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 3mli_1_D DATA FIRST_RESID 3 DATA SEQUENCE DYSELEIFEG NPLDKWNDII FHASKKLSKK ELERLLELLA LCETFIEKED DATA SEQUENCE LEEKFESFAK ALRIDEELQQ KIESRKTDIV IQSMANILSG LEHH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.237 176.300 -0.105 0.000 2.045 3 D CA 0.000 53.892 54.000 -0.180 0.000 0.868 3 D CB 0.000 40.681 40.800 -0.199 0.000 0.688 4 Y N 2.446 122.793 120.300 0.079 0.000 2.293 4 Y HA -0.001 4.550 4.550 0.002 0.000 0.291 4 Y C 2.768 178.833 175.900 0.275 0.000 1.137 4 Y CA 1.569 59.765 58.100 0.159 0.000 1.202 4 Y CB -0.495 38.052 38.460 0.145 0.000 0.990 4 Y HN 0.025 nan 8.280 nan 0.000 0.537 5 S N -0.070 115.798 115.700 0.281 0.000 2.400 5 S HA -0.250 4.221 4.470 0.002 0.000 0.232 5 S C 2.174 176.945 174.600 0.285 0.000 1.025 5 S CA 1.338 59.680 58.200 0.237 0.000 0.993 5 S CB -0.735 62.514 63.200 0.081 0.000 0.808 5 S HN 0.682 nan 8.310 nan 0.000 0.478 6 E N 1.277 121.595 120.200 0.196 0.000 2.401 6 E HA 0.140 4.491 4.350 0.002 0.000 0.199 6 E C 0.751 177.429 176.600 0.130 0.000 1.023 6 E CA 0.446 56.925 56.400 0.131 0.000 0.859 6 E CB -0.818 28.927 29.700 0.076 0.000 0.780 6 E HN 0.603 nan 8.360 nan 0.000 0.523 7 L N 1.005 122.337 121.223 0.181 0.000 2.499 7 L HA 0.086 4.428 4.340 0.002 0.000 0.273 7 L C 1.638 178.495 176.870 -0.023 0.000 1.195 7 L CA -0.142 54.723 54.840 0.042 0.000 0.882 7 L CB 1.026 43.040 42.059 -0.075 0.000 1.133 7 L HN 0.200 nan 8.230 nan 0.000 0.483 8 E N 2.679 122.854 120.200 -0.042 0.000 2.331 8 E HA -0.216 4.135 4.350 0.002 0.000 0.199 8 E C 1.574 178.130 176.600 -0.073 0.000 1.008 8 E CA 1.266 57.646 56.400 -0.033 0.000 0.843 8 E CB -0.073 29.613 29.700 -0.024 0.000 0.761 8 E HN 0.653 nan 8.360 nan 0.000 0.507 9 I N -2.216 118.230 120.570 -0.207 0.000 2.353 9 I HA -0.106 4.065 4.170 0.002 0.000 0.248 9 I C 1.365 177.381 176.117 -0.168 0.000 1.119 9 I CA 0.903 62.038 61.300 -0.275 0.000 1.417 9 I CB -0.368 37.327 38.000 -0.509 0.000 1.078 9 I HN -0.073 nan 8.210 nan 0.000 0.421 10 F N 0.760 120.743 119.950 0.053 0.000 2.530 10 F HA 0.184 4.712 4.527 0.003 0.000 0.292 10 F C 1.406 177.239 175.800 0.056 0.000 1.109 10 F CA -0.101 57.936 58.000 0.061 0.000 1.450 10 F CB -0.788 38.252 39.000 0.068 0.000 1.114 10 F HN 0.089 nan 8.300 nan 0.000 0.560 11 E N -0.756 119.558 120.200 0.191 0.000 3.547 11 E HA -0.284 4.067 4.350 0.002 0.000 0.300 11 E C 1.502 178.175 176.600 0.122 0.000 0.857 11 E CA 0.419 56.892 56.400 0.122 0.000 1.039 11 E CB -1.555 28.200 29.700 0.092 0.000 1.524 11 E HN 0.626 nan 8.360 nan 0.000 0.457 12 G N 0.315 109.212 108.800 0.161 0.000 2.307 12 G HA2 -0.256 3.705 3.960 0.002 0.000 0.210 12 G HA3 -0.256 3.705 3.960 0.002 0.000 0.210 12 G C 0.079 175.035 174.900 0.094 0.000 1.005 12 G CA 0.036 45.205 45.100 0.115 0.000 0.634 12 G HN 0.164 nan 8.290 nan 0.000 0.496 13 N N 1.662 120.426 118.700 0.108 0.000 3.044 13 N HA 0.444 5.185 4.740 0.002 0.000 0.254 13 N C -1.539 174.025 175.510 0.090 0.000 1.253 13 N CA -1.455 51.642 53.050 0.080 0.000 0.944 13 N CB 1.528 40.062 38.487 0.078 0.000 1.217 13 N HN 0.126 nan 8.380 nan 0.000 0.498 14 P HA -0.053 nan 4.420 nan 0.000 0.221 14 P C 1.805 179.122 177.300 0.027 0.000 1.150 14 P CA 0.717 63.762 63.100 -0.091 0.000 0.800 14 P CB 0.245 31.618 31.700 -0.545 0.000 0.787 15 L N -0.358 120.882 121.223 0.028 0.000 2.141 15 L HA -0.102 4.239 4.340 0.002 0.000 0.209 15 L C 2.408 179.430 176.870 0.253 0.000 1.094 15 L CA 2.914 57.828 54.840 0.123 0.000 0.763 15 L CB -2.464 39.614 42.059 0.031 0.000 0.908 15 L HN 0.196 nan 8.230 nan 0.000 0.437 16 D N -0.260 120.246 120.400 0.176 0.000 2.123 16 D HA -0.225 4.417 4.640 0.002 0.000 0.196 16 D C 2.203 178.621 176.300 0.197 0.000 0.992 16 D CA 1.446 55.549 54.000 0.172 0.000 0.833 16 D CB -0.344 nan 40.800 nan 0.000 0.954 16 D HN 0.626 nan 8.370 nan 0.000 0.455 17 K N -1.155 119.374 120.400 0.215 0.000 2.103 17 K HA -0.050 4.271 4.320 0.002 0.000 0.204 17 K C 2.045 178.787 176.600 0.236 0.000 1.052 17 K CA 0.848 57.273 56.287 0.230 0.000 0.945 17 K CB -0.512 32.171 32.500 0.305 0.000 0.722 17 K HN 0.742 nan 8.250 nan 0.000 0.443 18 W N 3.287 124.625 121.300 0.063 0.000 2.355 18 W HA -0.122 4.539 4.660 0.001 0.000 0.309 18 W C 1.713 178.243 176.519 0.019 0.000 1.206 18 W CA 1.309 58.668 57.345 0.024 0.000 1.284 18 W CB -0.281 29.170 29.460 -0.015 0.000 1.145 18 W HN 0.078 nan 8.180 nan 0.000 0.502 19 N N 0.539 119.348 118.700 0.181 0.000 2.069 19 N HA -0.244 4.497 4.740 0.002 0.000 0.191 19 N C 1.237 176.765 175.510 0.031 0.000 1.031 19 N CA 2.173 55.260 53.050 0.062 0.000 0.852 19 N CB -0.830 37.840 38.487 0.305 0.000 1.018 19 N HN 0.270 nan 8.380 nan 0.000 0.423 20 D N 0.744 121.193 120.400 0.082 0.000 2.123 20 D HA -0.090 4.552 4.640 0.002 0.000 0.196 20 D C 2.067 178.348 176.300 -0.032 0.000 0.992 20 D CA 0.798 54.858 54.000 0.101 0.000 0.833 20 D CB 0.062 40.979 40.800 0.196 0.000 0.954 20 D HN 0.144 nan 8.370 nan 0.000 0.455 21 I N 0.591 121.097 120.570 -0.106 0.000 2.202 21 I HA -0.213 3.958 4.170 0.002 0.000 0.242 21 I C 2.210 178.114 176.117 -0.354 0.000 1.091 21 I CA 0.676 61.876 61.300 -0.167 0.000 1.368 21 I CB -0.666 37.250 38.000 -0.141 0.000 1.058 21 I HN 0.188 nan 8.210 nan 0.000 0.410 22 I N 0.736 120.913 120.570 -0.654 0.000 2.194 22 I HA -0.303 3.868 4.170 0.002 0.000 0.246 22 I C 2.543 178.160 176.117 -0.833 0.000 1.093 22 I CA 2.055 62.822 61.300 -0.889 0.000 1.355 22 I CB -1.125 36.038 38.000 -1.395 0.000 1.046 22 I HN 0.123 nan 8.210 nan 0.000 0.413 23 F N -0.277 119.384 119.950 -0.481 0.000 2.473 23 F HA -0.039 4.488 4.527 0.001 0.000 0.294 23 F C 2.283 177.764 175.800 -0.532 0.000 1.103 23 F CA 0.714 58.398 58.000 -0.527 0.000 1.442 23 F CB -0.416 38.220 39.000 -0.606 0.000 1.097 23 F HN 0.198 nan 8.300 nan 0.000 0.547 24 H N -1.160 117.932 119.070 0.037 0.000 2.740 24 H HA 0.465 5.023 4.556 0.002 0.000 0.265 24 H C 1.049 176.367 175.328 -0.016 0.000 0.978 24 H CA 0.016 56.077 56.048 0.021 0.000 1.198 24 H CB 0.228 30.011 29.762 0.035 0.000 1.467 24 H HN 0.100 nan 8.280 nan 0.000 0.511 25 A N 1.383 124.196 122.820 -0.011 0.000 2.296 25 A HA 0.365 4.687 4.320 0.002 0.000 0.264 25 A C 0.599 178.163 177.584 -0.034 0.000 1.097 25 A CA -0.311 51.708 52.037 -0.030 0.000 0.811 25 A CB 0.161 19.110 19.000 -0.085 0.000 1.072 25 A HN 0.414 nan 8.150 nan 0.000 0.495 26 S N -0.111 115.575 115.700 -0.024 0.000 2.563 26 S HA 0.346 4.817 4.470 0.002 0.000 0.284 26 S C 1.298 175.871 174.600 -0.045 0.000 1.331 26 S CA 0.335 58.523 58.200 -0.019 0.000 1.047 26 S CB 0.696 63.890 63.200 -0.009 0.000 0.859 26 S HN 1.319 nan 8.310 nan 0.000 0.514 27 K N 2.442 122.822 120.400 -0.032 0.000 2.103 27 K HA -0.117 4.204 4.320 0.002 0.000 0.207 27 K C 2.031 178.603 176.600 -0.046 0.000 1.048 27 K CA 1.752 58.012 56.287 -0.044 0.000 0.930 27 K CB -0.950 31.538 32.500 -0.021 0.000 0.716 27 K HN 0.613 nan 8.250 nan 0.000 0.444 28 K N 0.193 120.575 120.400 -0.030 0.000 2.020 28 K HA -0.040 4.281 4.320 0.002 0.000 0.212 28 K C 2.239 178.817 176.600 -0.037 0.000 1.050 28 K CA 1.821 58.092 56.287 -0.026 0.000 0.929 28 K CB -0.486 32.004 32.500 -0.016 0.000 0.714 28 K HN 0.466 nan 8.250 nan 0.000 0.443 29 L N 0.379 121.576 121.223 -0.044 0.000 2.027 29 L HA -0.170 4.172 4.340 0.002 0.000 0.206 29 L C 2.538 179.362 176.870 -0.077 0.000 1.074 29 L CA 1.128 55.937 54.840 -0.052 0.000 0.745 29 L CB -0.423 41.605 42.059 -0.052 0.000 0.898 29 L HN 0.084 nan 8.230 nan 0.000 0.433 30 S N -0.285 115.346 115.700 -0.115 0.000 2.368 30 S HA -0.177 4.294 4.470 0.002 0.000 0.225 30 S C 1.958 176.478 174.600 -0.133 0.000 1.030 30 S CA 1.289 59.383 58.200 -0.177 0.000 0.999 30 S CB -0.108 62.939 63.200 -0.255 0.000 0.844 30 S HN 0.334 nan 8.310 nan 0.000 0.459 31 K N 1.298 121.643 120.400 -0.092 0.000 2.057 31 K HA -0.100 4.221 4.320 0.002 0.000 0.207 31 K C 2.710 179.287 176.600 -0.039 0.000 1.049 31 K CA 1.540 57.791 56.287 -0.060 0.000 0.931 31 K CB -0.350 32.125 32.500 -0.041 0.000 0.714 31 K HN 0.376 nan 8.250 nan 0.000 0.440 32 K N 1.560 121.939 120.400 -0.036 0.000 2.009 32 K HA -0.220 4.101 4.320 0.002 0.000 0.210 32 K C 1.967 178.559 176.600 -0.013 0.000 1.049 32 K CA 2.022 58.296 56.287 -0.021 0.000 0.929 32 K CB -0.724 31.763 32.500 -0.020 0.000 0.714 32 K HN 0.160 nan 8.250 nan 0.000 0.440 33 E N 0.514 120.703 120.200 -0.018 0.000 2.077 33 E HA -0.038 4.314 4.350 0.002 0.000 0.193 33 E C 1.964 178.584 176.600 0.034 0.000 0.989 33 E CA 1.265 57.671 56.400 0.010 0.000 0.800 33 E CB -0.270 29.434 29.700 0.006 0.000 0.746 33 E HN 0.533 nan 8.360 nan 0.000 0.452 34 L N 0.328 121.556 121.223 0.008 0.000 2.056 34 L HA -0.108 4.234 4.340 0.002 0.000 0.207 34 L C 2.653 179.542 176.870 0.031 0.000 1.078 34 L CA 1.583 56.445 54.840 0.036 0.000 0.749 34 L CB -0.421 41.633 42.059 -0.008 0.000 0.901 34 L HN 0.241 nan 8.230 nan 0.000 0.433 35 E N 0.265 120.472 120.200 0.011 0.000 2.150 35 E HA -0.246 4.105 4.350 0.002 0.000 0.193 35 E C 2.359 178.966 176.600 0.012 0.000 0.985 35 E CA 0.688 57.094 56.400 0.010 0.000 0.814 35 E CB 0.118 29.819 29.700 0.002 0.000 0.752 35 E HN 0.281 nan 8.360 nan 0.000 0.466 36 R N 0.377 120.886 120.500 0.014 0.000 2.075 36 R HA -0.113 4.228 4.340 0.002 0.000 0.232 36 R C 2.377 178.686 176.300 0.015 0.000 1.126 36 R CA 0.999 57.106 56.100 0.012 0.000 0.963 36 R CB -0.167 30.141 30.300 0.013 0.000 0.858 36 R HN 0.231 nan 8.270 nan 0.000 0.435 37 L N 0.655 121.897 121.223 0.031 0.000 2.093 37 L HA -0.145 4.196 4.340 0.002 0.000 0.208 37 L C 2.439 179.321 176.870 0.021 0.000 1.085 37 L CA 0.869 55.726 54.840 0.029 0.000 0.755 37 L CB -0.318 41.775 42.059 0.058 0.000 0.904 37 L HN 0.215 nan 8.230 nan 0.000 0.435 38 L N -0.365 120.874 121.223 0.027 0.000 2.046 38 L HA -0.221 4.121 4.340 0.002 0.000 0.208 38 L C 2.615 179.492 176.870 0.013 0.000 1.077 38 L CA 1.357 56.211 54.840 0.022 0.000 0.747 38 L CB -0.480 41.594 42.059 0.024 0.000 0.896 38 L HN 0.300 nan 8.230 nan 0.000 0.432 39 E N 0.384 120.589 120.200 0.008 0.000 2.110 39 E HA -0.256 4.095 4.350 0.002 0.000 0.193 39 E C 2.461 179.057 176.600 -0.006 0.000 0.988 39 E CA 1.628 58.028 56.400 0.001 0.000 0.804 39 E CB -0.017 29.683 29.700 -0.001 0.000 0.745 39 E HN 0.425 nan 8.360 nan 0.000 0.458 40 L N 0.702 121.920 121.223 -0.008 0.000 2.017 40 L HA -0.108 4.234 4.340 0.002 0.000 0.208 40 L C 2.609 179.468 176.870 -0.017 0.000 1.073 40 L CA 2.098 56.926 54.840 -0.019 0.000 0.745 40 L CB -1.590 40.456 42.059 -0.020 0.000 0.894 40 L HN 0.311 nan 8.230 nan 0.000 0.432 41 L N 0.142 121.362 121.223 -0.005 0.000 2.083 41 L HA -0.001 4.341 4.340 0.002 0.000 0.209 41 L C 2.903 179.773 176.870 0.001 0.000 1.083 41 L CA 2.158 56.999 54.840 0.003 0.000 0.752 41 L CB -0.898 41.170 42.059 0.016 0.000 0.899 41 L HN 0.421 nan 8.230 nan 0.000 0.433 42 A N -0.760 122.062 122.820 0.003 0.000 1.902 42 A HA -0.074 4.247 4.320 0.002 0.000 0.217 42 A C 2.534 180.120 177.584 0.002 0.000 1.181 42 A CA 2.638 54.678 52.037 0.005 0.000 0.623 42 A CB -1.467 17.537 19.000 0.007 0.000 0.818 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 L N -1.102 120.118 121.223 -0.004 0.000 2.017 43 L HA -0.177 4.164 4.340 0.002 0.000 0.208 43 L C 2.925 179.799 176.870 0.007 0.000 1.073 43 L CA 2.661 57.498 54.840 -0.006 0.000 0.745 43 L CB -2.211 39.829 42.059 -0.032 0.000 0.894 43 L HN 0.705 nan 8.230 nan 0.000 0.432 44 C N -0.166 119.124 119.300 -0.018 0.000 2.413 44 C HA -0.128 4.333 4.460 0.002 0.000 0.277 44 C C 3.366 178.348 174.990 -0.013 0.000 1.228 44 C CA 2.573 61.578 59.018 -0.021 0.000 1.731 44 C CB -0.835 26.881 27.740 -0.040 0.000 2.042 44 C HN 0.779 nan 8.230 nan 0.000 0.468 45 E N -0.910 119.265 120.200 -0.042 0.000 2.077 45 E HA -0.211 4.140 4.350 0.002 0.000 0.193 45 E C 1.844 178.416 176.600 -0.047 0.000 0.989 45 E CA 2.095 58.450 56.400 -0.075 0.000 0.800 45 E CB -1.504 28.177 29.700 -0.031 0.000 0.746 45 E HN 0.788 nan 8.360 nan 0.000 0.452 46 T N -0.161 114.394 114.554 0.002 0.000 2.788 46 T HA -0.033 4.318 4.350 0.002 0.000 0.268 46 T C 1.703 176.424 174.700 0.035 0.000 1.044 46 T CA 1.097 63.206 62.100 0.014 0.000 1.139 46 T CB -0.401 68.484 68.868 0.028 0.000 0.867 46 T HN 0.466 nan 8.240 nan 0.000 0.454 47 F N 1.652 121.548 119.950 -0.091 0.000 2.134 47 F HA 0.009 4.537 4.527 0.002 0.000 0.299 47 F C 1.876 177.608 175.800 -0.114 0.000 1.097 47 F CA 0.774 58.718 58.000 -0.093 0.000 1.264 47 F CB -0.452 38.491 39.000 -0.095 0.000 1.001 47 F HN 0.076 nan 8.300 nan 0.000 0.479 48 I N 0.153 120.611 120.570 -0.186 0.000 2.286 48 I HA -0.270 3.901 4.170 0.002 0.000 0.248 48 I C 2.149 178.122 176.117 -0.240 0.000 1.115 48 I CA 1.646 62.768 61.300 -0.297 0.000 1.392 48 I CB -0.466 37.302 38.000 -0.388 0.000 1.065 48 I HN 0.186 nan 8.210 nan 0.000 0.418 49 E N 0.315 120.415 120.200 -0.166 0.000 2.112 49 E HA -0.160 4.191 4.350 0.002 0.000 0.190 49 E C 2.134 178.657 176.600 -0.129 0.000 0.979 49 E CA 0.476 56.808 56.400 -0.113 0.000 0.814 49 E CB 0.052 29.713 29.700 -0.064 0.000 0.762 49 E HN 0.231 nan 8.360 nan 0.000 0.460 50 K N 0.971 121.276 120.400 -0.158 0.000 2.097 50 K HA -0.170 4.151 4.320 0.002 0.000 0.205 50 K C 1.562 178.028 176.600 -0.224 0.000 1.050 50 K CA 1.126 57.321 56.287 -0.154 0.000 0.938 50 K CB 0.167 32.598 32.500 -0.115 0.000 0.718 50 K HN -0.065 nan 8.250 nan 0.000 0.442 51 E N 0.813 120.787 120.200 -0.376 0.000 2.478 51 E HA -0.063 4.288 4.350 0.002 0.000 0.194 51 E C -0.659 175.805 176.600 -0.227 0.000 1.045 51 E CA 0.238 56.412 56.400 -0.378 0.000 0.868 51 E CB -0.031 29.277 29.700 -0.654 0.000 0.885 51 E HN 0.252 nan 8.360 nan 0.000 0.505 52 D N -1.000 119.293 120.400 -0.179 0.000 2.828 52 D HA -0.197 4.444 4.640 0.002 0.000 0.241 52 D C -0.389 175.857 176.300 -0.090 0.000 1.142 52 D CA 0.342 54.277 54.000 -0.108 0.000 0.755 52 D CB -0.989 39.764 40.800 -0.077 0.000 1.014 52 D HN 0.234 nan 8.370 nan 0.000 0.420 53 L N 0.782 121.947 121.223 -0.098 0.000 3.016 53 L HA 0.140 4.481 4.340 0.002 0.000 0.267 53 L C 2.224 179.109 176.870 0.025 0.000 1.182 53 L CA -0.246 54.564 54.840 -0.050 0.000 0.997 53 L CB 0.142 42.147 42.059 -0.090 0.000 1.354 53 L HN 0.230 nan 8.230 nan 0.000 0.569 54 E N 1.012 121.223 120.200 0.018 0.000 2.233 54 E HA -0.294 4.057 4.350 0.002 0.000 0.199 54 E C 1.063 177.746 176.600 0.138 0.000 1.004 54 E CA 1.733 58.190 56.400 0.096 0.000 0.819 54 E CB -0.027 29.702 29.700 0.049 0.000 0.738 54 E HN 0.596 nan 8.360 nan 0.000 0.478 55 E N 0.628 120.877 120.200 0.081 0.000 2.028 55 E HA -0.082 4.270 4.350 0.002 0.000 0.190 55 E C 2.283 178.933 176.600 0.083 0.000 0.984 55 E CA 1.370 57.810 56.400 0.066 0.000 0.800 55 E CB 0.068 29.789 29.700 0.035 0.000 0.758 55 E HN 0.092 nan 8.360 nan 0.000 0.448 56 K N 0.109 120.561 120.400 0.086 0.000 2.148 56 K HA -0.098 4.224 4.320 0.002 0.000 0.204 56 K C 1.789 178.485 176.600 0.159 0.000 1.050 56 K CA 1.026 57.368 56.287 0.092 0.000 0.942 56 K CB -0.541 31.991 32.500 0.054 0.000 0.724 56 K HN 0.234 nan 8.250 nan 0.000 0.446 57 F N 2.110 122.078 119.950 0.030 0.000 2.234 57 F HA -0.039 4.488 4.527 0.001 0.000 0.296 57 F C 2.703 178.587 175.800 0.141 0.000 1.089 57 F CA 1.685 59.730 58.000 0.075 0.000 1.343 57 F CB -0.632 38.386 39.000 0.029 0.000 1.040 57 F HN 0.267 nan 8.300 nan 0.000 0.498 58 E N -0.020 120.211 120.200 0.051 0.000 2.153 58 E HA -0.188 4.164 4.350 0.002 0.000 0.194 58 E C 2.152 178.715 176.600 -0.063 0.000 0.988 58 E CA 1.468 57.841 56.400 -0.045 0.000 0.811 58 E CB -1.397 28.323 29.700 0.034 0.000 0.746 58 E HN 0.555 nan 8.360 nan 0.000 0.466 59 S N -1.378 114.323 115.700 0.000 0.000 2.470 59 S HA 0.082 4.553 4.470 0.002 0.000 0.225 59 S C 1.917 176.524 174.600 0.011 0.000 1.006 59 S CA 0.853 59.055 58.200 0.004 0.000 0.934 59 S CB -0.379 62.839 63.200 0.030 0.000 0.778 59 S HN 0.538 nan 8.310 nan 0.000 0.517 60 F N 2.799 122.667 119.950 -0.136 0.000 2.163 60 F HA 0.281 4.809 4.527 0.001 0.000 0.297 60 F C 2.440 178.106 175.800 -0.223 0.000 1.094 60 F CA 0.819 58.733 58.000 -0.143 0.000 1.290 60 F CB -0.733 38.207 39.000 -0.100 0.000 1.017 60 F HN 0.284 nan 8.300 nan 0.000 0.483 61 A N 0.572 123.212 122.820 -0.300 0.000 1.933 61 A HA -0.123 4.198 4.320 0.002 0.000 0.218 61 A C 2.267 179.695 177.584 -0.260 0.000 1.175 61 A CA 2.308 54.117 52.037 -0.380 0.000 0.628 61 A CB -1.321 17.399 19.000 -0.468 0.000 0.814 61 A HN 0.409 nan 8.150 nan 0.000 0.444 62 K N -0.600 119.687 120.400 -0.188 0.000 2.155 62 K HA 0.361 4.683 4.320 0.002 0.000 0.203 62 K C 2.247 178.762 176.600 -0.141 0.000 1.052 62 K CA 1.519 57.727 56.287 -0.132 0.000 0.948 62 K CB -1.220 31.229 32.500 -0.085 0.000 0.728 62 K HN 0.857 nan 8.250 nan 0.000 0.448 63 A N 0.860 123.574 122.820 -0.178 0.000 2.070 63 A HA 0.068 4.389 4.320 0.002 0.000 0.220 63 A C 2.310 179.766 177.584 -0.213 0.000 1.159 63 A CA 1.432 53.361 52.037 -0.179 0.000 0.656 63 A CB -0.489 18.397 19.000 -0.190 0.000 0.800 63 A HN 0.644 nan 8.150 nan 0.000 0.453 64 L N -0.216 120.843 121.223 -0.274 0.000 2.042 64 L HA -0.201 4.140 4.340 0.002 0.000 0.210 64 L C 2.789 179.570 176.870 -0.148 0.000 1.076 64 L CA 2.645 57.341 54.840 -0.240 0.000 0.749 64 L CB -0.502 41.405 42.059 -0.253 0.000 0.893 64 L HN 0.402 nan 8.230 nan 0.000 0.432 65 R N -0.206 120.221 120.500 -0.122 0.000 2.120 65 R HA -0.046 4.295 4.340 0.002 0.000 0.234 65 R C 2.068 178.325 176.300 -0.072 0.000 1.123 65 R CA 2.368 58.417 56.100 -0.085 0.000 0.975 65 R CB -1.983 28.273 30.300 -0.072 0.000 0.866 65 R HN 0.655 nan 8.270 nan 0.000 0.446 66 I N -0.076 120.447 120.570 -0.078 0.000 3.708 66 I HA 0.281 4.452 4.170 0.002 0.000 0.302 66 I C 0.810 176.890 176.117 -0.062 0.000 1.255 66 I CA 0.690 61.953 61.300 -0.062 0.000 1.362 66 I CB 0.089 38.057 38.000 -0.054 0.000 1.100 66 I HN 0.369 nan 8.210 nan 0.000 0.434 67 D N 0.990 121.342 120.400 -0.081 0.000 2.317 67 D HA 0.513 5.154 4.640 0.002 0.000 0.234 67 D C 1.299 177.557 176.300 -0.069 0.000 1.112 67 D CA 0.594 54.549 54.000 -0.074 0.000 0.840 67 D CB 1.497 42.242 40.800 -0.091 0.000 1.078 67 D HN 0.463 nan 8.370 nan 0.000 0.486 68 E N 3.017 123.187 120.200 -0.050 0.000 2.152 68 E HA -0.154 4.197 4.350 0.002 0.000 0.192 68 E C 1.492 178.068 176.600 -0.040 0.000 0.983 68 E CA 1.231 57.606 56.400 -0.042 0.000 0.818 68 E CB -0.570 29.112 29.700 -0.031 0.000 0.758 68 E HN 0.754 nan 8.360 nan 0.000 0.467 69 E N -0.685 119.493 120.200 -0.037 0.000 2.072 69 E HA -0.049 4.302 4.350 0.002 0.000 0.191 69 E C 2.141 178.720 176.600 -0.035 0.000 0.985 69 E CA 1.048 57.431 56.400 -0.028 0.000 0.801 69 E CB -0.046 29.642 29.700 -0.019 0.000 0.750 69 E HN 0.403 nan 8.360 nan 0.000 0.452 70 L N 1.146 122.331 121.223 -0.062 0.000 2.109 70 L HA -0.149 4.192 4.340 0.002 0.000 0.207 70 L C 2.164 178.979 176.870 -0.092 0.000 1.086 70 L CA 1.603 56.387 54.840 -0.094 0.000 0.760 70 L CB -0.169 41.775 42.059 -0.192 0.000 0.910 70 L HN 0.045 nan 8.230 nan 0.000 0.437 71 Q N -1.122 118.627 119.800 -0.085 0.000 2.112 71 Q HA -0.306 4.035 4.340 0.002 0.000 0.206 71 Q C 2.256 178.226 176.000 -0.049 0.000 0.987 71 Q CA 2.109 57.869 55.803 -0.071 0.000 0.858 71 Q CB -0.062 28.639 28.738 -0.061 0.000 0.905 71 Q HN 0.498 nan 8.270 nan 0.000 0.420 72 Q N 0.070 119.846 119.800 -0.039 0.000 2.096 72 Q HA -0.125 4.216 4.340 0.002 0.000 0.197 72 Q C 2.037 178.024 176.000 -0.021 0.000 0.964 72 Q CA 1.402 57.188 55.803 -0.027 0.000 0.838 72 Q CB -0.026 28.699 28.738 -0.022 0.000 0.906 72 Q HN -0.005 nan 8.270 nan 0.000 0.444 73 K N -0.277 120.113 120.400 -0.016 0.000 2.063 73 K HA -0.070 4.251 4.320 0.002 0.000 0.208 73 K C 1.912 178.517 176.600 0.008 0.000 1.048 73 K CA 1.279 57.568 56.287 0.004 0.000 0.928 73 K CB -0.636 31.876 32.500 0.020 0.000 0.713 73 K HN 0.377 nan 8.250 nan 0.000 0.442 74 I N 1.010 121.576 120.570 -0.008 0.000 2.233 74 I HA -0.072 4.099 4.170 0.002 0.000 0.243 74 I C 2.601 178.704 176.117 -0.023 0.000 1.093 74 I CA 1.366 62.662 61.300 -0.006 0.000 1.380 74 I CB -1.267 36.714 38.000 -0.031 0.000 1.067 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 E N 0.531 120.711 120.200 -0.033 0.000 2.118 75 E HA -0.203 4.148 4.350 0.002 0.000 0.195 75 E C 2.375 178.950 176.600 -0.042 0.000 0.992 75 E CA 1.407 57.783 56.400 -0.041 0.000 0.804 75 E CB -0.202 29.477 29.700 -0.036 0.000 0.741 75 E HN 0.353 nan 8.360 nan 0.000 0.458 76 S N 0.152 115.836 115.700 -0.027 0.000 2.356 76 S HA -0.178 4.294 4.470 0.002 0.000 0.223 76 S C 2.087 176.672 174.600 -0.024 0.000 1.032 76 S CA 1.523 59.711 58.200 -0.020 0.000 1.005 76 S CB 0.008 63.204 63.200 -0.006 0.000 0.867 76 S HN 0.146 nan 8.310 nan 0.000 0.449 77 R N 0.535 121.024 120.500 -0.020 0.000 2.092 77 R HA 0.080 4.422 4.340 0.002 0.000 0.231 77 R C 2.460 178.719 176.300 -0.068 0.000 1.119 77 R CA 1.386 57.470 56.100 -0.026 0.000 0.970 77 R CB -0.155 30.145 30.300 -0.000 0.000 0.864 77 R HN 0.347 nan 8.270 nan 0.000 0.440 78 K N -0.878 119.472 120.400 -0.084 0.000 2.032 78 K HA -0.136 4.185 4.320 0.002 0.000 0.209 78 K C 1.927 178.414 176.600 -0.189 0.000 1.048 78 K CA 2.207 58.408 56.287 -0.143 0.000 0.927 78 K CB -0.127 32.297 32.500 -0.127 0.000 0.712 78 K HN 0.216 nan 8.250 nan 0.000 0.441 79 T N 1.333 115.798 114.554 -0.148 0.000 2.684 79 T HA -0.151 4.201 4.350 0.002 0.000 0.267 79 T C 1.245 175.840 174.700 -0.175 0.000 1.036 79 T CA 1.696 63.694 62.100 -0.172 0.000 1.148 79 T CB -0.355 68.442 68.868 -0.118 0.000 0.863 79 T HN 0.218 nan 8.240 nan 0.000 0.436 80 D N 0.898 121.235 120.400 -0.105 0.000 2.097 80 D HA -0.019 4.623 4.640 0.002 0.000 0.195 80 D C 2.116 178.349 176.300 -0.112 0.000 0.989 80 D CA 0.783 54.737 54.000 -0.077 0.000 0.827 80 D CB -0.461 40.324 40.800 -0.025 0.000 0.966 80 D HN 0.339 nan 8.370 nan 0.000 0.456 81 I N 0.363 120.850 120.570 -0.137 0.000 2.163 81 I HA -0.252 3.920 4.170 0.002 0.000 0.243 81 I C 2.533 178.517 176.117 -0.221 0.000 1.085 81 I CA 0.682 61.887 61.300 -0.159 0.000 1.347 81 I CB -0.172 37.722 38.000 -0.176 0.000 1.044 81 I HN -0.112 nan 8.210 nan 0.000 0.408 82 V N 1.026 120.729 119.914 -0.352 0.000 2.287 82 V HA -0.309 3.812 4.120 0.002 0.000 0.248 82 V C 2.280 178.267 176.094 -0.179 0.000 1.053 82 V CA 2.081 64.086 62.300 -0.492 0.000 1.027 82 V CB -0.327 31.166 31.823 -0.550 0.000 0.646 82 V HN 0.319 nan 8.190 nan 0.000 0.447 83 I N -0.587 119.877 120.570 -0.177 0.000 2.179 83 I HA -0.285 3.886 4.170 0.002 0.000 0.242 83 I C 2.597 178.716 176.117 0.004 0.000 1.088 83 I CA 1.728 62.969 61.300 -0.098 0.000 1.357 83 I CB -0.351 37.551 38.000 -0.164 0.000 1.051 83 I HN 0.334 nan 8.210 nan 0.000 0.409 84 Q N 0.466 120.249 119.800 -0.028 0.000 2.079 84 Q HA -0.189 4.152 4.340 0.002 0.000 0.200 84 Q C 2.311 178.333 176.000 0.037 0.000 0.974 84 Q CA 2.154 57.953 55.803 -0.006 0.000 0.840 84 Q CB -0.394 28.328 28.738 -0.028 0.000 0.898 84 Q HN 0.344 nan 8.270 nan 0.000 0.430 85 S N -0.947 114.791 115.700 0.064 0.000 2.359 85 S HA -0.168 4.304 4.470 0.002 0.000 0.224 85 S C 1.859 176.585 174.600 0.210 0.000 1.035 85 S CA 1.670 59.974 58.200 0.174 0.000 1.018 85 S CB -0.192 63.187 63.200 0.299 0.000 0.876 85 S HN 0.510 nan 8.310 nan 0.000 0.448 86 M N 0.780 120.531 119.600 0.251 0.000 2.117 86 M HA -0.065 4.416 4.480 0.002 0.000 0.262 86 M C 2.463 178.830 176.300 0.111 0.000 1.065 86 M CA 1.512 56.932 55.300 0.200 0.000 1.114 86 M CB -0.543 32.212 32.600 0.259 0.000 1.361 86 M HN 0.473 nan 8.290 nan 0.000 0.408 87 A N 1.012 123.887 122.820 0.092 0.000 1.877 87 A HA -0.197 4.124 4.320 0.002 0.000 0.216 87 A C 1.752 179.352 177.584 0.027 0.000 1.186 87 A CA 2.187 54.253 52.037 0.048 0.000 0.620 87 A CB -1.208 17.810 19.000 0.030 0.000 0.822 87 A HN 0.626 nan 8.150 nan 0.000 0.443 88 N N -0.219 118.500 118.700 0.032 0.000 2.104 88 N HA -0.128 4.613 4.740 0.002 0.000 0.190 88 N C 1.645 177.159 175.510 0.006 0.000 1.024 88 N CA 1.539 54.599 53.050 0.017 0.000 0.853 88 N CB -0.349 38.152 38.487 0.024 0.000 1.008 88 N HN 0.529 nan 8.380 nan 0.000 0.424 89 I N 1.101 121.678 120.570 0.012 0.000 2.202 89 I HA -0.229 3.943 4.170 0.002 0.000 0.242 89 I C 2.029 178.133 176.117 -0.021 0.000 1.091 89 I CA 0.970 62.261 61.300 -0.015 0.000 1.368 89 I CB -0.295 37.681 38.000 -0.040 0.000 1.058 89 I HN 0.126 nan 8.210 nan 0.000 0.410 90 L N -0.177 121.041 121.223 -0.009 0.000 2.127 90 L HA -0.227 4.114 4.340 0.002 0.000 0.211 90 L C 2.713 179.558 176.870 -0.041 0.000 1.089 90 L CA 1.160 55.986 54.840 -0.023 0.000 0.757 90 L CB -0.602 41.452 42.059 -0.009 0.000 0.899 90 L HN 0.243 nan 8.230 nan 0.000 0.434 91 S N -0.001 115.681 115.700 -0.031 0.000 2.368 91 S HA -0.114 4.357 4.470 0.002 0.000 0.224 91 S C 1.948 176.520 174.600 -0.046 0.000 1.029 91 S CA 1.335 59.512 58.200 -0.038 0.000 0.988 91 S CB -0.293 62.893 63.200 -0.023 0.000 0.838 91 S HN 0.551 nan 8.310 nan 0.000 0.462 92 G N 0.877 109.655 108.800 -0.037 0.000 2.484 92 G HA2 0.054 4.016 3.960 0.002 0.000 0.218 92 G HA3 0.054 4.016 3.960 0.002 0.000 0.218 92 G C 0.293 175.165 174.900 -0.045 0.000 1.130 92 G CA -0.001 45.078 45.100 -0.035 0.000 0.784 92 G HN 0.382 nan 8.290 nan 0.000 0.543 93 L N 1.858 123.045 121.223 -0.060 0.000 2.562 93 L HA 0.162 4.504 4.340 0.002 0.000 0.271 93 L C 0.814 177.619 176.870 -0.108 0.000 1.167 93 L CA -0.127 54.667 54.840 -0.076 0.000 0.917 93 L CB 0.196 42.201 42.059 -0.090 0.000 1.187 93 L HN 0.234 nan 8.230 nan 0.000 0.482 94 E N 2.245 122.400 120.200 -0.074 0.000 2.397 94 E HA 0.027 4.378 4.350 0.002 0.000 0.254 94 E C -0.238 176.308 176.600 -0.088 0.000 1.231 94 E CA -0.577 55.792 56.400 -0.052 0.000 0.954 94 E CB 0.432 30.142 29.700 0.016 0.000 1.024 94 E HN 0.379 nan 8.360 nan 0.000 0.481 95 H N 1.642 120.701 119.070 -0.018 0.000 2.982 95 H HA 0.028 4.585 4.556 0.002 0.000 0.261 95 H C 0.198 175.572 175.328 0.075 0.000 1.603 95 H CA -0.003 56.039 56.048 -0.010 0.000 1.398 95 H CB -0.850 28.915 29.762 0.005 0.000 1.693 95 H HN 0.526 nan 8.280 nan 0.000 0.535 96 H N 0.000 119.133 119.070 0.104 0.000 2.539 96 H HA 0.000 4.557 4.556 0.002 0.000 0.296 96 H CA 0.000 56.086 56.048 0.063 0.000 1.023 96 H CB 0.000 29.783 29.762 0.035 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496