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 2wgm_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.920 123.340 120.400 0.033 0.000 2.340 2 D HA 0.362 5.001 4.640 -0.001 0.000 0.251 2 D C 0.715 177.069 176.300 0.090 0.000 1.080 2 D CA -0.703 53.336 54.000 0.065 0.000 0.971 2 D CB 0.934 41.784 40.800 0.084 0.000 1.137 2 D HN 0.696 nan 8.370 nan 0.000 0.475 3 M N 0.940 120.581 119.600 0.069 0.000 2.229 3 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 3 M C 1.336 177.688 176.300 0.086 0.000 1.063 3 M CA 1.128 56.468 55.300 0.066 0.000 1.114 3 M CB -0.687 31.940 32.600 0.046 0.000 1.387 3 M HN 0.606 nan 8.290 nan 0.000 0.420 4 L N -0.606 120.670 121.223 0.089 0.000 2.056 4 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 4 L C 2.130 179.062 176.870 0.103 0.000 1.078 4 L CA 1.852 56.734 54.840 0.070 0.000 0.749 4 L CB -1.122 40.962 42.059 0.040 0.000 0.901 4 L HN 0.429 nan 8.230 nan 0.000 0.433 5 F N -0.309 119.641 119.950 -0.000 0.000 2.134 5 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 5 F C 2.332 178.129 175.800 -0.005 0.000 1.097 5 F CA 1.230 59.228 58.000 -0.003 0.000 1.264 5 F CB -0.073 38.924 39.000 -0.005 0.000 1.001 5 F HN 0.199 nan 8.300 nan 0.000 0.479 6 A N 0.250 123.237 122.820 0.279 0.000 1.877 6 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 6 A C 2.118 179.773 177.584 0.119 0.000 1.186 6 A CA 1.877 54.005 52.037 0.152 0.000 0.620 6 A CB -0.653 18.392 19.000 0.075 0.000 0.822 6 A HN 0.393 nan 8.150 nan 0.000 0.443 7 K N -0.957 119.502 120.400 0.098 0.000 2.097 7 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 7 K C 2.116 178.751 176.600 0.058 0.000 1.049 7 K CA 1.671 58.001 56.287 0.071 0.000 0.933 7 K CB -0.396 32.137 32.500 0.055 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.960 115.545 114.554 0.052 0.000 2.684 8 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 8 T C 1.977 176.690 174.700 0.023 0.000 1.036 8 T CA 1.701 63.803 62.100 0.003 0.000 1.148 8 T CB -0.184 68.629 68.868 -0.091 0.000 0.863 8 T HN 0.241 nan 8.240 nan 0.000 0.436 9 V N -0.144 119.819 119.914 0.081 0.000 2.788 9 V HA 0.055 4.174 4.120 -0.001 0.000 0.251 9 V C 2.276 178.385 176.094 0.025 0.000 1.068 9 V CA 0.918 63.260 62.300 0.069 0.000 1.090 9 V CB -0.716 31.189 31.823 0.136 0.000 0.710 9 V HN 0.292 nan 8.190 nan 0.000 0.467 10 V N 0.311 120.240 119.914 0.025 0.000 2.358 10 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 10 V C 2.570 178.686 176.094 0.037 0.000 1.047 10 V CA 2.443 64.738 62.300 -0.009 0.000 1.035 10 V CB -0.289 31.545 31.823 0.018 0.000 0.658 10 V HN 0.536 nan 8.190 nan 0.000 0.452 11 L N -0.370 120.883 121.223 0.051 0.000 2.109 11 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 11 L C 2.701 179.585 176.870 0.023 0.000 1.086 11 L CA 1.338 56.207 54.840 0.048 0.000 0.760 11 L CB -0.768 41.309 42.059 0.030 0.000 0.910 11 L HN 0.347 nan 8.230 nan 0.000 0.437 12 A N 0.268 123.093 122.820 0.009 0.000 1.902 12 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 12 A C 2.513 180.098 177.584 0.002 0.000 1.181 12 A CA 1.793 53.830 52.037 -0.001 0.000 0.623 12 A CB -0.672 18.325 19.000 -0.006 0.000 0.818 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 A N -0.829 121.990 122.820 -0.001 0.000 1.969 13 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 13 A C 2.391 179.984 177.584 0.016 0.000 1.169 13 A CA 1.928 53.959 52.037 -0.011 0.000 0.635 13 A CB -0.672 18.296 19.000 -0.053 0.000 0.810 13 A HN 0.439 nan 8.150 nan 0.000 0.445 14 S N -0.341 115.387 115.700 0.047 0.000 2.406 14 S HA 0.064 4.534 4.470 -0.001 0.000 0.228 14 S C 2.259 176.885 174.600 0.043 0.000 1.020 14 S CA 0.923 59.177 58.200 0.091 0.000 0.965 14 S CB -0.302 62.979 63.200 0.135 0.000 0.798 14 S HN 0.768 nan 8.310 nan 0.000 0.488 15 A N 1.139 123.969 122.820 0.017 0.000 1.873 15 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 15 A C 2.301 179.888 177.584 0.005 0.000 1.186 15 A CA 1.366 53.402 52.037 -0.002 0.000 0.616 15 A CB -0.873 18.120 19.000 -0.012 0.000 0.823 15 A HN 0.333 nan 8.150 nan 0.000 0.442 16 V N -0.030 119.888 119.914 0.008 0.000 2.343 16 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 16 V C 2.803 178.907 176.094 0.017 0.000 1.051 16 V CA 1.977 64.282 62.300 0.008 0.000 1.036 16 V CB -1.392 30.434 31.823 0.005 0.000 0.654 16 V HN 0.615 nan 8.190 nan 0.000 0.451 17 G N -0.558 108.258 108.800 0.027 0.000 2.422 17 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 17 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 17 G C 1.753 176.677 174.900 0.039 0.000 1.146 17 G CA 1.015 46.139 45.100 0.040 0.000 0.769 17 G HN 0.601 nan 8.290 nan 0.000 0.547 18 A N 0.881 123.722 122.820 0.034 0.000 1.898 18 A HA 0.200 4.519 4.320 -0.001 0.000 0.216 18 A C 2.709 180.307 177.584 0.022 0.000 1.181 18 A CA 1.996 54.049 52.037 0.027 0.000 0.620 18 A CB -1.045 17.962 19.000 0.012 0.000 0.819 18 A HN 0.498 nan 8.150 nan 0.000 0.442 19 G N -1.078 107.731 108.800 0.015 0.000 2.418 19 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 19 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 19 G C 1.549 176.459 174.900 0.017 0.000 1.158 19 G CA 1.652 46.760 45.100 0.013 0.000 0.771 19 G HN 0.428 nan 8.290 nan 0.000 0.545 20 T N 1.535 116.101 114.554 0.019 0.000 2.821 20 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 20 T C 2.789 177.504 174.700 0.025 0.000 1.046 20 T CA 1.328 63.440 62.100 0.020 0.000 1.139 20 T CB -0.283 68.597 68.868 0.020 0.000 0.871 20 T HN 0.367 nan 8.240 nan 0.000 0.454 21 A N 1.679 124.517 122.820 0.031 0.000 1.972 21 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 21 A C 2.150 179.755 177.584 0.036 0.000 1.169 21 A CA 1.128 53.188 52.037 0.038 0.000 0.635 21 A CB -0.490 18.537 19.000 0.046 0.000 0.810 21 A HN 0.307 nan 8.150 nan 0.000 0.446 22 M N -0.266 119.352 119.600 0.029 0.000 2.557 22 M HA 0.072 4.551 4.480 -0.001 0.000 0.259 22 M C 1.726 178.038 176.300 0.020 0.000 1.086 22 M CA 0.582 55.897 55.300 0.025 0.000 1.096 22 M CB -1.178 31.435 32.600 0.022 0.000 1.424 22 M HN 0.427 nan 8.290 nan 0.000 0.488 23 I N 0.268 120.850 120.570 0.020 0.000 2.530 23 I HA -0.248 3.921 4.170 -0.001 0.000 0.257 23 I C 2.370 178.496 176.117 0.015 0.000 1.179 23 I CA 0.847 62.156 61.300 0.016 0.000 1.440 23 I CB -0.587 37.422 38.000 0.015 0.000 1.087 23 I HN 0.209 nan 8.210 nan 0.000 0.440 24 A N 1.055 123.887 122.820 0.020 0.000 2.070 24 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 24 A C 2.418 180.007 177.584 0.007 0.000 1.159 24 A CA 1.590 53.638 52.037 0.018 0.000 0.656 24 A CB -1.185 17.832 19.000 0.030 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.144 108.948 108.800 0.007 0.000 2.501 25 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 25 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 25 G C 1.387 176.287 174.900 0.001 0.000 1.114 25 G CA 0.988 46.088 45.100 0.000 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.559 26 I N 1.210 121.782 120.570 0.004 0.000 2.194 26 I HA -0.177 3.993 4.170 -0.001 0.000 0.246 26 I C 3.053 179.171 176.117 0.002 0.000 1.093 26 I CA 1.116 62.419 61.300 0.004 0.000 1.355 26 I CB -0.514 37.489 38.000 0.005 0.000 1.046 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.635 110.435 108.800 -0.001 0.000 2.511 27 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 27 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 27 G C -0.563 174.334 174.900 -0.005 0.000 1.218 27 G CA 0.806 45.904 45.100 -0.004 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.042 nan 4.420 nan 0.000 0.218 28 P C 2.077 179.378 177.300 0.001 0.000 1.148 28 P CA 1.672 64.765 63.100 -0.012 0.000 0.822 28 P CB -0.442 31.241 31.700 -0.028 0.000 0.784 29 G N -0.281 108.521 108.800 0.003 0.000 2.421 29 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 29 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 29 G C 1.615 176.528 174.900 0.022 0.000 1.171 29 G CA 0.814 45.921 45.100 0.010 0.000 0.775 29 G HN 0.157 nan 8.290 nan 0.000 0.543 30 V N 1.441 121.368 119.914 0.021 0.000 2.270 30 V HA -0.034 4.085 4.120 -0.001 0.000 0.245 30 V C 3.152 179.279 176.094 0.056 0.000 1.043 30 V CA 2.105 64.424 62.300 0.032 0.000 1.014 30 V CB -1.140 30.692 31.823 0.015 0.000 0.645 30 V HN 0.433 nan 8.190 nan 0.000 0.447 31 G N -1.167 107.656 108.800 0.039 0.000 2.418 31 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 31 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 31 G C 1.513 176.475 174.900 0.103 0.000 1.158 31 G CA 0.754 45.888 45.100 0.056 0.000 0.771 31 G HN 0.554 nan 8.290 nan 0.000 0.545 32 Q N -0.015 119.822 119.800 0.061 0.000 2.167 32 Q HA 0.032 4.372 4.340 -0.001 0.000 0.202 32 Q C 2.810 178.842 176.000 0.054 0.000 0.970 32 Q CA 0.821 56.655 55.803 0.051 0.000 0.855 32 Q CB -0.245 28.506 28.738 0.022 0.000 0.911 32 Q HN 0.454 nan 8.270 nan 0.000 0.438 33 G N 0.175 109.012 108.800 0.061 0.000 2.418 33 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 33 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 33 G C 1.174 176.111 174.900 0.061 0.000 1.158 33 G CA 0.735 45.865 45.100 0.049 0.000 0.771 33 G HN 0.388 nan 8.290 nan 0.000 0.545 34 Y N 1.959 122.256 120.300 -0.005 0.000 2.145 34 Y HA 0.013 4.564 4.550 0.000 0.000 0.286 34 Y C 2.917 178.815 175.900 -0.004 0.000 1.145 34 Y CA 1.579 59.677 58.100 -0.004 0.000 1.148 34 Y CB -0.401 38.057 38.460 -0.004 0.000 0.981 34 Y HN 0.239 nan 8.280 nan 0.000 0.507 35 A N 0.623 123.483 122.820 0.066 0.000 1.940 35 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 35 A C 2.390 179.916 177.584 -0.096 0.000 1.176 35 A CA 1.970 53.994 52.037 -0.021 0.000 0.631 35 A CB -1.498 17.537 19.000 0.059 0.000 0.814 35 A HN 0.649 nan 8.150 nan 0.000 0.446 36 A N -0.565 122.215 122.820 -0.066 0.000 1.930 36 A HA 0.166 4.485 4.320 -0.001 0.000 0.217 36 A C 2.399 179.922 177.584 -0.102 0.000 1.175 36 A CA 1.796 53.795 52.037 -0.063 0.000 0.627 36 A CB -1.308 17.672 19.000 -0.033 0.000 0.815 36 A HN 0.712 nan 8.150 nan 0.000 0.443 37 G N -0.166 108.543 108.800 -0.152 0.000 2.418 37 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 37 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 37 G C 1.583 176.359 174.900 -0.207 0.000 1.158 37 G CA 1.025 46.022 45.100 -0.173 0.000 0.771 37 G HN 0.399 nan 8.290 nan 0.000 0.545 38 K N 0.957 121.174 120.400 -0.304 0.000 2.155 38 K HA 0.138 4.457 4.320 -0.001 0.000 0.203 38 K C 2.799 179.320 176.600 -0.131 0.000 1.052 38 K CA 1.031 57.171 56.287 -0.246 0.000 0.948 38 K CB -0.653 31.665 32.500 -0.303 0.000 0.728 38 K HN 0.272 nan 8.250 nan 0.000 0.448 39 A N 1.094 123.849 122.820 -0.108 0.000 1.930 39 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 39 A C 2.499 180.049 177.584 -0.056 0.000 1.175 39 A CA 1.342 53.340 52.037 -0.065 0.000 0.627 39 A CB -0.593 18.377 19.000 -0.050 0.000 0.815 39 A HN 0.042 nan 8.150 nan 0.000 0.443 40 V N 0.061 119.937 119.914 -0.064 0.000 2.295 40 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 40 V C 2.532 178.598 176.094 -0.047 0.000 1.049 40 V CA 2.314 64.584 62.300 -0.050 0.000 1.024 40 V CB -0.639 31.154 31.823 -0.050 0.000 0.648 40 V HN 0.794 nan 8.190 nan 0.000 0.447 41 E N -0.350 119.814 120.200 -0.060 0.000 2.153 41 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 41 E C 2.249 178.825 176.600 -0.039 0.000 0.988 41 E CA 1.459 57.829 56.400 -0.050 0.000 0.811 41 E CB -0.010 29.651 29.700 -0.064 0.000 0.746 41 E HN 0.563 nan 8.360 nan 0.000 0.466 42 S N -0.297 115.378 115.700 -0.042 0.000 2.406 42 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 42 S C 2.005 176.591 174.600 -0.023 0.000 1.030 42 S CA 0.830 59.012 58.200 -0.031 0.000 0.958 42 S CB 0.315 63.496 63.200 -0.032 0.000 0.811 42 S HN 0.415 nan 8.310 nan 0.000 0.489 43 V N 0.300 120.199 119.914 -0.025 0.000 2.667 43 V HA 0.123 4.243 4.120 -0.001 0.000 0.252 43 V C 2.200 178.284 176.094 -0.017 0.000 1.065 43 V CA 1.238 63.526 62.300 -0.019 0.000 1.083 43 V CB -1.313 30.499 31.823 -0.019 0.000 0.692 43 V HN 0.365 nan 8.190 nan 0.000 0.468 44 A N 0.570 123.379 122.820 -0.019 0.000 1.873 44 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 44 A C 2.475 180.051 177.584 -0.013 0.000 1.186 44 A CA 1.813 53.840 52.037 -0.016 0.000 0.616 44 A CB -0.553 18.437 19.000 -0.018 0.000 0.823 44 A HN 0.494 nan 8.150 nan 0.000 0.442 45 R N -0.916 119.575 120.500 -0.014 0.000 2.193 45 R HA 0.040 4.379 4.340 -0.001 0.000 0.213 45 R C -0.051 176.244 176.300 -0.010 0.000 1.055 45 R CA 0.879 56.972 56.100 -0.011 0.000 0.995 45 R CB 0.093 30.386 30.300 -0.012 0.000 0.893 45 R HN 0.615 nan 8.270 nan 0.000 0.459 46 Q N -0.781 119.012 119.800 -0.011 0.000 3.662 46 Q HA 0.186 4.526 4.340 -0.001 0.000 0.237 46 Q C -2.366 173.629 176.000 -0.009 0.000 0.895 46 Q CA -1.477 54.321 55.803 -0.009 0.000 0.767 46 Q CB 1.887 30.620 28.738 -0.008 0.000 1.469 46 Q HN -0.009 nan 8.270 nan 0.000 0.424 47 P HA -0.218 nan 4.420 nan 0.000 0.219 47 P C 0.541 177.836 177.300 -0.007 0.000 1.146 47 P CA 1.390 64.485 63.100 -0.008 0.000 0.808 47 P CB 0.415 32.111 31.700 -0.007 0.000 0.779 48 E N 0.372 120.568 120.200 -0.006 0.000 2.110 48 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 48 E C 1.796 178.392 176.600 -0.005 0.000 0.988 48 E CA 1.401 57.798 56.400 -0.005 0.000 0.804 48 E CB -1.229 28.468 29.700 -0.004 0.000 0.745 48 E HN 0.184 nan 8.360 nan 0.000 0.458 49 A N 0.934 123.751 122.820 -0.006 0.000 2.359 49 A HA 0.072 4.392 4.320 -0.001 0.000 0.240 49 A C 1.672 179.252 177.584 -0.007 0.000 1.306 49 A CA 0.090 52.123 52.037 -0.006 0.000 0.898 49 A CB -0.476 18.520 19.000 -0.006 0.000 0.956 49 A HN 0.111 nan 8.150 nan 0.000 0.497 50 K N 0.117 120.513 120.400 -0.008 0.000 2.103 50 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 50 K C 1.964 178.559 176.600 -0.008 0.000 1.048 50 K CA 1.605 57.887 56.287 -0.009 0.000 0.930 50 K CB -0.409 32.086 32.500 -0.008 0.000 0.716 50 K HN 0.423 nan 8.250 nan 0.000 0.444 51 G N 0.965 109.762 108.800 -0.006 0.000 2.433 51 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 51 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 51 G C 1.074 175.971 174.900 -0.005 0.000 1.186 51 G CA 1.153 46.250 45.100 -0.005 0.000 0.779 51 G HN 0.325 nan 8.290 nan 0.000 0.543 52 D N 0.367 120.765 120.400 -0.004 0.000 2.144 52 D HA -0.030 4.610 4.640 -0.001 0.000 0.200 52 D C 2.549 178.846 176.300 -0.005 0.000 0.978 52 D CA 0.316 54.313 54.000 -0.003 0.000 0.833 52 D CB -0.122 40.676 40.800 -0.003 0.000 0.961 52 D HN 0.363 nan 8.370 nan 0.000 0.470 53 I N 0.435 121.000 120.570 -0.007 0.000 2.179 53 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 53 I C 2.310 178.420 176.117 -0.011 0.000 1.088 53 I CA 0.857 62.150 61.300 -0.011 0.000 1.357 53 I CB -0.028 37.963 38.000 -0.015 0.000 1.051 53 I HN -0.033 nan 8.210 nan 0.000 0.409 54 I N 0.054 120.619 120.570 -0.010 0.000 2.406 54 I HA -0.216 3.953 4.170 -0.001 0.000 0.249 54 I C 2.706 178.819 176.117 -0.006 0.000 1.122 54 I CA 1.302 62.597 61.300 -0.009 0.000 1.431 54 I CB -0.209 37.786 38.000 -0.009 0.000 1.087 54 I HN 0.297 nan 8.210 nan 0.000 0.424 55 S N -0.335 115.362 115.700 -0.005 0.000 2.387 55 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 55 S C 1.944 176.544 174.600 -0.001 0.000 1.026 55 S CA 1.560 59.759 58.200 -0.003 0.000 0.972 55 S CB -0.656 62.543 63.200 -0.002 0.000 0.814 55 S HN 0.314 nan 8.310 nan 0.000 0.477 56 T N 2.226 116.779 114.554 -0.001 0.000 2.857 56 T HA 0.091 4.440 4.350 -0.001 0.000 0.266 56 T C 1.715 176.417 174.700 0.003 0.000 1.048 56 T CA 1.372 63.473 62.100 0.002 0.000 1.139 56 T CB -0.375 68.495 68.868 0.002 0.000 0.874 56 T HN 0.459 nan 8.240 nan 0.000 0.455 57 M N 0.937 120.536 119.600 -0.002 0.000 2.117 57 M HA -0.098 4.382 4.480 -0.001 0.000 0.262 57 M C 2.084 178.385 176.300 0.001 0.000 1.065 57 M CA 1.573 56.871 55.300 -0.002 0.000 1.114 57 M CB -0.240 32.354 32.600 -0.011 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.768 120.681 119.914 -0.002 0.000 2.358 58 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 58 V C 2.406 178.500 176.094 -0.001 0.000 1.047 58 V CA 1.489 63.788 62.300 -0.002 0.000 1.035 58 V CB -0.662 31.159 31.823 -0.003 0.000 0.658 58 V HN 0.561 nan 8.190 nan 0.000 0.452 59 L N 0.368 121.592 121.223 0.001 0.000 1.994 59 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 59 L C 2.436 179.308 176.870 0.004 0.000 1.071 59 L CA 2.278 57.120 54.840 0.003 0.000 0.745 59 L CB -0.978 41.084 42.059 0.004 0.000 0.892 59 L HN 0.445 nan 8.230 nan 0.000 0.431 60 G N -1.272 107.533 108.800 0.008 0.000 2.422 60 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 60 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 60 G C 1.402 176.309 174.900 0.011 0.000 1.146 60 G CA 0.445 45.553 45.100 0.014 0.000 0.769 60 G HN 0.477 nan 8.290 nan 0.000 0.547 61 Q N 0.057 119.862 119.800 0.008 0.000 2.119 61 Q HA 0.063 4.402 4.340 -0.001 0.000 0.201 61 Q C 3.028 179.022 176.000 -0.009 0.000 0.972 61 Q CA 1.022 56.828 55.803 0.004 0.000 0.847 61 Q CB -0.221 28.519 28.738 0.003 0.000 0.903 61 Q HN 0.473 nan 8.270 nan 0.000 0.433 62 A N 0.396 123.210 122.820 -0.010 0.000 1.908 62 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 62 A C 2.322 179.889 177.584 -0.028 0.000 1.181 62 A CA 1.432 53.458 52.037 -0.019 0.000 0.627 62 A CB -0.786 18.207 19.000 -0.012 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.177 119.726 119.914 -0.018 0.000 2.332 63 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 63 V C 2.976 179.047 176.094 -0.038 0.000 1.055 63 V CA 1.964 64.251 62.300 -0.021 0.000 1.038 63 V CB -1.146 30.675 31.823 -0.003 0.000 0.651 63 V HN 0.616 nan 8.190 nan 0.000 0.450 64 A N -0.355 122.448 122.820 -0.028 0.000 2.172 64 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 64 A C 2.114 179.661 177.584 -0.061 0.000 1.154 64 A CA 1.659 53.676 52.037 -0.033 0.000 0.701 64 A CB -0.398 18.596 19.000 -0.009 0.000 0.789 64 A HN 0.589 nan 8.150 nan 0.000 0.465 65 E N 0.527 120.683 120.200 -0.073 0.000 2.299 65 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 65 E C 2.043 178.537 176.600 -0.178 0.000 0.998 65 E CA 1.178 57.522 56.400 -0.094 0.000 0.851 65 E CB -0.275 29.385 29.700 -0.068 0.000 0.795 65 E HN 0.648 nan 8.360 nan 0.000 0.492 66 S N -0.635 114.917 115.700 -0.247 0.000 2.370 66 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 66 S C 2.173 176.219 174.600 -0.922 0.000 1.033 66 S CA 1.824 59.717 58.200 -0.512 0.000 1.011 66 S CB -1.340 61.592 63.200 -0.447 0.000 0.852 66 S HN 0.431 nan 8.310 nan 0.000 0.457 67 T N -1.496 112.705 114.554 -0.589 0.000 2.995 67 T HA 0.195 4.545 4.350 -0.001 0.000 0.269 67 T C 1.917 176.508 174.700 -0.181 0.000 1.091 67 T CA 0.954 62.824 62.100 -0.385 0.000 1.128 67 T CB -0.961 67.868 68.868 -0.064 0.000 0.891 67 T HN 0.497 nan 8.240 nan 0.000 0.492 68 G N 1.807 110.506 108.800 -0.169 0.000 2.403 68 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.216 68 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.216 68 G C 1.435 176.292 174.900 -0.072 0.000 1.154 68 G CA 0.482 45.533 45.100 -0.082 0.000 0.784 68 G HN 0.448 nan 8.290 nan 0.000 0.538 69 I N 0.346 120.830 120.570 -0.144 0.000 2.315 69 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 69 I C 2.483 178.628 176.117 0.048 0.000 1.117 69 I CA 0.536 61.794 61.300 -0.070 0.000 1.404 69 I CB -1.225 36.715 38.000 -0.100 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.244 121.551 120.300 0.012 0.000 2.145 70 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 70 Y C 3.018 178.927 175.900 0.014 0.000 1.145 70 Y CA 0.842 58.949 58.100 0.011 0.000 1.148 70 Y CB -1.469 36.997 38.460 0.010 0.000 0.981 70 Y HN 0.089 nan 8.280 nan 0.000 0.507 71 S N 0.037 115.839 115.700 0.170 0.000 2.368 71 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 71 S C 2.113 176.759 174.600 0.077 0.000 1.030 71 S CA 1.219 59.480 58.200 0.102 0.000 0.999 71 S CB -0.710 62.531 63.200 0.068 0.000 0.844 71 S HN 0.338 nan 8.310 nan 0.000 0.459 72 L N 1.780 123.042 121.223 0.065 0.000 2.042 72 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 72 L C 2.142 179.054 176.870 0.070 0.000 1.076 72 L CA 1.635 56.509 54.840 0.057 0.000 0.749 72 L CB -0.769 41.316 42.059 0.043 0.000 0.893 72 L HN 0.137 nan 8.230 nan 0.000 0.432 73 V N -0.366 119.599 119.914 0.085 0.000 2.358 73 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 73 V C 2.514 178.647 176.094 0.064 0.000 1.047 73 V CA 1.459 63.807 62.300 0.079 0.000 1.035 73 V CB -0.532 31.347 31.823 0.094 0.000 0.658 73 V HN 0.364 nan 8.190 nan 0.000 0.452 74 I N 0.606 121.215 120.570 0.065 0.000 2.286 74 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 74 I C 2.652 178.794 176.117 0.041 0.000 1.115 74 I CA 1.908 63.234 61.300 0.045 0.000 1.392 74 I CB -1.550 36.480 38.000 0.051 0.000 1.065 74 I HN 0.310 nan 8.210 nan 0.000 0.418 75 A N 0.624 123.473 122.820 0.049 0.000 1.930 75 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 75 A C 2.355 179.962 177.584 0.038 0.000 1.175 75 A CA 1.088 53.148 52.037 0.038 0.000 0.627 75 A CB -0.693 18.330 19.000 0.039 0.000 0.815 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 L N -0.780 120.488 121.223 0.075 0.000 2.217 76 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 76 L C 2.313 179.257 176.870 0.124 0.000 1.107 76 L CA 0.590 55.516 54.840 0.143 0.000 0.783 76 L CB -0.364 41.799 42.059 0.172 0.000 0.919 76 L HN 0.362 nan 8.230 nan 0.000 0.442 77 I N -0.292 120.314 120.570 0.060 0.000 2.202 77 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 77 I C 2.339 178.449 176.117 -0.012 0.000 1.091 77 I CA 1.287 62.600 61.300 0.021 0.000 1.368 77 I CB -0.106 37.884 38.000 -0.016 0.000 1.058 77 I HN 0.184 nan 8.210 nan 0.000 0.410 78 L N 0.066 121.280 121.223 -0.015 0.000 2.131 78 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 78 L C 2.333 179.174 176.870 -0.049 0.000 1.092 78 L CA 1.179 56.010 54.840 -0.015 0.000 0.759 78 L CB -0.321 41.754 42.059 0.026 0.000 0.903 78 L HN 0.301 nan 8.230 nan 0.000 0.435 79 L N -2.459 118.698 121.223 -0.110 0.000 2.202 79 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 79 L C 1.648 178.290 176.870 -0.380 0.000 1.083 79 L CA 1.149 55.804 54.840 -0.307 0.000 0.790 79 L CB -0.156 41.588 42.059 -0.524 0.000 0.942 79 L HN 0.241 nan 8.230 nan 0.000 0.452 80 Y N -1.361 118.939 120.300 0.001 0.000 2.432 80 Y HA 0.388 4.937 4.550 -0.001 0.000 0.252 80 Y C 1.115 177.008 175.900 -0.011 0.000 1.097 80 Y CA -0.017 58.081 58.100 -0.003 0.000 1.250 80 Y CB 0.830 39.289 38.460 -0.002 0.000 1.245 80 Y HN 0.001 nan 8.280 nan 0.000 0.522 81 A N 0.395 123.277 122.820 0.103 0.000 2.843 81 A HA 0.142 4.461 4.320 -0.001 0.000 0.248 81 A C -0.586 176.983 177.584 -0.024 0.000 0.904 81 A CA -0.506 51.556 52.037 0.041 0.000 1.091 81 A CB -0.371 18.649 19.000 0.034 0.000 1.208 81 A HN 0.198 nan 8.150 nan 0.000 0.476 82 N N 1.743 120.427 118.700 -0.027 0.000 2.411 82 N HA 0.055 4.795 4.740 -0.001 0.000 0.265 82 N C -1.734 173.698 175.510 -0.131 0.000 1.266 82 N CA -0.374 52.630 53.050 -0.077 0.000 0.889 82 N CB 1.239 39.722 38.487 -0.008 0.000 1.069 82 N HN 0.154 nan 8.380 nan 0.000 0.476 83 P HA 0.102 nan 4.420 nan 0.000 0.251 83 P C 0.603 177.735 177.300 -0.279 0.000 1.223 83 P CA 0.560 63.468 63.100 -0.321 0.000 0.796 83 P CB 0.098 31.529 31.700 -0.447 0.000 1.068 84 F N 0.147 120.102 119.950 0.008 0.000 2.317 84 F HA -0.078 4.448 4.527 -0.001 0.000 0.293 84 F C 2.392 178.198 175.800 0.010 0.000 1.085 84 F CA 0.454 58.459 58.000 0.008 0.000 1.390 84 F CB -0.911 38.094 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.260 118.759 119.914 0.174 0.000 2.469 85 V HA -0.148 3.971 4.120 -0.001 0.000 0.251 85 V C 2.152 178.291 176.094 0.076 0.000 1.064 85 V CA 2.111 64.476 62.300 0.109 0.000 1.066 85 V CB -1.771 30.096 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N -0.063 108.772 108.800 0.057 0.000 2.572 86 G HA2 0.034 3.994 3.960 -0.001 0.000 0.216 86 G HA3 0.034 3.994 3.960 -0.001 0.000 0.216 86 G C 1.455 176.383 174.900 0.047 0.000 1.133 86 G CA 0.626 45.750 45.100 0.039 0.000 0.791 86 G HN 0.546 nan 8.290 nan 0.000 0.538 87 L N 0.191 121.457 121.223 0.072 0.000 2.492 87 L HA 0.271 4.610 4.340 -0.001 0.000 0.223 87 L C 0.713 177.622 176.870 0.064 0.000 1.132 87 L CA -0.130 54.754 54.840 0.073 0.000 0.850 87 L CB -0.104 42.023 42.059 0.113 0.000 0.966 87 L HN 0.078 nan 8.230 nan 0.000 0.454 88 L N 1.579 122.842 121.223 0.066 0.000 2.515 88 L HA 0.213 4.552 4.340 -0.001 0.000 0.281 88 L C 1.268 178.160 176.870 0.036 0.000 1.131 88 L CA -0.113 54.756 54.840 0.050 0.000 0.905 88 L CB -0.699 41.394 42.059 0.056 0.000 1.246 88 L HN 0.241 nan 8.230 nan 0.000 0.463 89 G N 0.000 108.816 108.800 0.027 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.112 45.100 0.021 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925