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 2fi0_1_A DATA FIRST_RESID 3 DATA SEQUENCE VVMDNIIDVS IPVAEVVDKH PEVLEILVEL GFKPLANPLM RNTVGRKVSL DATA SEQUENCE KQGSKLAGTP MDKIVRTLEA NGYEVIGLD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.093 176.094 -0.002 0.000 1.182 3 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 3 V CB 0.000 31.823 31.823 0.001 0.000 1.184 4 V N 4.004 123.919 119.914 0.001 0.000 2.498 4 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 4 V C 0.634 176.734 176.094 0.010 0.000 1.048 4 V CA 0.665 62.967 62.300 0.003 0.000 0.967 4 V CB 1.125 32.951 31.823 0.006 0.000 0.988 4 V HN 1.113 nan 8.190 nan 0.000 0.473 5 M N 2.214 121.821 119.600 0.012 0.000 2.049 5 M HA 0.374 4.854 4.480 -0.000 0.000 0.223 5 M C -0.222 176.097 176.300 0.032 0.000 1.356 5 M CA 0.826 56.136 55.300 0.018 0.000 1.017 5 M CB 0.793 33.399 32.600 0.010 0.000 1.639 5 M HN 0.623 nan 8.290 nan 0.000 0.583 6 D N 0.449 120.867 120.400 0.030 0.000 2.414 6 D HA 0.408 5.048 4.640 -0.000 0.000 0.241 6 D C -0.427 175.912 176.300 0.065 0.000 1.008 6 D CA -0.092 53.942 54.000 0.057 0.000 1.001 6 D CB 0.778 41.597 40.800 0.031 0.000 1.277 6 D HN 0.177 nan 8.370 nan 0.000 0.538 7 N N 0.036 118.825 118.700 0.149 0.000 2.754 7 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 7 N C -0.706 174.876 175.510 0.121 0.000 1.093 7 N CA 0.463 53.570 53.050 0.094 0.000 0.699 7 N CB -1.272 37.085 38.487 -0.217 0.000 1.016 7 N HN 0.444 nan 8.380 nan 0.000 0.552 8 I N 1.202 121.867 120.570 0.157 0.000 2.331 8 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 8 I C 0.718 176.881 176.117 0.076 0.000 0.998 8 I CA -0.335 61.027 61.300 0.104 0.000 1.267 8 I CB 1.024 39.084 38.000 0.100 0.000 1.386 8 I HN -0.018 nan 8.210 nan 0.000 0.476 9 I N 5.421 125.986 120.570 -0.007 0.000 2.389 9 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 9 I C -0.633 175.467 176.117 -0.027 0.000 0.999 9 I CA -0.546 60.712 61.300 -0.069 0.000 1.129 9 I CB 1.737 39.594 38.000 -0.239 0.000 1.288 9 I HN 0.480 nan 8.210 nan 0.000 0.444 10 D N 5.804 126.200 120.400 -0.006 0.000 2.317 10 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 10 D C 0.795 177.076 176.300 -0.031 0.000 1.112 10 D CA -0.349 53.647 54.000 -0.008 0.000 0.840 10 D CB 2.050 42.855 40.800 0.009 0.000 1.078 10 D HN 0.373 nan 8.370 nan 0.000 0.486 11 V N 1.942 121.838 119.914 -0.031 0.000 3.573 11 V HA 0.023 4.143 4.120 -0.000 0.000 0.270 11 V C 1.374 177.457 176.094 -0.019 0.000 1.221 11 V CA 1.125 63.402 62.300 -0.038 0.000 1.163 11 V CB -0.531 31.276 31.823 -0.026 0.000 0.847 11 V HN 0.485 nan 8.190 nan 0.000 0.468 12 S N 0.907 116.601 115.700 -0.011 0.000 2.540 12 S HA 0.379 4.849 4.470 -0.000 0.000 0.218 12 S C 0.645 175.243 174.600 -0.003 0.000 0.977 12 S CA -0.007 58.191 58.200 -0.002 0.000 0.918 12 S CB -0.558 62.643 63.200 0.002 0.000 0.806 12 S HN 0.808 nan 8.310 nan 0.000 0.496 13 I N -1.969 118.594 120.570 -0.010 0.000 2.822 13 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 13 I C -3.106 173.001 176.117 -0.017 0.000 1.011 13 I CA -3.298 57.996 61.300 -0.009 0.000 1.105 13 I CB 0.830 38.825 38.000 -0.008 0.000 1.291 13 I HN -0.266 nan 8.210 nan 0.000 0.474 14 P HA 0.011 nan 4.420 nan 0.000 0.264 14 P C 0.945 178.224 177.300 -0.034 0.000 1.183 14 P CA -0.146 62.946 63.100 -0.013 0.000 0.763 14 P CB 0.751 32.447 31.700 -0.006 0.000 0.807 15 V N 3.237 123.123 119.914 -0.047 0.000 2.392 15 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 15 V C 2.316 178.366 176.094 -0.074 0.000 1.059 15 V CA 2.601 64.840 62.300 -0.103 0.000 1.051 15 V CB -1.533 30.205 31.823 -0.142 0.000 0.658 15 V HN 0.676 nan 8.190 nan 0.000 0.455 16 A N -0.321 122.477 122.820 -0.037 0.000 1.908 16 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 16 A C 2.194 179.761 177.584 -0.028 0.000 1.181 16 A CA 1.983 54.005 52.037 -0.026 0.000 0.627 16 A CB -0.447 18.546 19.000 -0.012 0.000 0.818 16 A HN 0.635 nan 8.150 nan 0.000 0.445 17 E N -0.426 119.758 120.200 -0.027 0.000 2.106 17 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 17 E C 1.996 178.581 176.600 -0.025 0.000 0.984 17 E CA 1.164 57.549 56.400 -0.026 0.000 0.806 17 E CB -0.266 29.422 29.700 -0.020 0.000 0.750 17 E HN 0.427 nan 8.360 nan 0.000 0.458 18 V N 0.948 120.848 119.914 -0.023 0.000 2.287 18 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 18 V C 2.327 178.436 176.094 0.025 0.000 1.053 18 V CA 1.447 63.754 62.300 0.013 0.000 1.027 18 V CB -0.380 31.410 31.823 -0.056 0.000 0.646 18 V HN 0.135 nan 8.190 nan 0.000 0.447 19 V N -0.009 119.891 119.914 -0.024 0.000 2.453 19 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 19 V C 2.259 178.345 176.094 -0.013 0.000 1.048 19 V CA 1.873 64.163 62.300 -0.016 0.000 1.049 19 V CB -0.695 31.108 31.823 -0.034 0.000 0.672 19 V HN 0.540 nan 8.190 nan 0.000 0.457 20 D N 0.182 120.565 120.400 -0.029 0.000 2.123 20 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 20 D C 2.161 178.415 176.300 -0.077 0.000 0.992 20 D CA 1.555 55.530 54.000 -0.041 0.000 0.833 20 D CB -0.119 40.658 40.800 -0.038 0.000 0.954 20 D HN 0.423 nan 8.370 nan 0.000 0.455 21 K N -0.351 119.970 120.400 -0.132 0.000 2.116 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 21 K C 0.053 176.395 176.600 -0.430 0.000 1.052 21 K CA 0.799 56.903 56.287 -0.305 0.000 0.952 21 K CB 0.130 32.383 32.500 -0.411 0.000 0.729 21 K HN 0.206 nan 8.250 nan 0.000 0.446 22 H N -0.248 118.824 119.070 0.004 0.000 2.423 22 H HA 0.197 4.753 4.556 -0.000 0.000 0.237 22 H C -2.204 173.131 175.328 0.012 0.000 1.391 22 H CA -1.989 54.079 56.048 0.033 0.000 1.453 22 H CB 1.500 31.285 29.762 0.039 0.000 1.484 22 H HN 0.142 nan 8.280 nan 0.000 0.505 23 P HA -0.207 nan 4.420 nan 0.000 0.216 23 P C 0.959 178.300 177.300 0.068 0.000 1.150 23 P CA 1.224 64.356 63.100 0.054 0.000 0.843 23 P CB 0.424 32.144 31.700 0.034 0.000 0.787 24 E N -0.680 119.584 120.200 0.107 0.000 2.265 24 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 24 E C 1.895 178.560 176.600 0.108 0.000 0.996 24 E CA 0.465 56.932 56.400 0.113 0.000 0.832 24 E CB -1.466 28.323 29.700 0.148 0.000 0.756 24 E HN 0.097 nan 8.360 nan 0.000 0.491 25 V N 0.540 120.499 119.914 0.074 0.000 3.041 25 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 25 V C 1.716 177.768 176.094 -0.069 0.000 1.105 25 V CA 0.621 62.876 62.300 -0.074 0.000 1.125 25 V CB -0.139 31.483 31.823 -0.335 0.000 0.730 25 V HN 0.263 nan 8.190 nan 0.000 0.479 26 L N 0.806 122.014 121.223 -0.024 0.000 2.042 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 26 L C 2.382 179.253 176.870 0.002 0.000 1.076 26 L CA 2.672 57.500 54.840 -0.019 0.000 0.749 26 L CB -0.844 41.215 42.059 0.000 0.000 0.893 26 L HN 0.536 nan 8.230 nan 0.000 0.432 27 E N -0.603 119.607 120.200 0.017 0.000 2.160 27 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 27 E C 2.151 178.767 176.600 0.027 0.000 0.991 27 E CA 1.650 58.066 56.400 0.026 0.000 0.810 27 E CB -0.169 29.550 29.700 0.033 0.000 0.742 27 E HN 0.675 nan 8.360 nan 0.000 0.466 28 I N 0.487 121.066 120.570 0.015 0.000 2.277 28 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 28 I C 2.336 178.465 176.117 0.019 0.000 1.094 28 I CA 0.614 61.922 61.300 0.013 0.000 1.393 28 I CB -0.158 37.836 38.000 -0.009 0.000 1.078 28 I HN 0.151 nan 8.210 nan 0.000 0.417 29 L N 0.658 121.875 121.223 -0.010 0.000 2.083 29 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 29 L C 2.676 179.653 176.870 0.178 0.000 1.083 29 L CA 1.224 56.085 54.840 0.035 0.000 0.752 29 L CB -0.819 41.163 42.059 -0.129 0.000 0.899 29 L HN 0.291 nan 8.230 nan 0.000 0.433 30 V N -3.400 116.580 119.914 0.110 0.000 2.759 30 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 30 V C 1.901 178.043 176.094 0.081 0.000 1.080 30 V CA 1.284 63.648 62.300 0.107 0.000 1.101 30 V CB -0.500 31.362 31.823 0.065 0.000 0.698 30 V HN 0.363 nan 8.190 nan 0.000 0.477 31 E N 0.464 120.707 120.200 0.072 0.000 2.489 31 E HA 0.255 4.605 4.350 -0.000 0.000 0.193 31 E C 1.318 177.955 176.600 0.062 0.000 1.057 31 E CA 0.419 56.851 56.400 0.053 0.000 0.866 31 E CB 0.466 30.191 29.700 0.041 0.000 0.916 31 E HN 0.625 nan 8.360 nan 0.000 0.500 32 L N -0.599 120.692 121.223 0.115 0.000 3.066 32 L HA 0.312 4.652 4.340 -0.000 0.000 0.265 32 L C 0.917 177.828 176.870 0.068 0.000 1.232 32 L CA 0.082 55.001 54.840 0.132 0.000 1.031 32 L CB 0.671 42.854 42.059 0.207 0.000 1.379 32 L HN 0.132 nan 8.230 nan 0.000 0.563 33 G N -0.489 108.293 108.800 -0.031 0.000 2.144 33 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 33 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 33 G C 0.135 174.769 174.900 -0.443 0.000 0.988 33 G CA -0.328 44.620 45.100 -0.254 0.000 0.659 33 G HN 0.265 nan 8.290 nan 0.000 0.522 34 F N 0.695 120.638 119.950 -0.012 0.000 2.772 34 F HA 0.299 4.827 4.527 0.001 0.000 0.302 34 F C 1.862 177.657 175.800 -0.009 0.000 1.136 34 F CA 0.224 58.217 58.000 -0.012 0.000 1.322 34 F CB 0.700 39.690 39.000 -0.017 0.000 0.967 34 F HN 0.242 nan 8.300 nan 0.000 0.513 35 K N 0.459 120.909 120.400 0.085 0.000 2.217 35 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 35 K C -1.214 175.415 176.600 0.048 0.000 1.051 35 K CA 1.032 57.356 56.287 0.063 0.000 0.952 35 K CB -1.416 31.103 32.500 0.032 0.000 0.736 35 K HN 0.066 nan 8.250 nan 0.000 0.453 36 P HA -0.097 nan 4.420 nan 0.000 0.222 36 P C 0.514 177.843 177.300 0.049 0.000 1.147 36 P CA 0.938 64.057 63.100 0.032 0.000 0.790 36 P CB 0.030 31.741 31.700 0.018 0.000 0.780 37 L N -1.829 119.443 121.223 0.080 0.000 2.627 37 L HA 0.167 4.507 4.340 -0.000 0.000 0.233 37 L C 2.115 179.016 176.870 0.052 0.000 1.144 37 L CA 0.283 55.168 54.840 0.076 0.000 0.892 37 L CB -0.886 41.241 42.059 0.114 0.000 1.039 37 L HN -0.039 nan 8.230 nan 0.000 0.442 38 A N 0.339 123.188 122.820 0.048 0.000 1.902 38 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 38 A C 1.354 178.952 177.584 0.024 0.000 1.181 38 A CA 1.016 53.074 52.037 0.034 0.000 0.623 38 A CB -0.440 18.579 19.000 0.031 0.000 0.818 38 A HN 0.473 nan 8.150 nan 0.000 0.443 39 N N 0.174 118.888 118.700 0.024 0.000 2.475 39 N HA 0.100 4.840 4.740 -0.000 0.000 0.267 39 N C -2.018 173.502 175.510 0.017 0.000 1.169 39 N CA -1.423 51.638 53.050 0.018 0.000 0.947 39 N CB 1.235 39.732 38.487 0.016 0.000 1.061 39 N HN -0.049 nan 8.380 nan 0.000 0.466 40 P HA -0.162 nan 4.420 nan 0.000 0.216 40 P C 1.609 178.915 177.300 0.010 0.000 1.153 40 P CA 0.653 63.759 63.100 0.010 0.000 0.858 40 P CB 0.243 31.948 31.700 0.007 0.000 0.789 41 L N -1.688 119.541 121.223 0.010 0.000 2.012 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 41 L C 2.174 179.051 176.870 0.012 0.000 1.073 41 L CA 2.155 57.000 54.840 0.009 0.000 0.748 41 L CB -1.227 40.837 42.059 0.008 0.000 0.891 41 L HN -0.121 nan 8.230 nan 0.000 0.431 42 M N -0.735 118.874 119.600 0.016 0.000 2.099 42 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 42 M C 2.488 178.804 176.300 0.026 0.000 1.067 42 M CA 1.648 56.960 55.300 0.021 0.000 1.124 42 M CB -1.332 31.282 32.600 0.024 0.000 1.353 42 M HN 0.317 nan 8.290 nan 0.000 0.410 43 R N 0.475 120.991 120.500 0.026 0.000 2.127 43 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 43 R C 1.117 177.427 176.300 0.017 0.000 1.134 43 R CA 1.676 57.792 56.100 0.027 0.000 0.975 43 R CB -0.197 30.114 30.300 0.020 0.000 0.865 43 R HN 0.509 nan 8.270 nan 0.000 0.447 44 N N -0.947 117.761 118.700 0.012 0.000 2.322 44 N HA -0.025 4.715 4.740 -0.000 0.000 0.194 44 N C 0.522 176.038 175.510 0.009 0.000 1.126 44 N CA 0.645 53.700 53.050 0.008 0.000 0.845 44 N CB 0.703 39.193 38.487 0.005 0.000 0.976 44 N HN 0.377 nan 8.380 nan 0.000 0.475 45 T N -3.449 111.113 114.554 0.013 0.000 3.499 45 T HA 0.047 4.397 4.350 -0.000 0.000 0.227 45 T C 1.713 176.423 174.700 0.018 0.000 0.946 45 T CA 0.055 62.163 62.100 0.013 0.000 1.368 45 T CB -0.838 68.037 68.868 0.012 0.000 1.227 45 T HN -0.111 nan 8.240 nan 0.000 0.398 46 V N 2.442 122.370 119.914 0.023 0.000 2.407 46 V HA 0.094 4.213 4.120 -0.000 0.000 0.248 46 V C 2.610 178.728 176.094 0.041 0.000 1.055 46 V CA 2.630 64.948 62.300 0.031 0.000 1.049 46 V CB -1.280 30.564 31.823 0.035 0.000 0.662 46 V HN 0.778 nan 8.190 nan 0.000 0.455 47 G N -0.934 107.891 108.800 0.042 0.000 2.509 47 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 47 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 47 G C 1.622 176.534 174.900 0.019 0.000 1.124 47 G CA 0.548 45.672 45.100 0.039 0.000 0.776 47 G HN 0.506 nan 8.290 nan 0.000 0.547 48 R N -0.359 120.150 120.500 0.016 0.000 2.275 48 R HA 0.201 4.540 4.340 -0.000 0.000 0.199 48 R C 2.138 178.445 176.300 0.012 0.000 0.989 48 R CA 0.593 56.699 56.100 0.009 0.000 1.016 48 R CB 0.129 30.432 30.300 0.006 0.000 0.918 48 R HN 0.249 nan 8.270 nan 0.000 0.473 49 K N -1.128 119.284 120.400 0.019 0.000 2.334 49 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 49 K C -0.160 176.456 176.600 0.027 0.000 1.045 49 K CA 0.178 56.477 56.287 0.020 0.000 1.004 49 K CB 1.138 33.650 32.500 0.019 0.000 0.837 49 K HN -0.105 nan 8.250 nan 0.000 0.510 50 V N 1.884 121.821 119.914 0.039 0.000 2.495 50 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 50 V C -0.391 175.735 176.094 0.053 0.000 1.031 50 V CA -0.670 61.664 62.300 0.058 0.000 0.871 50 V CB 1.745 33.621 31.823 0.090 0.000 0.988 50 V HN 0.326 nan 8.190 nan 0.000 0.432 51 S N 6.024 121.752 115.700 0.047 0.000 2.681 51 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 51 S C 1.094 175.723 174.600 0.049 0.000 1.209 51 S CA -0.611 57.602 58.200 0.022 0.000 0.988 51 S CB 1.074 64.282 63.200 0.013 0.000 1.006 51 S HN 0.631 nan 8.310 nan 0.000 0.558 52 L N 0.434 121.642 121.223 -0.025 0.000 2.083 52 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 52 L C 2.821 179.767 176.870 0.126 0.000 1.083 52 L CA 1.493 56.326 54.840 -0.012 0.000 0.752 52 L CB -0.526 41.448 42.059 -0.142 0.000 0.899 52 L HN 0.833 nan 8.230 nan 0.000 0.433 53 K N 0.073 120.511 120.400 0.064 0.000 2.025 53 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 53 K C 2.149 178.794 176.600 0.076 0.000 1.049 53 K CA 1.481 57.806 56.287 0.063 0.000 0.933 53 K CB 0.033 32.553 32.500 0.033 0.000 0.714 53 K HN 0.316 nan 8.250 nan 0.000 0.438 54 Q N -0.629 119.215 119.800 0.073 0.000 2.050 54 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 54 Q C 2.162 178.213 176.000 0.085 0.000 0.980 54 Q CA 1.571 57.413 55.803 0.065 0.000 0.840 54 Q CB -0.278 28.493 28.738 0.054 0.000 0.898 54 Q HN 0.509 nan 8.270 nan 0.000 0.424 55 G N 0.766 109.667 108.800 0.170 0.000 2.442 55 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 55 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 55 G C 1.593 176.505 174.900 0.021 0.000 1.141 55 G CA 1.272 46.490 45.100 0.198 0.000 0.763 55 G HN 0.481 nan 8.290 nan 0.000 0.554 56 S N 0.676 116.466 115.700 0.151 0.000 2.382 56 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 56 S C 2.121 176.709 174.600 -0.019 0.000 1.027 56 S CA 1.555 59.783 58.200 0.048 0.000 0.991 56 S CB -0.261 63.014 63.200 0.124 0.000 0.823 56 S HN 0.481 nan 8.310 nan 0.000 0.469 57 K N 1.150 121.552 120.400 0.004 0.000 2.057 57 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 57 K C 2.188 178.768 176.600 -0.033 0.000 1.050 57 K CA 1.405 57.687 56.287 -0.009 0.000 0.935 57 K CB -0.513 31.990 32.500 0.005 0.000 0.715 57 K HN 0.376 nan 8.250 nan 0.000 0.439 58 L N 0.473 121.670 121.223 -0.043 0.000 2.056 58 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 58 L C 2.458 179.266 176.870 -0.103 0.000 1.078 58 L CA 1.047 55.850 54.840 -0.061 0.000 0.749 58 L CB -0.485 41.542 42.059 -0.052 0.000 0.901 58 L HN 0.173 nan 8.230 nan 0.000 0.433 59 A N -0.320 122.397 122.820 -0.171 0.000 2.208 59 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 59 A C 1.744 179.244 177.584 -0.139 0.000 1.161 59 A CA 0.720 52.628 52.037 -0.215 0.000 0.782 59 A CB -0.562 18.188 19.000 -0.415 0.000 0.816 59 A HN 0.526 nan 8.150 nan 0.000 0.477 60 G N -0.654 108.089 108.800 -0.096 0.000 2.198 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 60 G C 0.216 175.083 174.900 -0.054 0.000 1.025 60 G CA 0.553 45.617 45.100 -0.061 0.000 0.769 60 G HN 0.630 nan 8.290 nan 0.000 0.507 61 T N 2.083 116.600 114.554 -0.062 0.000 2.744 61 T HA 0.513 4.863 4.350 -0.000 0.000 0.291 61 T C -2.089 172.612 174.700 0.001 0.000 0.957 61 T CA -0.940 61.143 62.100 -0.029 0.000 1.002 61 T CB 1.999 70.852 68.868 -0.026 0.000 0.919 61 T HN 0.103 nan 8.240 nan 0.000 0.468 62 P HA 0.096 nan 4.420 nan 0.000 0.265 62 P C 0.903 178.219 177.300 0.026 0.000 1.193 62 P CA -0.423 62.685 63.100 0.013 0.000 0.765 62 P CB 0.464 32.169 31.700 0.009 0.000 0.823 63 M N 3.039 122.656 119.600 0.028 0.000 2.149 63 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 63 M C 0.906 177.221 176.300 0.026 0.000 1.064 63 M CA 1.912 57.232 55.300 0.033 0.000 1.102 63 M CB -1.220 31.396 32.600 0.028 0.000 1.369 63 M HN 0.226 nan 8.290 nan 0.000 0.408 64 D N -0.174 120.238 120.400 0.020 0.000 2.149 64 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 64 D C 1.917 178.228 176.300 0.019 0.000 0.990 64 D CA 1.539 55.549 54.000 0.017 0.000 0.839 64 D CB -0.378 40.429 40.800 0.013 0.000 0.948 64 D HN 0.411 nan 8.370 nan 0.000 0.460 65 K N 0.719 121.132 120.400 0.022 0.000 2.057 65 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 65 K C 2.045 178.664 176.600 0.031 0.000 1.049 65 K CA 0.834 57.136 56.287 0.024 0.000 0.931 65 K CB -0.362 32.153 32.500 0.023 0.000 0.714 65 K HN 0.098 nan 8.250 nan 0.000 0.440 66 I N 0.040 120.634 120.570 0.040 0.000 2.179 66 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 66 I C 2.045 178.172 176.117 0.016 0.000 1.088 66 I CA 0.886 62.210 61.300 0.041 0.000 1.357 66 I CB -0.158 37.880 38.000 0.064 0.000 1.051 66 I HN -0.023 nan 8.210 nan 0.000 0.409 67 V N 0.682 120.605 119.914 0.015 0.000 2.295 67 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 67 V C 2.562 178.667 176.094 0.018 0.000 1.049 67 V CA 1.822 64.128 62.300 0.011 0.000 1.024 67 V CB -0.763 31.066 31.823 0.011 0.000 0.648 67 V HN 0.349 nan 8.190 nan 0.000 0.447 68 R N -0.193 120.319 120.500 0.019 0.000 2.083 68 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 68 R C 2.431 178.748 176.300 0.028 0.000 1.137 68 R CA 2.082 58.195 56.100 0.021 0.000 0.951 68 R CB -0.789 29.522 30.300 0.019 0.000 0.851 68 R HN 0.524 nan 8.270 nan 0.000 0.434 69 T N 1.584 116.155 114.554 0.028 0.000 2.708 69 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 69 T C 1.916 176.647 174.700 0.051 0.000 1.037 69 T CA 1.069 63.190 62.100 0.035 0.000 1.146 69 T CB -0.170 68.717 68.868 0.031 0.000 0.865 69 T HN 0.119 nan 8.240 nan 0.000 0.435 70 L N 0.663 121.909 121.223 0.039 0.000 2.017 70 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 70 L C 2.803 179.767 176.870 0.155 0.000 1.073 70 L CA 1.476 56.360 54.840 0.073 0.000 0.745 70 L CB -0.584 41.458 42.059 -0.028 0.000 0.894 70 L HN 0.330 nan 8.230 nan 0.000 0.432 71 E N 0.187 120.437 120.200 0.083 0.000 2.085 71 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 71 E C 2.235 178.862 176.600 0.045 0.000 0.994 71 E CA 1.189 57.626 56.400 0.061 0.000 0.801 71 E CB -0.214 29.507 29.700 0.034 0.000 0.743 71 E HN 0.505 nan 8.360 nan 0.000 0.453 72 A N 1.411 124.258 122.820 0.044 0.000 2.070 72 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 72 A C 1.590 179.193 177.584 0.032 0.000 1.159 72 A CA 1.014 53.069 52.037 0.030 0.000 0.656 72 A CB -0.139 18.879 19.000 0.029 0.000 0.800 72 A HN 0.143 nan 8.150 nan 0.000 0.453 73 N N -1.205 117.537 118.700 0.069 0.000 2.214 73 N HA 0.216 4.956 4.740 -0.000 0.000 0.214 73 N C 0.887 176.355 175.510 -0.069 0.000 1.132 73 N CA 0.834 53.923 53.050 0.065 0.000 0.856 73 N CB 0.867 39.457 38.487 0.171 0.000 1.020 73 N HN 0.582 nan 8.380 nan 0.000 0.509 74 G N 0.371 109.107 108.800 -0.106 0.000 2.179 74 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 74 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 74 G C -0.443 174.237 174.900 -0.366 0.000 0.990 74 G CA -0.383 44.558 45.100 -0.264 0.000 0.646 74 G HN 0.287 nan 8.290 nan 0.000 0.517 75 Y N 0.348 120.609 120.300 -0.064 0.000 2.376 75 Y HA 0.689 5.239 4.550 -0.000 0.000 0.325 75 Y C 0.567 176.428 175.900 -0.064 0.000 1.199 75 Y CA -0.878 57.167 58.100 -0.091 0.000 1.206 75 Y CB 1.297 39.673 38.460 -0.140 0.000 1.229 75 Y HN 0.084 nan 8.280 nan 0.000 0.480 76 E N 1.075 121.333 120.200 0.095 0.000 2.156 76 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 76 E C -1.549 175.078 176.600 0.045 0.000 0.965 76 E CA -0.481 55.950 56.400 0.052 0.000 0.789 76 E CB 1.178 30.896 29.700 0.030 0.000 1.098 76 E HN 0.388 nan 8.360 nan 0.000 0.397 77 V N 6.111 126.041 119.914 0.027 0.000 2.472 77 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 77 V C 0.352 176.450 176.094 0.007 0.000 1.037 77 V CA -0.526 61.779 62.300 0.007 0.000 0.908 77 V CB 0.737 32.560 31.823 -0.001 0.000 0.985 77 V HN 0.666 nan 8.190 nan 0.000 0.454 78 I N 0.631 121.203 120.570 0.003 0.000 3.239 78 I HA 0.950 5.120 4.170 -0.000 0.000 0.314 78 I C 0.849 176.967 176.117 0.002 0.000 1.126 78 I CA -0.558 60.746 61.300 0.006 0.000 0.973 78 I CB 2.177 40.184 38.000 0.013 0.000 1.252 78 I HN 0.788 nan 8.210 nan 0.000 0.463 79 G N 1.625 110.427 108.800 0.004 0.000 2.148 79 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 79 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 79 G C -0.121 174.781 174.900 0.003 0.000 0.981 79 G CA -0.085 45.017 45.100 0.003 0.000 0.670 79 G HN 0.450 nan 8.290 nan 0.000 0.528 80 L N 1.014 122.240 121.223 0.004 0.000 2.473 80 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 80 L C 0.989 177.863 176.870 0.007 0.000 1.215 80 L CA -0.422 54.422 54.840 0.006 0.000 0.823 80 L CB 0.147 42.209 42.059 0.006 0.000 1.099 80 L HN 0.164 nan 8.230 nan 0.000 0.483 81 D N 0.000 120.405 120.400 0.008 0.000 6.856 81 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 81 D CA 0.000 54.004 54.000 0.007 0.000 0.868 81 D CB 0.000 40.805 40.800 0.008 0.000 0.688 81 D HN 0.000 nan 8.370 nan 0.000 0.683