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_C DATA FIRST_RESID 11 DATA SEQUENCE EGNPLDKWND IIFHASKKLS KKELERLLEL LALCETFIEK EDLEEKFESF DATA SEQUENCE AKALRIDEEL QQKIESRKTD IVIQSMANIL SGLEHHHHH 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.615 176.600 0.026 0.000 1.382 11 E CA 0.000 56.416 56.400 0.027 0.000 0.976 11 E CB 0.000 29.722 29.700 0.036 0.000 0.812 12 G N 1.803 110.618 108.800 0.025 0.000 2.213 12 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 12 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 12 G C 0.096 175.011 174.900 0.026 0.000 0.992 12 G CA 0.312 45.425 45.100 0.022 0.000 0.632 12 G HN 0.269 nan 8.290 nan 0.000 0.511 13 N N 0.317 119.038 118.700 0.036 0.000 2.793 13 N HA 0.369 5.109 4.740 -0.000 0.000 0.251 13 N C -2.376 173.173 175.510 0.064 0.000 1.308 13 N CA -0.858 52.220 53.050 0.046 0.000 0.781 13 N CB 1.515 40.032 38.487 0.050 0.000 1.439 13 N HN -0.020 nan 8.380 nan 0.000 0.562 14 P HA 0.024 nan 4.420 nan 0.000 0.227 14 P C 1.499 178.880 177.300 0.135 0.000 1.161 14 P CA 0.179 63.328 63.100 0.083 0.000 0.788 14 P CB 0.776 32.507 31.700 0.052 0.000 0.822 15 L N -0.131 121.158 121.223 0.111 0.000 2.046 15 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 15 L C 2.565 179.594 176.870 0.265 0.000 1.077 15 L CA 2.432 57.373 54.840 0.168 0.000 0.747 15 L CB -1.308 40.803 42.059 0.086 0.000 0.896 15 L HN 0.024 nan 8.230 nan 0.000 0.432 16 D N -0.829 119.676 120.400 0.175 0.000 2.178 16 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 16 D C 2.081 178.477 176.300 0.161 0.000 0.980 16 D CA 1.277 55.369 54.000 0.155 0.000 0.842 16 D CB -0.223 nan 40.800 nan 0.000 0.948 16 D HN 0.219 nan 8.370 nan 0.000 0.472 17 K N -1.231 119.265 120.400 0.161 0.000 2.076 17 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 17 K C 2.051 178.756 176.600 0.174 0.000 1.051 17 K CA 0.739 57.113 56.287 0.145 0.000 0.949 17 K CB -0.437 32.137 32.500 0.122 0.000 0.726 17 K HN 0.713 nan 8.250 nan 0.000 0.443 18 W N 3.323 124.645 121.300 0.037 0.000 2.355 18 W HA -0.137 4.523 4.660 -0.002 0.000 0.309 18 W C 1.705 178.234 176.519 0.017 0.000 1.206 18 W CA 1.352 58.708 57.345 0.018 0.000 1.284 18 W CB -0.324 29.142 29.460 0.010 0.000 1.145 18 W HN 0.079 nan 8.180 nan 0.000 0.502 19 N N 0.516 119.318 118.700 0.170 0.000 2.069 19 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 19 N C 1.242 176.766 175.510 0.023 0.000 1.031 19 N CA 2.181 55.269 53.050 0.063 0.000 0.852 19 N CB -0.830 37.840 38.487 0.304 0.000 1.018 19 N HN 0.274 nan 8.380 nan 0.000 0.423 20 D N 0.716 121.154 120.400 0.064 0.000 2.123 20 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 20 D C 2.072 178.348 176.300 -0.040 0.000 0.992 20 D CA 0.765 54.817 54.000 0.087 0.000 0.833 20 D CB 0.063 40.967 40.800 0.173 0.000 0.954 20 D HN 0.141 nan 8.370 nan 0.000 0.455 21 I N 0.623 121.118 120.570 -0.124 0.000 2.202 21 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 21 I C 2.197 178.102 176.117 -0.354 0.000 1.091 21 I CA 0.689 61.882 61.300 -0.179 0.000 1.368 21 I CB -0.656 37.246 38.000 -0.164 0.000 1.058 21 I HN 0.191 nan 8.210 nan 0.000 0.410 22 I N 0.668 120.846 120.570 -0.653 0.000 2.248 22 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 22 I C 2.521 178.151 176.117 -0.811 0.000 1.107 22 I CA 2.031 62.807 61.300 -0.873 0.000 1.373 22 I CB -1.102 36.072 38.000 -1.377 0.000 1.055 22 I HN 0.123 nan 8.210 nan 0.000 0.418 23 F N -0.293 119.364 119.950 -0.488 0.000 2.569 23 F HA -0.030 4.498 4.527 0.001 0.000 0.295 23 F C 2.243 177.717 175.800 -0.543 0.000 1.115 23 F CA 0.673 58.353 58.000 -0.535 0.000 1.450 23 F CB -0.397 38.232 39.000 -0.618 0.000 1.107 23 F HN 0.194 nan 8.300 nan 0.000 0.563 24 H N -1.180 117.910 119.070 0.033 0.000 2.705 24 H HA 0.473 5.029 4.556 -0.000 0.000 0.269 24 H C 0.984 176.298 175.328 -0.023 0.000 0.998 24 H CA -0.001 56.055 56.048 0.013 0.000 1.193 24 H CB 0.268 30.044 29.762 0.023 0.000 1.485 24 H HN 0.096 nan 8.280 nan 0.000 0.521 25 A N 1.367 124.178 122.820 -0.015 0.000 2.287 25 A HA 0.386 4.706 4.320 -0.000 0.000 0.273 25 A C 0.567 178.129 177.584 -0.036 0.000 1.091 25 A CA -0.370 51.650 52.037 -0.030 0.000 0.817 25 A CB 0.210 19.164 19.000 -0.077 0.000 1.069 25 A HN 0.403 nan 8.150 nan 0.000 0.492 26 S N 0.023 115.709 115.700 -0.024 0.000 2.563 26 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 26 S C 1.316 175.886 174.600 -0.051 0.000 1.331 26 S CA 0.330 58.513 58.200 -0.028 0.000 1.047 26 S CB 0.687 63.872 63.200 -0.026 0.000 0.859 26 S HN 1.325 nan 8.310 nan 0.000 0.514 27 K N 2.494 122.867 120.400 -0.045 0.000 2.103 27 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 27 K C 2.572 179.139 176.600 -0.056 0.000 1.048 27 K CA 2.325 58.579 56.287 -0.054 0.000 0.930 27 K CB -2.046 30.433 32.500 -0.034 0.000 0.716 27 K HN 0.987 nan 8.250 nan 0.000 0.444 28 K N 1.042 121.411 120.400 -0.051 0.000 2.001 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.214 28 K C 2.452 179.027 176.600 -0.042 0.000 1.050 28 K CA 1.746 58.002 56.287 -0.051 0.000 0.934 28 K CB -1.037 nan 32.500 nan 0.000 0.718 28 K HN 0.460 nan 8.250 nan 0.000 0.443 29 L N 0.658 121.858 121.223 -0.037 0.000 2.017 29 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 29 L C 2.948 179.785 176.870 -0.054 0.000 1.073 29 L CA 1.572 56.398 54.840 -0.023 0.000 0.745 29 L CB -0.342 41.713 42.059 -0.006 0.000 0.894 29 L HN 0.376 nan 8.230 nan 0.000 0.432 30 S N -0.200 115.440 115.700 -0.100 0.000 2.356 30 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 30 S C 2.457 176.985 174.600 -0.121 0.000 1.032 30 S CA 1.835 59.937 58.200 -0.163 0.000 1.005 30 S CB -0.357 62.697 63.200 -0.243 0.000 0.867 30 S HN 0.499 nan 8.310 nan 0.000 0.449 31 K N 1.717 122.066 120.400 -0.085 0.000 2.057 31 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 31 K C 1.863 178.445 176.600 -0.030 0.000 1.049 31 K CA 1.837 58.091 56.287 -0.055 0.000 0.931 31 K CB -0.758 31.717 32.500 -0.042 0.000 0.714 31 K HN 0.422 nan 8.250 nan 0.000 0.440 32 K N -0.052 120.334 120.400 -0.023 0.000 2.009 32 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 32 K C 2.389 178.995 176.600 0.008 0.000 1.049 32 K CA 1.859 58.145 56.287 -0.003 0.000 0.929 32 K CB -0.084 32.420 32.500 0.007 0.000 0.714 32 K HN 0.399 nan 8.250 nan 0.000 0.440 33 E N 0.896 121.100 120.200 0.007 0.000 2.072 33 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 33 E C 1.938 178.573 176.600 0.057 0.000 0.985 33 E CA 1.257 57.679 56.400 0.037 0.000 0.801 33 E CB -0.213 29.510 29.700 0.039 0.000 0.750 33 E HN 0.324 nan 8.360 nan 0.000 0.452 34 L N 0.380 121.620 121.223 0.029 0.000 2.046 34 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 34 L C 2.667 179.565 176.870 0.046 0.000 1.077 34 L CA 1.621 56.494 54.840 0.055 0.000 0.747 34 L CB -0.444 41.619 42.059 0.007 0.000 0.896 34 L HN 0.251 nan 8.230 nan 0.000 0.432 35 E N 0.346 120.560 120.200 0.023 0.000 2.153 35 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 35 E C 2.350 178.964 176.600 0.023 0.000 0.988 35 E CA 0.811 57.223 56.400 0.020 0.000 0.811 35 E CB 0.109 29.814 29.700 0.010 0.000 0.746 35 E HN 0.299 nan 8.360 nan 0.000 0.466 36 R N 0.328 120.845 120.500 0.028 0.000 2.075 36 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 36 R C 2.396 178.713 176.300 0.028 0.000 1.126 36 R CA 0.965 57.081 56.100 0.027 0.000 0.963 36 R CB -0.142 30.177 30.300 0.032 0.000 0.858 36 R HN 0.220 nan 8.270 nan 0.000 0.435 37 L N 0.642 121.892 121.223 0.044 0.000 2.109 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 37 L C 2.404 179.292 176.870 0.030 0.000 1.086 37 L CA 0.877 55.741 54.840 0.040 0.000 0.760 37 L CB -0.297 41.802 42.059 0.066 0.000 0.910 37 L HN 0.221 nan 8.230 nan 0.000 0.437 38 L N -0.397 120.847 121.223 0.035 0.000 2.056 38 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 38 L C 2.608 179.489 176.870 0.019 0.000 1.078 38 L CA 1.317 56.174 54.840 0.029 0.000 0.749 38 L CB -0.471 41.606 42.059 0.030 0.000 0.901 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 E N 0.217 120.426 120.200 0.015 0.000 2.110 39 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 39 E C 2.237 178.837 176.600 0.001 0.000 0.988 39 E CA 1.041 57.445 56.400 0.007 0.000 0.804 39 E CB 0.086 29.789 29.700 0.005 0.000 0.745 39 E HN 0.225 nan 8.360 nan 0.000 0.458 40 L N 0.477 121.700 121.223 -0.000 0.000 2.017 40 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 40 L C 2.370 179.233 176.870 -0.011 0.000 1.073 40 L CA 1.218 56.052 54.840 -0.011 0.000 0.745 40 L CB -0.805 41.248 42.059 -0.010 0.000 0.894 40 L HN 0.284 nan 8.230 nan 0.000 0.432 41 L N -0.611 120.612 121.223 0.000 0.000 2.083 41 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 41 L C 2.448 179.319 176.870 0.000 0.000 1.083 41 L CA 2.016 56.858 54.840 0.005 0.000 0.752 41 L CB -0.921 41.150 42.059 0.020 0.000 0.899 41 L HN 0.207 nan 8.230 nan 0.000 0.433 42 A N -0.722 122.101 122.820 0.004 0.000 1.898 42 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 42 A C 2.281 179.867 177.584 0.003 0.000 1.181 42 A CA 1.854 53.894 52.037 0.005 0.000 0.620 42 A CB -0.845 18.160 19.000 0.008 0.000 0.819 42 A HN 0.469 nan 8.150 nan 0.000 0.442 43 L N -1.002 120.220 121.223 -0.002 0.000 2.017 43 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 43 L C 2.831 179.707 176.870 0.009 0.000 1.073 43 L CA 1.635 56.473 54.840 -0.002 0.000 0.745 43 L CB -0.529 41.514 42.059 -0.027 0.000 0.894 43 L HN 0.647 nan 8.230 nan 0.000 0.432 44 C N 0.178 119.468 119.300 -0.016 0.000 2.413 44 C HA -0.203 4.257 4.460 -0.000 0.000 0.277 44 C C 2.714 177.692 174.990 -0.020 0.000 1.228 44 C CA 1.441 60.446 59.018 -0.022 0.000 1.731 44 C CB -0.687 27.026 27.740 -0.045 0.000 2.042 44 C HN 0.523 nan 8.230 nan 0.000 0.468 45 E N -0.538 119.628 120.200 -0.055 0.000 2.072 45 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 45 E C 2.220 178.786 176.600 -0.057 0.000 0.985 45 E CA 1.860 58.201 56.400 -0.099 0.000 0.801 45 E CB -0.339 29.328 29.700 -0.054 0.000 0.750 45 E HN 0.669 nan 8.360 nan 0.000 0.452 46 T N 1.159 115.710 114.554 -0.004 0.000 2.720 46 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 46 T C 1.501 176.219 174.700 0.029 0.000 1.037 46 T CA 1.099 63.206 62.100 0.011 0.000 1.144 46 T CB -0.398 68.487 68.868 0.027 0.000 0.864 46 T HN 0.159 nan 8.240 nan 0.000 0.444 47 F N 2.161 122.059 119.950 -0.087 0.000 2.126 47 F HA -0.113 4.415 4.527 0.002 0.000 0.299 47 F C 1.901 177.638 175.800 -0.104 0.000 1.096 47 F CA 0.883 58.831 58.000 -0.087 0.000 1.255 47 F CB -0.390 38.557 39.000 -0.089 0.000 0.997 47 F HN 0.024 nan 8.300 nan 0.000 0.479 48 I N 0.440 120.907 120.570 -0.172 0.000 2.208 48 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 48 I C 2.282 178.261 176.117 -0.230 0.000 1.097 48 I CA 1.563 62.700 61.300 -0.272 0.000 1.363 48 I CB -1.671 36.134 38.000 -0.325 0.000 1.051 48 I HN 0.255 nan 8.210 nan 0.000 0.413 49 E N 0.611 120.719 120.200 -0.154 0.000 2.072 49 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 49 E C 2.273 178.799 176.600 -0.124 0.000 0.985 49 E CA 0.820 57.156 56.400 -0.106 0.000 0.801 49 E CB -0.028 29.636 29.700 -0.061 0.000 0.750 49 E HN 0.257 nan 8.360 nan 0.000 0.452 50 K N 0.681 120.991 120.400 -0.151 0.000 2.097 50 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 50 K C 1.560 178.029 176.600 -0.217 0.000 1.049 50 K CA 1.160 57.358 56.287 -0.148 0.000 0.933 50 K CB 0.138 32.574 32.500 -0.108 0.000 0.717 50 K HN -0.052 nan 8.250 nan 0.000 0.442 51 E N 0.760 120.739 120.200 -0.368 0.000 2.478 51 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 51 E C -0.687 175.779 176.600 -0.223 0.000 1.045 51 E CA 0.216 56.393 56.400 -0.371 0.000 0.868 51 E CB 0.004 29.315 29.700 -0.648 0.000 0.885 51 E HN 0.246 nan 8.360 nan 0.000 0.505 52 D N -0.906 119.389 120.400 -0.174 0.000 2.828 52 D HA -0.197 4.443 4.640 -0.000 0.000 0.241 52 D C -0.463 175.785 176.300 -0.086 0.000 1.142 52 D CA 0.340 54.277 54.000 -0.104 0.000 0.755 52 D CB -0.994 39.761 40.800 -0.075 0.000 1.014 52 D HN 0.234 nan 8.370 nan 0.000 0.420 53 L N 0.707 121.874 121.223 -0.092 0.000 3.016 53 L HA 0.266 4.606 4.340 -0.000 0.000 0.267 53 L C 1.824 178.713 176.870 0.032 0.000 1.182 53 L CA -0.423 54.391 54.840 -0.044 0.000 0.997 53 L CB 0.253 42.263 42.059 -0.082 0.000 1.354 53 L HN 0.076 nan 8.230 nan 0.000 0.569 54 E N 0.895 121.111 120.200 0.027 0.000 2.086 54 E HA -0.286 4.064 4.350 -0.000 0.000 0.205 54 E C 1.801 178.489 176.600 0.147 0.000 1.027 54 E CA 2.059 58.517 56.400 0.097 0.000 0.830 54 E CB -0.017 29.715 29.700 0.053 0.000 0.751 54 E HN 0.453 nan 8.360 nan 0.000 0.456 55 E N 0.865 121.116 120.200 0.085 0.000 2.072 55 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 55 E C 2.087 178.738 176.600 0.085 0.000 0.985 55 E CA 0.931 57.374 56.400 0.071 0.000 0.801 55 E CB -0.369 29.355 29.700 0.040 0.000 0.750 55 E HN 0.038 nan 8.360 nan 0.000 0.452 56 K N 0.451 120.905 120.400 0.090 0.000 2.148 56 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 56 K C 1.851 178.548 176.600 0.162 0.000 1.050 56 K CA 1.066 57.410 56.287 0.095 0.000 0.942 56 K CB -0.773 31.762 32.500 0.059 0.000 0.724 56 K HN 0.297 nan 8.250 nan 0.000 0.446 57 F N 1.821 121.792 119.950 0.036 0.000 2.234 57 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 57 F C 2.034 177.921 175.800 0.145 0.000 1.089 57 F CA 1.249 59.297 58.000 0.081 0.000 1.343 57 F CB -0.071 38.950 39.000 0.035 0.000 1.040 57 F HN 0.155 nan 8.300 nan 0.000 0.498 58 E N -0.236 119.987 120.200 0.038 0.000 2.153 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 58 E C 2.277 178.837 176.600 -0.067 0.000 0.988 58 E CA 1.414 57.780 56.400 -0.057 0.000 0.811 58 E CB -0.187 29.531 29.700 0.030 0.000 0.746 58 E HN 0.505 nan 8.360 nan 0.000 0.466 59 S N 0.209 115.908 115.700 -0.002 0.000 2.414 59 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 59 S C 1.824 176.428 174.600 0.007 0.000 1.022 59 S CA 0.190 58.392 58.200 0.004 0.000 0.958 59 S CB -0.342 62.879 63.200 0.035 0.000 0.797 59 S HN 0.301 nan 8.310 nan 0.000 0.493 60 F N 3.033 122.901 119.950 -0.136 0.000 2.146 60 F HA 0.210 4.737 4.527 -0.000 0.000 0.298 60 F C 2.465 178.133 175.800 -0.221 0.000 1.096 60 F CA 0.822 58.737 58.000 -0.142 0.000 1.275 60 F CB -0.736 38.206 39.000 -0.097 0.000 1.008 60 F HN 0.271 nan 8.300 nan 0.000 0.480 61 A N 0.494 123.132 122.820 -0.304 0.000 1.930 61 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 61 A C 2.265 179.694 177.584 -0.258 0.000 1.175 61 A CA 2.254 54.064 52.037 -0.378 0.000 0.627 61 A CB -1.299 17.423 19.000 -0.463 0.000 0.815 61 A HN 0.413 nan 8.150 nan 0.000 0.443 62 K N -0.597 119.691 120.400 -0.187 0.000 2.155 62 K HA 0.367 4.687 4.320 -0.000 0.000 0.203 62 K C 2.241 178.757 176.600 -0.140 0.000 1.052 62 K CA 1.503 57.712 56.287 -0.130 0.000 0.948 62 K CB -1.209 31.240 32.500 -0.084 0.000 0.728 62 K HN 0.849 nan 8.250 nan 0.000 0.448 63 A N 0.837 123.550 122.820 -0.178 0.000 2.070 63 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 63 A C 2.306 179.761 177.584 -0.213 0.000 1.159 63 A CA 1.419 53.348 52.037 -0.179 0.000 0.656 63 A CB -0.482 18.403 19.000 -0.191 0.000 0.800 63 A HN 0.634 nan 8.150 nan 0.000 0.453 64 L N -0.236 120.823 121.223 -0.273 0.000 2.042 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 64 L C 2.796 179.579 176.870 -0.145 0.000 1.076 64 L CA 2.574 57.272 54.840 -0.237 0.000 0.749 64 L CB -0.486 41.423 42.059 -0.249 0.000 0.893 64 L HN 0.400 nan 8.230 nan 0.000 0.432 65 R N -0.199 120.229 120.500 -0.120 0.000 2.120 65 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 65 R C 2.053 178.312 176.300 -0.069 0.000 1.123 65 R CA 2.324 58.375 56.100 -0.082 0.000 0.975 65 R CB -1.972 28.286 30.300 -0.069 0.000 0.866 65 R HN 0.651 nan 8.270 nan 0.000 0.446 66 I N -0.101 120.424 120.570 -0.076 0.000 3.526 66 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 66 I C 0.809 176.891 176.117 -0.059 0.000 1.229 66 I CA 0.683 61.947 61.300 -0.059 0.000 1.408 66 I CB 0.093 38.062 38.000 -0.052 0.000 1.127 66 I HN 0.365 nan 8.210 nan 0.000 0.439 67 D N 1.014 121.367 120.400 -0.078 0.000 2.317 67 D HA 0.512 5.152 4.640 -0.000 0.000 0.234 67 D C 1.301 177.562 176.300 -0.065 0.000 1.112 67 D CA 0.597 54.555 54.000 -0.071 0.000 0.840 67 D CB 1.490 42.237 40.800 -0.088 0.000 1.078 67 D HN 0.466 nan 8.370 nan 0.000 0.486 68 E N 3.023 123.196 120.200 -0.045 0.000 2.152 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 68 E C 1.491 178.071 176.600 -0.034 0.000 0.983 68 E CA 1.207 57.585 56.400 -0.037 0.000 0.818 68 E CB -0.565 29.119 29.700 -0.026 0.000 0.758 68 E HN 0.751 nan 8.360 nan 0.000 0.467 69 E N -0.699 119.482 120.200 -0.032 0.000 2.072 69 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 69 E C 2.140 178.723 176.600 -0.029 0.000 0.985 69 E CA 1.041 57.428 56.400 -0.022 0.000 0.801 69 E CB -0.042 29.650 29.700 -0.013 0.000 0.750 69 E HN 0.404 nan 8.360 nan 0.000 0.452 70 L N 1.162 122.352 121.223 -0.056 0.000 2.109 70 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 70 L C 2.169 178.989 176.870 -0.083 0.000 1.086 70 L CA 1.600 56.389 54.840 -0.086 0.000 0.760 70 L CB -0.179 41.770 42.059 -0.182 0.000 0.910 70 L HN 0.045 nan 8.230 nan 0.000 0.437 71 Q N -0.979 118.774 119.800 -0.077 0.000 2.112 71 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 71 Q C 2.176 178.152 176.000 -0.040 0.000 0.987 71 Q CA 2.236 58.001 55.803 -0.063 0.000 0.858 71 Q CB -0.097 28.608 28.738 -0.054 0.000 0.905 71 Q HN 0.649 nan 8.270 nan 0.000 0.420 72 Q N -0.572 119.211 119.800 -0.030 0.000 2.187 72 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 72 Q C 2.168 178.161 176.000 -0.011 0.000 0.957 72 Q CA 0.880 56.672 55.803 -0.018 0.000 0.857 72 Q CB -0.005 28.725 28.738 -0.013 0.000 0.929 72 Q HN 0.028 nan 8.270 nan 0.000 0.453 73 K N 0.875 121.270 120.400 -0.007 0.000 2.057 73 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 73 K C 2.038 178.647 176.600 0.015 0.000 1.049 73 K CA 0.793 57.086 56.287 0.010 0.000 0.931 73 K CB -0.365 32.150 32.500 0.025 0.000 0.714 73 K HN 0.193 nan 8.250 nan 0.000 0.440 74 I N 1.097 121.668 120.570 0.002 0.000 2.233 74 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 74 I C 2.593 178.705 176.117 -0.008 0.000 1.093 74 I CA 1.370 62.673 61.300 0.005 0.000 1.380 74 I CB -1.257 36.732 38.000 -0.018 0.000 1.067 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 E N 0.508 120.697 120.200 -0.017 0.000 2.118 75 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 75 E C 2.377 178.965 176.600 -0.020 0.000 0.992 75 E CA 1.406 57.794 56.400 -0.021 0.000 0.804 75 E CB -0.201 29.488 29.700 -0.019 0.000 0.741 75 E HN 0.351 nan 8.360 nan 0.000 0.458 76 S N 0.130 115.823 115.700 -0.012 0.000 2.356 76 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 76 S C 2.085 176.677 174.600 -0.014 0.000 1.032 76 S CA 1.521 59.716 58.200 -0.009 0.000 1.005 76 S CB 0.004 63.204 63.200 -0.000 0.000 0.867 76 S HN 0.152 nan 8.310 nan 0.000 0.449 77 R N 0.506 121.001 120.500 -0.009 0.000 2.092 77 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 77 R C 2.464 178.738 176.300 -0.044 0.000 1.119 77 R CA 1.328 57.419 56.100 -0.014 0.000 0.970 77 R CB -0.141 30.164 30.300 0.008 0.000 0.864 77 R HN 0.344 nan 8.270 nan 0.000 0.440 78 K N -0.835 119.533 120.400 -0.054 0.000 2.020 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 78 K C 1.928 178.454 176.600 -0.125 0.000 1.050 78 K CA 2.231 58.458 56.287 -0.101 0.000 0.929 78 K CB -0.141 32.306 32.500 -0.088 0.000 0.714 78 K HN 0.214 nan 8.250 nan 0.000 0.443 79 T N 1.367 115.874 114.554 -0.079 0.000 2.684 79 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 79 T C 1.265 175.928 174.700 -0.062 0.000 1.036 79 T CA 1.726 63.788 62.100 -0.063 0.000 1.148 79 T CB -0.366 68.483 68.868 -0.031 0.000 0.863 79 T HN 0.221 nan 8.240 nan 0.000 0.436 80 D N 0.865 121.235 120.400 -0.050 0.000 2.097 80 D HA -0.013 4.627 4.640 -0.000 0.000 0.195 80 D C 2.113 178.380 176.300 -0.056 0.000 0.989 80 D CA 0.768 54.745 54.000 -0.039 0.000 0.827 80 D CB -0.442 40.343 40.800 -0.025 0.000 0.966 80 D HN 0.341 nan 8.370 nan 0.000 0.456 81 I N 0.354 120.871 120.570 -0.087 0.000 2.163 81 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 81 I C 2.480 178.498 176.117 -0.165 0.000 1.085 81 I CA 0.630 61.862 61.300 -0.114 0.000 1.347 81 I CB -0.078 37.840 38.000 -0.137 0.000 1.044 81 I HN -0.112 nan 8.210 nan 0.000 0.408 82 V N 0.954 120.716 119.914 -0.253 0.000 2.343 82 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 82 V C 2.266 178.324 176.094 -0.059 0.000 1.051 82 V CA 1.923 64.010 62.300 -0.355 0.000 1.036 82 V CB -0.298 31.284 31.823 -0.402 0.000 0.654 82 V HN 0.315 nan 8.190 nan 0.000 0.451 83 I N -0.478 120.079 120.570 -0.022 0.000 2.179 83 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 83 I C 2.609 178.754 176.117 0.047 0.000 1.088 83 I CA 1.749 63.069 61.300 0.032 0.000 1.357 83 I CB -0.334 37.675 38.000 0.015 0.000 1.051 83 I HN 0.329 nan 8.210 nan 0.000 0.409 84 Q N 0.441 120.254 119.800 0.022 0.000 2.079 84 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 84 Q C 2.313 178.352 176.000 0.064 0.000 0.974 84 Q CA 2.169 57.991 55.803 0.031 0.000 0.840 84 Q CB -0.360 28.384 28.738 0.009 0.000 0.898 84 Q HN 0.349 nan 8.270 nan 0.000 0.430 85 S N -0.938 114.815 115.700 0.088 0.000 2.359 85 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 85 S C 1.862 176.600 174.600 0.230 0.000 1.035 85 S CA 1.675 59.991 58.200 0.193 0.000 1.018 85 S CB -0.203 63.174 63.200 0.296 0.000 0.876 85 S HN 0.512 nan 8.310 nan 0.000 0.448 86 M N 0.775 120.530 119.600 0.258 0.000 2.117 86 M HA -0.076 4.403 4.480 -0.000 0.000 0.262 86 M C 2.459 178.817 176.300 0.097 0.000 1.065 86 M CA 1.533 56.943 55.300 0.184 0.000 1.114 86 M CB -0.542 32.172 32.600 0.190 0.000 1.361 86 M HN 0.484 nan 8.290 nan 0.000 0.408 87 A N 0.863 123.731 122.820 0.081 0.000 1.902 87 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 87 A C 1.841 179.453 177.584 0.046 0.000 1.181 87 A CA 1.828 53.895 52.037 0.049 0.000 0.623 87 A CB -0.763 18.261 19.000 0.040 0.000 0.818 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 N N 0.294 119.030 118.700 0.061 0.000 2.120 88 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 88 N C 1.642 177.187 175.510 0.058 0.000 1.024 88 N CA 1.633 54.720 53.050 0.062 0.000 0.852 88 N CB -0.492 38.035 38.487 0.067 0.000 1.003 88 N HN 0.590 nan 8.380 nan 0.000 0.424 89 I N 0.937 121.538 120.570 0.053 0.000 2.202 89 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 89 I C 2.824 178.954 176.117 0.021 0.000 1.091 89 I CA 0.851 62.168 61.300 0.030 0.000 1.368 89 I CB -0.822 37.174 38.000 -0.006 0.000 1.058 89 I HN 0.065 nan 8.210 nan 0.000 0.410 90 L N -0.758 120.475 121.223 0.015 0.000 2.127 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 90 L C 2.623 179.471 176.870 -0.037 0.000 1.089 90 L CA 2.634 57.472 54.840 -0.004 0.000 0.757 90 L CB -1.599 40.461 42.059 0.002 0.000 0.899 90 L HN 0.336 nan 8.230 nan 0.000 0.434 91 S N -0.478 115.204 115.700 -0.030 0.000 2.368 91 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 91 S C 2.268 176.793 174.600 -0.125 0.000 1.029 91 S CA 1.601 59.748 58.200 -0.090 0.000 0.988 91 S CB -0.646 62.559 63.200 0.009 0.000 0.838 91 S HN 0.839 nan 8.310 nan 0.000 0.462 92 G N 1.169 109.994 108.800 0.043 0.000 2.484 92 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 92 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 92 G C 1.330 176.307 174.900 0.128 0.000 1.130 92 G CA 0.473 45.661 45.100 0.147 0.000 0.784 92 G HN 0.495 nan 8.290 nan 0.000 0.543 93 L N 0.010 121.257 121.223 0.039 0.000 1.988 93 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 93 L C 2.780 179.648 176.870 -0.003 0.000 1.071 93 L CA 0.982 55.849 54.840 0.045 0.000 0.744 93 L CB -0.511 41.553 42.059 0.008 0.000 0.893 93 L HN 0.080 nan 8.230 nan 0.000 0.433 94 E N -0.233 119.898 120.200 -0.115 0.000 2.209 94 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 94 E C 2.089 178.552 176.600 -0.228 0.000 0.993 94 E CA 1.064 57.354 56.400 -0.184 0.000 0.819 94 E CB -0.228 29.326 29.700 -0.245 0.000 0.745 94 E HN 0.535 nan 8.360 nan 0.000 0.477 95 H N -0.893 118.077 119.070 -0.166 0.000 2.524 95 H HA 0.000 4.554 4.556 -0.003 0.000 0.282 95 H C 1.233 176.206 175.328 -0.591 0.000 1.016 95 H CA 0.913 56.739 56.048 -0.370 0.000 1.270 95 H CB 0.253 29.756 29.762 -0.431 0.000 1.394 95 H HN 0.346 nan 8.280 nan 0.000 0.568 96 H N -2.425 116.698 119.070 0.090 0.000 2.893 96 H HA 0.099 4.656 4.556 0.002 0.000 0.270 96 H C 1.361 176.704 175.328 0.026 0.000 1.095 96 H CA 0.633 56.712 56.048 0.052 0.000 1.186 96 H CB 0.108 29.896 29.762 0.043 0.000 1.562 96 H HN 0.663 nan 8.280 nan 0.000 0.536 97 H N -1.468 117.642 119.070 0.066 0.000 2.505 97 H HA 0.392 4.948 4.556 -0.000 0.000 0.289 97 H C 1.422 176.757 175.328 0.010 0.000 1.052 97 H CA 0.805 56.873 56.048 0.035 0.000 1.156 97 H CB -1.127 28.645 29.762 0.017 0.000 1.507 97 H HN 0.758 nan 8.280 nan 0.000 0.548 98 H N -3.396 115.679 119.070 0.009 0.000 2.089 98 H HA 0.594 5.150 4.556 -0.000 0.000 0.206 98 H C 1.000 176.338 175.328 0.016 0.000 0.872 98 H CA 1.576 57.626 56.048 0.004 0.000 0.979 98 H CB 0.146 29.903 29.762 -0.009 0.000 1.266 98 H HN 1.264 nan 8.280 nan 0.000 0.389 99 H N 0.000 119.082 119.070 0.020 0.000 2.539 99 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 99 H CA 0.000 56.067 56.048 0.032 0.000 1.023 99 H CB 0.000 29.773 29.762 0.019 0.000 1.292 99 H HN 0.000 nan 8.280 nan 0.000 0.496