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 1c9s_1_R 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 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.122 62.100 0.036 0.000 0.000 5 T CB 0.000 68.881 68.868 0.021 0.000 0.000 6 N N 1.722 120.455 118.700 0.054 0.000 2.538 6 N HA 0.482 5.226 4.740 0.007 0.000 0.291 6 N C -0.396 175.171 175.510 0.094 0.000 1.323 6 N CA -0.134 52.959 53.050 0.071 0.000 0.934 6 N CB 0.678 39.200 38.487 0.059 0.000 1.255 6 N HN 0.405 nan 8.380 nan 0.000 0.509 7 S N -0.393 115.375 115.700 0.113 0.000 2.608 7 S HA 0.080 4.554 4.470 0.007 0.000 0.261 7 S C 0.219 174.936 174.600 0.194 0.000 1.314 7 S CA -0.416 57.872 58.200 0.147 0.000 0.992 7 S CB 0.742 64.048 63.200 0.178 0.000 0.935 7 S HN 0.315 nan 8.310 nan 0.000 0.564 8 D N 0.428 120.945 120.400 0.194 0.000 2.364 8 D HA 0.315 4.959 4.640 0.007 0.000 0.236 8 D C -0.394 176.017 176.300 0.184 0.000 1.221 8 D CA 0.686 54.764 54.000 0.130 0.000 0.891 8 D CB 0.357 41.235 40.800 0.131 0.000 1.190 8 D HN 0.380 nan 8.370 nan 0.000 0.449 9 F N -1.623 118.320 119.950 -0.011 0.000 2.664 9 F HA 0.552 5.083 4.527 0.007 0.000 0.317 9 F C -0.948 174.768 175.800 -0.139 0.000 1.108 9 F CA -1.234 56.693 58.000 -0.122 0.000 0.957 9 F CB 0.885 39.832 39.000 -0.088 0.000 1.365 9 F HN 0.082 nan 8.300 nan 0.000 0.475 10 V N -0.106 119.810 119.914 0.003 0.000 2.680 10 V HA 0.882 5.006 4.120 0.007 0.000 0.309 10 V C -1.275 174.879 176.094 0.099 0.000 1.052 10 V CA -1.006 61.261 62.300 -0.055 0.000 0.908 10 V CB 1.295 33.031 31.823 -0.145 0.000 1.001 10 V HN 0.867 nan 8.190 nan 0.000 0.431 11 V N 5.437 125.389 119.914 0.063 0.000 2.435 11 V HA 0.593 4.717 4.120 0.007 0.000 0.290 11 V C -0.183 175.911 176.094 -0.001 0.000 1.030 11 V CA -0.273 62.071 62.300 0.074 0.000 0.881 11 V CB 1.279 33.166 31.823 0.106 0.000 0.983 11 V HN 0.827 nan 8.190 nan 0.000 0.445 12 I N 4.652 125.229 120.570 0.012 0.000 2.478 12 I HA 0.461 4.636 4.170 0.007 0.000 0.287 12 I C -0.309 175.835 176.117 0.044 0.000 1.042 12 I CA -0.423 60.880 61.300 0.005 0.000 1.067 12 I CB 1.805 39.796 38.000 -0.016 0.000 1.233 12 I HN 0.505 nan 8.210 nan 0.000 0.431 13 K N 5.677 126.133 120.400 0.093 0.000 2.307 13 K HA 0.745 5.069 4.320 0.007 0.000 0.263 13 K C -0.441 176.209 176.600 0.084 0.000 0.973 13 K CA -0.531 55.819 56.287 0.105 0.000 0.846 13 K CB 1.531 34.134 32.500 0.171 0.000 1.100 13 K HN 0.729 nan 8.250 nan 0.000 0.438 14 A N 5.245 128.093 122.820 0.046 0.000 2.492 14 A HA 0.196 4.520 4.320 0.007 0.000 0.254 14 A C 0.557 178.161 177.584 0.033 0.000 1.091 14 A CA -0.207 51.849 52.037 0.031 0.000 0.768 14 A CB -0.038 18.970 19.000 0.013 0.000 1.028 14 A HN 0.929 nan 8.150 nan 0.000 0.498 15 L N 1.663 122.906 121.223 0.034 0.000 2.640 15 L HA 0.231 4.575 4.340 0.007 0.000 0.230 15 L C 0.796 177.673 176.870 0.013 0.000 1.123 15 L CA 0.236 55.090 54.840 0.024 0.000 0.900 15 L CB -0.460 41.619 42.059 0.034 0.000 1.146 15 L HN 0.965 nan 8.230 nan 0.000 0.484 16 E N -2.193 118.013 120.200 0.010 0.000 2.447 16 E HA 0.266 4.620 4.350 0.007 0.000 0.279 16 E C -1.524 175.077 176.600 0.002 0.000 1.053 16 E CA -0.959 55.444 56.400 0.005 0.000 0.840 16 E CB 1.094 30.797 29.700 0.005 0.000 1.409 16 E HN -0.236 nan 8.360 nan 0.000 0.461 17 D N -0.388 120.012 120.400 -0.000 0.000 2.362 17 D HA 0.359 5.003 4.640 0.007 0.000 0.242 17 D C 0.978 177.274 176.300 -0.006 0.000 1.132 17 D CA 1.682 55.680 54.000 -0.003 0.000 0.907 17 D CB 1.111 41.910 40.800 -0.003 0.000 1.195 17 D HN 0.848 nan 8.370 nan 0.000 0.429 18 G N 0.116 108.910 108.800 -0.010 0.000 2.159 18 G HA2 -0.255 3.709 3.960 0.007 0.000 0.256 18 G HA3 -0.255 3.709 3.960 0.007 0.000 0.256 18 G C 0.377 175.264 174.900 -0.021 0.000 0.977 18 G CA 0.169 45.260 45.100 -0.015 0.000 0.652 18 G HN 0.487 nan 8.290 nan 0.000 0.531 19 V N 1.217 121.120 119.914 -0.018 0.000 2.788 19 V HA 0.150 4.274 4.120 0.007 0.000 0.307 19 V C 0.773 176.841 176.094 -0.044 0.000 1.069 19 V CA 0.232 62.517 62.300 -0.025 0.000 1.173 19 V CB 0.998 32.812 31.823 -0.015 0.000 0.925 19 V HN 0.436 nan 8.190 nan 0.000 0.492 20 N N 2.878 121.541 118.700 -0.061 0.000 2.392 20 N HA 0.423 5.167 4.740 0.007 0.000 0.283 20 N C -1.149 174.291 175.510 -0.117 0.000 1.003 20 N CA -0.468 52.523 53.050 -0.100 0.000 0.892 20 N CB 2.222 40.636 38.487 -0.121 0.000 1.193 20 N HN 0.387 nan 8.380 nan 0.000 0.487 21 V N 4.655 124.494 119.914 -0.125 0.000 2.328 21 V HA 0.416 4.540 4.120 0.007 0.000 0.278 21 V C 0.222 176.200 176.094 -0.192 0.000 1.021 21 V CA -0.490 61.734 62.300 -0.127 0.000 0.838 21 V CB 0.711 32.488 31.823 -0.076 0.000 0.999 21 V HN 0.516 nan 8.190 nan 0.000 0.447 22 I N 4.014 124.423 120.570 -0.268 0.000 2.354 22 I HA 0.537 4.711 4.170 0.007 0.000 0.292 22 I C 0.922 176.826 176.117 -0.354 0.000 0.989 22 I CA -0.343 60.694 61.300 -0.438 0.000 1.188 22 I CB 1.748 39.274 38.000 -0.790 0.000 1.342 22 I HN 0.663 nan 8.210 nan 0.000 0.457 23 G N 6.904 115.474 108.800 -0.383 0.000 2.320 23 G HA2 0.557 4.521 3.960 0.007 0.000 0.300 23 G HA3 0.557 4.521 3.960 0.007 0.000 0.300 23 G C -0.759 173.956 174.900 -0.308 0.000 1.126 23 G CA -0.340 44.548 45.100 -0.354 0.000 0.896 23 G HN 0.283 nan 8.290 nan 0.000 0.436 24 L N 2.135 123.380 121.223 0.035 0.000 2.307 24 L HA 0.381 4.725 4.340 0.007 0.000 0.282 24 L C 1.253 178.324 176.870 0.335 0.000 1.051 24 L CA -0.482 54.493 54.840 0.226 0.000 0.804 24 L CB 1.643 43.843 42.059 0.236 0.000 1.197 24 L HN 0.647 nan 8.230 nan 0.000 0.431 25 T N 0.315 115.090 114.554 0.368 0.000 2.902 25 T HA 0.181 4.535 4.350 0.007 0.000 0.301 25 T C 0.382 175.194 174.700 0.187 0.000 1.012 25 T CA -0.620 61.667 62.100 0.313 0.000 1.151 25 T CB 0.246 69.256 68.868 0.236 0.000 0.946 25 T HN 0.555 nan 8.240 nan 0.000 0.542 26 R N 1.889 122.474 120.500 0.141 0.000 2.537 26 R HA 0.481 4.825 4.340 0.007 0.000 0.280 26 R C 0.872 177.197 176.300 0.041 0.000 1.058 26 R CA 1.148 57.290 56.100 0.070 0.000 1.057 26 R CB -0.469 29.844 30.300 0.021 0.000 0.973 26 R HN 1.177 nan 8.270 nan 0.000 0.438 27 G N 1.481 110.298 108.800 0.029 0.000 2.298 27 G HA2 -0.014 3.950 3.960 0.007 0.000 0.309 27 G HA3 -0.014 3.950 3.960 0.007 0.000 0.309 27 G C -0.008 174.904 174.900 0.020 0.000 1.279 27 G CA -0.185 44.924 45.100 0.015 0.000 1.042 27 G HN 0.677 nan 8.290 nan 0.000 0.480 28 A N -0.755 122.074 122.820 0.015 0.000 2.066 28 A HA 0.372 4.696 4.320 0.007 0.000 0.218 28 A C 0.976 178.572 177.584 0.021 0.000 1.157 28 A CA 2.441 54.487 52.037 0.014 0.000 0.670 28 A CB -0.328 18.677 19.000 0.009 0.000 0.804 28 A HN 0.864 nan 8.150 nan 0.000 0.453 29 D N -1.049 119.369 120.400 0.030 0.000 2.181 29 D HA 0.476 5.120 4.640 0.007 0.000 0.248 29 D C -0.930 175.401 176.300 0.053 0.000 1.020 29 D CA 0.044 54.064 54.000 0.034 0.000 0.891 29 D CB 1.223 42.044 40.800 0.035 0.000 1.187 29 D HN -0.079 nan 8.370 nan 0.000 0.443 30 T N 3.917 118.499 114.554 0.047 0.000 3.060 30 T HA 0.409 4.763 4.350 0.007 0.000 0.367 30 T C -0.059 174.676 174.700 0.058 0.000 1.229 30 T CA -0.775 61.368 62.100 0.073 0.000 1.104 30 T CB 0.215 69.123 68.868 0.067 0.000 1.083 30 T HN 0.397 nan 8.240 nan 0.000 0.524 31 R N 0.775 121.334 120.500 0.099 0.000 2.950 31 R HA 0.770 5.114 4.340 0.007 0.000 0.253 31 R C -1.263 175.194 176.300 0.261 0.000 1.168 31 R CA -0.976 55.156 56.100 0.053 0.000 1.014 31 R CB 0.910 31.235 30.300 0.043 0.000 1.228 31 R HN 0.085 nan 8.270 nan 0.000 0.487 32 F N 1.544 121.521 119.950 0.046 0.000 2.404 32 F HA 0.261 4.793 4.527 0.007 0.000 0.345 32 F C 1.103 176.940 175.800 0.061 0.000 1.110 32 F CA -1.192 56.810 58.000 0.004 0.000 1.130 32 F CB 1.160 40.142 39.000 -0.031 0.000 1.129 32 F HN 0.815 nan 8.300 nan 0.000 0.500 33 H N -0.810 118.410 119.070 0.251 0.000 2.750 33 H HA 0.276 4.836 4.556 0.006 0.000 0.263 33 H C -0.377 175.074 175.328 0.205 0.000 0.964 33 H CA 0.192 56.352 56.048 0.186 0.000 1.205 33 H CB 0.269 30.122 29.762 0.153 0.000 1.454 33 H HN 0.571 nan 8.280 nan 0.000 0.503 34 H N -0.557 118.373 119.070 -0.234 0.000 3.121 34 H HA 0.483 5.043 4.556 0.006 0.000 0.337 34 H C -1.773 173.426 175.328 -0.215 0.000 1.198 34 H CA -0.684 55.288 56.048 -0.127 0.000 1.274 34 H CB 1.872 31.612 29.762 -0.036 0.000 1.954 34 H HN 0.146 nan 8.280 nan 0.000 0.531 35 S N 2.967 118.176 115.700 -0.819 0.000 2.659 35 S HA 0.294 4.768 4.470 0.007 0.000 0.312 35 S C -1.109 173.079 174.600 -0.688 0.000 1.114 35 S CA -0.677 57.166 58.200 -0.594 0.000 1.063 35 S CB 0.821 63.807 63.200 -0.356 0.000 0.996 35 S HN 0.621 nan 8.310 nan 0.000 0.478 36 E N 3.410 123.391 120.200 -0.366 0.000 2.152 36 E HA 0.361 4.715 4.350 0.007 0.000 0.285 36 E C -0.964 175.574 176.600 -0.103 0.000 1.043 36 E CA -0.354 55.971 56.400 -0.125 0.000 0.839 36 E CB 0.458 30.207 29.700 0.081 0.000 1.069 36 E HN 0.276 nan 8.360 nan 0.000 0.399 37 K N 3.727 124.077 120.400 -0.082 0.000 2.258 37 K HA 0.385 4.709 4.320 0.007 0.000 0.284 37 K C -0.730 175.853 176.600 -0.027 0.000 1.051 37 K CA -0.084 56.169 56.287 -0.057 0.000 0.923 37 K CB 0.648 33.119 32.500 -0.048 0.000 1.046 37 K HN 0.506 nan 8.250 nan 0.000 0.474 38 L N 2.674 123.882 121.223 -0.024 0.000 2.346 38 L HA 0.420 4.764 4.340 0.007 0.000 0.276 38 L C -0.170 176.695 176.870 -0.008 0.000 1.006 38 L CA -1.082 53.751 54.840 -0.011 0.000 0.817 38 L CB 1.757 43.812 42.059 -0.008 0.000 1.272 38 L HN 0.522 nan 8.230 nan 0.000 0.421 39 D N 1.635 122.032 120.400 -0.004 0.000 2.348 39 D HA 0.107 4.751 4.640 0.007 0.000 0.249 39 D C -0.037 176.263 176.300 0.001 0.000 1.110 39 D CA -0.443 53.556 54.000 -0.003 0.000 0.967 39 D CB 1.234 42.033 40.800 -0.002 0.000 1.139 39 D HN 0.297 nan 8.370 nan 0.000 0.466 40 K N 0.136 120.537 120.400 0.001 0.000 2.491 40 K HA 0.129 4.453 4.320 0.007 0.000 0.279 40 K C 0.897 177.499 176.600 0.003 0.000 1.026 40 K CA 0.881 57.170 56.287 0.003 0.000 1.070 40 K CB -0.115 32.385 32.500 0.001 0.000 0.887 40 K HN 0.620 nan 8.250 nan 0.000 0.481 41 G N 3.036 111.841 108.800 0.007 0.000 2.258 41 G HA2 -0.257 3.707 3.960 0.007 0.000 0.233 41 G HA3 -0.257 3.707 3.960 0.007 0.000 0.233 41 G C -0.171 174.735 174.900 0.010 0.000 1.006 41 G CA 0.068 45.171 45.100 0.006 0.000 0.620 41 G HN 0.688 nan 8.290 nan 0.000 0.511 42 E N 0.129 120.335 120.200 0.009 0.000 2.398 42 E HA 0.438 4.792 4.350 0.007 0.000 0.263 42 E C -0.181 176.430 176.600 0.017 0.000 1.046 42 E CA 0.113 56.518 56.400 0.009 0.000 0.908 42 E CB 1.668 31.371 29.700 0.005 0.000 0.963 42 E HN 0.165 nan 8.360 nan 0.000 0.431 43 V N 3.574 123.497 119.914 0.015 0.000 2.604 43 V HA 0.325 4.449 4.120 0.007 0.000 0.305 43 V C -0.819 175.280 176.094 0.008 0.000 1.043 43 V CA -0.819 61.494 62.300 0.022 0.000 0.888 43 V CB 1.661 33.501 31.823 0.029 0.000 0.995 43 V HN 0.403 nan 8.190 nan 0.000 0.429 44 L N 6.245 127.473 121.223 0.008 0.000 2.356 44 L HA 0.714 5.058 4.340 0.007 0.000 0.277 44 L C -0.919 175.949 176.870 -0.004 0.000 0.996 44 L CA 0.020 54.857 54.840 -0.005 0.000 0.822 44 L CB 1.586 43.642 42.059 -0.006 0.000 1.256 44 L HN 0.575 nan 8.230 nan 0.000 0.413 45 I N 5.428 125.983 120.570 -0.025 0.000 2.390 45 I HA 0.726 4.900 4.170 0.007 0.000 0.283 45 I C -0.237 175.850 176.117 -0.049 0.000 1.016 45 I CA -0.159 61.125 61.300 -0.028 0.000 1.151 45 I CB 1.582 39.508 38.000 -0.124 0.000 1.293 45 I HN 0.731 nan 8.210 nan 0.000 0.458 46 A N 5.886 128.701 122.820 -0.007 0.000 2.371 46 A HA 0.711 5.035 4.320 0.007 0.000 0.311 46 A C -0.617 176.934 177.584 -0.056 0.000 1.068 46 A CA -0.615 51.392 52.037 -0.049 0.000 0.744 46 A CB 1.173 20.127 19.000 -0.077 0.000 1.239 46 A HN 0.650 nan 8.150 nan 0.000 0.435 47 Q N 0.391 120.165 119.800 -0.043 0.000 2.256 47 Q HA 0.477 4.821 4.340 0.007 0.000 0.232 47 Q C -1.171 174.736 176.000 -0.155 0.000 0.965 47 Q CA -0.220 55.568 55.803 -0.024 0.000 0.908 47 Q CB 0.900 29.675 28.738 0.061 0.000 1.209 47 Q HN 0.649 nan 8.270 nan 0.000 0.489 48 F N 0.665 120.669 119.950 0.090 0.000 2.389 48 F HA 0.288 4.818 4.527 0.005 0.000 0.337 48 F C 0.920 176.761 175.800 0.068 0.000 1.112 48 F CA 0.027 58.071 58.000 0.072 0.000 1.192 48 F CB 1.133 40.163 39.000 0.050 0.000 1.185 48 F HN 0.499 nan 8.300 nan 0.000 0.552 49 T N -2.164 112.549 114.554 0.265 0.000 2.754 49 T HA 0.248 4.602 4.350 0.007 0.000 0.296 49 T C 0.715 175.473 174.700 0.095 0.000 1.205 49 T CA -0.735 61.459 62.100 0.156 0.000 1.009 49 T CB 1.339 70.296 68.868 0.148 0.000 1.368 49 T HN 0.640 nan 8.240 nan 0.000 0.509 50 E N -0.112 120.104 120.200 0.028 0.000 2.114 50 E HA -0.291 4.063 4.350 0.007 0.000 0.199 50 E C 1.302 177.738 176.600 -0.272 0.000 1.008 50 E CA 2.019 58.335 56.400 -0.140 0.000 0.810 50 E CB -0.234 29.329 29.700 -0.230 0.000 0.739 50 E HN 0.762 nan 8.360 nan 0.000 0.456 51 H N -1.572 117.484 119.070 -0.023 0.000 2.562 51 H HA 0.200 4.760 4.556 0.006 0.000 0.267 51 H C -0.243 175.083 175.328 -0.003 0.000 0.959 51 H CA 0.869 56.857 56.048 -0.099 0.000 1.204 51 H CB 0.897 30.485 29.762 -0.290 0.000 1.430 51 H HN -0.103 nan 8.280 nan 0.000 0.545 52 T N 0.035 114.724 114.554 0.226 0.000 2.833 52 T HA 0.208 4.562 4.350 0.007 0.000 0.297 52 T C 0.470 175.381 174.700 0.352 0.000 1.015 52 T CA -0.451 61.864 62.100 0.359 0.000 0.963 52 T CB 1.206 70.308 68.868 0.389 0.000 0.955 52 T HN 0.301 nan 8.240 nan 0.000 0.449 53 S N 1.060 116.933 115.700 0.288 0.000 2.559 53 S HA 0.669 5.143 4.470 0.007 0.000 0.226 53 S C 0.445 175.156 174.600 0.186 0.000 1.000 53 S CA -0.342 57.970 58.200 0.187 0.000 0.948 53 S CB 0.465 63.701 63.200 0.059 0.000 0.870 53 S HN 0.855 nan 8.310 nan 0.000 0.497 54 A N 0.793 123.813 122.820 0.333 0.000 2.589 54 A HA 0.773 5.097 4.320 0.007 0.000 0.296 54 A C -1.507 176.241 177.584 0.274 0.000 1.062 54 A CA -0.758 51.474 52.037 0.325 0.000 0.686 54 A CB 0.979 20.083 19.000 0.174 0.000 1.282 54 A HN 0.377 nan 8.150 nan 0.000 0.404 55 I N 1.221 121.924 120.570 0.221 0.000 2.498 55 I HA 0.452 4.626 4.170 0.007 0.000 0.290 55 I C -0.209 175.917 176.117 0.015 0.000 1.032 55 I CA -0.493 60.837 61.300 0.051 0.000 1.073 55 I CB 2.270 40.250 38.000 -0.033 0.000 1.251 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.658 126.019 120.400 -0.065 0.000 2.221 56 K HA 0.722 5.046 4.320 0.007 0.000 0.258 56 K C -1.583 174.958 176.600 -0.099 0.000 0.944 56 K CA -0.536 55.712 56.287 -0.065 0.000 0.823 56 K CB 2.010 34.467 32.500 -0.073 0.000 1.113 56 K HN 0.409 nan 8.250 nan 0.000 0.431 57 V N 5.137 125.016 119.914 -0.058 0.000 2.409 57 V HA 0.464 4.588 4.120 0.007 0.000 0.291 57 V C -0.390 175.679 176.094 -0.042 0.000 1.020 57 V CA -0.844 61.421 62.300 -0.058 0.000 0.848 57 V CB 1.344 33.143 31.823 -0.042 0.000 0.990 57 V HN 0.774 nan 8.190 nan 0.000 0.430 58 R N 3.124 123.593 120.500 -0.051 0.000 2.514 58 R HA 0.808 5.152 4.340 0.007 0.000 0.301 58 R C 0.251 176.537 176.300 -0.022 0.000 0.962 58 R CA -0.256 55.827 56.100 -0.029 0.000 0.882 58 R CB 2.037 32.319 30.300 -0.030 0.000 1.143 58 R HN 1.094 nan 8.270 nan 0.000 0.452 59 G N 1.775 110.570 108.800 -0.009 0.000 2.619 59 G HA2 -0.201 3.763 3.960 0.007 0.000 0.686 59 G HA3 -0.201 3.763 3.960 0.007 0.000 0.686 59 G C -1.099 173.803 174.900 0.004 0.000 1.256 59 G CA -0.926 44.172 45.100 -0.004 0.000 0.826 59 G HN 0.534 nan 8.290 nan 0.000 0.619 60 K N 0.396 120.801 120.400 0.010 0.000 2.378 60 K HA 0.585 4.909 4.320 0.007 0.000 0.288 60 K C 0.341 176.960 176.600 0.031 0.000 1.057 60 K CA 0.486 56.785 56.287 0.021 0.000 0.971 60 K CB 0.092 32.604 32.500 0.020 0.000 0.975 60 K HN 1.556 nan 8.250 nan 0.000 0.475 61 A N 4.240 127.086 122.820 0.044 0.000 2.606 61 A HA 0.321 4.645 4.320 0.007 0.000 0.293 61 A C -2.160 175.492 177.584 0.113 0.000 1.082 61 A CA -0.763 51.314 52.037 0.066 0.000 0.685 61 A CB 0.837 19.855 19.000 0.030 0.000 1.284 61 A HN 0.708 nan 8.150 nan 0.000 0.408 62 Y N 1.334 121.633 120.300 -0.001 0.000 2.328 62 Y HA 0.731 5.284 4.550 0.005 0.000 0.337 62 Y C -0.792 175.110 175.900 0.003 0.000 1.008 62 Y CA -0.746 57.355 58.100 0.002 0.000 1.129 62 Y CB 0.818 39.280 38.460 0.003 0.000 1.185 62 Y HN 0.519 nan 8.280 nan 0.000 0.476 63 I N 6.391 126.668 120.570 -0.488 0.000 2.465 63 I HA 0.340 4.514 4.170 0.007 0.000 0.291 63 I C -0.972 174.846 176.117 -0.498 0.000 1.014 63 I CA -0.746 60.337 61.300 -0.361 0.000 1.093 63 I CB 1.970 39.862 38.000 -0.180 0.000 1.267 63 I HN 0.536 nan 8.210 nan 0.000 0.431 64 Q N 4.526 124.121 119.800 -0.341 0.000 2.312 64 Q HA 0.633 4.977 4.340 0.007 0.000 0.263 64 Q C -0.413 175.479 176.000 -0.179 0.000 0.995 64 Q CA -0.752 54.902 55.803 -0.249 0.000 0.853 64 Q CB 2.675 31.322 28.738 -0.152 0.000 1.300 64 Q HN 0.774 nan 8.270 nan 0.000 0.448 65 T N -2.502 111.944 114.554 -0.179 0.000 2.716 65 T HA 0.356 4.710 4.350 0.007 0.000 0.286 65 T C 0.592 175.135 174.700 -0.261 0.000 1.052 65 T CA -0.908 61.052 62.100 -0.234 0.000 1.024 65 T CB 1.420 70.171 68.868 -0.195 0.000 1.349 65 T HN 0.669 nan 8.240 nan 0.000 0.525 66 R N -0.541 119.727 120.500 -0.388 0.000 2.152 66 R HA -0.096 4.248 4.340 0.007 0.000 0.232 66 R C 1.220 177.382 176.300 -0.230 0.000 1.117 66 R CA 1.327 57.215 56.100 -0.353 0.000 0.981 66 R CB -0.364 29.657 30.300 -0.466 0.000 0.870 66 R HN 0.677 nan 8.270 nan 0.000 0.451 67 H N -1.125 117.908 119.070 -0.062 0.000 2.539 67 H HA 0.324 4.882 4.556 0.004 0.000 0.269 67 H C 0.923 176.227 175.328 -0.041 0.000 0.980 67 H CA 0.808 56.831 56.048 -0.042 0.000 1.152 67 H CB 0.808 30.551 29.762 -0.032 0.000 1.407 67 H HN 0.482 nan 8.280 nan 0.000 0.564 68 G N -0.056 108.755 108.800 0.019 0.000 2.270 68 G HA2 0.051 4.015 3.960 0.007 0.000 0.268 68 G HA3 0.051 4.015 3.960 0.007 0.000 0.268 68 G C -1.031 173.839 174.900 -0.051 0.000 1.312 68 G CA -0.382 44.718 45.100 0.001 0.000 1.050 68 G HN 0.369 nan 8.290 nan 0.000 0.474 69 V N -1.513 118.372 119.914 -0.049 0.000 2.815 69 V HA 0.963 5.087 4.120 0.007 0.000 0.314 69 V C 0.087 176.127 176.094 -0.090 0.000 1.064 69 V CA -0.810 61.413 62.300 -0.129 0.000 0.952 69 V CB 1.693 33.469 31.823 -0.078 0.000 1.020 69 V HN 1.641 nan 8.190 nan 0.000 0.439 70 I N 0.722 121.197 120.570 -0.158 0.000 2.882 70 I HA 0.534 4.708 4.170 0.007 0.000 0.298 70 I C -1.325 174.753 176.117 -0.065 0.000 1.462 70 I CA -0.339 60.922 61.300 -0.066 0.000 1.000 70 I CB 2.611 40.585 38.000 -0.044 0.000 1.340 70 I HN 0.903 nan 8.210 nan 0.000 0.462 71 E N 3.376 123.583 120.200 0.012 0.000 2.199 71 E HA 0.405 4.759 4.350 0.007 0.000 0.265 71 E C -0.895 175.720 176.600 0.025 0.000 0.882 71 E CA -0.648 55.779 56.400 0.045 0.000 0.759 71 E CB 1.999 31.761 29.700 0.102 0.000 1.148 71 E HN 0.585 nan 8.360 nan 0.000 0.412 72 S N 2.659 118.370 115.700 0.018 0.000 2.614 72 S HA 0.354 4.828 4.470 0.007 0.000 0.265 72 S C -0.068 174.545 174.600 0.022 0.000 1.303 72 S CA -0.749 57.459 58.200 0.014 0.000 1.000 72 S CB 1.205 64.408 63.200 0.004 0.000 0.935 72 S HN 0.450 nan 8.310 nan 0.000 0.551 73 E N -0.193 120.017 120.200 0.017 0.000 2.256 73 E HA 0.539 4.893 4.350 0.007 0.000 0.268 73 E C -0.022 176.586 176.600 0.012 0.000 0.877 73 E CA -0.914 55.496 56.400 0.017 0.000 0.757 73 E CB 2.038 31.749 29.700 0.017 0.000 1.183 73 E HN 0.781 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.011 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.105 45.100 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925