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 2ehp_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAIFTHEGKV EGVPGNYPLT AENLFRIGLA LCTLWILDKE IEEPTLSIPE DATA SEQUENCE TNFVTLALSV GFXNAGGSVN VGKGGDIKLF LQKGEIYVLE FQPLSETDIK DATA SEQUENCE KLESILFGRA XIPKKTGEDI GSFKC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.405 177.300 0.175 0.000 1.155 2 P CA 0.000 63.206 63.100 0.177 0.000 0.800 2 P CB 0.000 31.847 31.700 0.245 0.000 0.726 3 A N 0.516 123.461 122.820 0.208 0.000 1.878 3 A HA 0.093 4.412 4.320 -0.001 0.000 0.213 3 A C 1.434 179.156 177.584 0.229 0.000 1.192 3 A CA 1.605 53.742 52.037 0.167 0.000 0.619 3 A CB -0.567 18.465 19.000 0.054 0.000 0.837 3 A HN 0.654 nan 8.150 nan 0.000 0.446 4 I N -6.268 114.495 120.570 0.323 0.000 4.312 4 I HA 0.439 4.608 4.170 -0.001 0.000 0.324 4 I C -0.089 176.066 176.117 0.064 0.000 1.298 4 I CA -0.425 60.986 61.300 0.185 0.000 1.231 4 I CB 0.311 38.399 38.000 0.147 0.000 1.152 4 I HN -0.002 nan 8.210 nan 0.000 0.421 5 F N 3.172 123.207 119.950 0.142 0.000 2.385 5 F HA 0.442 4.969 4.527 -0.001 0.000 0.336 5 F C 1.288 177.159 175.800 0.117 0.000 1.100 5 F CA -0.468 57.606 58.000 0.122 0.000 1.116 5 F CB 1.526 40.591 39.000 0.110 0.000 1.166 5 F HN 0.011 nan 8.300 nan 0.000 0.511 6 T N -1.530 113.189 114.554 0.275 0.000 2.824 6 T HA 0.099 4.448 4.350 -0.001 0.000 0.277 6 T C 1.270 176.094 174.700 0.206 0.000 0.975 6 T CA -0.377 61.845 62.100 0.204 0.000 0.966 6 T CB 0.745 69.684 68.868 0.118 0.000 1.054 6 T HN 0.765 nan 8.240 nan 0.000 0.533 7 H N -0.346 118.802 119.070 0.130 0.000 2.545 7 H HA 0.065 4.621 4.556 -0.001 0.000 0.282 7 H C 0.870 176.265 175.328 0.111 0.000 1.020 7 H CA 1.264 57.376 56.048 0.107 0.000 1.243 7 H CB -0.125 29.681 29.762 0.074 0.000 1.377 7 H HN 0.818 nan 8.280 nan 0.000 0.581 8 E N 0.427 120.376 120.200 -0.419 0.000 2.465 8 E HA 0.158 4.508 4.350 -0.001 0.000 0.191 8 E C 0.803 177.409 176.600 0.010 0.000 1.053 8 E CA 0.159 56.388 56.400 -0.286 0.000 0.869 8 E CB 0.371 29.876 29.700 -0.324 0.000 0.977 8 E HN 0.706 nan 8.360 nan 0.000 0.483 9 G N 2.333 111.223 108.800 0.149 0.000 2.160 9 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 9 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 9 G C -0.073 175.110 174.900 0.472 0.000 1.022 9 G CA 0.220 45.537 45.100 0.360 0.000 0.741 9 G HN 0.141 nan 8.290 nan 0.000 0.508 10 K N -0.657 119.916 120.400 0.287 0.000 2.123 10 K HA 0.719 5.038 4.320 -0.001 0.000 0.259 10 K C -0.288 176.346 176.600 0.057 0.000 0.960 10 K CA -0.861 55.525 56.287 0.166 0.000 0.872 10 K CB 2.670 35.208 32.500 0.064 0.000 1.079 10 K HN 0.052 nan 8.250 nan 0.000 0.440 11 V N 2.314 122.208 119.914 -0.034 0.000 2.638 11 V HA 0.235 4.354 4.120 -0.001 0.000 0.306 11 V C -0.764 175.294 176.094 -0.061 0.000 1.052 11 V CA -0.867 61.332 62.300 -0.167 0.000 0.885 11 V CB 1.691 33.314 31.823 -0.333 0.000 0.999 11 V HN 0.882 nan 8.190 nan 0.000 0.424 12 E N 3.212 123.385 120.200 -0.045 0.000 2.256 12 E HA 0.918 5.267 4.350 -0.001 0.000 0.267 12 E C -0.190 176.408 176.600 -0.004 0.000 0.892 12 E CA -0.836 55.566 56.400 0.003 0.000 0.775 12 E CB 2.759 32.472 29.700 0.022 0.000 1.207 12 E HN 0.924 nan 8.360 nan 0.000 0.420 13 G N 0.328 109.143 108.800 0.026 0.000 2.328 13 G HA2 0.318 4.277 3.960 -0.001 0.000 0.295 13 G HA3 0.318 4.277 3.960 -0.001 0.000 0.295 13 G C -1.518 173.384 174.900 0.004 0.000 1.413 13 G CA -0.800 44.304 45.100 0.007 0.000 0.817 13 G HN 0.418 nan 8.290 nan 0.000 0.546 14 V N 1.938 121.839 119.914 -0.021 0.000 2.432 14 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 14 V C -1.858 174.156 176.094 -0.133 0.000 1.043 14 V CA -1.235 61.025 62.300 -0.066 0.000 0.925 14 V CB 1.489 33.290 31.823 -0.036 0.000 0.985 14 V HN 0.537 nan 8.190 nan 0.000 0.466 15 P HA 0.134 nan 4.420 nan 0.000 0.261 15 P C 0.996 178.183 177.300 -0.188 0.000 1.173 15 P CA 1.632 64.574 63.100 -0.264 0.000 0.760 15 P CB 0.415 31.820 31.700 -0.491 0.000 0.783 16 G N 2.059 110.832 108.800 -0.046 0.000 2.234 16 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.235 16 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.235 16 G C 0.213 175.116 174.900 0.004 0.000 0.997 16 G CA -0.399 44.641 45.100 -0.100 0.000 0.623 16 G HN 0.554 nan 8.290 nan 0.000 0.514 17 N N -0.402 118.307 118.700 0.014 0.000 2.319 17 N HA 0.482 5.221 4.740 -0.001 0.000 0.305 17 N C -0.494 175.074 175.510 0.096 0.000 1.103 17 N CA -0.637 52.449 53.050 0.061 0.000 0.815 17 N CB 1.273 39.784 38.487 0.040 0.000 1.288 17 N HN 0.190 nan 8.380 nan 0.000 0.493 18 Y N 3.185 123.509 120.300 0.039 0.000 2.904 18 Y HA -0.005 4.544 4.550 -0.002 0.000 0.336 18 Y C -0.962 174.964 175.900 0.042 0.000 1.263 18 Y CA -0.337 57.793 58.100 0.049 0.000 1.547 18 Y CB 0.682 39.176 38.460 0.057 0.000 1.272 18 Y HN 0.471 nan 8.280 nan 0.000 0.596 19 P HA 0.038 nan 4.420 nan 0.000 0.255 19 P C -0.211 176.848 177.300 -0.402 0.000 1.301 19 P CA 0.726 63.219 63.100 -1.013 0.000 0.817 19 P CB 0.078 31.270 31.700 -0.845 0.000 1.259 20 L N 0.529 121.654 121.223 -0.163 0.000 3.034 20 L HA 0.190 4.529 4.340 -0.001 0.000 0.245 20 L C 0.977 177.911 176.870 0.108 0.000 1.295 20 L CA -0.271 54.551 54.840 -0.029 0.000 1.068 20 L CB -0.327 41.725 42.059 -0.012 0.000 1.426 20 L HN -0.028 nan 8.230 nan 0.000 0.531 21 T N -3.870 110.744 114.554 0.101 0.000 2.849 21 T HA 0.432 4.781 4.350 -0.001 0.000 0.284 21 T C 1.460 176.272 174.700 0.187 0.000 1.004 21 T CA 0.023 62.241 62.100 0.198 0.000 1.021 21 T CB 2.318 71.293 68.868 0.179 0.000 1.013 21 T HN 0.168 nan 8.240 nan 0.000 0.527 22 A N 0.998 123.977 122.820 0.265 0.000 1.908 22 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 22 A C 2.333 179.966 177.584 0.080 0.000 1.181 22 A CA 1.788 53.874 52.037 0.082 0.000 0.627 22 A CB -1.043 18.046 19.000 0.148 0.000 0.818 22 A HN 1.026 nan 8.150 nan 0.000 0.445 23 E N 0.294 120.564 120.200 0.116 0.000 2.077 23 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 23 E C 1.643 178.350 176.600 0.179 0.000 0.989 23 E CA 1.478 57.967 56.400 0.147 0.000 0.800 23 E CB -0.728 29.045 29.700 0.121 0.000 0.746 23 E HN 0.784 nan 8.360 nan 0.000 0.452 24 N N 1.094 119.871 118.700 0.128 0.000 2.084 24 N HA -0.116 4.623 4.740 -0.001 0.000 0.190 24 N C 2.133 177.655 175.510 0.021 0.000 1.030 24 N CA 1.321 54.410 53.050 0.065 0.000 0.849 24 N CB -0.174 38.300 38.487 -0.022 0.000 1.012 24 N HN 0.096 nan 8.380 nan 0.000 0.423 25 L N -0.144 121.092 121.223 0.022 0.000 2.093 25 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 25 L C 2.188 179.086 176.870 0.047 0.000 1.085 25 L CA 0.837 55.680 54.840 0.005 0.000 0.755 25 L CB -0.407 41.621 42.059 -0.052 0.000 0.904 25 L HN 0.200 nan 8.230 nan 0.000 0.435 26 F N 0.870 120.794 119.950 -0.044 0.000 2.095 26 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 26 F C 2.759 178.555 175.800 -0.007 0.000 1.104 26 F CA 1.657 59.643 58.000 -0.023 0.000 1.232 26 F CB -0.279 38.706 39.000 -0.024 0.000 0.987 26 F HN -0.143 nan 8.300 nan 0.000 0.475 27 R N 0.389 120.827 120.500 -0.103 0.000 2.092 27 R HA -0.105 4.235 4.340 -0.001 0.000 0.231 27 R C 2.359 178.543 176.300 -0.194 0.000 1.119 27 R CA 1.756 57.731 56.100 -0.209 0.000 0.970 27 R CB -0.405 29.867 30.300 -0.046 0.000 0.864 27 R HN 0.429 nan 8.270 nan 0.000 0.440 28 I N -0.284 120.217 120.570 -0.115 0.000 2.226 28 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 28 I C 2.405 178.470 176.117 -0.087 0.000 1.100 28 I CA 1.447 62.700 61.300 -0.078 0.000 1.374 28 I CB -0.533 37.446 38.000 -0.035 0.000 1.057 28 I HN 0.373 nan 8.210 nan 0.000 0.413 29 G N 0.854 109.609 108.800 -0.075 0.000 2.418 29 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 29 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 29 G C 1.647 176.515 174.900 -0.053 0.000 1.158 29 G CA 0.502 45.618 45.100 0.026 0.000 0.771 29 G HN 0.215 nan 8.290 nan 0.000 0.545 30 L N 1.218 122.269 121.223 -0.287 0.000 2.017 30 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 30 L C 3.156 179.910 176.870 -0.193 0.000 1.073 30 L CA 2.117 56.762 54.840 -0.325 0.000 0.745 30 L CB -0.560 41.204 42.059 -0.493 0.000 0.894 30 L HN 0.249 nan 8.230 nan 0.000 0.432 31 A N -0.962 121.766 122.820 -0.153 0.000 1.898 31 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 31 A C 2.265 179.823 177.584 -0.043 0.000 1.181 31 A CA 1.766 53.744 52.037 -0.098 0.000 0.620 31 A CB -0.797 18.143 19.000 -0.101 0.000 0.819 31 A HN 0.455 nan 8.150 nan 0.000 0.442 32 L N -1.048 120.166 121.223 -0.015 0.000 2.017 32 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 32 L C 2.841 179.817 176.870 0.177 0.000 1.073 32 L CA 1.516 56.406 54.840 0.084 0.000 0.745 32 L CB -0.605 41.485 42.059 0.051 0.000 0.894 32 L HN 0.651 nan 8.230 nan 0.000 0.432 33 C N -0.319 118.972 119.300 -0.014 0.000 2.429 33 C HA -0.174 4.285 4.460 -0.001 0.000 0.277 33 C C 2.959 177.888 174.990 -0.101 0.000 1.262 33 C CA 1.722 60.532 59.018 -0.348 0.000 1.733 33 C CB -0.711 26.486 27.740 -0.905 0.000 2.010 33 C HN 0.532 nan 8.230 nan 0.000 0.483 34 T N 1.180 115.683 114.554 -0.085 0.000 2.788 34 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 34 T C 1.570 176.279 174.700 0.015 0.000 1.044 34 T CA 1.654 63.726 62.100 -0.047 0.000 1.139 34 T CB -0.426 68.405 68.868 -0.063 0.000 0.867 34 T HN 0.533 nan 8.240 nan 0.000 0.454 35 L N 0.004 121.269 121.223 0.069 0.000 2.046 35 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 35 L C 2.174 179.084 176.870 0.067 0.000 1.077 35 L CA 1.635 56.514 54.840 0.065 0.000 0.747 35 L CB -0.723 41.404 42.059 0.113 0.000 0.896 35 L HN 0.409 nan 8.230 nan 0.000 0.432 36 W N -0.292 120.984 121.300 -0.041 0.000 2.388 36 W HA -0.180 4.481 4.660 0.000 0.000 0.294 36 W C 2.440 178.937 176.519 -0.037 0.000 1.212 36 W CA 1.434 58.767 57.345 -0.019 0.000 1.271 36 W CB -0.059 29.415 29.460 0.024 0.000 1.126 36 W HN 0.229 nan 8.180 nan 0.000 0.535 37 I N 0.058 120.701 120.570 0.121 0.000 2.163 37 I HA -0.339 3.830 4.170 -0.001 0.000 0.240 37 I C 2.294 178.403 176.117 -0.013 0.000 1.081 37 I CA 1.264 62.585 61.300 0.034 0.000 1.353 37 I CB -0.753 37.244 38.000 -0.006 0.000 1.054 37 I HN -0.138 nan 8.210 nan 0.000 0.407 38 L N -0.261 120.945 121.223 -0.028 0.000 2.179 38 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 38 L C 1.810 178.635 176.870 -0.075 0.000 1.096 38 L CA 1.153 55.965 54.840 -0.046 0.000 0.779 38 L CB -0.405 41.630 42.059 -0.041 0.000 0.922 38 L HN 0.234 nan 8.230 nan 0.000 0.443 39 D N -0.511 119.819 120.400 -0.116 0.000 2.388 39 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 39 D C 1.593 177.760 176.300 -0.221 0.000 1.035 39 D CA 0.571 54.473 54.000 -0.163 0.000 0.875 39 D CB 0.465 41.149 40.800 -0.194 0.000 0.984 39 D HN -0.087 nan 8.370 nan 0.000 0.508 40 K N 0.260 120.497 120.400 -0.271 0.000 2.374 40 K HA 0.268 4.587 4.320 -0.001 0.000 0.202 40 K C -0.238 176.281 176.600 -0.136 0.000 1.040 40 K CA -0.039 56.071 56.287 -0.295 0.000 1.085 40 K CB 0.568 32.702 32.500 -0.610 0.000 0.873 40 K HN -0.015 nan 8.250 nan 0.000 0.539 41 E N 0.756 120.906 120.200 -0.083 0.000 2.586 41 E HA -0.204 4.145 4.350 -0.001 0.000 0.259 41 E C -0.782 175.824 176.600 0.010 0.000 1.107 41 E CA 0.292 56.674 56.400 -0.031 0.000 0.754 41 E CB -0.787 28.894 29.700 -0.033 0.000 1.335 41 E HN 0.152 nan 8.360 nan 0.000 0.411 42 I N 1.475 122.076 120.570 0.051 0.000 2.337 42 I HA 0.052 4.221 4.170 -0.001 0.000 0.285 42 I C 1.478 177.646 176.117 0.086 0.000 1.041 42 I CA -0.043 61.323 61.300 0.110 0.000 1.199 42 I CB 1.154 39.308 38.000 0.256 0.000 1.370 42 I HN -0.006 nan 8.210 nan 0.000 0.470 43 E N 3.891 124.119 120.200 0.045 0.000 2.153 43 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 43 E C 0.059 176.665 176.600 0.010 0.000 0.988 43 E CA 1.146 57.558 56.400 0.020 0.000 0.811 43 E CB 0.358 30.064 29.700 0.010 0.000 0.746 43 E HN 0.501 nan 8.360 nan 0.000 0.466 44 E N 0.792 121.009 120.200 0.027 0.000 3.303 44 E HA 0.282 4.632 4.350 -0.001 0.000 0.215 44 E C -2.452 174.176 176.600 0.047 0.000 1.181 44 E CA -1.901 54.508 56.400 0.014 0.000 0.998 44 E CB 1.189 30.899 29.700 0.017 0.000 1.312 44 E HN 0.064 nan 8.360 nan 0.000 0.412 45 P HA 0.044 nan 4.420 nan 0.000 0.269 45 P C -0.149 177.279 177.300 0.213 0.000 1.215 45 P CA 0.057 63.234 63.100 0.127 0.000 0.780 45 P CB 0.610 32.383 31.700 0.123 0.000 0.898 46 T N -0.449 114.203 114.554 0.163 0.000 2.841 46 T HA 0.652 5.001 4.350 -0.001 0.000 0.283 46 T C -0.921 173.697 174.700 -0.137 0.000 1.000 46 T CA -0.840 61.319 62.100 0.099 0.000 0.977 46 T CB 0.953 69.819 68.868 -0.003 0.000 0.979 46 T HN 0.249 nan 8.240 nan 0.000 0.446 47 L N 2.057 123.065 121.223 -0.359 0.000 2.341 47 L HA 0.785 5.124 4.340 -0.001 0.000 0.278 47 L C -0.236 176.387 176.870 -0.412 0.000 1.005 47 L CA -0.326 54.124 54.840 -0.650 0.000 0.818 47 L CB 2.212 43.471 42.059 -1.332 0.000 1.259 47 L HN 0.879 nan 8.230 nan 0.000 0.418 48 S N 6.134 121.617 115.700 -0.361 0.000 2.433 48 S HA 0.694 5.163 4.470 -0.001 0.000 0.310 48 S C -0.367 174.037 174.600 -0.326 0.000 1.097 48 S CA -0.797 57.217 58.200 -0.310 0.000 1.103 48 S CB 0.175 63.210 63.200 -0.276 0.000 0.992 48 S HN 0.635 nan 8.310 nan 0.000 0.469 49 I N 3.153 123.561 120.570 -0.270 0.000 2.607 49 I HA 0.631 4.800 4.170 -0.001 0.000 0.305 49 I C -1.994 174.003 176.117 -0.199 0.000 0.995 49 I CA -2.780 58.384 61.300 -0.226 0.000 1.148 49 I CB 2.197 40.125 38.000 -0.119 0.000 1.323 49 I HN 0.372 nan 8.210 nan 0.000 0.461 50 P HA -0.005 nan 4.420 nan 0.000 0.227 50 P C -0.257 176.997 177.300 -0.077 0.000 1.161 50 P CA 1.118 64.133 63.100 -0.142 0.000 0.788 50 P CB 0.337 31.950 31.700 -0.145 0.000 0.822 51 E N -1.391 118.782 120.200 -0.045 0.000 2.439 51 E HA 0.353 4.702 4.350 -0.001 0.000 0.279 51 E C -1.356 175.272 176.600 0.046 0.000 1.077 51 E CA -0.897 55.503 56.400 0.000 0.000 0.849 51 E CB 0.564 30.261 29.700 -0.005 0.000 1.408 51 E HN -0.203 nan 8.360 nan 0.000 0.457 52 T N 0.267 114.863 114.554 0.071 0.000 2.788 52 T HA 0.622 4.971 4.350 -0.001 0.000 0.296 52 T C -0.606 174.138 174.700 0.074 0.000 1.009 52 T CA -0.669 61.486 62.100 0.092 0.000 0.949 52 T CB -0.044 68.889 68.868 0.109 0.000 0.946 52 T HN 0.606 nan 8.240 nan 0.000 0.453 53 N N 1.812 120.563 118.700 0.084 0.000 2.972 53 N HA 0.374 5.113 4.740 -0.001 0.000 0.262 53 N C 0.271 175.859 175.510 0.130 0.000 1.478 53 N CA -1.482 51.643 53.050 0.125 0.000 0.841 53 N CB 0.271 38.867 38.487 0.182 0.000 1.512 53 N HN 0.256 nan 8.380 nan 0.000 0.548 54 F N 0.602 120.566 119.950 0.023 0.000 2.087 54 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 54 F C 1.502 177.308 175.800 0.009 0.000 1.100 54 F CA 1.921 59.920 58.000 -0.003 0.000 1.226 54 F CB -0.289 38.692 39.000 -0.031 0.000 0.983 54 F HN 0.238 nan 8.300 nan 0.000 0.479 55 V N 0.462 120.402 119.914 0.043 0.000 2.295 55 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 55 V C 2.650 178.703 176.094 -0.069 0.000 1.049 55 V CA 2.489 64.755 62.300 -0.057 0.000 1.024 55 V CB -1.402 30.509 31.823 0.147 0.000 0.648 55 V HN 0.664 nan 8.190 nan 0.000 0.447 56 T N -1.695 112.865 114.554 0.009 0.000 2.867 56 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 56 T C 1.825 176.523 174.700 -0.004 0.000 1.057 56 T CA 1.266 63.370 62.100 0.008 0.000 1.136 56 T CB -0.364 68.521 68.868 0.028 0.000 0.874 56 T HN 0.366 nan 8.240 nan 0.000 0.466 57 L N 0.632 121.820 121.223 -0.058 0.000 2.179 57 L HA 0.207 4.546 4.340 -0.001 0.000 0.208 57 L C 3.323 180.121 176.870 -0.120 0.000 1.096 57 L CA 0.886 55.668 54.840 -0.097 0.000 0.779 57 L CB -0.713 41.258 42.059 -0.147 0.000 0.922 57 L HN 0.366 nan 8.230 nan 0.000 0.443 58 A N 0.382 123.061 122.820 -0.234 0.000 1.902 58 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 58 A C 2.258 179.826 177.584 -0.026 0.000 1.181 58 A CA 1.341 53.252 52.037 -0.209 0.000 0.623 58 A CB -0.647 18.076 19.000 -0.461 0.000 0.818 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 L N -0.427 120.783 121.223 -0.023 0.000 2.046 59 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 59 L C 2.896 179.827 176.870 0.101 0.000 1.077 59 L CA 1.569 56.442 54.840 0.054 0.000 0.747 59 L CB -0.446 41.665 42.059 0.087 0.000 0.896 59 L HN 0.346 nan 8.230 nan 0.000 0.432 60 S N -0.619 115.140 115.700 0.098 0.000 2.370 60 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 60 S C 2.017 176.739 174.600 0.203 0.000 1.033 60 S CA 1.250 59.556 58.200 0.177 0.000 1.011 60 S CB -0.267 63.077 63.200 0.239 0.000 0.852 60 S HN 0.170 nan 8.310 nan 0.000 0.457 61 V N 1.633 121.635 119.914 0.148 0.000 2.332 61 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 61 V C 2.604 178.868 176.094 0.284 0.000 1.055 61 V CA 2.027 64.442 62.300 0.192 0.000 1.038 61 V CB -1.465 30.455 31.823 0.161 0.000 0.651 61 V HN 0.596 nan 8.190 nan 0.000 0.450 62 G N -1.215 107.724 108.800 0.233 0.000 2.402 62 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 62 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 62 G C 0.715 175.552 174.900 -0.104 0.000 1.162 62 G CA 0.306 45.276 45.100 -0.217 0.000 0.777 62 G HN 0.390 nan 8.290 nan 0.000 0.539 66 A N 0.226 122.970 122.820 -0.127 0.000 2.275 66 A HA 0.599 4.918 4.320 -0.001 0.000 0.212 66 A C 1.383 178.862 177.584 -0.174 0.000 1.201 66 A CA 1.311 53.248 52.037 -0.166 0.000 0.843 66 A CB -0.249 18.605 19.000 -0.245 0.000 0.873 66 A HN 0.788 nan 8.150 nan 0.000 0.492 67 G N -2.160 106.545 108.800 -0.157 0.000 2.192 67 G HA2 0.029 3.988 3.960 -0.001 0.000 0.193 67 G HA3 0.029 3.988 3.960 -0.001 0.000 0.193 67 G C 0.586 175.390 174.900 -0.161 0.000 0.999 67 G CA 0.000 45.026 45.100 -0.124 0.000 0.659 67 G HN 1.287 nan 8.290 nan 0.000 0.503 68 G N -0.100 108.507 108.800 -0.321 0.000 2.425 68 G HA2 0.608 4.567 3.960 -0.001 0.000 0.302 68 G HA3 0.608 4.567 3.960 -0.001 0.000 0.302 68 G C -0.088 174.874 174.900 0.103 0.000 1.159 68 G CA 0.549 45.472 45.100 -0.295 0.000 0.865 68 G HN 0.658 nan 8.290 nan 0.000 0.515 69 S N -1.195 114.642 115.700 0.229 0.000 2.593 69 S HA 0.674 5.143 4.470 -0.001 0.000 0.297 69 S C -0.288 174.411 174.600 0.166 0.000 1.112 69 S CA -0.492 57.815 58.200 0.178 0.000 1.043 69 S CB 1.878 65.123 63.200 0.075 0.000 1.054 69 S HN 0.482 nan 8.310 nan 0.000 0.516 70 V N 2.920 122.857 119.914 0.038 0.000 2.735 70 V HA 0.631 4.750 4.120 -0.001 0.000 0.310 70 V C -0.608 175.227 176.094 -0.431 0.000 1.061 70 V CA -0.987 61.217 62.300 -0.161 0.000 0.913 70 V CB 1.831 33.635 31.823 -0.033 0.000 1.005 70 V HN 1.033 nan 8.190 nan 0.000 0.428 71 N N 1.571 120.011 118.700 -0.433 0.000 2.357 71 N HA 0.642 5.381 4.740 -0.001 0.000 0.284 71 N C -1.552 173.715 175.510 -0.405 0.000 1.236 71 N CA -0.811 51.963 53.050 -0.460 0.000 0.774 71 N CB 2.200 40.525 38.487 -0.270 0.000 1.534 71 N HN 0.265 nan 8.380 nan 0.000 0.478 72 V N 1.058 120.767 119.914 -0.341 0.000 2.333 72 V HA 0.575 4.694 4.120 -0.001 0.000 0.274 72 V C 1.326 177.324 176.094 -0.160 0.000 1.028 72 V CA 0.184 62.356 62.300 -0.213 0.000 0.851 72 V CB -0.054 31.691 31.823 -0.129 0.000 1.000 72 V HN 1.139 nan 8.190 nan 0.000 0.456 73 G N 4.801 113.502 108.800 -0.164 0.000 2.166 73 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 73 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 73 G C 0.399 175.225 174.900 -0.123 0.000 0.986 73 G CA 0.514 45.530 45.100 -0.139 0.000 0.683 73 G HN 0.699 nan 8.290 nan 0.000 0.527 74 K N 0.660 120.979 120.400 -0.136 0.000 3.147 74 K HA 0.500 4.819 4.320 -0.001 0.000 0.214 74 K C 1.242 177.778 176.600 -0.106 0.000 1.221 74 K CA -0.031 56.191 56.287 -0.108 0.000 1.117 74 K CB 0.480 32.919 32.500 -0.102 0.000 1.278 74 K HN 1.217 nan 8.250 nan 0.000 0.479 75 G N 0.396 109.127 108.800 -0.115 0.000 2.907 75 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.242 75 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.242 75 G C 0.100 174.929 174.900 -0.118 0.000 1.448 75 G CA -0.600 44.438 45.100 -0.103 0.000 0.911 75 G HN 0.713 nan 8.290 nan 0.000 0.553 76 G N -1.925 106.817 108.800 -0.097 0.000 2.337 76 G HA2 0.527 4.486 3.960 -0.001 0.000 0.298 76 G HA3 0.527 4.486 3.960 -0.001 0.000 0.298 76 G C 0.149 174.998 174.900 -0.086 0.000 1.335 76 G CA 0.711 45.750 45.100 -0.101 0.000 0.875 76 G HN 0.738 nan 8.290 nan 0.000 0.579 77 D N -0.677 119.669 120.400 -0.091 0.000 2.178 77 D HA -0.015 4.624 4.640 -0.001 0.000 0.201 77 D C 1.016 177.190 176.300 -0.210 0.000 0.980 77 D CA 1.412 55.376 54.000 -0.060 0.000 0.842 77 D CB 0.422 41.190 40.800 -0.055 0.000 0.948 77 D HN 0.325 nan 8.370 nan 0.000 0.472 78 I N 0.123 120.465 120.570 -0.381 0.000 2.545 78 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 78 I C -0.143 175.797 176.117 -0.296 0.000 1.040 78 I CA -0.828 60.226 61.300 -0.410 0.000 1.068 78 I CB 2.716 40.318 38.000 -0.663 0.000 1.251 78 I HN -0.370 nan 8.210 nan 0.000 0.424 79 K N 5.445 125.719 120.400 -0.211 0.000 2.324 79 K HA 0.631 4.951 4.320 -0.001 0.000 0.253 79 K C -1.734 174.612 176.600 -0.423 0.000 0.932 79 K CA -0.732 55.344 56.287 -0.350 0.000 0.799 79 K CB 2.192 34.460 32.500 -0.387 0.000 1.154 79 K HN 0.463 nan 8.250 nan 0.000 0.425 80 L N 4.589 125.473 121.223 -0.566 0.000 2.307 80 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 80 L C -1.746 174.692 176.870 -0.721 0.000 1.023 80 L CA -0.039 54.438 54.840 -0.605 0.000 0.810 80 L CB 0.709 42.456 42.059 -0.519 0.000 1.231 80 L HN 0.527 nan 8.230 nan 0.000 0.423 81 F N 5.465 125.241 119.950 -0.290 0.000 2.508 81 F HA 0.666 5.192 4.527 -0.001 0.000 0.325 81 F C -0.537 175.129 175.800 -0.224 0.000 1.090 81 F CA -0.648 57.230 58.000 -0.202 0.000 0.945 81 F CB 1.922 40.831 39.000 -0.151 0.000 1.156 81 F HN 0.354 nan 8.300 nan 0.000 0.463 82 L N 3.423 124.631 121.223 -0.024 0.000 2.409 82 L HA 0.471 4.810 4.340 -0.001 0.000 0.272 82 L C -0.945 175.849 176.870 -0.127 0.000 0.980 82 L CA -0.435 54.342 54.840 -0.104 0.000 0.826 82 L CB 1.916 43.889 42.059 -0.142 0.000 1.268 82 L HN 0.720 nan 8.230 nan 0.000 0.407 83 Q N 4.672 124.380 119.800 -0.152 0.000 2.348 83 Q HA 0.530 4.869 4.340 -0.001 0.000 0.265 83 Q C -1.193 174.623 176.000 -0.306 0.000 0.998 83 Q CA -0.648 55.056 55.803 -0.165 0.000 0.831 83 Q CB 1.527 30.209 28.738 -0.092 0.000 1.251 83 Q HN 0.647 nan 8.270 nan 0.000 0.456 84 K N 1.876 122.038 120.400 -0.396 0.000 2.399 84 K HA 0.884 5.203 4.320 -0.001 0.000 0.247 84 K C -0.022 176.443 176.600 -0.225 0.000 1.036 84 K CA -0.169 55.737 56.287 -0.635 0.000 0.977 84 K CB 1.191 33.313 32.500 -0.630 0.000 1.272 84 K HN 0.924 nan 8.250 nan 0.000 0.501 85 G N 0.259 109.025 108.800 -0.057 0.000 2.302 85 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.276 85 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.276 85 G C 0.148 175.160 174.900 0.186 0.000 1.316 85 G CA -0.099 45.040 45.100 0.065 0.000 0.988 85 G HN 0.532 nan 8.290 nan 0.000 0.479 86 E N -0.414 119.855 120.200 0.116 0.000 2.085 86 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 86 E C 1.076 177.752 176.600 0.127 0.000 0.994 86 E CA 1.442 57.901 56.400 0.100 0.000 0.801 86 E CB -0.130 29.603 29.700 0.056 0.000 0.743 86 E HN 0.504 nan 8.360 nan 0.000 0.453 87 I N 1.430 122.083 120.570 0.139 0.000 2.362 87 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 87 I C -0.782 175.478 176.117 0.238 0.000 0.994 87 I CA -1.017 60.370 61.300 0.145 0.000 1.158 87 I CB 0.972 39.022 38.000 0.082 0.000 1.315 87 I HN -0.049 nan 8.210 nan 0.000 0.451 88 Y N 5.333 125.634 120.300 0.001 0.000 2.304 88 Y HA 0.426 4.974 4.550 -0.004 0.000 0.327 88 Y C 0.232 176.122 175.900 -0.016 0.000 1.209 88 Y CA -0.743 57.354 58.100 -0.005 0.000 1.299 88 Y CB 1.353 39.814 38.460 0.003 0.000 1.249 88 Y HN 0.149 nan 8.280 nan 0.000 0.519 89 V N 5.320 125.285 119.914 0.086 0.000 2.482 89 V HA 0.298 4.417 4.120 -0.001 0.000 0.295 89 V C -0.844 175.242 176.094 -0.013 0.000 1.026 89 V CA -0.881 61.437 62.300 0.029 0.000 0.856 89 V CB 1.360 33.184 31.823 0.002 0.000 1.001 89 V HN 0.399 nan 8.190 nan 0.000 0.424 90 L N 4.032 125.239 121.223 -0.027 0.000 2.325 90 L HA 0.623 4.962 4.340 -0.001 0.000 0.279 90 L C 0.091 176.876 176.870 -0.143 0.000 1.054 90 L CA 0.080 54.833 54.840 -0.144 0.000 0.804 90 L CB 1.287 43.246 42.059 -0.167 0.000 1.200 90 L HN 0.733 nan 8.230 nan 0.000 0.436 91 E N 2.077 122.140 120.200 -0.228 0.000 2.241 91 E HA 0.471 4.820 4.350 -0.001 0.000 0.263 91 E C -1.705 174.826 176.600 -0.114 0.000 0.882 91 E CA -0.472 55.905 56.400 -0.038 0.000 0.769 91 E CB 0.918 30.656 29.700 0.063 0.000 1.185 91 E HN 0.325 nan 8.360 nan 0.000 0.415 92 F N 2.723 122.792 119.950 0.198 0.000 2.436 92 F HA 0.404 4.930 4.527 -0.002 0.000 0.340 92 F C 0.359 176.257 175.800 0.164 0.000 1.113 92 F CA -0.442 57.649 58.000 0.151 0.000 1.022 92 F CB 1.719 40.816 39.000 0.161 0.000 1.128 92 F HN 0.311 nan 8.300 nan 0.000 0.466 93 Q N 4.558 124.543 119.800 0.307 0.000 2.372 93 Q HA 0.432 4.771 4.340 -0.001 0.000 0.273 93 Q C -2.800 173.319 176.000 0.199 0.000 1.078 93 Q CA -2.204 53.757 55.803 0.264 0.000 0.806 93 Q CB 3.305 32.232 28.738 0.315 0.000 1.332 93 Q HN 0.272 nan 8.270 nan 0.000 0.435 94 P HA 0.434 nan 4.420 nan 0.000 0.300 94 P C -1.183 176.299 177.300 0.303 0.000 1.326 94 P CA -0.424 62.827 63.100 0.253 0.000 0.844 94 P CB 1.196 33.031 31.700 0.225 0.000 0.992 95 L N 2.208 123.556 121.223 0.209 0.000 2.439 95 L HA 0.320 4.659 4.340 -0.001 0.000 0.270 95 L C 0.739 177.665 176.870 0.092 0.000 0.972 95 L CA -0.584 54.353 54.840 0.162 0.000 0.836 95 L CB 2.229 44.376 42.059 0.146 0.000 1.255 95 L HN 0.425 nan 8.230 nan 0.000 0.404 96 S N 0.760 116.492 115.700 0.053 0.000 2.669 96 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 96 S C 0.748 175.368 174.600 0.034 0.000 1.225 96 S CA -0.664 57.560 58.200 0.040 0.000 0.991 96 S CB 1.467 64.675 63.200 0.013 0.000 0.987 96 S HN 0.688 nan 8.310 nan 0.000 0.552 97 E N 0.394 120.623 120.200 0.048 0.000 2.204 97 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 97 E C 1.627 178.239 176.600 0.020 0.000 0.990 97 E CA 1.543 57.975 56.400 0.054 0.000 0.821 97 E CB -0.435 29.309 29.700 0.073 0.000 0.750 97 E HN 0.753 nan 8.360 nan 0.000 0.477 98 T N 1.144 115.700 114.554 0.003 0.000 2.857 98 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 98 T C 1.272 175.948 174.700 -0.040 0.000 1.048 98 T CA 0.983 63.073 62.100 -0.016 0.000 1.139 98 T CB -0.150 68.703 68.868 -0.024 0.000 0.874 98 T HN 0.094 nan 8.240 nan 0.000 0.455 99 D N 1.227 121.597 120.400 -0.050 0.000 2.117 99 D HA -0.025 4.614 4.640 -0.001 0.000 0.197 99 D C 2.060 178.300 176.300 -0.100 0.000 0.987 99 D CA 0.859 54.811 54.000 -0.079 0.000 0.829 99 D CB -0.264 40.502 40.800 -0.058 0.000 0.961 99 D HN 0.371 nan 8.370 nan 0.000 0.460 100 I N 0.946 121.456 120.570 -0.101 0.000 2.226 100 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 100 I C 2.303 178.354 176.117 -0.111 0.000 1.100 100 I CA 0.896 62.085 61.300 -0.186 0.000 1.374 100 I CB -0.098 37.839 38.000 -0.105 0.000 1.057 100 I HN -0.113 nan 8.210 nan 0.000 0.413 101 K N 1.284 121.663 120.400 -0.036 0.000 2.057 101 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 101 K C 2.025 178.620 176.600 -0.007 0.000 1.049 101 K CA 1.396 57.685 56.287 0.003 0.000 0.931 101 K CB -0.368 32.139 32.500 0.011 0.000 0.714 101 K HN 0.364 nan 8.250 nan 0.000 0.440 102 K N 0.672 121.050 120.400 -0.037 0.000 2.097 102 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 102 K C 2.137 178.708 176.600 -0.048 0.000 1.050 102 K CA 0.723 56.987 56.287 -0.040 0.000 0.938 102 K CB -0.221 32.242 32.500 -0.061 0.000 0.718 102 K HN -0.045 nan 8.250 nan 0.000 0.442 103 L N 2.036 123.202 121.223 -0.095 0.000 2.017 103 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 103 L C 1.822 178.644 176.870 -0.081 0.000 1.073 103 L CA 1.848 56.608 54.840 -0.135 0.000 0.745 103 L CB -0.279 41.593 42.059 -0.312 0.000 0.894 103 L HN 0.140 nan 8.230 nan 0.000 0.432 104 E N -0.708 119.479 120.200 -0.022 0.000 2.150 104 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 104 E C 2.186 178.904 176.600 0.197 0.000 0.985 104 E CA 1.239 57.730 56.400 0.151 0.000 0.814 104 E CB -0.182 29.704 29.700 0.310 0.000 0.752 104 E HN 0.741 nan 8.360 nan 0.000 0.466 105 S N 1.114 116.881 115.700 0.113 0.000 2.382 105 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 105 S C 2.074 176.721 174.600 0.078 0.000 1.027 105 S CA 0.759 59.022 58.200 0.106 0.000 0.991 105 S CB -0.461 62.771 63.200 0.053 0.000 0.823 105 S HN 0.175 nan 8.310 nan 0.000 0.469 106 I N 0.806 121.392 120.570 0.026 0.000 2.233 106 I HA -0.067 4.102 4.170 -0.001 0.000 0.243 106 I C 2.529 178.631 176.117 -0.025 0.000 1.093 106 I CA 0.897 62.194 61.300 -0.004 0.000 1.380 106 I CB -0.413 37.568 38.000 -0.032 0.000 1.067 106 I HN 0.278 nan 8.210 nan 0.000 0.413 107 L N 0.489 121.668 121.223 -0.073 0.000 2.012 107 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 107 L C 1.830 178.540 176.870 -0.266 0.000 1.073 107 L CA 2.130 56.842 54.840 -0.213 0.000 0.748 107 L CB -0.528 41.328 42.059 -0.339 0.000 0.891 107 L HN 0.067 nan 8.230 nan 0.000 0.431 108 F N -0.329 119.661 119.950 0.067 0.000 2.727 108 F HA 0.361 4.887 4.527 -0.001 0.000 0.302 108 F C 1.620 177.447 175.800 0.046 0.000 1.097 108 F CA -0.090 57.950 58.000 0.067 0.000 1.330 108 F CB -0.916 38.128 39.000 0.073 0.000 1.084 108 F HN 0.070 nan 8.300 nan 0.000 0.578 109 G N -0.171 108.727 108.800 0.164 0.000 2.569 109 G HA2 0.373 4.332 3.960 -0.001 0.000 0.249 109 G HA3 0.373 4.332 3.960 -0.001 0.000 0.249 109 G C 1.045 175.995 174.900 0.083 0.000 1.216 109 G CA 0.058 45.223 45.100 0.108 0.000 0.845 109 G HN 0.303 nan 8.290 nan 0.000 0.568 110 R N 0.225 120.765 120.500 0.066 0.000 2.161 110 R HA 0.583 4.922 4.340 -0.001 0.000 0.213 110 R C 1.725 178.048 176.300 0.039 0.000 1.055 110 R CA 1.466 57.598 56.100 0.053 0.000 0.996 110 R CB -0.993 29.334 30.300 0.045 0.000 0.901 110 R HN 1.264 nan 8.270 nan 0.000 0.456 114 P HA 0.224 nan 4.420 nan 0.000 0.266 114 P C -1.187 176.100 177.300 -0.021 0.000 1.195 114 P CA 0.010 63.102 63.100 -0.014 0.000 0.768 114 P CB 0.474 32.162 31.700 -0.020 0.000 0.838 115 K N 1.865 122.264 120.400 -0.002 0.000 2.435 115 K HA 0.467 4.787 4.320 -0.001 0.000 0.251 115 K C -0.271 176.331 176.600 0.003 0.000 0.954 115 K CA -1.079 55.211 56.287 0.004 0.000 0.820 115 K CB 2.240 34.771 32.500 0.052 0.000 1.292 115 K HN 0.242 nan 8.250 nan 0.000 0.436 116 K N 1.049 121.449 120.400 -0.001 0.000 2.106 116 K HA 0.425 4.744 4.320 -0.001 0.000 0.246 116 K C -0.006 176.603 176.600 0.015 0.000 0.987 116 K CA -0.494 55.793 56.287 -0.000 0.000 0.904 116 K CB 1.745 34.238 32.500 -0.013 0.000 1.071 116 K HN 0.865 nan 8.250 nan 0.000 0.453 117 T N -3.448 111.114 114.554 0.012 0.000 2.865 117 T HA 0.601 4.950 4.350 -0.001 0.000 0.294 117 T C 0.677 175.385 174.700 0.013 0.000 1.119 117 T CA -0.081 62.028 62.100 0.016 0.000 1.007 117 T CB 1.751 70.627 68.868 0.014 0.000 1.225 117 T HN 0.769 nan 8.240 nan 0.000 0.515 118 G N 1.380 110.188 108.800 0.014 0.000 2.634 118 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.309 118 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.309 118 G C 0.710 175.619 174.900 0.015 0.000 1.265 118 G CA 0.629 45.736 45.100 0.013 0.000 0.998 118 G HN 0.869 nan 8.290 nan 0.000 0.551 119 E N 1.339 121.546 120.200 0.012 0.000 2.472 119 E HA -0.032 4.317 4.350 -0.001 0.000 0.200 119 E C 1.750 178.358 176.600 0.012 0.000 1.046 119 E CA 1.071 57.479 56.400 0.014 0.000 0.871 119 E CB -0.155 29.552 29.700 0.011 0.000 0.806 119 E HN 0.535 nan 8.360 nan 0.000 0.533 120 D N 0.231 120.636 120.400 0.009 0.000 2.347 120 D HA 0.028 4.667 4.640 -0.001 0.000 0.213 120 D C 0.867 177.169 176.300 0.002 0.000 0.985 120 D CA 0.157 54.160 54.000 0.003 0.000 0.879 120 D CB 0.471 41.271 40.800 -0.001 0.000 0.919 120 D HN 0.208 nan 8.370 nan 0.000 0.526 121 I N 1.267 121.844 120.570 0.013 0.000 2.634 121 I HA 0.099 4.268 4.170 -0.001 0.000 0.284 121 I C 1.507 177.641 176.117 0.028 0.000 1.124 121 I CA -0.340 60.972 61.300 0.020 0.000 1.417 121 I CB 1.081 39.101 38.000 0.035 0.000 1.396 121 I HN -0.143 nan 8.210 nan 0.000 0.571 122 G N 4.017 112.836 108.800 0.031 0.000 2.667 122 G HA2 0.300 4.260 3.960 -0.001 0.000 0.250 122 G HA3 0.300 4.260 3.960 -0.001 0.000 0.250 122 G C -0.018 174.937 174.900 0.091 0.000 1.212 122 G CA -0.407 44.725 45.100 0.054 0.000 0.874 122 G HN 0.713 nan 8.290 nan 0.000 0.561 123 S N -1.137 114.620 115.700 0.095 0.000 2.745 123 S HA 0.748 5.217 4.470 -0.001 0.000 0.292 123 S C -0.955 173.750 174.600 0.175 0.000 1.133 123 S CA -0.757 57.513 58.200 0.117 0.000 0.998 123 S CB 1.745 64.988 63.200 0.072 0.000 1.087 123 S HN 0.633 nan 8.310 nan 0.000 0.551 124 F N 0.449 120.414 119.950 0.025 0.000 2.547 124 F HA 0.637 5.165 4.527 0.001 0.000 0.316 124 F C -0.536 175.267 175.800 0.005 0.000 1.121 124 F CA -0.619 57.391 58.000 0.016 0.000 0.911 124 F CB 1.693 40.703 39.000 0.016 0.000 1.179 124 F HN 0.763 nan 8.300 nan 0.000 0.443 125 K N 6.632 126.757 120.400 -0.458 0.000 2.463 125 K HA 0.514 4.833 4.320 -0.001 0.000 0.255 125 K C -0.943 175.451 176.600 -0.345 0.000 0.942 125 K CA -0.549 55.600 56.287 -0.230 0.000 0.814 125 K CB 1.246 33.647 32.500 -0.164 0.000 1.122 125 K HN 0.821 nan 8.250 nan 0.000 0.425 126 C N 0.000 119.281 119.300 -0.032 0.000 2.653 126 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 126 C CA 0.000 59.039 59.018 0.035 0.000 1.963 126 C CB 0.000 27.820 27.740 0.132 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568