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 2p06_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYFRLAEKFL REXHAKYXKR VSRPGNTPRP WFDFSEERLL SRLFEEXDEL DATA SEQUENCE REAVEKEDWE NLRDELLDVA NFCXYLWGKL SVK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.271 176.300 -0.048 0.000 2.045 2 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 3 Y N 0.170 120.318 120.300 -0.253 0.000 2.128 3 Y HA -0.130 4.419 4.550 -0.000 0.000 0.284 3 Y C 1.879 177.684 175.900 -0.159 0.000 1.154 3 Y CA 1.846 59.783 58.100 -0.273 0.000 1.149 3 Y CB -0.222 37.981 38.460 -0.429 0.000 0.976 3 Y HN 0.285 nan 8.280 nan 0.000 0.505 4 F N -0.033 120.047 119.950 0.216 0.000 2.095 4 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 4 F C 2.515 178.324 175.800 0.015 0.000 1.104 4 F CA 1.683 59.763 58.000 0.134 0.000 1.232 4 F CB -1.066 37.994 39.000 0.100 0.000 0.987 4 F HN -0.061 nan 8.300 nan 0.000 0.475 5 R N 0.096 120.700 120.500 0.174 0.000 2.075 5 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 5 R C 2.123 178.430 176.300 0.012 0.000 1.126 5 R CA 0.717 56.865 56.100 0.081 0.000 0.963 5 R CB -1.099 29.236 30.300 0.059 0.000 0.858 5 R HN 0.243 nan 8.270 nan 0.000 0.435 6 L N 0.147 121.332 121.223 -0.063 0.000 2.017 6 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 6 L C 1.951 178.754 176.870 -0.112 0.000 1.073 6 L CA 2.335 57.100 54.840 -0.126 0.000 0.745 6 L CB -1.099 40.813 42.059 -0.245 0.000 0.894 6 L HN 0.199 nan 8.230 nan 0.000 0.432 7 A N -0.884 121.822 122.820 -0.190 0.000 1.933 7 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 7 A C 2.145 179.760 177.584 0.051 0.000 1.175 7 A CA 1.755 53.735 52.037 -0.095 0.000 0.628 7 A CB -0.638 18.286 19.000 -0.127 0.000 0.814 7 A HN 0.637 nan 8.150 nan 0.000 0.444 8 E N -0.125 120.107 120.200 0.053 0.000 2.051 8 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 8 E C 2.070 178.699 176.600 0.048 0.000 0.991 8 E CA 1.457 57.886 56.400 0.048 0.000 0.799 8 E CB -0.158 29.569 29.700 0.045 0.000 0.748 8 E HN 0.579 nan 8.360 nan 0.000 0.449 9 K N 0.024 120.458 120.400 0.056 0.000 2.057 9 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 9 K C 2.033 178.702 176.600 0.115 0.000 1.049 9 K CA 1.123 57.451 56.287 0.068 0.000 0.931 9 K CB -0.217 32.318 32.500 0.057 0.000 0.714 9 K HN 0.069 nan 8.250 nan 0.000 0.440 10 F N 1.686 121.608 119.950 -0.046 0.000 2.163 10 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 10 F C 1.976 177.761 175.800 -0.024 0.000 1.094 10 F CA 0.713 58.686 58.000 -0.045 0.000 1.290 10 F CB -0.376 38.573 39.000 -0.086 0.000 1.017 10 F HN -0.113 nan 8.300 nan 0.000 0.483 11 L N 1.009 122.226 121.223 -0.010 0.000 2.042 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 11 L C 2.421 179.251 176.870 -0.066 0.000 1.076 11 L CA 1.814 56.594 54.840 -0.100 0.000 0.749 11 L CB -0.817 41.217 42.059 -0.043 0.000 0.893 11 L HN 0.066 nan 8.230 nan 0.000 0.432 12 R N -0.439 120.054 120.500 -0.011 0.000 2.081 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 12 R C 0.926 177.249 176.300 0.039 0.000 1.131 12 R CA 0.681 56.804 56.100 0.038 0.000 0.960 12 R CB -0.378 29.946 30.300 0.039 0.000 0.856 12 R HN 0.438 nan 8.270 nan 0.000 0.436 16 A N 1.216 124.030 122.820 -0.010 0.000 1.933 16 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 16 A C 2.106 179.665 177.584 -0.041 0.000 1.175 16 A CA 2.046 54.043 52.037 -0.067 0.000 0.628 16 A CB -0.406 18.593 19.000 -0.001 0.000 0.814 16 A HN 0.300 nan 8.150 nan 0.000 0.444 17 K N -0.966 119.440 120.400 0.011 0.000 2.057 17 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 17 K C 0.933 177.588 176.600 0.092 0.000 1.050 17 K CA 0.765 57.080 56.287 0.046 0.000 0.935 17 K CB -0.615 31.917 32.500 0.053 0.000 0.715 17 K HN 0.516 nan 8.250 nan 0.000 0.439 21 R N 2.029 122.502 120.500 -0.045 0.000 2.066 21 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 21 R C 2.078 178.345 176.300 -0.055 0.000 1.131 21 R CA 2.021 58.126 56.100 0.008 0.000 0.955 21 R CB -0.088 30.287 30.300 0.124 0.000 0.851 21 R HN 0.154 nan 8.270 nan 0.000 0.432 22 V N -0.504 119.291 119.914 -0.198 0.000 2.913 22 V HA -0.102 4.018 4.120 -0.000 0.000 0.260 22 V C 1.960 177.965 176.094 -0.148 0.000 1.098 22 V CA 1.771 63.937 62.300 -0.222 0.000 1.121 22 V CB -0.376 31.177 31.823 -0.449 0.000 0.714 22 V HN 0.438 nan 8.190 nan 0.000 0.487 23 S N 0.174 115.796 115.700 -0.129 0.000 2.481 23 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 23 S C 1.158 175.730 174.600 -0.047 0.000 0.996 23 S CA -0.153 57.998 58.200 -0.083 0.000 0.942 23 S CB -0.569 62.586 63.200 -0.074 0.000 0.768 23 S HN 0.718 nan 8.310 nan 0.000 0.520 24 R N 2.546 123.026 120.500 -0.034 0.000 2.537 24 R HA 0.268 4.608 4.340 -0.000 0.000 0.280 24 R C -2.683 173.611 176.300 -0.010 0.000 1.058 24 R CA -1.567 54.526 56.100 -0.011 0.000 1.057 24 R CB -0.431 29.874 30.300 0.008 0.000 0.973 24 R HN 0.241 nan 8.270 nan 0.000 0.438 25 P HA -0.069 nan 4.420 nan 0.000 0.265 25 P C 0.752 178.055 177.300 0.005 0.000 1.187 25 P CA 0.881 63.979 63.100 -0.004 0.000 0.766 25 P CB 0.612 32.311 31.700 -0.001 0.000 0.820 26 G N 1.967 110.768 108.800 0.002 0.000 2.253 26 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 26 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 26 G C 0.347 175.260 174.900 0.022 0.000 0.998 26 G CA -0.103 45.005 45.100 0.013 0.000 0.621 26 G HN 0.596 nan 8.290 nan 0.000 0.524 27 N N 1.052 119.761 118.700 0.016 0.000 2.513 27 N HA 0.461 5.201 4.740 -0.000 0.000 0.268 27 N C 0.405 175.892 175.510 -0.037 0.000 1.180 27 N CA 0.877 53.942 53.050 0.025 0.000 0.948 27 N CB 0.841 39.343 38.487 0.025 0.000 1.083 27 N HN 0.235 nan 8.380 nan 0.000 0.455 28 T N 2.407 116.916 114.554 -0.074 0.000 2.916 28 T HA 0.145 4.495 4.350 -0.000 0.000 0.303 28 T C -1.535 173.034 174.700 -0.218 0.000 1.025 28 T CA -1.495 60.484 62.100 -0.201 0.000 1.142 28 T CB 0.648 69.263 68.868 -0.421 0.000 0.947 28 T HN 0.391 nan 8.240 nan 0.000 0.544 29 P HA 0.129 nan 4.420 nan 0.000 0.245 29 P C 0.058 177.202 177.300 -0.260 0.000 1.212 29 P CA 0.391 63.411 63.100 -0.132 0.000 0.774 29 P CB 0.272 31.938 31.700 -0.057 0.000 0.999 30 R N 0.370 120.476 120.500 -0.656 0.000 2.674 30 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 30 R C -1.945 173.519 176.300 -1.394 0.000 1.492 30 R CA -1.459 53.739 56.100 -1.503 0.000 1.624 30 R CB 0.804 30.442 30.300 -1.103 0.000 1.307 30 R HN 0.051 nan 8.270 nan 0.000 0.683 31 P HA -0.195 nan 4.420 nan 0.000 0.216 31 P C 0.946 177.948 177.300 -0.497 0.000 1.150 31 P CA 1.264 63.823 63.100 -0.901 0.000 0.843 31 P CB -0.041 31.375 31.700 -0.474 0.000 0.787 32 W N -1.647 119.476 121.300 -0.296 0.000 2.468 32 W HA 0.014 4.674 4.660 0.000 0.000 0.262 32 W C 1.769 178.334 176.519 0.077 0.000 1.241 32 W CA 0.127 57.456 57.345 -0.026 0.000 1.232 32 W CB -1.563 27.903 29.460 0.010 0.000 1.124 32 W HN -0.129 nan 8.180 nan 0.000 0.597 33 F N 1.029 120.663 119.950 -0.527 0.000 2.553 33 F HA 0.158 4.685 4.527 -0.000 0.000 0.282 33 F C 1.721 177.371 175.800 -0.251 0.000 1.089 33 F CA 0.828 58.650 58.000 -0.297 0.000 1.411 33 F CB -0.264 38.499 39.000 -0.395 0.000 1.125 33 F HN -0.322 nan 8.300 nan 0.000 0.610 34 D N -0.173 119.990 120.400 -0.395 0.000 2.249 34 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 34 D C 0.159 176.339 176.300 -0.201 0.000 0.962 34 D CA 0.818 54.583 54.000 -0.392 0.000 0.860 34 D CB 0.051 40.553 40.800 -0.495 0.000 0.955 34 D HN 0.036 nan 8.370 nan 0.000 0.505 35 F N 1.097 120.987 119.950 -0.100 0.000 2.399 35 F HA 0.276 4.803 4.527 -0.001 0.000 0.328 35 F C 1.285 177.072 175.800 -0.022 0.000 1.084 35 F CA -2.037 55.946 58.000 -0.029 0.000 1.053 35 F CB 0.697 39.728 39.000 0.051 0.000 1.209 35 F HN -0.313 nan 8.300 nan 0.000 0.502 36 S N 0.476 116.300 115.700 0.206 0.000 2.600 36 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 36 S C 0.911 175.591 174.600 0.133 0.000 1.325 36 S CA -0.532 57.732 58.200 0.106 0.000 1.002 36 S CB 0.862 64.094 63.200 0.054 0.000 0.921 36 S HN 0.575 nan 8.310 nan 0.000 0.554 37 E N 1.215 121.474 120.200 0.098 0.000 2.097 37 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 37 E C 1.874 178.535 176.600 0.102 0.000 1.000 37 E CA 1.972 58.439 56.400 0.111 0.000 0.804 37 E CB -0.306 29.440 29.700 0.076 0.000 0.740 37 E HN 0.813 nan 8.360 nan 0.000 0.454 38 E N -0.217 120.019 120.200 0.059 0.000 2.072 38 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 38 E C 1.987 178.600 176.600 0.021 0.000 0.985 38 E CA 1.026 57.443 56.400 0.028 0.000 0.801 38 E CB -0.066 29.633 29.700 -0.002 0.000 0.750 38 E HN -0.040 nan 8.360 nan 0.000 0.452 39 R N 0.709 121.217 120.500 0.013 0.000 2.075 39 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 39 R C 1.980 178.302 176.300 0.036 0.000 1.126 39 R CA 1.177 57.243 56.100 -0.057 0.000 0.963 39 R CB -0.652 29.528 30.300 -0.199 0.000 0.858 39 R HN 0.218 nan 8.270 nan 0.000 0.435 40 L N -0.151 121.183 121.223 0.185 0.000 2.046 40 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 40 L C 2.373 179.431 176.870 0.313 0.000 1.077 40 L CA 1.216 56.269 54.840 0.354 0.000 0.747 40 L CB -0.464 41.834 42.059 0.399 0.000 0.896 40 L HN 0.206 nan 8.230 nan 0.000 0.432 41 L N -1.070 120.291 121.223 0.230 0.000 1.989 41 L HA -0.265 4.074 4.340 -0.000 0.000 0.211 41 L C 2.882 179.901 176.870 0.248 0.000 1.071 41 L CA 1.495 56.488 54.840 0.256 0.000 0.749 41 L CB -0.439 41.709 42.059 0.149 0.000 0.890 41 L HN 0.237 nan 8.230 nan 0.000 0.431 42 S N -0.629 115.124 115.700 0.088 0.000 2.365 42 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 42 S C 2.205 176.842 174.600 0.062 0.000 1.039 42 S CA 1.238 59.452 58.200 0.023 0.000 1.033 42 S CB -0.110 63.063 63.200 -0.046 0.000 0.887 42 S HN 0.268 nan 8.310 nan 0.000 0.447 43 R N 0.484 121.005 120.500 0.035 0.000 2.081 43 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 43 R C 2.314 178.527 176.300 -0.145 0.000 1.131 43 R CA 1.172 57.206 56.100 -0.109 0.000 0.960 43 R CB -1.440 28.787 30.300 -0.120 0.000 0.856 43 R HN 0.469 nan 8.270 nan 0.000 0.436 44 L N 0.278 121.559 121.223 0.096 0.000 2.046 44 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 44 L C 2.018 178.928 176.870 0.067 0.000 1.077 44 L CA 1.643 56.556 54.840 0.123 0.000 0.747 44 L CB -0.638 41.569 42.059 0.248 0.000 0.896 44 L HN -0.053 nan 8.230 nan 0.000 0.432 45 F N 0.437 120.385 119.950 -0.003 0.000 2.134 45 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 45 F C 2.446 178.225 175.800 -0.034 0.000 1.097 45 F CA 1.687 59.683 58.000 -0.006 0.000 1.264 45 F CB -0.561 38.438 39.000 -0.000 0.000 1.001 45 F HN 0.204 nan 8.300 nan 0.000 0.479 46 E N -0.256 120.009 120.200 0.109 0.000 2.058 46 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 46 E C 1.077 177.655 176.600 -0.037 0.000 0.997 46 E CA 0.915 57.321 56.400 0.009 0.000 0.801 46 E CB -0.174 29.496 29.700 -0.050 0.000 0.746 46 E HN 0.287 nan 8.360 nan 0.000 0.450 50 E N 1.170 121.368 120.200 -0.004 0.000 2.110 50 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 50 E C 2.187 178.789 176.600 0.004 0.000 0.988 50 E CA 0.685 57.083 56.400 -0.004 0.000 0.804 50 E CB 0.298 29.994 29.700 -0.007 0.000 0.745 50 E HN 0.212 nan 8.360 nan 0.000 0.458 51 L N 0.965 122.194 121.223 0.011 0.000 2.027 51 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 51 L C 2.421 179.307 176.870 0.026 0.000 1.074 51 L CA 1.303 56.159 54.840 0.026 0.000 0.745 51 L CB -0.034 42.044 42.059 0.031 0.000 0.898 51 L HN -0.003 nan 8.230 nan 0.000 0.433 52 R N -0.062 120.447 120.500 0.016 0.000 2.083 52 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 52 R C 2.106 178.409 176.300 0.005 0.000 1.137 52 R CA 2.098 58.208 56.100 0.016 0.000 0.951 52 R CB -0.496 29.811 30.300 0.011 0.000 0.851 52 R HN 0.528 nan 8.270 nan 0.000 0.434 53 E N 0.460 120.657 120.200 -0.005 0.000 2.085 53 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 53 E C 2.071 178.643 176.600 -0.046 0.000 0.994 53 E CA 1.374 57.761 56.400 -0.022 0.000 0.801 53 E CB -0.171 29.516 29.700 -0.021 0.000 0.743 53 E HN 0.396 nan 8.360 nan 0.000 0.453 54 A N 0.813 123.610 122.820 -0.038 0.000 1.902 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 54 A C 2.503 180.010 177.584 -0.127 0.000 1.181 54 A CA 1.220 53.213 52.037 -0.073 0.000 0.623 54 A CB -0.619 18.368 19.000 -0.021 0.000 0.818 54 A HN 0.128 nan 8.150 nan 0.000 0.443 55 V N 0.079 119.977 119.914 -0.025 0.000 2.343 55 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 55 V C 2.364 178.422 176.094 -0.059 0.000 1.051 55 V CA 2.307 64.626 62.300 0.033 0.000 1.036 55 V CB -0.872 31.035 31.823 0.140 0.000 0.654 55 V HN 0.647 nan 8.190 nan 0.000 0.451 56 E N 0.005 120.174 120.200 -0.051 0.000 2.106 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 56 E C 2.045 178.577 176.600 -0.113 0.000 0.984 56 E CA 1.017 57.386 56.400 -0.053 0.000 0.806 56 E CB -0.112 29.570 29.700 -0.031 0.000 0.750 56 E HN 0.552 nan 8.360 nan 0.000 0.458 57 K N 0.556 120.854 120.400 -0.169 0.000 2.487 57 K HA -0.002 4.317 4.320 -0.000 0.000 0.192 57 K C -0.294 176.084 176.600 -0.371 0.000 1.027 57 K CA 0.239 56.402 56.287 -0.207 0.000 1.054 57 K CB 0.248 32.645 32.500 -0.171 0.000 0.824 57 K HN 0.066 nan 8.250 nan 0.000 0.510 58 E N 1.134 120.974 120.200 -0.600 0.000 2.440 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.246 58 E C -0.587 175.134 176.600 -1.466 0.000 1.165 58 E CA 0.423 56.016 56.400 -1.345 0.000 0.726 58 E CB -1.241 28.044 29.700 -0.692 0.000 1.271 58 E HN 0.240 nan 8.360 nan 0.000 0.397 59 D N -0.335 119.535 120.400 -0.885 0.000 2.563 59 D HA 0.102 4.742 4.640 -0.000 0.000 0.222 59 D C 0.441 176.547 176.300 -0.323 0.000 1.145 59 D CA -0.332 53.368 54.000 -0.499 0.000 1.001 59 D CB -0.344 40.307 40.800 -0.248 0.000 1.049 59 D HN 0.304 nan 8.370 nan 0.000 0.515 60 W N 1.423 122.728 121.300 0.008 0.000 2.402 60 W HA -0.030 4.630 4.660 -0.000 0.000 0.286 60 W C 2.161 178.688 176.519 0.013 0.000 1.221 60 W CA -0.101 57.249 57.345 0.009 0.000 1.257 60 W CB 0.050 29.513 29.460 0.006 0.000 1.120 60 W HN 0.351 nan 8.180 nan 0.000 0.551 61 E N 1.278 121.584 120.200 0.177 0.000 2.051 61 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 61 E C 1.934 178.585 176.600 0.085 0.000 0.991 61 E CA 1.577 58.044 56.400 0.112 0.000 0.799 61 E CB -0.296 29.444 29.700 0.066 0.000 0.748 61 E HN 0.136 nan 8.360 nan 0.000 0.449 62 N N 0.111 118.840 118.700 0.049 0.000 2.309 62 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 62 N C 1.725 177.276 175.510 0.068 0.000 1.018 62 N CA 0.429 53.502 53.050 0.038 0.000 0.876 62 N CB -0.152 38.335 38.487 -0.001 0.000 0.972 62 N HN 0.161 nan 8.380 nan 0.000 0.434 63 L N 1.095 122.383 121.223 0.109 0.000 2.042 63 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 63 L C 2.076 179.026 176.870 0.133 0.000 1.076 63 L CA 1.622 56.551 54.840 0.148 0.000 0.749 63 L CB -0.567 41.657 42.059 0.275 0.000 0.893 63 L HN 0.135 nan 8.230 nan 0.000 0.432 64 R N -0.544 120.034 120.500 0.131 0.000 2.081 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 64 R C 1.933 178.301 176.300 0.114 0.000 1.131 64 R CA 1.519 57.692 56.100 0.121 0.000 0.960 64 R CB -0.540 29.825 30.300 0.109 0.000 0.856 64 R HN 0.446 nan 8.270 nan 0.000 0.436 65 D N 0.405 120.859 120.400 0.090 0.000 2.117 65 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 65 D C 1.843 178.193 176.300 0.083 0.000 0.987 65 D CA 1.040 55.086 54.000 0.077 0.000 0.829 65 D CB -0.023 40.813 40.800 0.060 0.000 0.961 65 D HN 0.115 nan 8.370 nan 0.000 0.460 66 E N 0.230 120.479 120.200 0.083 0.000 2.150 66 E HA -0.065 4.284 4.350 -0.000 0.000 0.193 66 E C 2.439 179.098 176.600 0.098 0.000 0.985 66 E CA 0.145 56.592 56.400 0.079 0.000 0.814 66 E CB -0.176 29.562 29.700 0.063 0.000 0.752 66 E HN 0.373 nan 8.360 nan 0.000 0.466 67 L N 0.196 121.492 121.223 0.121 0.000 2.093 67 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 67 L C 2.470 179.461 176.870 0.202 0.000 1.085 67 L CA 0.731 55.667 54.840 0.162 0.000 0.755 67 L CB -0.390 41.778 42.059 0.181 0.000 0.904 67 L HN 0.101 nan 8.230 nan 0.000 0.435 68 L N -0.737 120.572 121.223 0.142 0.000 2.056 68 L HA -0.198 4.141 4.340 -0.000 0.000 0.207 68 L C 2.238 179.134 176.870 0.044 0.000 1.078 68 L CA 0.989 55.840 54.840 0.018 0.000 0.749 68 L CB -0.639 41.406 42.059 -0.024 0.000 0.901 68 L HN 0.240 nan 8.230 nan 0.000 0.433 69 D N -0.108 120.357 120.400 0.109 0.000 2.104 69 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 69 D C 2.353 178.787 176.300 0.223 0.000 0.994 69 D CA 1.184 55.300 54.000 0.192 0.000 0.830 69 D CB -0.268 40.625 40.800 0.155 0.000 0.959 69 D HN 0.062 nan 8.370 nan 0.000 0.452 70 V N 1.380 121.380 119.914 0.144 0.000 2.295 70 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 70 V C 2.520 178.680 176.094 0.110 0.000 1.049 70 V CA 1.854 64.230 62.300 0.126 0.000 1.024 70 V CB -0.826 31.044 31.823 0.079 0.000 0.648 70 V HN 0.192 nan 8.190 nan 0.000 0.447 71 A N 0.177 123.056 122.820 0.099 0.000 1.908 71 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 71 A C 2.109 179.628 177.584 -0.109 0.000 1.181 71 A CA 2.105 54.178 52.037 0.060 0.000 0.627 71 A CB -0.701 18.406 19.000 0.178 0.000 0.818 71 A HN 0.578 nan 8.150 nan 0.000 0.445 72 N N -0.817 117.761 118.700 -0.203 0.000 2.084 72 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 72 N C 1.397 176.283 175.510 -1.040 0.000 1.030 72 N CA 1.471 54.153 53.050 -0.614 0.000 0.849 72 N CB -0.550 37.650 38.487 -0.478 0.000 1.012 72 N HN 0.513 nan 8.380 nan 0.000 0.423 73 F N 1.081 120.780 119.950 -0.419 0.000 2.325 73 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 73 F C 1.740 177.531 175.800 -0.016 0.000 1.090 73 F CA -0.019 57.888 58.000 -0.156 0.000 1.392 73 F CB -0.223 38.822 39.000 0.075 0.000 1.053 73 F HN -0.060 nan 8.300 nan 0.000 0.521 77 L N 0.251 121.731 121.223 0.429 0.000 2.046 77 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 77 L C 2.162 179.214 176.870 0.304 0.000 1.077 77 L CA 2.228 57.278 54.840 0.349 0.000 0.747 77 L CB -0.753 41.499 42.059 0.322 0.000 0.896 77 L HN 0.455 nan 8.230 nan 0.000 0.432 78 W N 0.299 121.682 121.300 0.138 0.000 2.338 78 W HA -0.139 4.521 4.660 -0.000 0.000 0.304 78 W C 2.246 178.822 176.519 0.096 0.000 1.212 78 W CA 2.390 59.792 57.345 0.095 0.000 1.264 78 W CB -0.624 28.871 29.460 0.059 0.000 1.142 78 W HN 0.235 nan 8.180 nan 0.000 0.512 79 G N 0.371 109.395 108.800 0.374 0.000 2.433 79 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.216 79 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.216 79 G C 1.404 176.354 174.900 0.082 0.000 1.186 79 G CA 1.442 46.661 45.100 0.197 0.000 0.779 79 G HN 0.243 nan 8.290 nan 0.000 0.543 80 K N 0.274 120.786 120.400 0.187 0.000 2.063 80 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 80 K C 2.447 179.063 176.600 0.026 0.000 1.048 80 K CA 1.034 57.408 56.287 0.146 0.000 0.928 80 K CB -0.498 32.117 32.500 0.191 0.000 0.713 80 K HN 0.351 nan 8.250 nan 0.000 0.442 81 L N -0.010 121.193 121.223 -0.034 0.000 2.291 81 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 81 L C 1.956 178.693 176.870 -0.221 0.000 1.120 81 L CA 0.849 55.628 54.840 -0.101 0.000 0.799 81 L CB -0.134 41.870 42.059 -0.091 0.000 0.925 81 L HN 0.131 nan 8.230 nan 0.000 0.446 82 S N -0.921 114.550 115.700 -0.381 0.000 2.446 82 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 82 S C 1.976 176.433 174.600 -0.238 0.000 1.016 82 S CA 0.447 58.352 58.200 -0.491 0.000 0.943 82 S CB 0.216 62.799 63.200 -1.027 0.000 0.786 82 S HN 0.131 nan 8.310 nan 0.000 0.508 83 V N 2.004 121.840 119.914 -0.130 0.000 2.302 83 V HA -0.007 4.112 4.120 -0.000 0.000 0.243 83 V C 1.815 177.890 176.094 -0.031 0.000 1.036 83 V CA 1.602 63.881 62.300 -0.036 0.000 1.020 83 V CB -1.111 30.738 31.823 0.043 0.000 0.657 83 V HN 0.613 nan 8.190 nan 0.000 0.453 84 K N 0.000 120.381 120.400 -0.032 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 84 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543