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 2rjv_1_A DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NYLSDEDFKA VFGMTRSAFA DATA SEQUENCE NLPLWKQQNL KKEKGLF 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.301 177.300 0.001 0.000 1.155 10 P CA 0.000 63.101 63.100 0.002 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726 11 T N 0.849 115.409 114.554 0.009 0.000 2.933 11 T HA 0.078 4.426 4.350 -0.003 0.000 0.306 11 T C 0.362 175.067 174.700 0.008 0.000 1.045 11 T CA 0.152 62.258 62.100 0.010 0.000 1.143 11 T CB 0.233 69.114 68.868 0.021 0.000 1.003 11 T HN 0.408 nan 8.240 nan 0.000 0.540 12 K N 3.283 123.683 120.400 -0.001 0.000 2.489 12 K HA 0.094 4.412 4.320 -0.003 0.000 0.278 12 K C 0.076 176.680 176.600 0.007 0.000 1.000 12 K CA -0.320 55.961 56.287 -0.009 0.000 1.012 12 K CB 0.208 32.699 32.500 -0.016 0.000 0.903 12 K HN 0.497 nan 8.250 nan 0.000 0.485 13 L N 3.555 124.777 121.223 -0.001 0.000 2.456 13 L HA 0.038 4.376 4.340 -0.003 0.000 0.272 13 L C 0.857 177.771 176.870 0.074 0.000 1.189 13 L CA 0.147 55.016 54.840 0.049 0.000 0.846 13 L CB 0.432 42.453 42.059 -0.065 0.000 1.111 13 L HN 0.753 nan 8.230 nan 0.000 0.475 14 E N 1.791 122.079 120.200 0.147 0.000 2.373 14 E HA 0.092 4.440 4.350 -0.003 0.000 0.267 14 E C -0.461 176.151 176.600 0.019 0.000 1.032 14 E CA -0.507 55.898 56.400 0.008 0.000 0.889 14 E CB 0.895 30.564 29.700 -0.051 0.000 0.984 14 E HN 0.625 nan 8.360 nan 0.000 0.425 15 T N 0.915 115.374 114.554 -0.159 0.000 2.929 15 T HA 0.565 4.913 4.350 -0.003 0.000 0.284 15 T C -0.507 173.991 174.700 -0.335 0.000 1.014 15 T CA -0.693 61.379 62.100 -0.047 0.000 1.051 15 T CB 0.569 69.435 68.868 -0.004 0.000 1.028 15 T HN 0.280 nan 8.240 nan 0.000 0.485 16 F N 0.613 120.631 119.950 0.114 0.000 2.576 16 F HA 0.571 5.097 4.527 -0.001 0.000 0.313 16 F C -2.448 173.391 175.800 0.065 0.000 1.078 16 F CA -2.659 55.386 58.000 0.075 0.000 0.921 16 F CB 1.616 40.654 39.000 0.062 0.000 1.232 16 F HN 0.394 nan 8.300 nan 0.000 0.459 17 P HA 0.007 nan 4.420 nan 0.000 0.267 17 P C 0.787 178.162 177.300 0.126 0.000 1.200 17 P CA -0.130 63.046 63.100 0.127 0.000 0.772 17 P CB 0.658 32.413 31.700 0.092 0.000 0.855 18 L N 3.134 124.406 121.223 0.081 0.000 2.013 18 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 18 L C 1.714 178.606 176.870 0.037 0.000 1.073 18 L CA 2.181 57.051 54.840 0.051 0.000 0.753 18 L CB -1.309 40.754 42.059 0.005 0.000 0.890 18 L HN 0.332 nan 8.230 nan 0.000 0.432 19 D N -1.386 119.032 120.400 0.030 0.000 2.182 19 D HA -0.166 4.472 4.640 -0.003 0.000 0.201 19 D C 2.108 178.423 176.300 0.025 0.000 0.986 19 D CA 1.284 55.296 54.000 0.019 0.000 0.847 19 D CB 0.062 40.871 40.800 0.016 0.000 0.942 19 D HN 0.263 nan 8.370 nan 0.000 0.467 20 V N 0.158 120.102 119.914 0.049 0.000 2.379 20 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 20 V C 2.516 178.613 176.094 0.004 0.000 1.044 20 V CA 1.102 63.427 62.300 0.042 0.000 1.036 20 V CB -0.371 31.514 31.823 0.103 0.000 0.664 20 V HN 0.294 nan 8.190 nan 0.000 0.453 21 L N -0.581 120.658 121.223 0.026 0.000 2.141 21 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 21 L C 2.328 179.196 176.870 -0.003 0.000 1.094 21 L CA 0.836 55.673 54.840 -0.005 0.000 0.763 21 L CB -0.471 41.624 42.059 0.061 0.000 0.908 21 L HN 0.205 nan 8.230 nan 0.000 0.437 22 V N -0.914 119.004 119.914 0.006 0.000 2.446 22 V HA -0.091 4.027 4.120 -0.003 0.000 0.244 22 V C 0.937 177.025 176.094 -0.010 0.000 1.039 22 V CA 1.198 63.499 62.300 0.001 0.000 1.045 22 V CB -0.275 31.545 31.823 -0.005 0.000 0.681 22 V HN 0.457 nan 8.190 nan 0.000 0.459 23 N N 0.765 119.458 118.700 -0.011 0.000 2.761 23 N HA 0.227 4.965 4.740 -0.003 0.000 0.317 23 N C -0.424 175.072 175.510 -0.022 0.000 1.546 23 N CA 0.152 53.193 53.050 -0.015 0.000 1.015 23 N CB 1.118 39.600 38.487 -0.008 0.000 1.343 23 N HN 0.313 nan 8.380 nan 0.000 0.504 24 T N 0.056 114.589 114.554 -0.036 0.000 2.861 24 T HA 0.493 4.841 4.350 -0.003 0.000 0.287 24 T C 0.089 174.757 174.700 -0.052 0.000 1.003 24 T CA -0.560 61.511 62.100 -0.047 0.000 0.977 24 T CB 2.252 71.076 68.868 -0.074 0.000 0.996 24 T HN 0.262 nan 8.240 nan 0.000 0.448 25 A N 1.925 124.718 122.820 -0.046 0.000 2.498 25 A HA 0.572 4.890 4.320 -0.003 0.000 0.239 25 A C 1.715 179.263 177.584 -0.060 0.000 1.068 25 A CA 0.205 52.214 52.037 -0.046 0.000 0.766 25 A CB -0.235 18.743 19.000 -0.037 0.000 1.003 25 A HN 1.116 nan 8.150 nan 0.000 0.497 26 A N 1.535 124.318 122.820 -0.062 0.000 1.892 26 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 26 A C 1.905 179.449 177.584 -0.067 0.000 1.188 26 A CA 1.945 53.939 52.037 -0.071 0.000 0.631 26 A CB -0.550 18.408 19.000 -0.070 0.000 0.822 26 A HN 0.968 nan 8.150 nan 0.000 0.447 27 E N -0.223 119.945 120.200 -0.053 0.000 2.268 27 E HA -0.189 4.160 4.350 -0.003 0.000 0.195 27 E C 0.046 176.617 176.600 -0.049 0.000 0.995 27 E CA 1.393 57.765 56.400 -0.046 0.000 0.836 27 E CB -0.417 29.262 29.700 -0.035 0.000 0.763 27 E HN 0.590 nan 8.360 nan 0.000 0.491 28 D N 0.701 121.067 120.400 -0.056 0.000 2.369 28 D HA 0.110 4.748 4.640 -0.003 0.000 0.211 28 D C 0.285 176.534 176.300 -0.086 0.000 1.077 28 D CA -0.339 53.627 54.000 -0.057 0.000 0.842 28 D CB 0.107 40.880 40.800 -0.045 0.000 0.947 28 D HN 0.108 nan 8.370 nan 0.000 0.509 29 L N 2.317 123.474 121.223 -0.110 0.000 2.490 29 L HA 0.175 4.513 4.340 -0.003 0.000 0.274 29 L C -2.124 174.632 176.870 -0.190 0.000 1.201 29 L CA -1.016 53.720 54.840 -0.173 0.000 0.869 29 L CB 0.138 42.090 42.059 -0.178 0.000 1.123 29 L HN -0.243 nan 8.230 nan 0.000 0.484 30 P HA 0.004 nan 4.420 nan 0.000 0.264 30 P C -0.039 177.152 177.300 -0.182 0.000 1.183 30 P CA 0.051 63.023 63.100 -0.214 0.000 0.763 30 P CB 0.329 31.813 31.700 -0.360 0.000 0.807 31 R N 2.548 122.997 120.500 -0.085 0.000 2.159 31 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 31 R C 1.700 177.963 176.300 -0.062 0.000 1.131 31 R CA 1.846 57.908 56.100 -0.063 0.000 0.982 31 R CB -1.250 29.037 30.300 -0.023 0.000 0.868 31 R HN 0.524 nan 8.270 nan 0.000 0.453 32 G N 1.000 109.772 108.800 -0.046 0.000 2.920 32 G HA2 0.116 4.074 3.960 -0.003 0.000 0.208 32 G HA3 0.116 4.074 3.960 -0.003 0.000 0.208 32 G C 0.076 174.886 174.900 -0.150 0.000 1.159 32 G CA -0.184 44.913 45.100 -0.004 0.000 0.784 32 G HN 0.114 nan 8.290 nan 0.000 0.535 33 V N 1.538 121.215 119.914 -0.396 0.000 2.383 33 V HA 0.175 4.293 4.120 -0.003 0.000 0.275 33 V C -0.487 175.364 176.094 -0.405 0.000 1.036 33 V CA -1.211 60.576 62.300 -0.854 0.000 0.889 33 V CB 1.604 32.900 31.823 -0.877 0.000 0.985 33 V HN 0.151 nan 8.190 nan 0.000 0.459 34 D N 8.490 128.777 120.400 -0.189 0.000 2.346 34 D HA 0.129 4.767 4.640 -0.003 0.000 0.260 34 D C -1.065 175.261 176.300 0.043 0.000 1.252 34 D CA -1.882 52.151 54.000 0.054 0.000 0.895 34 D CB 1.820 42.757 40.800 0.228 0.000 1.097 34 D HN 0.274 nan 8.370 nan 0.000 0.489 35 P HA -0.084 nan 4.420 nan 0.000 0.225 35 P C 0.731 178.099 177.300 0.114 0.000 1.148 35 P CA 0.519 63.623 63.100 0.007 0.000 0.779 35 P CB 0.402 32.074 31.700 -0.046 0.000 0.780 36 S N -0.739 115.072 115.700 0.185 0.000 2.575 36 S HA 0.147 4.615 4.470 -0.003 0.000 0.215 36 S C 1.074 175.877 174.600 0.338 0.000 0.966 36 S CA 0.072 58.482 58.200 0.349 0.000 0.911 36 S CB -0.042 63.343 63.200 0.308 0.000 0.780 36 S HN 0.090 nan 8.310 nan 0.000 0.514 37 R N 0.681 121.359 120.500 0.296 0.000 2.711 37 R HA 0.287 4.625 4.340 -0.003 0.000 0.350 37 R C 0.296 176.833 176.300 0.395 0.000 1.146 37 R CA -0.176 56.106 56.100 0.303 0.000 1.190 37 R CB 0.001 30.455 30.300 0.255 0.000 1.312 37 R HN 0.205 nan 8.270 nan 0.000 0.635 38 K N 1.136 121.749 120.400 0.354 0.000 2.152 38 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 38 K C 1.686 178.530 176.600 0.407 0.000 1.048 38 K CA 1.602 58.110 56.287 0.368 0.000 0.933 38 K CB 0.319 32.955 32.500 0.227 0.000 0.721 38 K HN 0.287 nan 8.250 nan 0.000 0.447 39 E N 1.108 121.504 120.200 0.327 0.000 2.204 39 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 39 E C 1.009 177.781 176.600 0.287 0.000 0.990 39 E CA 1.198 57.792 56.400 0.322 0.000 0.821 39 E CB -0.351 29.431 29.700 0.138 0.000 0.750 39 E HN 0.224 nan 8.360 nan 0.000 0.477 40 N N 0.185 118.962 118.700 0.127 0.000 2.520 40 N HA -0.094 4.644 4.740 -0.003 0.000 0.185 40 N C 0.473 175.773 175.510 -0.350 0.000 1.068 40 N CA 0.768 53.708 53.050 -0.183 0.000 0.911 40 N CB -0.241 38.005 38.487 -0.401 0.000 0.961 40 N HN 0.382 nan 8.380 nan 0.000 0.446 41 Y N -0.164 120.246 120.300 0.183 0.000 2.507 41 Y HA 0.352 4.900 4.550 -0.003 0.000 0.254 41 Y C 0.616 176.655 175.900 0.232 0.000 1.171 41 Y CA -0.378 57.859 58.100 0.227 0.000 1.238 41 Y CB 0.214 38.858 38.460 0.307 0.000 1.148 41 Y HN -0.138 nan 8.280 nan 0.000 0.525 42 L N 0.692 122.093 121.223 0.296 0.000 2.395 42 L HA 0.261 4.599 4.340 -0.003 0.000 0.269 42 L C 0.865 177.842 176.870 0.180 0.000 1.133 42 L CA -0.740 54.250 54.840 0.250 0.000 0.812 42 L CB 0.921 43.147 42.059 0.279 0.000 1.125 42 L HN 0.143 nan 8.230 nan 0.000 0.452 43 S N -0.089 115.692 115.700 0.135 0.000 2.589 43 S HA 0.011 4.479 4.470 -0.003 0.000 0.265 43 S C 0.574 175.241 174.600 0.111 0.000 1.342 43 S CA -0.672 57.580 58.200 0.086 0.000 1.005 43 S CB 0.800 64.036 63.200 0.060 0.000 0.909 43 S HN 0.591 nan 8.310 nan 0.000 0.555 44 D N 0.632 121.072 120.400 0.067 0.000 2.149 44 D HA -0.129 4.510 4.640 -0.003 0.000 0.198 44 D C 1.770 178.141 176.300 0.118 0.000 0.990 44 D CA 1.592 55.637 54.000 0.075 0.000 0.839 44 D CB -0.369 40.441 40.800 0.017 0.000 0.948 44 D HN 0.875 nan 8.370 nan 0.000 0.460 45 E N 0.558 120.807 120.200 0.081 0.000 2.051 45 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 45 E C 1.213 177.860 176.600 0.077 0.000 0.991 45 E CA 1.124 57.565 56.400 0.068 0.000 0.799 45 E CB 0.166 29.890 29.700 0.040 0.000 0.748 45 E HN 0.052 nan 8.360 nan 0.000 0.449 46 D N -0.184 120.267 120.400 0.084 0.000 2.144 46 D HA -0.134 4.504 4.640 -0.003 0.000 0.200 46 D C 1.630 177.969 176.300 0.065 0.000 0.978 46 D CA 0.643 54.677 54.000 0.056 0.000 0.833 46 D CB -0.380 40.457 40.800 0.062 0.000 0.961 46 D HN 0.214 nan 8.370 nan 0.000 0.470 47 F N 1.758 121.736 119.950 0.046 0.000 2.102 47 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 47 F C 2.272 178.134 175.800 0.104 0.000 1.105 47 F CA 1.529 59.602 58.000 0.122 0.000 1.239 47 F CB 0.081 39.134 39.000 0.088 0.000 0.991 47 F HN -0.201 nan 8.300 nan 0.000 0.474 48 K N 0.314 120.894 120.400 0.300 0.000 2.057 48 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 48 K C 2.164 178.783 176.600 0.033 0.000 1.049 48 K CA 1.303 57.703 56.287 0.188 0.000 0.931 48 K CB -0.418 32.170 32.500 0.147 0.000 0.714 48 K HN 0.327 nan 8.250 nan 0.000 0.440 49 A N 0.560 123.371 122.820 -0.015 0.000 1.898 49 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 49 A C 2.214 179.690 177.584 -0.179 0.000 1.181 49 A CA 1.491 53.484 52.037 -0.073 0.000 0.620 49 A CB -0.472 18.492 19.000 -0.059 0.000 0.819 49 A HN 0.179 nan 8.150 nan 0.000 0.442 50 V N -1.699 118.023 119.914 -0.319 0.000 2.323 50 V HA -0.146 3.972 4.120 -0.003 0.000 0.244 50 V C 2.154 177.773 176.094 -0.792 0.000 1.041 50 V CA 1.914 63.842 62.300 -0.620 0.000 1.025 50 V CB -0.774 30.497 31.823 -0.919 0.000 0.656 50 V HN 0.563 nan 8.190 nan 0.000 0.451 51 F N 0.097 119.794 119.950 -0.421 0.000 2.582 51 F HA 0.435 4.960 4.527 -0.005 0.000 0.290 51 F C 1.993 177.696 175.800 -0.161 0.000 1.115 51 F CA 0.683 58.445 58.000 -0.397 0.000 1.445 51 F CB -0.520 37.978 39.000 -0.837 0.000 1.126 51 F HN 0.252 nan 8.300 nan 0.000 0.574 52 G N 1.435 110.259 108.800 0.039 0.000 2.153 52 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.252 52 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.252 52 G C 0.156 175.130 174.900 0.123 0.000 0.994 52 G CA 0.694 45.835 45.100 0.069 0.000 0.698 52 G HN 0.421 nan 8.290 nan 0.000 0.521 53 M N -1.866 117.855 119.600 0.202 0.000 2.755 53 M HA 0.744 5.222 4.480 -0.003 0.000 0.273 53 M C 0.238 176.720 176.300 0.304 0.000 1.278 53 M CA -0.393 55.034 55.300 0.212 0.000 0.819 53 M CB 1.081 33.808 32.600 0.212 0.000 1.694 53 M HN 0.557 nan 8.290 nan 0.000 0.460 54 T N -1.424 113.249 114.554 0.199 0.000 2.813 54 T HA 0.387 4.735 4.350 -0.003 0.000 0.297 54 T C 0.785 175.544 174.700 0.099 0.000 1.036 54 T CA -0.398 61.775 62.100 0.122 0.000 1.044 54 T CB 1.075 69.963 68.868 0.033 0.000 0.993 54 T HN 0.822 nan 8.240 nan 0.000 0.535 55 R N 0.644 120.992 120.500 -0.254 0.000 2.096 55 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 55 R C 2.932 179.171 176.300 -0.102 0.000 1.127 55 R CA 1.685 57.498 56.100 -0.479 0.000 0.968 55 R CB -0.553 29.325 30.300 -0.704 0.000 0.861 55 R HN 0.891 nan 8.270 nan 0.000 0.440 56 S N 0.534 116.187 115.700 -0.078 0.000 2.387 56 S HA -0.025 4.443 4.470 -0.003 0.000 0.226 56 S C 2.239 176.837 174.600 -0.002 0.000 1.026 56 S CA 0.761 58.936 58.200 -0.041 0.000 0.972 56 S CB -0.088 63.083 63.200 -0.048 0.000 0.814 56 S HN 0.346 nan 8.310 nan 0.000 0.477 57 A N 1.384 124.226 122.820 0.038 0.000 1.902 57 A HA 0.063 4.381 4.320 -0.003 0.000 0.217 57 A C 1.954 179.574 177.584 0.059 0.000 1.181 57 A CA 1.423 53.488 52.037 0.046 0.000 0.623 57 A CB -1.126 17.920 19.000 0.078 0.000 0.818 57 A HN 0.542 nan 8.150 nan 0.000 0.443 58 F N 1.041 120.981 119.950 -0.017 0.000 2.134 58 F HA -0.085 4.439 4.527 -0.005 0.000 0.299 58 F C 2.481 178.212 175.800 -0.114 0.000 1.097 58 F CA 1.216 59.178 58.000 -0.063 0.000 1.264 58 F CB -0.393 38.604 39.000 -0.004 0.000 1.001 58 F HN 0.233 nan 8.300 nan 0.000 0.479 59 A N -0.080 122.712 122.820 -0.047 0.000 2.070 59 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 59 A C 1.774 179.243 177.584 -0.193 0.000 1.159 59 A CA 1.695 53.646 52.037 -0.143 0.000 0.656 59 A CB -0.742 18.224 19.000 -0.056 0.000 0.800 59 A HN 0.485 nan 8.150 nan 0.000 0.453 60 N N -0.341 118.262 118.700 -0.161 0.000 2.463 60 N HA 0.136 4.874 4.740 -0.003 0.000 0.181 60 N C 0.287 175.668 175.510 -0.214 0.000 1.078 60 N CA 0.175 53.134 53.050 -0.151 0.000 0.902 60 N CB -0.234 38.197 38.487 -0.094 0.000 0.970 60 N HN 0.459 nan 8.380 nan 0.000 0.451 61 L N 1.400 122.431 121.223 -0.320 0.000 2.452 61 L HA 0.226 4.564 4.340 -0.003 0.000 0.267 61 L C -1.882 174.706 176.870 -0.471 0.000 1.188 61 L CA -1.600 52.997 54.840 -0.405 0.000 0.821 61 L CB 0.088 41.831 42.059 -0.526 0.000 1.102 61 L HN -0.179 nan 8.230 nan 0.000 0.470 62 P HA -0.059 nan 4.420 nan 0.000 0.267 62 P C 0.424 177.321 177.300 -0.670 0.000 1.200 62 P CA -0.317 62.425 63.100 -0.597 0.000 0.772 62 P CB 0.571 31.740 31.700 -0.885 0.000 0.855 63 L N 4.301 125.286 121.223 -0.396 0.000 2.043 63 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 63 L C 1.904 178.592 176.870 -0.302 0.000 1.075 63 L CA 1.770 56.429 54.840 -0.302 0.000 0.752 63 L CB -1.422 40.564 42.059 -0.121 0.000 0.891 63 L HN 0.583 nan 8.230 nan 0.000 0.432 64 W N -0.824 120.386 121.300 -0.150 0.000 2.374 64 W HA -0.191 4.467 4.660 -0.004 0.000 0.288 64 W C 2.001 178.439 176.519 -0.135 0.000 1.218 64 W CA 1.016 58.283 57.345 -0.130 0.000 1.245 64 W CB -0.977 28.440 29.460 -0.072 0.000 1.126 64 W HN 0.185 nan 8.180 nan 0.000 0.545 65 K N 1.114 121.026 120.400 -0.813 0.000 2.116 65 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 65 K C 2.284 178.651 176.600 -0.388 0.000 1.052 65 K CA 1.706 57.609 56.287 -0.640 0.000 0.952 65 K CB -0.626 31.274 32.500 -0.999 0.000 0.729 65 K HN 0.178 nan 8.250 nan 0.000 0.446 66 Q N 0.029 119.505 119.800 -0.540 0.000 2.061 66 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 66 Q C 2.217 178.111 176.000 -0.177 0.000 0.984 66 Q CA 1.893 57.360 55.803 -0.560 0.000 0.846 66 Q CB -0.108 28.150 28.738 -0.799 0.000 0.902 66 Q HN 0.443 nan 8.270 nan 0.000 0.421 67 Q N 0.148 119.758 119.800 -0.316 0.000 2.084 67 Q HA -0.137 4.201 4.340 -0.003 0.000 0.202 67 Q C 1.833 177.783 176.000 -0.082 0.000 0.978 67 Q CA 1.112 56.635 55.803 -0.467 0.000 0.844 67 Q CB -0.024 28.262 28.738 -0.753 0.000 0.898 67 Q HN 0.355 nan 8.270 nan 0.000 0.426 68 N N 0.624 119.334 118.700 0.017 0.000 2.166 68 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 68 N C 1.767 177.356 175.510 0.133 0.000 1.019 68 N CA 0.947 54.069 53.050 0.119 0.000 0.856 68 N CB -0.207 38.380 38.487 0.167 0.000 0.993 68 N HN 0.195 nan 8.380 nan 0.000 0.426 69 L N 0.900 122.207 121.223 0.139 0.000 2.046 69 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 69 L C 2.128 179.142 176.870 0.240 0.000 1.077 69 L CA 1.230 56.194 54.840 0.207 0.000 0.747 69 L CB -0.227 42.031 42.059 0.331 0.000 0.896 69 L HN 0.104 nan 8.230 nan 0.000 0.432 70 K N -0.015 120.565 120.400 0.299 0.000 2.147 70 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 70 K C 2.094 178.840 176.600 0.244 0.000 1.049 70 K CA 1.157 57.630 56.287 0.309 0.000 0.936 70 K CB -0.011 32.708 32.500 0.364 0.000 0.722 70 K HN 0.213 nan 8.250 nan 0.000 0.446 71 K N 0.731 121.281 120.400 0.251 0.000 2.032 71 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 71 K C 1.914 178.592 176.600 0.130 0.000 1.048 71 K CA 1.379 57.800 56.287 0.223 0.000 0.927 71 K CB 0.009 32.645 32.500 0.226 0.000 0.712 71 K HN 0.094 nan 8.250 nan 0.000 0.441 72 E N 0.973 121.236 120.200 0.105 0.000 2.150 72 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 72 E C 1.379 177.996 176.600 0.029 0.000 0.985 72 E CA 1.184 57.620 56.400 0.059 0.000 0.814 72 E CB -0.013 29.717 29.700 0.050 0.000 0.752 72 E HN 0.313 nan 8.360 nan 0.000 0.466 73 K N -0.300 120.114 120.400 0.024 0.000 2.444 73 K HA 0.125 4.443 4.320 -0.003 0.000 0.193 73 K C 0.912 177.505 176.600 -0.012 0.000 1.024 73 K CA 0.475 56.739 56.287 -0.038 0.000 1.077 73 K CB 0.363 32.786 32.500 -0.129 0.000 0.833 73 K HN 0.192 nan 8.250 nan 0.000 0.517 74 G N 1.377 110.198 108.800 0.035 0.000 2.143 74 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.248 74 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.248 74 G C 0.452 175.388 174.900 0.060 0.000 0.991 74 G CA 0.047 45.169 45.100 0.036 0.000 0.689 74 G HN 0.316 nan 8.290 nan 0.000 0.522 75 L N -1.775 119.518 121.223 0.117 0.000 2.808 75 L HA 0.642 4.980 4.340 -0.003 0.000 0.246 75 L C 0.519 177.563 176.870 0.289 0.000 1.153 75 L CA -0.138 54.805 54.840 0.171 0.000 0.956 75 L CB 0.255 42.430 42.059 0.193 0.000 1.270 75 L HN 0.268 nan 8.230 nan 0.000 0.528 76 F N 0.000 120.001 119.950 0.085 0.000 2.286 76 F HA 0.000 4.527 4.527 0.000 0.000 0.279 76 F CA 0.000 58.051 58.000 0.085 0.000 1.383 76 F CB 0.000 39.070 39.000 0.116 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574