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 1l6l_1_W DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQXEXKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQXATQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.587 177.584 0.004 0.000 0.000 2 A CA 0.000 52.039 52.037 0.004 0.000 0.000 2 A CB 0.000 19.002 19.000 0.003 0.000 0.000 3 K N 0.260 120.663 120.400 0.005 0.000 5.420 3 K HA -0.141 4.179 4.320 -0.000 0.000 0.407 3 K C -0.563 176.041 176.600 0.006 0.000 1.074 3 K CA 1.758 58.048 56.287 0.006 0.000 1.247 3 K CB -1.174 31.329 32.500 0.005 0.000 1.725 3 K HN 0.899 nan 8.250 nan 0.000 0.408 4 E N 2.279 122.483 120.200 0.008 0.000 2.531 4 E HA 0.223 4.573 4.350 -0.000 0.000 0.323 4 E C -2.578 174.029 176.600 0.012 0.000 0.908 4 E CA -1.640 54.766 56.400 0.009 0.000 0.792 4 E CB 1.067 30.772 29.700 0.008 0.000 1.360 4 E HN 0.020 nan 8.360 nan 0.000 0.394 5 P HA 0.116 nan 4.420 nan 0.000 0.244 5 P C -0.567 176.746 177.300 0.022 0.000 1.723 5 P CA 0.080 63.190 63.100 0.018 0.000 1.110 5 P CB -0.135 31.575 31.700 0.018 0.000 1.972 6 C N 2.095 121.407 119.300 0.021 0.000 3.359 6 C HA 0.145 4.605 4.460 -0.000 0.000 0.279 6 C C 1.446 176.450 174.990 0.022 0.000 2.476 6 C CA -0.292 58.740 59.018 0.024 0.000 1.566 6 C CB -0.720 27.031 27.740 0.018 0.000 3.185 6 C HN 0.306 nan 8.230 nan 0.000 0.435 7 V N 1.475 121.404 119.914 0.025 0.000 3.444 7 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 7 V C 1.819 177.925 176.094 0.020 0.000 1.188 7 V CA 1.899 64.212 62.300 0.021 0.000 1.168 7 V CB -0.221 31.616 31.823 0.023 0.000 0.810 7 V HN 0.702 nan 8.190 nan 0.000 0.500 8 E N 0.734 120.954 120.200 0.034 0.000 2.396 8 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 8 E C 2.296 178.901 176.600 0.008 0.000 1.023 8 E CA 1.266 57.692 56.400 0.043 0.000 0.857 8 E CB -0.333 29.420 29.700 0.088 0.000 0.775 8 E HN 0.893 nan 8.360 nan 0.000 0.525 9 S N -0.082 115.617 115.700 -0.002 0.000 2.356 9 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 9 S C 1.862 176.427 174.600 -0.058 0.000 1.032 9 S CA 0.975 59.163 58.200 -0.020 0.000 1.005 9 S CB -0.316 62.875 63.200 -0.015 0.000 0.867 9 S HN 0.275 nan 8.310 nan 0.000 0.449 10 L N 0.758 121.943 121.223 -0.063 0.000 2.354 10 L HA 0.201 4.541 4.340 -0.000 0.000 0.212 10 L C 2.365 179.130 176.870 -0.176 0.000 1.091 10 L CA 0.177 54.946 54.840 -0.119 0.000 0.828 10 L CB -0.276 41.742 42.059 -0.068 0.000 0.973 10 L HN 0.206 nan 8.230 nan 0.000 0.461 11 V N -0.041 119.821 119.914 -0.086 0.000 2.667 11 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 11 V C 2.632 178.394 176.094 -0.554 0.000 1.065 11 V CA 1.777 64.005 62.300 -0.121 0.000 1.083 11 V CB -0.409 31.335 31.823 -0.132 0.000 0.692 11 V HN 0.585 nan 8.190 nan 0.000 0.468 12 S N 0.107 115.607 115.700 -0.333 0.000 2.419 12 S HA -0.273 4.197 4.470 -0.000 0.000 0.233 12 S C 1.829 176.309 174.600 -0.200 0.000 1.016 12 S CA 1.336 59.418 58.200 -0.197 0.000 0.974 12 S CB -0.416 62.788 63.200 0.007 0.000 0.786 12 S HN 0.709 nan 8.310 nan 0.000 0.492 13 Q N -0.148 119.481 119.800 -0.285 0.000 2.172 13 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 13 Q C 1.705 177.527 176.000 -0.298 0.000 0.964 13 Q CA 1.408 57.038 55.803 -0.288 0.000 0.855 13 Q CB -0.391 28.120 28.738 -0.377 0.000 0.918 13 Q HN 0.750 nan 8.270 nan 0.000 0.444 14 Y N -0.476 119.652 120.300 -0.286 0.000 2.224 14 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 14 Y C 1.847 177.682 175.900 -0.109 0.000 1.146 14 Y CA 0.939 58.898 58.100 -0.235 0.000 1.182 14 Y CB -0.168 38.106 38.460 -0.309 0.000 0.983 14 Y HN 0.100 nan 8.280 nan 0.000 0.524 15 F N -0.132 119.880 119.950 0.104 0.000 2.186 15 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 15 F C 2.283 178.070 175.800 -0.021 0.000 1.090 15 F CA 0.749 58.771 58.000 0.038 0.000 1.307 15 F CB -0.368 38.651 39.000 0.031 0.000 1.019 15 F HN 0.088 nan 8.300 nan 0.000 0.489 16 Q N -0.106 119.763 119.800 0.115 0.000 2.119 16 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 16 Q C 2.069 178.018 176.000 -0.084 0.000 0.972 16 Q CA 1.850 57.659 55.803 0.010 0.000 0.847 16 Q CB -0.403 28.320 28.738 -0.026 0.000 0.903 16 Q HN 0.329 nan 8.270 nan 0.000 0.433 17 T N 0.461 114.941 114.554 -0.123 0.000 2.821 17 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 17 T C 2.023 176.383 174.700 -0.566 0.000 1.046 17 T CA 1.104 63.029 62.100 -0.293 0.000 1.139 17 T CB -0.092 68.671 68.868 -0.176 0.000 0.871 17 T HN 0.049 nan 8.240 nan 0.000 0.454 18 V N 1.154 120.925 119.914 -0.238 0.000 2.379 18 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 18 V C 2.827 178.866 176.094 -0.092 0.000 1.044 18 V CA 1.985 64.206 62.300 -0.131 0.000 1.036 18 V CB -0.977 30.905 31.823 0.100 0.000 0.664 18 V HN 0.490 nan 8.190 nan 0.000 0.453 19 T N -0.777 113.746 114.554 -0.052 0.000 2.915 19 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 19 T C 1.556 176.236 174.700 -0.034 0.000 1.071 19 T CA 1.498 63.590 62.100 -0.014 0.000 1.132 19 T CB -0.418 68.453 68.868 0.004 0.000 0.878 19 T HN 0.486 nan 8.240 nan 0.000 0.479 20 D N -0.034 120.290 120.400 -0.126 0.000 2.178 20 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 20 D C 1.649 177.963 176.300 0.024 0.000 0.974 20 D CA 1.104 55.048 54.000 -0.092 0.000 0.841 20 D CB -0.334 40.367 40.800 -0.165 0.000 0.953 20 D HN 0.628 nan 8.370 nan 0.000 0.478 21 Y N 0.589 120.910 120.300 0.035 0.000 2.242 21 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 21 Y C 2.648 178.564 175.900 0.026 0.000 1.137 21 Y CA 0.532 58.650 58.100 0.030 0.000 1.181 21 Y CB -0.123 38.357 38.460 0.034 0.000 0.989 21 Y HN 0.009 nan 8.280 nan 0.000 0.527 22 G N 0.114 109.017 108.800 0.171 0.000 2.484 22 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 22 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 22 G C 1.481 176.426 174.900 0.075 0.000 1.130 22 G CA 0.333 45.495 45.100 0.104 0.000 0.784 22 G HN 0.308 nan 8.290 nan 0.000 0.543 23 K N 0.499 120.940 120.400 0.068 0.000 2.217 23 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 23 K C 1.779 178.413 176.600 0.057 0.000 1.051 23 K CA 1.031 57.348 56.287 0.049 0.000 0.952 23 K CB 0.057 32.578 32.500 0.034 0.000 0.736 23 K HN 0.150 nan 8.250 nan 0.000 0.453 24 D N 1.083 121.531 120.400 0.079 0.000 2.178 24 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 24 D C 1.815 178.149 176.300 0.057 0.000 0.974 24 D CA 1.014 55.057 54.000 0.072 0.000 0.841 24 D CB 0.050 40.907 40.800 0.095 0.000 0.953 24 D HN 0.183 nan 8.370 nan 0.000 0.478 25 L N 0.243 121.502 121.223 0.060 0.000 2.341 25 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 25 L C 2.474 179.369 176.870 0.041 0.000 1.115 25 L CA 0.173 55.041 54.840 0.047 0.000 0.820 25 L CB -0.228 41.859 42.059 0.048 0.000 0.944 25 L HN -0.020 nan 8.230 nan 0.000 0.452 26 M N 0.218 119.844 119.600 0.042 0.000 2.229 26 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 26 M C 1.884 178.204 176.300 0.035 0.000 1.063 26 M CA 1.749 57.070 55.300 0.035 0.000 1.114 26 M CB 0.067 32.687 32.600 0.033 0.000 1.387 26 M HN 0.226 nan 8.290 nan 0.000 0.420 27 E N 0.099 120.321 120.200 0.037 0.000 2.152 27 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 27 E C 0.671 177.294 176.600 0.039 0.000 0.983 27 E CA 0.781 57.203 56.400 0.037 0.000 0.818 27 E CB 0.075 29.797 29.700 0.035 0.000 0.758 27 E HN 0.498 nan 8.360 nan 0.000 0.467 28 K N 0.778 121.200 120.400 0.037 0.000 2.827 28 K HA 0.135 4.455 4.320 -0.000 0.000 0.222 28 K C 0.439 177.058 176.600 0.033 0.000 1.114 28 K CA -0.072 56.236 56.287 0.035 0.000 1.206 28 K CB 1.111 33.630 32.500 0.031 0.000 1.035 28 K HN -0.056 nan 8.250 nan 0.000 0.464 29 V N -0.882 119.053 119.914 0.034 0.000 3.157 29 V HA 0.012 4.132 4.120 -0.000 0.000 0.253 29 V C 1.062 177.174 176.094 0.031 0.000 1.637 29 V CA 0.402 62.720 62.300 0.030 0.000 1.058 29 V CB 0.433 32.273 31.823 0.027 0.000 0.917 29 V HN 0.164 nan 8.190 nan 0.000 0.417 30 K N 0.904 121.325 120.400 0.035 0.000 2.067 30 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 30 K C 2.124 178.750 176.600 0.044 0.000 1.048 30 K CA 1.630 57.939 56.287 0.036 0.000 0.954 30 K CB -0.136 32.387 32.500 0.037 0.000 0.737 30 K HN 0.602 nan 8.250 nan 0.000 0.444 31 S N 0.709 116.442 115.700 0.056 0.000 2.421 31 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 31 S C -1.202 173.440 174.600 0.070 0.000 1.035 31 S CA 0.045 58.289 58.200 0.073 0.000 0.953 31 S CB -1.013 62.246 63.200 0.099 0.000 0.810 31 S HN -0.029 nan 8.310 nan 0.000 0.497 32 P HA -0.093 nan 4.420 nan 0.000 0.220 32 P C 1.042 178.372 177.300 0.049 0.000 1.144 32 P CA 1.279 64.411 63.100 0.054 0.000 0.800 32 P CB -0.197 31.528 31.700 0.041 0.000 0.772 33 E N -0.922 119.302 120.200 0.040 0.000 2.118 33 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 33 E C 0.960 177.577 176.600 0.029 0.000 0.992 33 E CA 0.879 57.295 56.400 0.028 0.000 0.804 33 E CB -0.239 29.472 29.700 0.019 0.000 0.741 33 E HN 0.311 nan 8.360 nan 0.000 0.458 34 L N 0.522 121.770 121.223 0.041 0.000 3.347 34 L HA 0.194 4.534 4.340 -0.000 0.000 0.306 34 L C 0.302 177.261 176.870 0.147 0.000 1.301 34 L CA -0.376 54.487 54.840 0.039 0.000 0.985 34 L CB 0.690 42.727 42.059 -0.037 0.000 1.400 34 L HN 0.026 nan 8.230 nan 0.000 0.601 40 S N 0.822 116.449 115.700 -0.122 0.000 2.370 40 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 40 S C 1.883 176.403 174.600 -0.134 0.000 1.033 40 S CA 1.131 59.218 58.200 -0.189 0.000 1.011 40 S CB -0.694 62.293 63.200 -0.354 0.000 0.852 40 S HN 0.354 nan 8.310 nan 0.000 0.457 41 Y N 0.439 120.681 120.300 -0.097 0.000 2.242 41 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 41 Y C 2.108 177.871 175.900 -0.228 0.000 1.137 41 Y CA 0.746 58.714 58.100 -0.221 0.000 1.181 41 Y CB -0.474 37.755 38.460 -0.385 0.000 0.989 41 Y HN 0.238 nan 8.280 nan 0.000 0.527 42 F N 0.329 120.358 119.950 0.132 0.000 2.325 42 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 42 F C 2.000 177.829 175.800 0.048 0.000 1.090 42 F CA 1.075 59.121 58.000 0.077 0.000 1.392 42 F CB -0.164 38.866 39.000 0.050 0.000 1.053 42 F HN 0.088 nan 8.300 nan 0.000 0.521 43 E N 0.345 120.658 120.200 0.190 0.000 2.086 43 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 43 E C 1.986 178.633 176.600 0.078 0.000 0.975 43 E CA 0.662 57.128 56.400 0.110 0.000 0.813 43 E CB -0.090 29.652 29.700 0.071 0.000 0.768 43 E HN 0.347 nan 8.360 nan 0.000 0.457 44 K N 0.929 121.372 120.400 0.071 0.000 2.097 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 44 K C 2.453 179.084 176.600 0.052 0.000 1.049 44 K CA 1.523 57.845 56.287 0.059 0.000 0.933 44 K CB -0.112 32.433 32.500 0.076 0.000 0.717 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 S N 1.506 117.242 115.700 0.059 0.000 2.368 45 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 45 S C 1.783 176.414 174.600 0.051 0.000 1.030 45 S CA 1.014 59.242 58.200 0.046 0.000 0.999 45 S CB -0.178 63.052 63.200 0.049 0.000 0.844 45 S HN 0.224 nan 8.310 nan 0.000 0.459 46 K N 1.172 121.611 120.400 0.066 0.000 2.211 46 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 46 K C 1.847 178.469 176.600 0.037 0.000 1.050 46 K CA 1.204 57.523 56.287 0.054 0.000 0.945 46 K CB -0.128 32.409 32.500 0.062 0.000 0.732 46 K HN 0.571 nan 8.250 nan 0.000 0.451 47 E N 0.490 120.712 120.200 0.036 0.000 2.511 47 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 47 E C 1.323 177.935 176.600 0.019 0.000 1.066 47 E CA 0.446 56.861 56.400 0.025 0.000 0.871 47 E CB 0.282 29.996 29.700 0.024 0.000 0.863 47 E HN 0.348 nan 8.360 nan 0.000 0.520 48 Q N -0.665 119.148 119.800 0.021 0.000 2.431 48 Q HA 0.094 4.433 4.340 -0.000 0.000 0.244 48 Q C 1.874 177.882 176.000 0.014 0.000 0.880 48 Q CA -0.127 55.685 55.803 0.015 0.000 0.954 48 Q CB 0.527 29.273 28.738 0.013 0.000 1.105 48 Q HN 0.147 nan 8.270 nan 0.000 0.558 49 L N 0.446 121.681 121.223 0.019 0.000 2.007 49 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 49 L C 2.148 179.027 176.870 0.015 0.000 1.073 49 L CA 1.888 56.739 54.840 0.019 0.000 0.744 49 L CB -1.194 40.880 42.059 0.025 0.000 0.898 49 L HN 0.258 nan 8.230 nan 0.000 0.435 50 T N 0.597 115.161 114.554 0.016 0.000 2.701 50 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 50 T C -0.486 174.219 174.700 0.007 0.000 1.040 50 T CA 1.243 63.350 62.100 0.012 0.000 1.147 50 T CB -1.153 67.723 68.868 0.013 0.000 0.865 50 T HN 0.188 nan 8.240 nan 0.000 0.426 51 P HA 0.035 nan 4.420 nan 0.000 0.223 51 P C 1.544 178.843 177.300 -0.001 0.000 1.144 51 P CA 0.503 63.604 63.100 0.001 0.000 0.783 51 P CB -0.176 31.525 31.700 0.002 0.000 0.771 52 L N -0.973 120.251 121.223 0.003 0.000 2.017 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 52 L C 2.025 178.897 176.870 0.002 0.000 1.073 52 L CA 1.810 56.652 54.840 0.004 0.000 0.745 52 L CB -0.418 41.645 42.059 0.007 0.000 0.894 52 L HN -0.107 nan 8.230 nan 0.000 0.432 53 I N -0.629 119.942 120.570 0.003 0.000 2.406 53 I HA -0.192 3.978 4.170 -0.000 0.000 0.249 53 I C 2.024 178.138 176.117 -0.005 0.000 1.122 53 I CA 0.675 61.976 61.300 0.002 0.000 1.431 53 I CB -0.198 37.804 38.000 0.004 0.000 1.087 53 I HN 0.109 nan 8.210 nan 0.000 0.424 54 K N 1.067 121.463 120.400 -0.007 0.000 2.504 54 K HA -0.091 4.229 4.320 -0.000 0.000 0.195 54 K C 1.810 178.395 176.600 -0.024 0.000 1.036 54 K CA 0.605 56.883 56.287 -0.014 0.000 0.984 54 K CB -0.237 32.256 32.500 -0.010 0.000 0.788 54 K HN 0.141 nan 8.250 nan 0.000 0.488 55 K N 0.284 120.670 120.400 -0.023 0.000 2.283 55 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 55 K C 1.635 178.201 176.600 -0.057 0.000 1.048 55 K CA 0.909 57.175 56.287 -0.035 0.000 0.948 55 K CB -0.001 32.485 32.500 -0.023 0.000 0.742 55 K HN 0.140 nan 8.250 nan 0.000 0.458 56 A N 0.618 123.410 122.820 -0.047 0.000 2.125 56 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 56 A C 2.150 179.680 177.584 -0.090 0.000 1.156 56 A CA 1.478 53.478 52.037 -0.063 0.000 0.671 56 A CB -0.786 18.198 19.000 -0.027 0.000 0.794 56 A HN 0.508 nan 8.150 nan 0.000 0.459 57 G N -1.394 107.363 108.800 -0.073 0.000 2.432 57 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 57 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 57 G C 1.467 176.300 174.900 -0.112 0.000 1.135 57 G CA 1.661 46.716 45.100 -0.075 0.000 0.767 57 G HN 0.504 nan 8.290 nan 0.000 0.550 58 T N -1.378 113.096 114.554 -0.133 0.000 3.054 58 T HA 0.252 4.602 4.350 -0.000 0.000 0.255 58 T C 1.441 175.975 174.700 -0.277 0.000 1.035 58 T CA 0.729 62.726 62.100 -0.170 0.000 0.941 58 T CB 0.204 69.000 68.868 -0.121 0.000 1.026 58 T HN 0.472 nan 8.240 nan 0.000 0.533 59 E N 0.040 120.049 120.200 -0.318 0.000 2.225 59 E HA 0.200 4.550 4.350 -0.000 0.000 0.202 59 E C 1.746 177.836 176.600 -0.850 0.000 0.987 59 E CA -0.083 55.997 56.400 -0.533 0.000 1.010 59 E CB -0.131 29.415 29.700 -0.256 0.000 1.464 59 E HN 0.346 nan 8.360 nan 0.000 0.508 60 L N 1.359 122.363 121.223 -0.366 0.000 2.093 60 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 60 L C 2.576 179.400 176.870 -0.077 0.000 1.085 60 L CA 0.550 55.319 54.840 -0.117 0.000 0.755 60 L CB -0.224 41.864 42.059 0.047 0.000 0.904 60 L HN 0.150 nan 8.230 nan 0.000 0.435 61 V N 0.206 120.047 119.914 -0.122 0.000 2.407 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 61 V C 2.100 178.141 176.094 -0.088 0.000 1.055 61 V CA 1.765 64.026 62.300 -0.065 0.000 1.049 61 V CB -0.710 31.071 31.823 -0.071 0.000 0.662 61 V HN 0.493 nan 8.190 nan 0.000 0.455 62 N N 0.013 118.570 118.700 -0.238 0.000 2.270 62 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 62 N C 1.691 177.137 175.510 -0.106 0.000 1.016 62 N CA 1.361 54.245 53.050 -0.277 0.000 0.870 62 N CB -0.416 37.826 38.487 -0.409 0.000 0.979 62 N HN 0.545 nan 8.380 nan 0.000 0.431 63 F N 0.047 119.986 119.950 -0.018 0.000 2.163 63 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 63 F C 1.612 177.541 175.800 0.215 0.000 1.094 63 F CA 0.122 58.139 58.000 0.028 0.000 1.290 63 F CB -0.046 39.002 39.000 0.079 0.000 1.017 63 F HN -0.026 nan 8.300 nan 0.000 0.483 64 L N -0.515 120.987 121.223 0.465 0.000 2.217 64 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 64 L C 2.510 179.569 176.870 0.315 0.000 1.107 64 L CA 1.177 56.281 54.840 0.440 0.000 0.783 64 L CB -0.982 41.220 42.059 0.238 0.000 0.919 64 L HN 0.020 nan 8.230 nan 0.000 0.442 65 S N -1.506 114.327 115.700 0.223 0.000 2.368 65 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 65 S C 1.823 176.651 174.600 0.379 0.000 1.029 65 S CA 0.953 59.280 58.200 0.211 0.000 0.988 65 S CB -0.190 63.067 63.200 0.094 0.000 0.838 65 S HN 0.406 nan 8.310 nan 0.000 0.462 66 Y N 0.067 120.436 120.300 0.114 0.000 2.466 66 Y HA 0.361 4.911 4.550 -0.000 0.000 0.272 66 Y C 1.367 177.306 175.900 0.064 0.000 1.169 66 Y CA -1.120 57.019 58.100 0.065 0.000 1.285 66 Y CB -0.817 37.660 38.460 0.028 0.000 1.078 66 Y HN 0.350 nan 8.280 nan 0.000 0.523 67 F N -0.963 119.113 119.950 0.210 0.000 2.546 67 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 67 F C 1.594 177.439 175.800 0.075 0.000 1.120 67 F CA 0.499 58.572 58.000 0.122 0.000 1.456 67 F CB 0.333 39.397 39.000 0.108 0.000 1.088 67 F HN -0.225 nan 8.300 nan 0.000 0.572 68 V N -1.020 119.052 119.914 0.263 0.000 3.649 68 V HA -0.067 4.053 4.120 -0.000 0.000 0.275 68 V C 1.561 177.704 176.094 0.082 0.000 1.281 68 V CA 0.512 62.903 62.300 0.153 0.000 1.143 68 V CB -0.460 31.435 31.823 0.119 0.000 0.892 68 V HN 0.276 nan 8.190 nan 0.000 0.441 69 E N 0.639 120.871 120.200 0.053 0.000 2.058 69 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 69 E C 2.102 178.696 176.600 -0.009 0.000 0.997 69 E CA 1.370 57.752 56.400 -0.031 0.000 0.801 69 E CB -0.126 29.512 29.700 -0.103 0.000 0.746 69 E HN 0.441 nan 8.360 nan 0.000 0.450 70 L N 0.269 121.507 121.223 0.024 0.000 2.191 70 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 70 L C 1.922 178.807 176.870 0.026 0.000 1.103 70 L CA 1.609 56.464 54.840 0.024 0.000 0.769 70 L CB -0.333 41.754 42.059 0.046 0.000 0.908 70 L HN 0.074 nan 8.230 nan 0.000 0.438 71 G N -2.738 106.085 108.800 0.039 0.000 3.124 71 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 71 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 71 G C 0.839 175.750 174.900 0.018 0.000 1.181 71 G CA 0.787 45.906 45.100 0.031 0.000 0.803 71 G HN 0.425 nan 8.290 nan 0.000 0.529 72 T N -1.370 113.188 114.554 0.007 0.000 3.073 72 T HA 0.195 4.545 4.350 -0.000 0.000 0.264 72 T C 0.339 175.031 174.700 -0.014 0.000 0.893 72 T CA 0.187 62.285 62.100 -0.003 0.000 0.863 72 T CB 0.655 69.518 68.868 -0.008 0.000 1.247 72 T HN 0.596 nan 8.240 nan 0.000 0.546 76 T N 0.616 115.169 114.554 -0.001 0.000 3.053 76 T HA 0.155 4.505 4.350 -0.000 0.000 0.223 76 T C 1.161 175.859 174.700 -0.002 0.000 1.015 76 T CA 1.053 63.153 62.100 -0.001 0.000 1.655 76 T CB -0.488 68.380 68.868 0.000 0.000 1.279 76 T HN 0.632 nan 8.240 nan 0.000 0.431 77 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 77 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 77 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481