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 1utf_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 2.090 120.822 118.700 0.054 0.000 2.321 6 N HA 0.305 5.045 4.740 -0.000 0.000 0.242 6 N C 0.523 176.085 175.510 0.086 0.000 1.141 6 N CA 0.066 53.157 53.050 0.067 0.000 0.864 6 N CB 0.512 39.029 38.487 0.051 0.000 1.100 6 N HN 0.610 nan 8.380 nan 0.000 0.510 7 S N -1.051 114.711 115.700 0.103 0.000 2.632 7 S HA 0.175 4.645 4.470 -0.000 0.000 0.267 7 S C 0.156 174.854 174.600 0.163 0.000 1.276 7 S CA -0.776 57.500 58.200 0.126 0.000 0.998 7 S CB 1.232 64.522 63.200 0.150 0.000 0.953 7 S HN 0.054 nan 8.310 nan 0.000 0.547 8 D N 0.457 120.950 120.400 0.155 0.000 2.362 8 D HA 0.402 5.042 4.640 -0.000 0.000 0.238 8 D C -0.244 176.128 176.300 0.118 0.000 1.212 8 D CA 0.108 54.160 54.000 0.087 0.000 0.902 8 D CB 0.309 41.111 40.800 0.004 0.000 1.180 8 D HN 0.521 nan 8.370 nan 0.000 0.445 9 F N -0.793 119.129 119.950 -0.046 0.000 2.629 9 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 9 F C -0.947 174.758 175.800 -0.159 0.000 1.081 9 F CA -1.223 56.691 58.000 -0.144 0.000 0.954 9 F CB 0.782 39.722 39.000 -0.101 0.000 1.337 9 F HN 0.095 nan 8.300 nan 0.000 0.474 10 V N -0.233 119.698 119.914 0.027 0.000 2.914 10 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 10 V C -1.311 174.853 176.094 0.116 0.000 1.084 10 V CA -1.068 61.208 62.300 -0.040 0.000 0.963 10 V CB 1.315 33.055 31.823 -0.139 0.000 1.025 10 V HN 0.878 nan 8.190 nan 0.000 0.432 11 V N 4.511 124.464 119.914 0.065 0.000 2.435 11 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 11 V C -0.358 175.724 176.094 -0.021 0.000 1.030 11 V CA -0.256 62.080 62.300 0.061 0.000 0.881 11 V CB 1.339 33.216 31.823 0.090 0.000 0.983 11 V HN 0.818 nan 8.190 nan 0.000 0.445 12 I N 4.448 125.014 120.570 -0.007 0.000 2.499 12 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 12 I C -0.392 175.741 176.117 0.026 0.000 1.048 12 I CA -0.386 60.906 61.300 -0.014 0.000 1.062 12 I CB 1.956 39.941 38.000 -0.025 0.000 1.238 12 I HN 0.478 nan 8.210 nan 0.000 0.426 13 K N 5.124 125.565 120.400 0.068 0.000 2.358 13 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 13 K C -0.541 176.108 176.600 0.081 0.000 0.956 13 K CA -0.568 55.775 56.287 0.094 0.000 0.834 13 K CB 1.546 34.146 32.500 0.166 0.000 1.102 13 K HN 0.746 nan 8.250 nan 0.000 0.431 14 A N 4.684 127.532 122.820 0.047 0.000 2.477 14 A HA 0.232 4.552 4.320 -0.000 0.000 0.246 14 A C 0.416 178.022 177.584 0.037 0.000 1.078 14 A CA -0.157 51.900 52.037 0.035 0.000 0.770 14 A CB 0.044 19.054 19.000 0.017 0.000 1.011 14 A HN 0.914 nan 8.150 nan 0.000 0.494 15 L N 1.210 122.454 121.223 0.036 0.000 2.766 15 L HA 0.271 4.611 4.340 -0.000 0.000 0.242 15 L C 0.665 177.545 176.870 0.016 0.000 1.136 15 L CA 0.184 55.040 54.840 0.027 0.000 0.933 15 L CB -0.271 41.810 42.059 0.037 0.000 1.241 15 L HN 0.972 nan 8.230 nan 0.000 0.522 16 E N -1.965 118.243 120.200 0.014 0.000 2.437 16 E HA 0.242 4.591 4.350 -0.000 0.000 0.280 16 E C -1.570 175.033 176.600 0.005 0.000 1.044 16 E CA -0.950 55.454 56.400 0.008 0.000 0.826 16 E CB 1.059 30.763 29.700 0.007 0.000 1.358 16 E HN -0.230 nan 8.360 nan 0.000 0.459 17 D N 0.118 120.519 120.400 0.002 0.000 2.443 17 D HA 0.324 4.964 4.640 -0.000 0.000 0.239 17 D C 0.905 177.203 176.300 -0.003 0.000 1.136 17 D CA 1.910 55.909 54.000 -0.001 0.000 0.879 17 D CB 0.922 41.721 40.800 -0.001 0.000 1.195 17 D HN 0.851 nan 8.370 nan 0.000 0.443 18 G N 0.801 109.597 108.800 -0.007 0.000 2.176 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 18 G C 0.333 175.223 174.900 -0.016 0.000 1.024 18 G CA 0.028 45.121 45.100 -0.012 0.000 0.755 18 G HN 0.477 nan 8.290 nan 0.000 0.507 19 V N 0.771 120.676 119.914 -0.015 0.000 2.843 19 V HA 0.273 4.393 4.120 -0.000 0.000 0.305 19 V C 0.629 176.698 176.094 -0.041 0.000 1.065 19 V CA -0.131 62.157 62.300 -0.021 0.000 1.116 19 V CB 1.330 33.146 31.823 -0.011 0.000 0.968 19 V HN 0.453 nan 8.190 nan 0.000 0.487 20 N N 2.635 121.300 118.700 -0.057 0.000 2.346 20 N HA 0.441 5.181 4.740 -0.000 0.000 0.289 20 N C -1.333 174.109 175.510 -0.115 0.000 1.027 20 N CA -0.359 52.632 53.050 -0.098 0.000 0.864 20 N CB 2.319 40.736 38.487 -0.116 0.000 1.370 20 N HN 0.341 nan 8.380 nan 0.000 0.481 21 V N 4.272 124.111 119.914 -0.125 0.000 2.334 21 V HA 0.480 4.600 4.120 -0.000 0.000 0.281 21 V C 0.189 176.171 176.094 -0.187 0.000 1.016 21 V CA -0.529 61.698 62.300 -0.122 0.000 0.832 21 V CB 1.008 32.788 31.823 -0.073 0.000 0.999 21 V HN 0.505 nan 8.190 nan 0.000 0.439 22 I N 4.057 124.474 120.570 -0.255 0.000 2.362 22 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 22 I C 0.896 176.818 176.117 -0.325 0.000 0.994 22 I CA -0.365 60.673 61.300 -0.437 0.000 1.158 22 I CB 1.808 39.339 38.000 -0.782 0.000 1.315 22 I HN 0.679 nan 8.210 nan 0.000 0.451 23 G N 6.828 115.412 108.800 -0.360 0.000 2.339 23 G HA2 0.543 4.502 3.960 -0.000 0.000 0.287 23 G HA3 0.543 4.502 3.960 -0.000 0.000 0.287 23 G C -0.733 173.992 174.900 -0.292 0.000 1.163 23 G CA -0.360 44.559 45.100 -0.302 0.000 0.872 23 G HN 0.266 nan 8.290 nan 0.000 0.464 24 L N 2.067 123.317 121.223 0.046 0.000 2.307 24 L HA 0.367 4.707 4.340 -0.000 0.000 0.282 24 L C 1.319 178.381 176.870 0.319 0.000 1.051 24 L CA -0.611 54.349 54.840 0.200 0.000 0.804 24 L CB 1.411 43.593 42.059 0.206 0.000 1.197 24 L HN 0.678 nan 8.230 nan 0.000 0.431 25 T N 0.507 115.278 114.554 0.362 0.000 2.934 25 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 25 T C 0.427 175.236 174.700 0.182 0.000 1.042 25 T CA -0.515 61.773 62.100 0.313 0.000 1.145 25 T CB 0.289 69.299 68.868 0.237 0.000 0.982 25 T HN 0.592 nan 8.240 nan 0.000 0.544 26 R N 1.818 122.396 120.500 0.130 0.000 2.594 26 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 26 R C 0.818 177.137 176.300 0.032 0.000 1.074 26 R CA 0.892 57.026 56.100 0.057 0.000 1.105 26 R CB -0.299 30.005 30.300 0.007 0.000 1.008 26 R HN 1.227 nan 8.270 nan 0.000 0.472 27 G N 0.882 109.692 108.800 0.017 0.000 2.362 27 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.517 27 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.517 27 G C 0.125 175.034 174.900 0.015 0.000 1.256 27 G CA -0.134 44.971 45.100 0.009 0.000 1.027 27 G HN 0.732 nan 8.290 nan 0.000 0.491 28 A N -0.702 122.125 122.820 0.012 0.000 2.015 28 A HA 0.313 4.633 4.320 -0.000 0.000 0.219 28 A C 1.061 178.657 177.584 0.019 0.000 1.163 28 A CA 2.505 54.549 52.037 0.012 0.000 0.646 28 A CB -0.391 18.614 19.000 0.008 0.000 0.806 28 A HN 0.856 nan 8.150 nan 0.000 0.448 29 D N -0.884 119.534 120.400 0.028 0.000 2.175 29 D HA 0.485 5.124 4.640 -0.000 0.000 0.248 29 D C -0.849 175.484 176.300 0.054 0.000 1.047 29 D CA 0.279 54.300 54.000 0.036 0.000 0.883 29 D CB 1.037 41.861 40.800 0.040 0.000 1.180 29 D HN -0.022 nan 8.370 nan 0.000 0.438 30 T N 4.067 118.652 114.554 0.051 0.000 2.977 30 T HA 0.407 4.757 4.350 -0.000 0.000 0.346 30 T C -0.224 174.518 174.700 0.071 0.000 1.140 30 T CA -0.814 61.331 62.100 0.076 0.000 1.040 30 T CB 0.327 69.234 68.868 0.065 0.000 1.046 30 T HN 0.393 nan 8.240 nan 0.000 0.494 31 R N 1.174 121.742 120.500 0.114 0.000 2.905 31 R HA 0.688 5.028 4.340 -0.000 0.000 0.260 31 R C -1.277 175.182 176.300 0.265 0.000 1.086 31 R CA -0.908 55.244 56.100 0.086 0.000 0.978 31 R CB 0.873 31.210 30.300 0.061 0.000 1.215 31 R HN 0.116 nan 8.270 nan 0.000 0.480 32 F N 1.900 121.870 119.950 0.033 0.000 2.443 32 F HA 0.199 4.726 4.527 -0.000 0.000 0.353 32 F C 1.351 177.179 175.800 0.046 0.000 1.101 32 F CA -0.640 57.353 58.000 -0.011 0.000 1.226 32 F CB 0.839 39.818 39.000 -0.035 0.000 1.140 32 F HN 0.819 nan 8.300 nan 0.000 0.557 33 H N -0.681 118.538 119.070 0.248 0.000 2.788 33 H HA 0.234 4.790 4.556 -0.000 0.000 0.262 33 H C -0.340 175.104 175.328 0.194 0.000 0.968 33 H CA 0.275 56.434 56.048 0.184 0.000 1.218 33 H CB 0.257 30.111 29.762 0.153 0.000 1.443 33 H HN 0.567 nan 8.280 nan 0.000 0.478 34 H N -0.269 118.620 119.070 -0.301 0.000 3.038 34 H HA 0.519 5.074 4.556 -0.000 0.000 0.362 34 H C -1.595 173.590 175.328 -0.238 0.000 1.167 34 H CA -0.716 55.254 56.048 -0.129 0.000 1.197 34 H CB 2.172 31.937 29.762 0.005 0.000 1.840 34 H HN 0.173 nan 8.280 nan 0.000 0.540 35 S N 3.345 118.594 115.700 -0.752 0.000 2.640 35 S HA 0.264 4.734 4.470 -0.000 0.000 0.320 35 S C -0.989 173.197 174.600 -0.691 0.000 1.097 35 S CA -0.730 57.118 58.200 -0.586 0.000 1.092 35 S CB 0.646 63.616 63.200 -0.383 0.000 0.988 35 S HN 0.644 nan 8.310 nan 0.000 0.470 36 E N 3.746 123.724 120.200 -0.369 0.000 2.152 36 E HA 0.337 4.687 4.350 -0.000 0.000 0.285 36 E C -0.900 175.643 176.600 -0.094 0.000 1.043 36 E CA -0.268 56.064 56.400 -0.114 0.000 0.839 36 E CB 0.485 30.249 29.700 0.108 0.000 1.069 36 E HN 0.423 nan 8.360 nan 0.000 0.399 37 K N 3.817 124.172 120.400 -0.076 0.000 2.258 37 K HA 0.383 4.703 4.320 -0.000 0.000 0.284 37 K C -0.705 175.881 176.600 -0.023 0.000 1.051 37 K CA -0.097 56.158 56.287 -0.053 0.000 0.923 37 K CB 0.727 33.198 32.500 -0.048 0.000 1.046 37 K HN 0.472 nan 8.250 nan 0.000 0.474 38 L N 2.841 124.051 121.223 -0.021 0.000 2.333 38 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 38 L C -0.320 176.547 176.870 -0.006 0.000 1.004 38 L CA -1.083 53.752 54.840 -0.009 0.000 0.820 38 L CB 1.627 43.682 42.059 -0.006 0.000 1.247 38 L HN 0.529 nan 8.230 nan 0.000 0.416 39 D N 1.701 122.100 120.400 -0.002 0.000 2.387 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 39 D C -0.019 176.283 176.300 0.003 0.000 1.141 39 D CA -0.481 53.519 54.000 -0.001 0.000 0.987 39 D CB 1.068 41.867 40.800 -0.001 0.000 1.116 39 D HN 0.279 nan 8.370 nan 0.000 0.491 40 K N -0.045 120.357 120.400 0.003 0.000 2.511 40 K HA 0.178 4.497 4.320 -0.000 0.000 0.280 40 K C 0.969 177.573 176.600 0.007 0.000 1.008 40 K CA 0.934 57.224 56.287 0.006 0.000 1.050 40 K CB -0.012 32.490 32.500 0.004 0.000 0.889 40 K HN 0.596 nan 8.250 nan 0.000 0.484 41 G N 2.960 111.767 108.800 0.012 0.000 2.299 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 41 G C -0.277 174.632 174.900 0.015 0.000 1.027 41 G CA 0.157 45.264 45.100 0.012 0.000 0.619 41 G HN 0.698 nan 8.290 nan 0.000 0.513 42 E N 0.301 120.508 120.200 0.012 0.000 2.413 42 E HA 0.404 4.754 4.350 -0.000 0.000 0.263 42 E C -0.129 176.481 176.600 0.016 0.000 1.015 42 E CA 0.195 56.602 56.400 0.010 0.000 0.916 42 E CB 1.648 31.351 29.700 0.005 0.000 0.947 42 E HN 0.189 nan 8.360 nan 0.000 0.440 43 V N 3.824 123.746 119.914 0.013 0.000 2.555 43 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 43 V C -0.669 175.426 176.094 0.002 0.000 1.038 43 V CA -0.813 61.497 62.300 0.017 0.000 0.887 43 V CB 1.602 33.439 31.823 0.023 0.000 0.991 43 V HN 0.419 nan 8.190 nan 0.000 0.434 44 L N 6.065 127.288 121.223 0.000 0.000 2.365 44 L HA 0.740 5.080 4.340 -0.000 0.000 0.273 44 L C -0.994 175.867 176.870 -0.015 0.000 1.000 44 L CA -0.012 54.821 54.840 -0.013 0.000 0.819 44 L CB 1.732 43.784 42.059 -0.012 0.000 1.284 44 L HN 0.579 nan 8.230 nan 0.000 0.418 45 I N 5.083 125.630 120.570 -0.039 0.000 2.411 45 I HA 0.748 4.918 4.170 -0.000 0.000 0.284 45 I C -0.473 175.605 176.117 -0.065 0.000 1.012 45 I CA -0.211 61.060 61.300 -0.048 0.000 1.119 45 I CB 1.757 39.667 38.000 -0.150 0.000 1.261 45 I HN 0.710 nan 8.210 nan 0.000 0.448 46 A N 5.931 128.741 122.820 -0.017 0.000 2.359 46 A HA 0.708 5.028 4.320 -0.000 0.000 0.303 46 A C -0.719 176.823 177.584 -0.071 0.000 1.066 46 A CA -0.617 51.386 52.037 -0.055 0.000 0.730 46 A CB 1.164 20.118 19.000 -0.076 0.000 1.211 46 A HN 0.651 nan 8.150 nan 0.000 0.439 47 Q N 0.611 120.381 119.800 -0.050 0.000 2.256 47 Q HA 0.482 4.822 4.340 -0.000 0.000 0.232 47 Q C -1.114 174.791 176.000 -0.158 0.000 0.965 47 Q CA -0.319 55.463 55.803 -0.035 0.000 0.908 47 Q CB 0.961 29.734 28.738 0.059 0.000 1.209 47 Q HN 0.644 nan 8.270 nan 0.000 0.489 48 F N 0.947 120.949 119.950 0.087 0.000 2.429 48 F HA 0.234 4.761 4.527 -0.000 0.000 0.348 48 F C 0.958 176.795 175.800 0.062 0.000 1.109 48 F CA 0.037 58.079 58.000 0.069 0.000 1.232 48 F CB 0.940 39.969 39.000 0.047 0.000 1.157 48 F HN 0.500 nan 8.300 nan 0.000 0.564 49 T N -1.864 112.847 114.554 0.262 0.000 2.681 49 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 49 T C 0.756 175.508 174.700 0.087 0.000 1.157 49 T CA -0.703 61.486 62.100 0.149 0.000 1.025 49 T CB 1.349 70.301 68.868 0.140 0.000 1.441 49 T HN 0.622 nan 8.240 nan 0.000 0.504 50 E N -0.163 120.048 120.200 0.017 0.000 2.130 50 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 50 E C 1.357 177.774 176.600 -0.304 0.000 0.998 50 E CA 1.852 58.162 56.400 -0.149 0.000 0.806 50 E CB -0.234 29.334 29.700 -0.220 0.000 0.738 50 E HN 0.762 nan 8.360 nan 0.000 0.459 51 H N -1.313 117.745 119.070 -0.019 0.000 2.547 51 H HA 0.181 4.736 4.556 -0.000 0.000 0.272 51 H C -0.154 175.171 175.328 -0.004 0.000 0.971 51 H CA 1.099 57.088 56.048 -0.098 0.000 1.245 51 H CB 0.805 30.398 29.762 -0.282 0.000 1.440 51 H HN -0.083 nan 8.280 nan 0.000 0.540 52 T N -0.103 114.582 114.554 0.219 0.000 2.833 52 T HA 0.211 4.561 4.350 -0.000 0.000 0.297 52 T C 0.494 175.412 174.700 0.364 0.000 1.015 52 T CA -0.420 61.903 62.100 0.370 0.000 0.963 52 T CB 1.319 70.440 68.868 0.421 0.000 0.955 52 T HN 0.293 nan 8.240 nan 0.000 0.449 53 S N 0.991 116.852 115.700 0.267 0.000 2.559 53 S HA 0.642 5.112 4.470 -0.000 0.000 0.226 53 S C 0.552 175.190 174.600 0.063 0.000 1.000 53 S CA -0.344 57.919 58.200 0.105 0.000 0.948 53 S CB 0.489 63.691 63.200 0.003 0.000 0.870 53 S HN 0.844 nan 8.310 nan 0.000 0.497 54 A N 0.879 123.870 122.820 0.286 0.000 2.549 54 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 54 A C -1.328 176.456 177.584 0.332 0.000 1.061 54 A CA -0.776 51.447 52.037 0.310 0.000 0.690 54 A CB 1.117 20.206 19.000 0.148 0.000 1.287 54 A HN 0.378 nan 8.150 nan 0.000 0.402 55 I N 1.119 121.863 120.570 0.290 0.000 2.498 55 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 55 I C -0.239 175.908 176.117 0.049 0.000 1.032 55 I CA -0.512 60.849 61.300 0.101 0.000 1.073 55 I CB 2.295 40.298 38.000 0.006 0.000 1.251 55 I HN 0.699 nan 8.210 nan 0.000 0.426 56 K N 5.626 126.009 120.400 -0.028 0.000 2.292 56 K HA 0.707 5.027 4.320 -0.000 0.000 0.257 56 K C -1.691 174.868 176.600 -0.068 0.000 0.940 56 K CA -0.537 55.734 56.287 -0.026 0.000 0.811 56 K CB 2.083 34.573 32.500 -0.016 0.000 1.120 56 K HN 0.407 nan 8.250 nan 0.000 0.428 57 V N 4.959 124.851 119.914 -0.036 0.000 2.384 57 V HA 0.461 4.580 4.120 -0.000 0.000 0.287 57 V C -0.269 175.809 176.094 -0.028 0.000 1.020 57 V CA -0.787 61.487 62.300 -0.043 0.000 0.850 57 V CB 1.344 33.148 31.823 -0.031 0.000 0.987 57 V HN 0.749 nan 8.190 nan 0.000 0.436 58 R N 2.976 123.453 120.500 -0.038 0.000 2.445 58 R HA 0.742 5.082 4.340 -0.000 0.000 0.308 58 R C 0.301 176.592 176.300 -0.015 0.000 0.961 58 R CA 0.101 56.190 56.100 -0.018 0.000 0.862 58 R CB 1.966 32.255 30.300 -0.019 0.000 1.144 58 R HN 1.094 nan 8.270 nan 0.000 0.447 59 G N 2.048 110.847 108.800 -0.002 0.000 2.541 59 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 59 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 59 G C -1.209 173.696 174.900 0.009 0.000 1.286 59 G CA -0.915 44.186 45.100 0.002 0.000 0.894 59 G HN 0.497 nan 8.290 nan 0.000 0.575 60 K N 0.347 120.755 120.400 0.014 0.000 2.316 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.289 60 K C 0.217 176.837 176.600 0.034 0.000 1.070 60 K CA 0.378 56.680 56.287 0.025 0.000 0.928 60 K CB 0.235 32.749 32.500 0.023 0.000 1.039 60 K HN 1.507 nan 8.250 nan 0.000 0.480 61 A N 4.197 127.046 122.820 0.048 0.000 2.549 61 A HA 0.313 4.633 4.320 -0.000 0.000 0.297 61 A C -2.139 175.516 177.584 0.119 0.000 1.061 61 A CA -0.745 51.332 52.037 0.068 0.000 0.690 61 A CB 0.856 19.874 19.000 0.029 0.000 1.287 61 A HN 0.715 nan 8.150 nan 0.000 0.402 62 Y N 1.748 122.049 120.300 0.002 0.000 2.328 62 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 62 Y C -0.794 175.110 175.900 0.007 0.000 1.008 62 Y CA -0.786 57.318 58.100 0.006 0.000 1.129 62 Y CB 0.787 39.251 38.460 0.006 0.000 1.185 62 Y HN 0.520 nan 8.280 nan 0.000 0.476 63 I N 6.358 126.604 120.570 -0.539 0.000 2.465 63 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 63 I C -0.968 174.839 176.117 -0.517 0.000 1.014 63 I CA -0.709 60.357 61.300 -0.390 0.000 1.093 63 I CB 1.936 39.827 38.000 -0.182 0.000 1.267 63 I HN 0.526 nan 8.210 nan 0.000 0.431 64 Q N 4.625 124.212 119.800 -0.356 0.000 2.333 64 Q HA 0.641 4.981 4.340 -0.000 0.000 0.267 64 Q C -0.514 175.380 176.000 -0.175 0.000 1.012 64 Q CA -0.792 54.861 55.803 -0.251 0.000 0.824 64 Q CB 2.785 31.425 28.738 -0.164 0.000 1.290 64 Q HN 0.777 nan 8.270 nan 0.000 0.449 65 T N -2.514 111.938 114.554 -0.171 0.000 2.804 65 T HA 0.345 4.695 4.350 -0.000 0.000 0.290 65 T C 0.634 175.182 174.700 -0.254 0.000 1.099 65 T CA -0.927 61.039 62.100 -0.224 0.000 1.011 65 T CB 1.444 70.211 68.868 -0.167 0.000 1.291 65 T HN 0.674 nan 8.240 nan 0.000 0.523 66 R N -0.515 119.755 120.500 -0.383 0.000 2.211 66 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 66 R C 1.069 177.188 176.300 -0.302 0.000 1.144 66 R CA 1.560 57.422 56.100 -0.396 0.000 0.992 66 R CB -0.336 29.650 30.300 -0.523 0.000 0.869 66 R HN 0.662 nan 8.270 nan 0.000 0.462 67 H N -1.765 117.268 119.070 -0.061 0.000 2.586 67 H HA 0.345 4.901 4.556 -0.000 0.000 0.273 67 H C 0.870 176.177 175.328 -0.034 0.000 0.997 67 H CA 0.812 56.837 56.048 -0.039 0.000 1.177 67 H CB 1.213 30.959 29.762 -0.028 0.000 1.471 67 H HN 0.436 nan 8.280 nan 0.000 0.538 68 G N 0.150 108.969 108.800 0.032 0.000 2.302 68 G HA2 0.116 4.076 3.960 -0.000 0.000 0.276 68 G HA3 0.116 4.076 3.960 -0.000 0.000 0.276 68 G C -1.078 173.802 174.900 -0.034 0.000 1.316 68 G CA -0.363 44.744 45.100 0.011 0.000 0.988 68 G HN 0.332 nan 8.290 nan 0.000 0.479 69 V N -1.578 118.320 119.914 -0.027 0.000 2.994 69 V HA 0.974 5.093 4.120 -0.000 0.000 0.318 69 V C 0.070 176.134 176.094 -0.049 0.000 1.085 69 V CA -0.728 61.516 62.300 -0.094 0.000 0.998 69 V CB 1.705 33.510 31.823 -0.030 0.000 1.063 69 V HN 1.789 nan 8.190 nan 0.000 0.447 70 I N 0.258 120.767 120.570 -0.102 0.000 2.842 70 I HA 0.512 4.682 4.170 -0.000 0.000 0.296 70 I C -1.276 174.834 176.117 -0.013 0.000 1.538 70 I CA -0.295 60.991 61.300 -0.022 0.000 0.994 70 I CB 2.425 40.413 38.000 -0.020 0.000 1.372 70 I HN 0.930 nan 8.210 nan 0.000 0.478 71 E N 3.207 123.439 120.200 0.053 0.000 2.187 71 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 71 E C -0.911 175.714 176.600 0.041 0.000 0.896 71 E CA -0.652 55.793 56.400 0.076 0.000 0.766 71 E CB 1.880 31.653 29.700 0.121 0.000 1.142 71 E HN 0.560 nan 8.360 nan 0.000 0.408 72 S N 2.740 118.458 115.700 0.031 0.000 2.584 72 S HA 0.346 4.816 4.470 -0.000 0.000 0.273 72 S C -0.124 174.493 174.600 0.028 0.000 1.311 72 S CA -0.721 57.493 58.200 0.023 0.000 1.034 72 S CB 1.271 64.478 63.200 0.011 0.000 0.939 72 S HN 0.443 nan 8.310 nan 0.000 0.513 73 E N 0.698 120.912 120.200 0.023 0.000 2.238 73 E HA 0.547 4.896 4.350 -0.000 0.000 0.267 73 E C 0.803 177.413 176.600 0.017 0.000 0.887 73 E CA -0.916 55.497 56.400 0.021 0.000 0.769 73 E CB 1.611 31.324 29.700 0.021 0.000 1.187 73 E HN 0.978 nan 8.360 nan 0.000 0.416 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925