 -0.017 0.000 2.553 43 E HA -0.300 4.050 4.350 -0.000 0.000 0.264 43 E C -0.184 176.409 176.600 -0.011 0.000 1.068 43 E CA 0.786 57.179 56.400 -0.013 0.000 0.774 43 E CB -0.789 28.905 29.700 -0.009 0.000 1.349 43 E HN 0.666 nan 8.360 nan 0.000 0.404 44 K N -3.920 116.472 120.400 -0.014 0.000 1.264 44 K HA 0.012 4.332 4.320 -0.000 0.000 0.080 44 K C 0.714 177.305 176.600 -0.015 0.000 2.346 44 K CA 0.187 56.467 56.287 -0.012 0.000 1.000 44 K CB -0.582 31.913 32.500 -0.008 0.000 2.597 44 K HN 0.677 nan 8.250 nan 0.000 0.336 45 G N 1.838 110.627 108.800 -0.019 0.000 2.289 45 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.280 45 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.280 45 G C -0.334 174.555 174.900 -0.018 0.000 1.089 45 G CA 0.186 45.273 45.100 -0.023 0.000 0.939 45 G HN 0.257 nan 8.290 nan 0.000 0.499 46 V N -0.278 119.628 119.914 -0.013 0.000 2.876 46 V HA 0.775 4.895 4.120 -0.000 0.000 0.312 46 V C 0.462 176.554 176.094 -0.004 0.000 1.085 46 V CA -0.431 61.864 62.300 -0.008 0.000 0.945 46 V CB 2.280 34.100 31.823 -0.004 0.000 1.017 46 V HN 0.428 nan 8.190 nan 0.000 0.428 47 T N 3.776 118.331 114.554 0.000 0.000 2.902 47 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 47 T C 0.433 175.141 174.700 0.013 0.000 1.009 47 T CA -0.312 61.793 62.100 0.008 0.000 1.051 47 T CB 1.866 70.742 68.868 0.013 0.000 0.999 47 T HN 0.325 nan 8.240 nan 0.000 0.474 48 L N 2.377 123.611 121.223 0.019 0.000 2.286 48 L HA 0.363 4.703 4.340 -0.000 0.000 0.203 48 L C 0.392 177.276 176.870 0.024 0.000 1.068 48 L CA 0.988 55.840 54.840 0.019 0.000 0.811 48 L CB 0.117 42.188 42.059 0.021 0.000 0.989 48 L HN 0.452 nan 8.230 nan 0.000 0.467 49 V N -1.615 118.317 119.914 0.031 0.000 3.102 49 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 49 V C -0.523 175.598 176.094 0.045 0.000 1.135 49 V CA -0.437 61.884 62.300 0.035 0.000 1.022 49 V CB 1.959 33.804 31.823 0.037 0.000 1.056 49 V HN 0.186 nan 8.190 nan 0.000 0.436 50 S N 0.132 115.860 115.700 0.047 0.000 2.539 50 S HA 0.470 4.940 4.470 -0.000 0.000 0.185 50 S C -0.101 174.533 174.600 0.057 0.000 1.181 50 S CA 0.186 58.423 58.200 0.061 0.000 1.216 50 S CB 0.787 64.021 63.200 0.057 0.000 1.476 50 S HN 1.268 nan 8.310 nan 0.000 0.395 51 A N 1.566 124.420 122.820 0.056 0.000 2.981 51 A HA 0.601 4.921 4.320 -0.000 0.000 0.280 51 A C 1.120 178.724 177.584 0.033 0.000 1.743 51 A CA -0.301 51.758 52.037 0.038 0.000 1.430 51 A CB -0.632 18.391 19.000 0.039 0.000 1.085 51 A HN 0.568 nan 8.150 nan 0.000 0.597 52 S N 0.619 116.320 115.700 0.001 0.000 2.172 52 S HA 0.141 4.611 4.470 -0.000 0.000 0.183 52 S C 1.398 175.917 174.600 -0.135 0.000 1.393 52 S CA 0.984 59.133 58.200 -0.084 0.000 2.441 52 S CB -0.143 62.926 63.200 -0.219 0.000 0.372 52 S HN 1.122 nan 8.310 nan 0.000 0.349 53 S N -2.045 113.515 115.700 -0.234 0.000 7.065 53 S HA 0.070 4.540 4.470 -0.000 0.000 0.081 53 S C 0.826 175.301 174.600 -0.207 0.000 1.518 53 S CA 0.076 58.172 58.200 -0.174 0.000 0.926 53 S CB -1.224 61.897 63.200 -0.131 0.000 1.180 53 S HN 0.229 nan 8.310 nan 0.000 0.546 54 L N 2.535 123.590 121.223 -0.280 0.000 2.042 54 L HA 0.177 4.517 4.340 -0.000 0.000 0.210 54 L C 2.003 178.758 176.870 -0.192 0.000 1.076 54 L CA 2.561 57.157 54.840 -0.407 0.000 0.749 54 L CB -1.598 39.784 42.059 -1.128 0.000 0.893 54 L HN 0.684 nan 8.230 nan 0.000 0.432 55 A N -1.446 121.353 122.820 -0.035 0.000 3.019 55 A HA 0.265 4.585 4.320 -0.000 0.000 0.262 55 A C 1.118 178.641 177.584 -0.101 0.000 1.509 55 A CA 0.117 52.158 52.037 0.006 0.000 1.159 55 A CB -0.321 18.718 19.000 0.064 0.000 1.042 55 A HN 0.403 nan 8.150 nan 0.000 0.641 56 L N -2.100 119.062 121.223 -0.101 0.000 2.437 56 L HA 0.495 4.835 4.340 -0.000 0.000 0.188 56 L C 0.999 177.838 176.870 -0.052 0.000 1.123 56 L CA 1.471 56.265 54.840 -0.076 0.000 0.981 56 L CB 0.129 42.131 42.059 -0.094 0.000 1.935 56 L HN 0.256 nan 8.230 nan 0.000 0.494 57 K N -1.770 118.592 120.400 -0.063 0.000 2.469 57 K HA 0.158 4.478 4.320 -0.000 0.000 0.143 57 K C -0.732 175.834 176.600 -0.057 0.000 2.062 57 K CA -0.008 56.249 56.287 -0.048 0.000 1.292 57 K CB 0.007 32.485 32.500 -0.037 0.000 2.267 57 K HN 0.131 nan 8.250 nan 0.000 0.535 58 L N 3.628 124.807 121.223 -0.073 0.000 2.439 58 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 58 L C 0.977 177.797 176.870 -0.085 0.000 1.129 58 L CA -0.094 54.703 54.840 -0.071 0.000 0.803 58 L CB 1.002 43.020 42.059 -0.067 0.000 1.161 58 L HN 0.239 nan 8.230 nan 0.000 0.462 59 K N 0.870 121.229 120.400 -0.069 0.000 2.051 59 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 59 K C 0.343 176.893 176.600 -0.084 0.000 0.966 59 K CA 0.563 56.810 56.287 -0.066 0.000 1.004 59 K CB -0.644 31.826 32.500 -0.050 0.000 1.081 59 K HN 0.684 nan 8.250 nan 0.000 0.574 60 G N 0.038 108.795 108.800 -0.071 0.000 3.919 60 G HA2 0.136 4.096 3.960 -0.000 0.000 0.284 60 G HA3 0.136 4.096 3.960 -0.000 0.000 0.284 60 G C -1.166 173.700 174.900 -0.057 0.000 2.841 60 G CA -0.485 44.570 45.100 -0.074 0.000 0.605 60 G HN 0.639 nan 8.290 nan 0.000 0.337 61 N N 0.873 119.537 118.700 -0.059 0.000 1.938 61 N HA 0.033 4.773 4.740 -0.000 0.000 0.225 61 N C 1.221 176.700 175.510 -0.052 0.000 1.400 61 N CA 0.241 53.262 53.050 -0.049 0.000 0.772 61 N CB 0.194 38.656 38.487 -0.042 0.000 1.124 61 N HN 0.400 nan 8.380 nan 0.000 0.513 62 K N -0.955 119.408 120.400 -0.062 0.000 10.760 62 K HA -0.266 4.054 4.320 -0.000 0.000 0.502 62 K C 1.216 177.777 176.600 -0.065 0.000 0.464 62 K CA 2.877 59.126 56.287 -0.064 0.000 1.813 62 K CB -1.763 30.702 32.500 -0.058 0.000 0.791 62 K HN 0.223 nan 8.250 nan 0.000 1.215 63 T N 0.836 115.351 114.554 -0.066 0.000 2.652 63 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 63 T C 1.567 176.228 174.700 -0.065 0.000 1.039 63 T CA 1.931 63.985 62.100 -0.076 0.000 1.153 63 T CB -0.352 68.467 68.868 -0.082 0.000 0.863 63 T HN 0.323 nan 8.240 nan 0.000 0.428 64 E N 0.723 120.890 120.200 -0.056 0.000 2.204 64 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 64 E C 2.250 178.822 176.600 -0.046 0.000 0.990 64 E CA 0.276 56.647 56.400 -0.048 0.000 0.821 64 E CB -0.708 28.967 29.700 -0.041 0.000 0.750 64 E HN 0.318 nan 8.360 nan 0.000 0.477 65 V N 0.637 120.520 119.914 -0.052 0.000 2.283 65 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 65 V C 2.166 178.232 176.094 -0.046 0.000 1.039 65 V CA 1.696 63.963 62.300 -0.054 0.000 1.016 65 V CB -0.842 30.940 31.823 -0.068 0.000 0.650 65 V HN 0.358 nan 8.190 nan 0.000 0.449 66 A N -0.075 122.717 122.820 -0.047 0.000 1.859 66 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 66 A C 2.341 179.910 177.584 -0.025 0.000 1.209 66 A CA 2.424 54.441 52.037 -0.034 0.000 0.639 66 A CB -0.755 18.216 19.000 -0.048 0.000 0.835 66 A HN 0.464 nan 8.150 nan 0.000 0.450 67 R N -0.810 119.667 120.500 -0.038 0.000 2.119 67 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 67 R C 2.575 178.863 176.300 -0.020 0.000 1.146 67 R CA 2.105 58.186 56.100 -0.031 0.000 0.962 67 R CB -0.378 29.898 30.300 -0.040 0.000 0.863 67 R HN 0.756 nan 8.270 nan 0.000 0.442 68 Q N -0.398 119.387 119.800 -0.024 0.000 2.084 68 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 68 Q C 2.161 178.154 176.000 -0.012 0.000 0.978 68 Q CA 1.576 57.367 55.803 -0.020 0.000 0.844 68 Q CB -0.177 28.544 28.738 -0.027 0.000 0.898 68 Q HN 0.259 nan 8.270 nan 0.000 0.426 69 V N 0.432 120.339 119.914 -0.012 0.000 2.913 69 V HA -0.077 4.043 4.120 -0.000 0.000 0.260 69 V C 1.729 177.836 176.094 0.022 0.000 1.098 69 V CA 1.933 64.234 62.300 0.001 0.000 1.121 69 V CB -0.662 31.161 31.823 0.001 0.000 0.714 69 V HN 0.422 nan 8.190 nan 0.000 0.487 70 G N 0.712 109.524 108.800 0.020 0.000 2.453 70 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 70 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 70 G C 1.632 176.548 174.900 0.028 0.000 1.201 70 G CA 0.769 45.889 45.100 0.033 0.000 0.784 70 G HN 0.538 nan 8.290 nan 0.000 0.545 71 R N 0.861 121.369 120.500 0.013 0.000 2.293 71 R HA 0.137 4.477 4.340 -0.000 0.000 0.219 71 R C 2.791 179.099 176.300 0.013 0.000 1.091 71 R CA 0.542 56.649 56.100 0.011 0.000 1.004 71 R CB -0.277 30.024 30.300 0.002 0.000 0.865 71 R HN 0.368 nan 8.270 nan 0.000 0.469 72 A N 1.907 124.736 122.820 0.014 0.000 1.837 72 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 72 A C 2.123 179.722 177.584 0.025 0.000 1.210 72 A CA 1.229 53.276 52.037 0.015 0.000 0.632 72 A CB -0.781 18.228 19.000 0.015 0.000 0.843 72 A HN 0.206 nan 8.150 nan 0.000 0.448 73 L N -0.904 120.342 121.223 0.038 0.000 2.042 73 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 73 L C 3.140 180.033 176.870 0.039 0.000 1.076 73 L CA 1.103 55.971 54.840 0.046 0.000 0.749 73 L CB -0.762 41.337 42.059 0.067 0.000 0.893 73 L HN 0.546 nan 8.230 nan 0.000 0.432 74 A N 0.287 123.129 122.820 0.036 0.000 1.852 74 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 74 A C 2.129 179.726 177.584 0.022 0.000 1.215 74 A CA 2.213 54.268 52.037 0.029 0.000 0.641 74 A CB -0.757 18.256 19.000 0.023 0.000 0.838 74 A HN 0.473 nan 8.150 nan 0.000 0.450 75 E N -0.402 119.809 120.200 0.017 0.000 2.118 75 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 75 E C 2.088 178.697 176.600 0.015 0.000 0.992 75 E CA 1.427 57.835 56.400 0.013 0.000 0.804 75 E CB -0.201 29.504 29.700 0.009 0.000 0.741 75 E HN 0.610 nan 8.360 nan 0.000 0.458 76 K N 0.307 120.717 120.400 0.018 0.000 2.211 76 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 76 K C 2.021 178.633 176.600 0.021 0.000 1.050 76 K CA 0.895 57.194 56.287 0.019 0.000 0.945 76 K CB 0.007 32.520 32.500 0.022 0.000 0.732 76 K HN 0.040 nan 8.250 nan 0.000 0.451 77 A N 1.686 124.520 122.820 0.024 0.000 1.831 77 A HA -0.039 4.281 4.320 -0.000 0.000 0.213 77 A C 2.105 179.701 177.584 0.021 0.000 1.223 77 A CA 0.655 52.707 52.037 0.025 0.000 0.604 77 A CB -0.795 18.225 19.000 0.032 0.000 0.878 77 A HN 0.106 nan 8.150 nan 0.000 0.450 78 L N -0.152 121.083 121.223 0.019 0.000 2.103 78 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 78 L C 2.746 179.624 176.870 0.013 0.000 1.080 78 L CA 1.218 56.067 54.840 0.016 0.000 0.764 78 L CB -0.623 41.445 42.059 0.014 0.000 0.890 78 L HN 0.457 nan 8.230 nan 0.000 0.435 79 A N -0.812 122.016 122.820 0.012 0.000 2.248 79 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 79 A C 1.970 179.560 177.584 0.011 0.000 1.174 79 A CA 1.038 53.082 52.037 0.010 0.000 0.750 79 A CB -0.339 18.667 19.000 0.010 0.000 0.780 79 A HN 0.486 nan 8.150 nan 0.000 0.478 80 L N -4.079 117.151 121.223 0.013 0.000 2.641 80 L HA 0.410 4.750 4.340 -0.000 0.000 0.207 80 L C 1.793 178.670 176.870 0.012 0.000 1.049 80 L CA 0.716 55.564 54.840 0.012 0.000 0.866 80 L CB -0.002 42.066 42.059 0.014 0.000 1.264 80 L HN 0.391 nan 8.230 nan 0.000 0.483 81 G N -0.205 108.603 108.800 0.014 0.000 3.609 81 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.219 81 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.219 81 G C 0.404 175.314 174.900 0.017 0.000 0.951 81 G CA -0.460 44.649 45.100 0.014 0.000 0.867 81 G HN -0.027 nan 8.290 nan 0.000 0.478 82 I N 0.801 121.383 120.570 0.020 0.000 3.224 82 I HA 0.081 4.251 4.170 -0.000 0.000 0.306 82 I C 1.191 177.323 176.117 0.025 0.000 1.231 82 I CA 1.361 62.675 61.300 0.024 0.000 1.421 82 I CB 0.218 38.236 38.000 0.030 0.000 1.315 82 I HN 0.268 nan 8.210 nan 0.000 0.581 83 K N 1.284 121.701 120.400 0.028 0.000 2.353 83 K HA 0.002 4.322 4.320 -0.000 0.000 0.168 83 K C 0.079 176.698 176.600 0.032 0.000 1.921 83 K CA -0.183 56.120 56.287 0.027 0.000 1.081 83 K CB 0.391 32.904 32.500 0.021 0.000 1.821 83 K HN 0.566 nan 8.250 nan 0.000 0.527 84 Q N 2.393 122.215 119.800 0.035 0.000 2.325 84 Q HA 0.088 4.428 4.340 -0.000 0.000 0.256 84 Q C 0.703 176.739 176.000 0.059 0.000 1.142 84 Q CA 0.180 56.008 55.803 0.041 0.000 0.902 84 Q CB 0.721 29.481 28.738 0.036 0.000 1.350 84 Q HN -0.017 nan 8.270 nan 0.000 0.449 85 V N 3.166 123.117 119.914 0.062 0.000 3.244 85 V HA -0.223 3.897 4.120 -0.000 0.000 0.273 85 V C 1.006 177.186 176.094 0.143 0.000 1.180 85 V CA 0.958 63.310 62.300 0.087 0.000 1.182 85 V CB -2.018 29.837 31.823 0.054 0.000 0.796 85 V HN 0.862 nan 8.190 nan 0.000 0.543 86 A N 0.647 123.537 122.820 0.117 0.000 2.547 86 A HA 0.026 4.346 4.320 -0.000 0.000 0.269 86 A C -0.315 177.382 177.584 0.189 0.000 1.041 86 A CA 0.537 52.651 52.037 0.128 0.000 0.855 86 A CB -0.839 18.206 19.000 0.075 0.000 0.934 86 A HN 0.460 nan 8.150 nan 0.000 0.521 87 F N 3.650 123.626 119.950 0.044 0.000 2.403 87 F HA 0.297 4.824 4.527 -0.000 0.000 0.355 87 F C 0.185 176.030 175.800 0.075 0.000 1.119 87 F CA -1.297 56.744 58.000 0.068 0.000 1.007 87 F CB 1.240 40.289 39.000 0.082 0.000 1.194 87 F HN 0.596 nan 8.300 nan 0.000 0.443 88 D N 6.234 126.345 120.400 -0.482 0.000 2.482 88 D HA -0.058 4.582 4.640 -0.000 0.000 0.244 88 D C 0.827 176.672 176.300 -0.758 0.000 1.242 88 D CA 0.064 53.798 54.000 -0.444 0.000 1.097 88 D CB 0.117 40.765 40.800 -0.253 0.000 1.109 88 D HN 0.625 nan 8.370 nan 0.000 0.510 89 R N 2.787 122.983 120.500 -0.508 0.000 5.010 89 R HA 0.049 4.389 4.340 -0.000 0.000 0.175 89 R C 0.786 177.086 176.300 -0.000 0.000 2.216 89 R CA -0.124 55.960 56.100 -0.026 0.000 1.778 89 R CB -0.927 29.616 30.300 0.405 0.000 1.310 89 R HN 0.394 nan 8.270 nan 0.000 0.814 90 G N 2.130 110.861 108.800 -0.115 0.000 2.883 90 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.309 90 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.309 90 G C -1.412 173.279 174.900 -0.349 0.000 1.278 90 G CA -0.850 44.126 45.100 -0.206 0.000 1.103 90 G HN 0.293 nan 8.290 nan 0.000 0.676 91 P HA -0.130 nan 4.420 nan 0.000 0.220 91 P C -0.229 176.884 177.300 -0.312 0.000 1.144 91 P CA 1.188 64.047 63.100 -0.401 0.000 0.808 91 P CB -0.215 31.220 31.700 -0.442 0.000 0.763 92 Y N -0.211 120.124 120.300 0.059 0.000 2.327 92 Y HA 0.231 4.781 4.550 0.000 0.000 0.336 92 Y C 1.093 177.059 175.900 0.110 0.000 1.035 92 Y CA -1.894 56.244 58.100 0.063 0.000 1.165 92 Y CB 0.006 38.492 38.460 0.042 0.000 1.181 92 Y HN -0.157 nan 8.280 nan 0.000 0.494 93 K N 2.922 123.457 120.400 0.225 0.000 2.402 93 K HA 0.049 4.369 4.320 -0.000 0.000 0.285 93 K C -0.723 176.068 176.600 0.318 0.000 1.054 93 K CA -0.470 55.953 56.287 0.227 0.000 1.001 93 K CB 0.122 32.712 32.500 0.149 0.000 0.946 93 K HN 0.774 nan 8.250 nan 0.000 0.473 94 Y N 3.555 123.996 120.300 0.235 0.000 2.916 94 Y HA -0.265 4.285 4.550 0.000 0.000 0.344 94 Y C 0.679 176.716 175.900 0.228 0.000 1.282 94 Y CA 1.717 59.962 58.100 0.242 0.000 1.604 94 Y CB 0.214 38.807 38.460 0.222 0.000 1.207 94 Y HN 1.076 nan 8.280 nan 0.000 0.561 95 H N 2.301 121.247 119.070 -0.207 0.000 1.947 95 H HA 0.193 4.749 4.556 -0.000 0.000 0.128 95 H C 0.734 175.944 175.328 -0.197 0.000 0.904 95 H CA 0.600 56.575 56.048 -0.122 0.000 0.522 95 H CB -0.212 29.560 29.762 0.017 0.000 0.446 95 H HN 0.666 nan 8.280 nan 0.000 0.300 96 G N 0.394 108.939 108.800 -0.424 0.000 2.573 96 G HA2 0.164 4.124 3.960 -0.000 0.000 0.178 96 G HA3 0.164 4.124 3.960 -0.000 0.000 0.178 96 G C 0.865 175.611 174.900 -0.256 0.000 1.706 96 G CA 0.060 44.889 45.100 -0.450 0.000 0.760 96 G HN 0.129 nan 8.290 nan 0.000 0.778 97 R N 0.559 120.970 120.500 -0.147 0.000 2.062 97 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 97 R C 2.727 178.969 176.300 -0.097 0.000 1.136 97 R CA 1.899 57.927 56.100 -0.120 0.000 0.948 97 R CB -0.884 29.347 30.300 -0.116 0.000 0.845 97 R HN 0.355 nan 8.270 nan 0.000 0.430 98 V N 0.709 120.585 119.914 -0.064 0.000 2.282 98 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 98 V C 2.393 178.480 176.094 -0.013 0.000 1.057 98 V CA 2.192 64.535 62.300 0.071 0.000 1.032 98 V CB -0.826 31.122 31.823 0.207 0.000 0.645 98 V HN 0.292 nan 8.190 nan 0.000 0.447 99 K N 1.519 121.720 120.400 -0.332 0.000 1.969 99 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 99 K C 2.328 178.701 176.600 -0.377 0.000 1.048 99 K CA 2.147 57.968 56.287 -0.777 0.000 0.948 99 K CB -0.875 31.038 32.500 -0.979 0.000 0.726 99 K HN 0.462 nan 8.250 nan 0.000 0.442 100 A N 2.076 124.739 122.820 -0.263 0.000 1.954 100 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 100 A C 2.119 179.653 177.584 -0.084 0.000 1.199 100 A CA 1.890 53.838 52.037 -0.149 0.000 0.657 100 A CB -1.019 17.907 19.000 -0.124 0.000 0.823 100 A HN 0.507 nan 8.150 nan 0.000 0.463 101 L N -0.343 120.853 121.223 -0.045 0.000 1.941 101 L HA -0.243 4.097 4.340 -0.000 0.000 0.224 101 L C 2.789 179.691 176.870 0.052 0.000 1.081 101 L CA 2.944 57.809 54.840 0.042 0.000 0.784 101 L CB -1.657 40.485 42.059 0.139 0.000 0.894 101 L HN 0.450 nan 8.230 nan 0.000 0.436 102 A N -0.999 121.849 122.820 0.048 0.000 2.024 102 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 102 A C 2.222 179.768 177.584 -0.063 0.000 1.164 102 A CA 1.787 53.797 52.037 -0.046 0.000 0.643 102 A CB -0.634 18.036 19.000 -0.550 0.000 0.806 102 A HN 0.690 nan 8.150 nan 0.000 0.451 103 E N -0.753 119.403 120.200 -0.073 0.000 2.110 103 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 103 E C 2.053 178.636 176.600 -0.029 0.000 0.988 103 E CA 0.940 57.309 56.400 -0.051 0.000 0.804 103 E CB -0.315 29.343 29.700 -0.070 0.000 0.745 103 E HN 0.562 nan 8.360 nan 0.000 0.458 104 G N 0.353 109.140 108.800 -0.022 0.000 2.403 104 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 104 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 104 G C 1.606 176.508 174.900 0.004 0.000 1.154 104 G CA 0.581 45.675 45.100 -0.010 0.000 0.784 104 G HN 0.363 nan 8.290 nan 0.000 0.538 105 A N 0.473 123.303 122.820 0.017 0.000 2.076 105 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 105 A C 2.388 179.985 177.584 0.021 0.000 1.160 105 A CA 1.576 53.633 52.037 0.033 0.000 0.653 105 A CB -0.290 18.750 19.000 0.066 0.000 0.801 105 A HN 0.378 nan 8.150 nan 0.000 0.455 106 R N -0.904 119.599 120.500 0.006 0.000 2.112 106 R HA 0.004 4.344 4.340 -0.000 0.000 0.216 106 R C 1.641 177.941 176.300 0.000 0.000 1.080 106 R CA 0.701 56.801 56.100 0.000 0.000 0.996 106 R CB -0.116 30.177 30.300 -0.011 0.000 0.902 106 R HN 0.367 nan 8.270 nan 0.000 0.449 107 E N 0.230 120.428 120.200 -0.003 0.000 2.284 107 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 107 E C 0.841 177.441 176.600 -0.000 0.000 1.008 107 E CA 1.241 57.638 56.400 -0.004 0.000 0.829 107 E CB -0.067 29.629 29.700 -0.007 0.000 0.744 107 E HN 0.449 nan 8.360 nan 0.000 0.491 108 G N 0.000 108.802 108.800 0.004 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.103 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925