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 2oj4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEEALKWGES LEKLLVHKYG LAVFQAFLRT EFSEENLEFW LACEDFKKVK DATA SEQUENCE SQSKMASKAK KIFAEYIAIQ ACKEVNLDSY TREHTKDNLQ SVTRGCFDLA DATA SEQUENCE QKRIFGLMEK DSYPRFLRSD LYLDLIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.471 174.600 -0.215 0.000 1.055 2 S CA 0.000 58.096 58.200 -0.174 0.000 1.107 2 S CB 0.000 63.082 63.200 -0.196 0.000 0.593 3 E N 0.924 121.000 120.200 -0.207 0.000 4.429 3 E HA -0.277 4.078 4.350 0.008 0.000 0.185 3 E C 1.267 177.745 176.600 -0.203 0.000 1.272 3 E CA 2.180 58.480 56.400 -0.165 0.000 2.340 3 E CB -1.817 27.825 29.700 -0.097 0.000 1.837 3 E HN 0.591 nan 8.360 nan 0.000 0.389 4 E N 0.748 120.822 120.200 -0.210 0.000 2.085 4 E HA -0.075 4.279 4.350 0.008 0.000 0.194 4 E C 2.068 178.181 176.600 -0.813 0.000 0.994 4 E CA 1.463 57.706 56.400 -0.262 0.000 0.801 4 E CB -0.433 29.250 29.700 -0.027 0.000 0.743 4 E HN 0.468 nan 8.360 nan 0.000 0.453 5 A N 1.305 123.524 122.820 -1.002 0.000 1.883 5 A HA -0.170 4.154 4.320 0.008 0.000 0.217 5 A C 2.432 179.548 177.584 -0.779 0.000 1.186 5 A CA 1.382 52.504 52.037 -1.526 0.000 0.624 5 A CB -0.889 17.531 19.000 -0.967 0.000 0.822 5 A HN 0.221 nan 8.150 nan 0.000 0.444 6 L N -0.435 120.534 121.223 -0.424 0.000 2.137 6 L HA -0.279 4.066 4.340 0.008 0.000 0.213 6 L C 2.489 179.307 176.870 -0.087 0.000 1.085 6 L CA 1.884 56.627 54.840 -0.163 0.000 0.760 6 L CB -0.488 41.486 42.059 -0.141 0.000 0.893 6 L HN 0.410 nan 8.230 nan 0.000 0.434 7 K N -0.849 119.450 120.400 -0.168 0.000 2.147 7 K HA -0.173 4.152 4.320 0.008 0.000 0.205 7 K C 1.815 178.523 176.600 0.179 0.000 1.049 7 K CA 1.276 57.563 56.287 -0.000 0.000 0.936 7 K CB -0.248 32.277 32.500 0.042 0.000 0.722 7 K HN 0.364 nan 8.250 nan 0.000 0.446 8 W N 0.695 122.031 121.300 0.060 0.000 2.468 8 W HA 0.010 4.685 4.660 0.024 0.000 0.262 8 W C 1.898 178.437 176.519 0.033 0.000 1.241 8 W CA 0.771 58.143 57.345 0.045 0.000 1.232 8 W CB -1.316 28.194 29.460 0.083 0.000 1.124 8 W HN 0.160 nan 8.180 nan 0.000 0.597 9 G N -0.062 108.855 108.800 0.194 0.000 2.880 9 G HA2 -0.125 3.840 3.960 0.008 0.000 0.209 9 G HA3 -0.125 3.840 3.960 0.008 0.000 0.209 9 G C 1.356 176.326 174.900 0.118 0.000 1.157 9 G CA 0.464 45.612 45.100 0.080 0.000 0.779 9 G HN 0.377 nan 8.290 nan 0.000 0.539 10 E N 0.525 120.803 120.200 0.130 0.000 2.015 10 E HA -0.017 4.338 4.350 0.008 0.000 0.191 10 E C 1.067 177.731 176.600 0.107 0.000 0.991 10 E CA 1.309 57.768 56.400 0.098 0.000 0.802 10 E CB 0.120 29.871 29.700 0.085 0.000 0.759 10 E HN 0.428 nan 8.360 nan 0.000 0.447 11 S N -1.819 113.942 115.700 0.101 0.000 2.611 11 S HA 0.153 4.628 4.470 0.008 0.000 0.268 11 S C 0.203 174.635 174.600 -0.280 0.000 1.156 11 S CA -0.589 57.611 58.200 0.000 0.000 0.817 11 S CB 0.888 64.086 63.200 -0.003 0.000 1.122 11 S HN 0.165 nan 8.310 nan 0.000 0.466 12 L N 1.277 122.067 121.223 -0.721 0.000 2.109 12 L HA 0.223 4.568 4.340 0.008 0.000 0.207 12 L C 2.168 178.781 176.870 -0.428 0.000 1.086 12 L CA 2.030 56.211 54.840 -1.099 0.000 0.760 12 L CB -1.289 39.959 42.059 -1.351 0.000 0.910 12 L HN 0.849 nan 8.230 nan 0.000 0.437 13 E N 0.024 120.160 120.200 -0.107 0.000 2.086 13 E HA -0.238 4.116 4.350 0.008 0.000 0.200 13 E C 2.099 178.683 176.600 -0.027 0.000 1.012 13 E CA 1.571 57.974 56.400 0.004 0.000 0.812 13 E CB -0.248 29.471 29.700 0.032 0.000 0.743 13 E HN 0.327 nan 8.360 nan 0.000 0.453 14 K N 0.100 120.487 120.400 -0.023 0.000 2.116 14 K HA 0.028 4.352 4.320 0.008 0.000 0.203 14 K C 2.268 178.914 176.600 0.076 0.000 1.052 14 K CA 0.336 56.657 56.287 0.056 0.000 0.952 14 K CB -0.486 32.074 32.500 0.099 0.000 0.729 14 K HN 0.200 nan 8.250 nan 0.000 0.446 15 L N 1.244 122.459 121.223 -0.014 0.000 2.021 15 L HA -0.208 4.137 4.340 0.008 0.000 0.215 15 L C 2.099 178.853 176.870 -0.193 0.000 1.074 15 L CA 1.366 56.128 54.840 -0.131 0.000 0.760 15 L CB -0.212 41.670 42.059 -0.294 0.000 0.889 15 L HN 0.107 nan 8.230 nan 0.000 0.433 16 L N -0.674 120.429 121.223 -0.200 0.000 2.291 16 L HA -0.113 4.232 4.340 0.008 0.000 0.214 16 L C 2.125 178.999 176.870 0.006 0.000 1.120 16 L CA 0.769 55.501 54.840 -0.180 0.000 0.799 16 L CB -0.331 41.479 42.059 -0.415 0.000 0.925 16 L HN 0.374 nan 8.230 nan 0.000 0.446 17 V N -4.994 114.950 119.914 0.050 0.000 3.649 17 V HA 0.070 4.195 4.120 0.008 0.000 0.275 17 V C 0.929 177.070 176.094 0.078 0.000 1.281 17 V CA -0.074 62.276 62.300 0.083 0.000 1.143 17 V CB -0.755 31.122 31.823 0.089 0.000 0.892 17 V HN 0.252 nan 8.190 nan 0.000 0.441 18 H N 1.567 120.627 119.070 -0.016 0.000 2.594 18 H HA 0.349 4.908 4.556 0.004 0.000 0.304 18 H C 1.097 176.354 175.328 -0.117 0.000 1.068 18 H CA 0.076 56.127 56.048 0.004 0.000 1.308 18 H CB 1.758 31.586 29.762 0.110 0.000 1.409 18 H HN 0.293 nan 8.280 nan 0.000 0.460 19 K N 3.300 123.579 120.400 -0.201 0.000 2.030 19 K HA -0.271 4.054 4.320 0.008 0.000 0.222 19 K C 1.048 177.486 176.600 -0.270 0.000 1.056 19 K CA 2.248 58.344 56.287 -0.318 0.000 0.957 19 K CB -0.015 32.117 32.500 -0.614 0.000 0.727 19 K HN 0.549 nan 8.250 nan 0.000 0.452 20 Y N -0.698 119.775 120.300 0.288 0.000 2.314 20 Y HA 0.022 4.577 4.550 0.007 0.000 0.293 20 Y C 2.411 178.175 175.900 -0.226 0.000 1.129 20 Y CA 1.018 59.261 58.100 0.237 0.000 1.201 20 Y CB -0.751 37.995 38.460 0.478 0.000 0.999 20 Y HN 0.236 nan 8.280 nan 0.000 0.541 21 G N 0.022 108.446 108.800 -0.627 0.000 2.422 21 G HA2 -0.218 3.747 3.960 0.008 0.000 0.218 21 G HA3 -0.218 3.747 3.960 0.008 0.000 0.218 21 G C 1.611 176.078 174.900 -0.722 0.000 1.146 21 G CA 0.720 44.747 45.100 -1.788 0.000 0.769 21 G HN 0.223 nan 8.290 nan 0.000 0.547 22 L N 1.353 122.356 121.223 -0.365 0.000 2.017 22 L HA 0.113 4.457 4.340 0.008 0.000 0.208 22 L C 3.208 180.009 176.870 -0.114 0.000 1.073 22 L CA 1.778 56.515 54.840 -0.171 0.000 0.745 22 L CB -1.088 40.909 42.059 -0.104 0.000 0.894 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 A N -1.399 121.369 122.820 -0.087 0.000 1.902 23 A HA -0.155 4.170 4.320 0.008 0.000 0.217 23 A C 2.313 179.909 177.584 0.020 0.000 1.181 23 A CA 2.014 54.046 52.037 -0.008 0.000 0.623 23 A CB -0.870 18.173 19.000 0.071 0.000 0.818 23 A HN 0.262 nan 8.150 nan 0.000 0.443 24 V N -1.320 118.607 119.914 0.022 0.000 2.379 24 V HA -0.168 3.957 4.120 0.008 0.000 0.245 24 V C 2.262 178.388 176.094 0.053 0.000 1.044 24 V CA 1.837 64.223 62.300 0.144 0.000 1.036 24 V CB -0.958 31.069 31.823 0.339 0.000 0.664 24 V HN 0.590 nan 8.190 nan 0.000 0.453 25 F N 1.258 120.924 119.950 -0.475 0.000 2.102 25 F HA -0.208 4.341 4.527 0.036 0.000 0.298 25 F C 2.500 178.121 175.800 -0.298 0.000 1.105 25 F CA 2.118 59.632 58.000 -0.810 0.000 1.239 25 F CB -0.711 37.793 39.000 -0.826 0.000 0.991 25 F HN 0.145 nan 8.300 nan 0.000 0.474 26 Q N 0.436 120.094 119.800 -0.238 0.000 2.062 26 Q HA -0.236 4.109 4.340 0.008 0.000 0.209 26 Q C 2.310 178.219 176.000 -0.151 0.000 0.996 26 Q CA 2.677 58.343 55.803 -0.228 0.000 0.859 26 Q CB -0.714 27.953 28.738 -0.118 0.000 0.920 26 Q HN 0.465 nan 8.270 nan 0.000 0.415 27 A N -0.443 122.354 122.820 -0.039 0.000 1.908 27 A HA -0.205 4.119 4.320 0.008 0.000 0.218 27 A C 1.968 179.559 177.584 0.011 0.000 1.181 27 A CA 1.567 53.610 52.037 0.009 0.000 0.627 27 A CB -1.065 17.990 19.000 0.092 0.000 0.818 27 A HN 0.616 nan 8.150 nan 0.000 0.445 28 F N 0.579 120.511 119.950 -0.029 0.000 2.102 28 F HA -0.134 4.398 4.527 0.010 0.000 0.298 28 F C 1.916 177.634 175.800 -0.136 0.000 1.105 28 F CA 1.780 59.793 58.000 0.022 0.000 1.239 28 F CB -0.290 38.880 39.000 0.284 0.000 0.991 28 F HN 0.134 nan 8.300 nan 0.000 0.474 29 L N -0.014 121.010 121.223 -0.331 0.000 2.191 29 L HA -0.189 4.156 4.340 0.008 0.000 0.212 29 L C 2.526 179.137 176.870 -0.431 0.000 1.103 29 L CA 1.384 55.958 54.840 -0.444 0.000 0.769 29 L CB -0.636 41.130 42.059 -0.488 0.000 0.908 29 L HN 0.140 nan 8.230 nan 0.000 0.438 30 R N 0.623 120.911 120.500 -0.352 0.000 2.115 30 R HA -0.144 4.201 4.340 0.008 0.000 0.230 30 R C 2.322 178.315 176.300 -0.512 0.000 1.111 30 R CA 1.854 57.769 56.100 -0.309 0.000 0.976 30 R CB -0.589 29.607 30.300 -0.173 0.000 0.870 30 R HN 0.423 nan 8.270 nan 0.000 0.445 31 T N -1.653 112.565 114.554 -0.560 0.000 3.007 31 T HA -0.118 4.236 4.350 0.008 0.000 0.270 31 T C 0.905 175.042 174.700 -0.939 0.000 1.107 31 T CA 1.253 62.957 62.100 -0.660 0.000 1.118 31 T CB -0.225 68.373 68.868 -0.449 0.000 0.889 31 T HN 0.687 nan 8.240 nan 0.000 0.506 32 E N 0.000 119.672 120.200 -0.881 0.000 2.624 32 E HA 0.317 4.672 4.350 0.008 0.000 0.210 32 E C -0.489 175.842 176.600 -0.448 0.000 0.997 32 E CA -0.958 55.047 56.400 -0.658 0.000 0.999 32 E CB -0.539 28.913 29.700 -0.413 0.000 1.040 32 E HN 0.364 nan 8.360 nan 0.000 0.469 33 F N 1.686 121.547 119.950 -0.149 0.000 3.067 33 F HA -0.252 4.272 4.527 -0.005 0.000 0.279 33 F C 0.631 176.375 175.800 -0.094 0.000 0.945 33 F CA 0.965 58.902 58.000 -0.104 0.000 0.948 33 F CB -2.608 36.347 39.000 -0.075 0.000 0.898 33 F HN 0.308 nan 8.300 nan 0.000 0.746 34 S N -1.505 114.154 115.700 -0.068 0.000 2.855 34 S HA 0.144 4.619 4.470 0.008 0.000 0.249 34 S C 1.379 175.930 174.600 -0.082 0.000 1.033 34 S CA 0.008 58.180 58.200 -0.047 0.000 1.038 34 S CB 0.271 63.442 63.200 -0.049 0.000 0.960 34 S HN 0.516 nan 8.310 nan 0.000 0.548 35 E N 2.886 123.029 120.200 -0.095 0.000 2.268 35 E HA -0.234 4.121 4.350 0.008 0.000 0.195 35 E C 1.531 178.113 176.600 -0.029 0.000 0.995 35 E CA 1.292 57.621 56.400 -0.117 0.000 0.836 35 E CB -0.391 29.239 29.700 -0.115 0.000 0.763 35 E HN 0.836 nan 8.360 nan 0.000 0.491 36 E N 1.651 121.871 120.200 0.034 0.000 2.204 36 E HA -0.199 4.156 4.350 0.008 0.000 0.195 36 E C 1.312 178.004 176.600 0.152 0.000 0.990 36 E CA 0.821 57.302 56.400 0.136 0.000 0.821 36 E CB -0.542 29.238 29.700 0.133 0.000 0.750 36 E HN 0.169 nan 8.360 nan 0.000 0.477 37 N N 1.137 119.887 118.700 0.084 0.000 2.061 37 N HA -0.156 4.588 4.740 0.008 0.000 0.193 37 N C 1.924 177.528 175.510 0.157 0.000 1.030 37 N CA 1.336 54.460 53.050 0.124 0.000 0.856 37 N CB -0.491 38.028 38.487 0.053 0.000 1.023 37 N HN 0.223 nan 8.380 nan 0.000 0.424 38 L N 1.744 122.991 121.223 0.041 0.000 2.072 38 L HA -0.015 4.330 4.340 0.008 0.000 0.205 38 L C 1.859 178.796 176.870 0.112 0.000 1.079 38 L CA 1.568 56.434 54.840 0.044 0.000 0.752 38 L CB -0.721 41.260 42.059 -0.131 0.000 0.906 38 L HN 0.119 nan 8.230 nan 0.000 0.436 39 E N -1.058 119.189 120.200 0.078 0.000 2.085 39 E HA -0.281 4.073 4.350 0.008 0.000 0.194 39 E C 2.040 178.578 176.600 -0.103 0.000 0.994 39 E CA 1.630 58.075 56.400 0.074 0.000 0.801 39 E CB -0.394 29.420 29.700 0.191 0.000 0.743 39 E HN 0.514 nan 8.360 nan 0.000 0.453 40 F N 0.130 119.820 119.950 -0.433 0.000 2.134 40 F HA -0.195 4.328 4.527 -0.006 0.000 0.299 40 F C 1.987 177.533 175.800 -0.423 0.000 1.097 40 F CA 1.498 58.956 58.000 -0.903 0.000 1.264 40 F CB -0.500 38.122 39.000 -0.630 0.000 1.001 40 F HN 0.094 nan 8.300 nan 0.000 0.479 41 W N 0.912 121.959 121.300 -0.421 0.000 2.358 41 W HA -0.175 4.481 4.660 -0.007 0.000 0.303 41 W C 1.938 178.246 176.519 -0.352 0.000 1.208 41 W CA 2.157 59.254 57.345 -0.413 0.000 1.274 41 W CB -0.321 29.079 29.460 -0.101 0.000 1.138 41 W HN 0.061 nan 8.180 nan 0.000 0.515 42 L N 0.208 121.426 121.223 -0.007 0.000 2.109 42 L HA -0.131 4.213 4.340 0.008 0.000 0.207 42 L C 2.752 179.462 176.870 -0.267 0.000 1.086 42 L CA 1.217 56.012 54.840 -0.074 0.000 0.760 42 L CB -1.294 40.811 42.059 0.076 0.000 0.910 42 L HN 0.060 nan 8.230 nan 0.000 0.437 43 A N -0.635 121.992 122.820 -0.320 0.000 1.908 43 A HA -0.258 4.067 4.320 0.008 0.000 0.218 43 A C 2.421 179.746 177.584 -0.432 0.000 1.181 43 A CA 1.989 53.832 52.037 -0.324 0.000 0.627 43 A CB -1.255 17.541 19.000 -0.341 0.000 0.818 43 A HN 0.545 nan 8.150 nan 0.000 0.445 44 C N -0.420 118.442 119.300 -0.729 0.000 2.413 44 C HA -0.097 4.368 4.460 0.008 0.000 0.276 44 C C 2.693 177.456 174.990 -0.379 0.000 1.248 44 C CA 1.143 59.776 59.018 -0.642 0.000 1.742 44 C CB -1.120 26.090 27.740 -0.884 0.000 2.017 44 C HN 0.607 nan 8.230 nan 0.000 0.481 45 E N 1.129 120.997 120.200 -0.553 0.000 2.077 45 E HA -0.158 4.197 4.350 0.008 0.000 0.193 45 E C 1.653 178.130 176.600 -0.205 0.000 0.989 45 E CA 1.201 57.352 56.400 -0.415 0.000 0.800 45 E CB -0.604 28.767 29.700 -0.549 0.000 0.746 45 E HN 0.660 nan 8.360 nan 0.000 0.452 46 D N 0.570 120.876 120.400 -0.156 0.000 2.092 46 D HA -0.172 4.472 4.640 0.008 0.000 0.193 46 D C 1.858 178.131 176.300 -0.045 0.000 0.994 46 D CA 0.772 54.724 54.000 -0.081 0.000 0.828 46 D CB -0.590 40.183 40.800 -0.046 0.000 0.963 46 D HN 0.141 nan 8.370 nan 0.000 0.450 47 F N 2.633 122.500 119.950 -0.139 0.000 2.091 47 F HA -0.246 4.285 4.527 0.006 0.000 0.299 47 F C 2.130 177.907 175.800 -0.039 0.000 1.103 47 F CA 1.966 59.929 58.000 -0.062 0.000 1.228 47 F CB -0.221 38.759 39.000 -0.033 0.000 0.984 47 F HN -0.082 nan 8.300 nan 0.000 0.477 48 K N 0.240 120.540 120.400 -0.166 0.000 2.574 48 K HA -0.103 4.222 4.320 0.008 0.000 0.193 48 K C 1.506 177.966 176.600 -0.234 0.000 1.035 48 K CA 1.272 57.410 56.287 -0.247 0.000 0.982 48 K CB -0.307 32.154 32.500 -0.065 0.000 0.795 48 K HN 0.331 nan 8.250 nan 0.000 0.491 49 K N 0.819 121.096 120.400 -0.204 0.000 2.352 49 K HA 0.120 4.444 4.320 0.008 0.000 0.194 49 K C -0.143 176.357 176.600 -0.167 0.000 1.038 49 K CA -0.144 56.049 56.287 -0.156 0.000 1.023 49 K CB 0.693 33.129 32.500 -0.107 0.000 0.840 49 K HN -0.074 nan 8.250 nan 0.000 0.519 50 V N 3.180 122.957 119.914 -0.228 0.000 2.540 50 V HA -0.084 4.041 4.120 0.008 0.000 0.297 50 V C 1.467 177.450 176.094 -0.185 0.000 1.024 50 V CA 0.536 62.721 62.300 -0.191 0.000 1.105 50 V CB 1.028 32.728 31.823 -0.205 0.000 0.938 50 V HN 0.259 nan 8.190 nan 0.000 0.482 51 K N 3.543 123.874 120.400 -0.115 0.000 2.067 51 K HA -0.023 4.302 4.320 0.008 0.000 0.203 51 K C 1.289 177.842 176.600 -0.078 0.000 1.048 51 K CA 0.945 57.177 56.287 -0.090 0.000 0.954 51 K CB 0.123 32.585 32.500 -0.062 0.000 0.737 51 K HN 0.642 nan 8.250 nan 0.000 0.444 52 S N 1.033 116.696 115.700 -0.061 0.000 2.528 52 S HA -0.014 4.461 4.470 0.008 0.000 0.277 52 S C 0.848 175.426 174.600 -0.037 0.000 1.297 52 S CA -0.334 57.842 58.200 -0.040 0.000 1.052 52 S CB 1.428 64.614 63.200 -0.024 0.000 0.917 52 S HN 0.365 nan 8.310 nan 0.000 0.492 53 Q N 4.134 123.918 119.800 -0.027 0.000 2.096 53 Q HA -0.126 4.219 4.340 0.008 0.000 0.204 53 Q C 2.100 178.106 176.000 0.009 0.000 0.982 53 Q CA 2.726 58.522 55.803 -0.012 0.000 0.850 53 Q CB -0.644 28.087 28.738 -0.012 0.000 0.901 53 Q HN 0.906 nan 8.270 nan 0.000 0.422 54 S N -0.371 115.334 115.700 0.008 0.000 2.383 54 S HA -0.110 4.365 4.470 0.008 0.000 0.227 54 S C 1.762 176.382 174.600 0.034 0.000 1.026 54 S CA 1.057 59.268 58.200 0.019 0.000 0.981 54 S CB -0.271 62.936 63.200 0.011 0.000 0.818 54 S HN 0.361 nan 8.310 nan 0.000 0.472 55 K N 0.816 121.231 120.400 0.025 0.000 2.057 55 K HA 0.103 4.428 4.320 0.008 0.000 0.206 55 K C 2.344 178.988 176.600 0.074 0.000 1.050 55 K CA 1.334 57.643 56.287 0.037 0.000 0.935 55 K CB -0.338 32.168 32.500 0.010 0.000 0.715 55 K HN 0.364 nan 8.250 nan 0.000 0.439 56 M N 0.493 120.123 119.600 0.051 0.000 2.065 56 M HA -0.188 4.297 4.480 0.008 0.000 0.259 56 M C 2.476 178.953 176.300 0.295 0.000 1.069 56 M CA 1.755 57.123 55.300 0.113 0.000 1.110 56 M CB -0.381 32.215 32.600 -0.006 0.000 1.328 56 M HN 0.235 nan 8.290 nan 0.000 0.405 57 A N 0.140 123.060 122.820 0.166 0.000 1.902 57 A HA -0.158 4.167 4.320 0.008 0.000 0.217 57 A C 2.226 179.889 177.584 0.132 0.000 1.181 57 A CA 2.173 54.292 52.037 0.136 0.000 0.623 57 A CB -0.856 18.181 19.000 0.063 0.000 0.818 57 A HN 0.613 nan 8.150 nan 0.000 0.443 58 S N -0.236 115.534 115.700 0.116 0.000 2.406 58 S HA -0.113 4.362 4.470 0.008 0.000 0.228 58 S C 1.825 176.511 174.600 0.144 0.000 1.020 58 S CA 1.421 59.684 58.200 0.104 0.000 0.965 58 S CB -0.207 63.036 63.200 0.072 0.000 0.798 58 S HN 0.444 nan 8.310 nan 0.000 0.488 59 K N 2.617 123.134 120.400 0.196 0.000 2.057 59 K HA 0.198 4.523 4.320 0.008 0.000 0.206 59 K C 2.155 178.921 176.600 0.276 0.000 1.050 59 K CA 1.415 57.847 56.287 0.242 0.000 0.935 59 K CB -1.105 31.579 32.500 0.307 0.000 0.715 59 K HN 0.365 nan 8.250 nan 0.000 0.439 60 A N 0.726 123.747 122.820 0.335 0.000 1.933 60 A HA -0.183 4.142 4.320 0.008 0.000 0.218 60 A C 1.996 179.763 177.584 0.304 0.000 1.175 60 A CA 1.925 54.127 52.037 0.276 0.000 0.628 60 A CB -0.451 18.610 19.000 0.103 0.000 0.814 60 A HN 0.375 nan 8.150 nan 0.000 0.444 61 K N -0.215 120.301 120.400 0.193 0.000 2.057 61 K HA -0.097 4.228 4.320 0.008 0.000 0.206 61 K C 2.082 178.800 176.600 0.196 0.000 1.050 61 K CA 1.532 57.913 56.287 0.158 0.000 0.935 61 K CB -0.133 32.416 32.500 0.082 0.000 0.715 61 K HN 0.432 nan 8.250 nan 0.000 0.439 62 K N 0.714 121.214 120.400 0.166 0.000 2.032 62 K HA -0.146 4.179 4.320 0.008 0.000 0.209 62 K C 2.069 178.771 176.600 0.169 0.000 1.048 62 K CA 1.552 57.923 56.287 0.141 0.000 0.927 62 K CB -0.239 32.329 32.500 0.113 0.000 0.712 62 K HN 0.091 nan 8.250 nan 0.000 0.441 63 I N 0.210 120.898 120.570 0.197 0.000 2.208 63 I HA -0.290 3.885 4.170 0.008 0.000 0.245 63 I C 2.245 178.539 176.117 0.296 0.000 1.097 63 I CA 1.227 62.654 61.300 0.211 0.000 1.363 63 I CB -0.257 37.625 38.000 -0.196 0.000 1.051 63 I HN 0.082 nan 8.210 nan 0.000 0.413 64 F N 1.601 121.682 119.950 0.218 0.000 2.069 64 F HA -0.277 4.257 4.527 0.012 0.000 0.298 64 F C 2.556 178.409 175.800 0.089 0.000 1.113 64 F CA 1.722 59.841 58.000 0.198 0.000 1.214 64 F CB -0.317 38.793 39.000 0.182 0.000 0.978 64 F HN 0.010 nan 8.300 nan 0.000 0.474 65 A N -0.678 122.302 122.820 0.267 0.000 2.024 65 A HA -0.275 4.050 4.320 0.008 0.000 0.220 65 A C 2.124 179.675 177.584 -0.054 0.000 1.164 65 A CA 2.103 54.203 52.037 0.103 0.000 0.643 65 A CB -0.858 18.203 19.000 0.103 0.000 0.806 65 A HN 0.642 nan 8.150 nan 0.000 0.451 66 E N -2.503 117.626 120.200 -0.118 0.000 2.166 66 E HA -0.033 4.322 4.350 0.008 0.000 0.192 66 E C 1.297 177.574 176.600 -0.538 0.000 0.967 66 E CA 0.555 56.736 56.400 -0.364 0.000 0.840 66 E CB 0.014 29.401 29.700 -0.521 0.000 0.795 66 E HN 0.693 nan 8.360 nan 0.000 0.470 67 Y N -0.950 119.263 120.300 -0.145 0.000 2.535 67 Y HA 0.290 4.828 4.550 -0.020 0.000 0.266 67 Y C 1.606 177.256 175.900 -0.417 0.000 1.088 67 Y CA 0.061 58.005 58.100 -0.260 0.000 1.285 67 Y CB 0.594 38.899 38.460 -0.257 0.000 1.166 67 Y HN 0.012 nan 8.280 nan 0.000 0.525 68 I N -0.935 119.425 120.570 -0.350 0.000 3.194 68 I HA 0.217 4.392 4.170 0.008 0.000 0.271 68 I C 1.156 176.922 176.117 -0.585 0.000 1.150 68 I CA -0.045 60.910 61.300 -0.574 0.000 1.440 68 I CB -0.261 37.242 38.000 -0.829 0.000 1.276 68 I HN -0.064 nan 8.210 nan 0.000 0.457 69 A N 2.807 125.251 122.820 -0.626 0.000 2.565 69 A HA 0.100 4.424 4.320 0.008 0.000 0.237 69 A C 0.407 177.888 177.584 -0.173 0.000 1.053 69 A CA -0.036 51.812 52.037 -0.315 0.000 0.755 69 A CB -0.304 18.638 19.000 -0.098 0.000 0.980 69 A HN 0.180 nan 8.150 nan 0.000 0.506 70 I N 1.800 122.313 120.570 -0.094 0.000 2.919 70 I HA -0.123 4.052 4.170 0.008 0.000 0.303 70 I C 1.402 177.484 176.117 -0.058 0.000 1.221 70 I CA 1.323 62.584 61.300 -0.064 0.000 1.444 70 I CB -0.512 37.472 38.000 -0.026 0.000 1.331 70 I HN 1.013 nan 8.210 nan 0.000 0.572 71 Q N 1.321 121.084 119.800 -0.062 0.000 2.416 71 Q HA -0.219 4.125 4.340 0.008 0.000 0.235 71 Q C 0.309 176.267 176.000 -0.070 0.000 0.773 71 Q CA 0.888 56.657 55.803 -0.056 0.000 1.286 71 Q CB -0.980 27.735 28.738 -0.038 0.000 1.556 71 Q HN 0.859 nan 8.270 nan 0.000 0.650 72 A N -0.529 122.233 122.820 -0.098 0.000 2.483 72 A HA 0.112 4.437 4.320 0.008 0.000 0.238 72 A C 1.374 178.885 177.584 -0.121 0.000 1.070 72 A CA 0.336 52.300 52.037 -0.122 0.000 0.770 72 A CB 0.336 19.232 19.000 -0.174 0.000 1.008 72 A HN 0.531 nan 8.150 nan 0.000 0.497 73 C N 0.512 119.735 119.300 -0.128 0.000 2.403 73 C HA -0.075 4.390 4.460 0.008 0.000 0.277 73 C C 1.824 176.736 174.990 -0.129 0.000 1.248 73 C CA 1.259 60.208 59.018 -0.117 0.000 1.762 73 C CB -0.953 26.719 27.740 -0.113 0.000 2.014 73 C HN 0.784 nan 8.230 nan 0.000 0.486 74 K N 0.724 121.005 120.400 -0.199 0.000 2.832 74 K HA 0.128 4.453 4.320 0.008 0.000 0.211 74 K C 0.049 176.588 176.600 -0.102 0.000 1.112 74 K CA -0.088 56.098 56.287 -0.167 0.000 1.108 74 K CB 0.117 32.419 32.500 -0.330 0.000 0.899 74 K HN 0.546 nan 8.250 nan 0.000 0.464 75 E N 2.348 122.482 120.200 -0.109 0.000 2.493 75 E HA -0.017 4.338 4.350 0.008 0.000 0.255 75 E C -0.087 176.457 176.600 -0.094 0.000 0.999 75 E CA -0.270 56.060 56.400 -0.117 0.000 0.934 75 E CB 0.558 30.192 29.700 -0.110 0.000 0.940 75 E HN 0.080 nan 8.360 nan 0.000 0.473 76 V N 2.651 122.476 119.914 -0.149 0.000 2.863 76 V HA 0.270 4.395 4.120 0.008 0.000 0.307 76 V C 0.247 176.265 176.094 -0.127 0.000 1.061 76 V CA -1.093 61.119 62.300 -0.147 0.000 1.024 76 V CB 1.602 33.251 31.823 -0.290 0.000 1.049 76 V HN 0.632 nan 8.190 nan 0.000 0.471 77 N N 3.142 121.800 118.700 -0.069 0.000 2.498 77 N HA 0.271 5.016 4.740 0.008 0.000 0.277 77 N C -0.792 174.698 175.510 -0.034 0.000 1.208 77 N CA 0.221 53.248 53.050 -0.039 0.000 1.029 77 N CB -0.915 37.569 38.487 -0.005 0.000 1.403 77 N HN 0.767 nan 8.380 nan 0.000 0.500 78 L N 1.620 122.810 121.223 -0.054 0.000 2.334 78 L HA 0.424 4.768 4.340 0.008 0.000 0.273 78 L C 0.248 177.119 176.870 0.002 0.000 1.013 78 L CA -1.292 53.530 54.840 -0.030 0.000 0.816 78 L CB 1.551 43.566 42.059 -0.074 0.000 1.278 78 L HN 0.422 nan 8.230 nan 0.000 0.431 79 D N 0.241 120.664 120.400 0.039 0.000 2.411 79 D HA 0.131 4.775 4.640 0.008 0.000 0.251 79 D C 0.792 177.133 176.300 0.069 0.000 1.201 79 D CA -0.597 53.441 54.000 0.064 0.000 0.996 79 D CB 0.685 41.547 40.800 0.103 0.000 1.101 79 D HN 0.346 nan 8.370 nan 0.000 0.504 80 S N -0.969 114.784 115.700 0.087 0.000 2.356 80 S HA -0.199 4.276 4.470 0.008 0.000 0.223 80 S C 1.566 176.243 174.600 0.128 0.000 1.032 80 S CA 1.028 59.284 58.200 0.093 0.000 1.005 80 S CB -0.841 62.412 63.200 0.088 0.000 0.867 80 S HN 0.572 nan 8.310 nan 0.000 0.449 81 Y N 2.944 123.275 120.300 0.052 0.000 2.014 81 Y HA -0.296 4.260 4.550 0.009 0.000 0.272 81 Y C 2.543 178.499 175.900 0.094 0.000 1.164 81 Y CA 2.117 60.255 58.100 0.063 0.000 1.114 81 Y CB -1.293 37.191 38.460 0.040 0.000 0.961 81 Y HN 0.211 nan 8.280 nan 0.000 0.489 82 T N 0.901 115.320 114.554 -0.225 0.000 2.746 82 T HA -0.189 4.166 4.350 0.008 0.000 0.267 82 T C 1.945 176.626 174.700 -0.032 0.000 1.039 82 T CA 1.662 63.625 62.100 -0.227 0.000 1.142 82 T CB -0.384 68.445 68.868 -0.065 0.000 0.866 82 T HN 0.349 nan 8.240 nan 0.000 0.444 83 R N 1.028 121.538 120.500 0.017 0.000 2.080 83 R HA -0.120 4.225 4.340 0.008 0.000 0.236 83 R C 2.401 178.785 176.300 0.140 0.000 1.137 83 R CA 1.464 57.606 56.100 0.070 0.000 0.943 83 R CB -0.095 30.225 30.300 0.034 0.000 0.846 83 R HN 0.264 nan 8.270 nan 0.000 0.431 84 E N -0.380 119.875 120.200 0.091 0.000 2.077 84 E HA -0.245 4.110 4.350 0.008 0.000 0.193 84 E C 1.859 178.483 176.600 0.040 0.000 0.989 84 E CA 1.613 58.060 56.400 0.079 0.000 0.800 84 E CB -0.505 29.238 29.700 0.073 0.000 0.746 84 E HN 0.589 nan 8.360 nan 0.000 0.452 85 H N 0.757 119.765 119.070 -0.103 0.000 2.289 85 H HA -0.116 4.444 4.556 0.007 0.000 0.296 85 H C 1.955 177.226 175.328 -0.095 0.000 1.091 85 H CA 2.798 58.758 56.048 -0.146 0.000 1.274 85 H CB -0.090 29.479 29.762 -0.322 0.000 1.364 85 H HN 0.025 nan 8.280 nan 0.000 0.490 86 T N 0.417 115.015 114.554 0.074 0.000 2.708 86 T HA -0.184 4.171 4.350 0.008 0.000 0.266 86 T C 1.926 176.595 174.700 -0.052 0.000 1.037 86 T CA 1.585 63.715 62.100 0.051 0.000 1.146 86 T CB -0.269 68.767 68.868 0.281 0.000 0.865 86 T HN 0.355 nan 8.240 nan 0.000 0.435 87 K N 0.896 121.330 120.400 0.056 0.000 2.044 87 K HA -0.207 4.118 4.320 0.008 0.000 0.210 87 K C 1.900 178.330 176.600 -0.284 0.000 1.049 87 K CA 1.856 57.983 56.287 -0.267 0.000 0.927 87 K CB -0.194 32.266 32.500 -0.066 0.000 0.713 87 K HN 0.174 nan 8.250 nan 0.000 0.443 88 D N 0.752 121.031 120.400 -0.203 0.000 2.116 88 D HA -0.179 4.466 4.640 0.008 0.000 0.193 88 D C 1.595 177.747 176.300 -0.246 0.000 0.998 88 D CA 1.142 55.018 54.000 -0.206 0.000 0.836 88 D CB -0.534 40.147 40.800 -0.198 0.000 0.951 88 D HN 0.275 nan 8.370 nan 0.000 0.449 89 N N 0.350 118.857 118.700 -0.322 0.000 2.443 89 N HA -0.075 4.670 4.740 0.008 0.000 0.184 89 N C 1.805 177.155 175.510 -0.267 0.000 1.037 89 N CA 0.143 53.005 53.050 -0.314 0.000 0.896 89 N CB -0.280 37.969 38.487 -0.397 0.000 0.959 89 N HN 0.306 nan 8.380 nan 0.000 0.442 90 L N 0.417 121.467 121.223 -0.288 0.000 2.456 90 L HA -0.092 4.253 4.340 0.008 0.000 0.224 90 L C 1.857 178.627 176.870 -0.168 0.000 1.148 90 L CA 0.638 55.328 54.840 -0.250 0.000 0.825 90 L CB -0.125 41.726 42.059 -0.347 0.000 0.937 90 L HN 0.090 nan 8.230 nan 0.000 0.450 91 Q N -0.908 118.799 119.800 -0.155 0.000 2.137 91 Q HA 0.017 4.362 4.340 0.008 0.000 0.198 91 Q C 1.129 177.080 176.000 -0.082 0.000 0.960 91 Q CA 0.683 56.420 55.803 -0.109 0.000 0.847 91 Q CB 0.162 28.839 28.738 -0.101 0.000 0.915 91 Q HN 0.202 nan 8.270 nan 0.000 0.448 92 S N 0.678 116.326 115.700 -0.087 0.000 2.279 92 S HA 0.324 4.799 4.470 0.008 0.000 0.176 92 S C -0.693 173.873 174.600 -0.056 0.000 1.554 92 S CA -0.438 57.727 58.200 -0.059 0.000 1.242 92 S CB 0.189 63.358 63.200 -0.052 0.000 1.163 92 S HN -0.062 nan 8.310 nan 0.000 0.449 93 V N 4.648 124.541 119.914 -0.036 0.000 2.617 93 V HA 0.339 4.464 4.120 0.008 0.000 0.304 93 V C 1.038 177.159 176.094 0.045 0.000 1.040 93 V CA 0.693 62.998 62.300 0.009 0.000 1.149 93 V CB 0.453 32.321 31.823 0.074 0.000 0.914 93 V HN 0.907 nan 8.190 nan 0.000 0.487 94 T N 2.139 116.737 114.554 0.073 0.000 2.778 94 T HA 0.454 4.809 4.350 0.008 0.000 0.293 94 T C 0.523 175.319 174.700 0.161 0.000 1.144 94 T CA -0.890 61.249 62.100 0.065 0.000 1.010 94 T CB 1.652 70.532 68.868 0.020 0.000 1.325 94 T HN 0.360 nan 8.240 nan 0.000 0.515 95 R N -0.479 120.074 120.500 0.088 0.000 2.276 95 R HA 0.176 4.521 4.340 0.008 0.000 0.203 95 R C 2.113 178.546 176.300 0.223 0.000 1.017 95 R CA 0.812 56.993 56.100 0.134 0.000 1.010 95 R CB -0.419 29.848 30.300 -0.056 0.000 0.900 95 R HN 0.831 nan 8.270 nan 0.000 0.469 96 G N -0.349 108.527 108.800 0.125 0.000 2.920 96 G HA2 -0.178 3.786 3.960 0.008 0.000 0.208 96 G HA3 -0.178 3.786 3.960 0.008 0.000 0.208 96 G C 1.300 176.233 174.900 0.054 0.000 1.159 96 G CA -0.039 45.117 45.100 0.093 0.000 0.784 96 G HN 0.359 nan 8.290 nan 0.000 0.535 97 C N -0.145 119.144 119.300 -0.020 0.000 2.391 97 C HA -0.067 4.398 4.460 0.008 0.000 0.276 97 C C 2.018 176.693 174.990 -0.525 0.000 1.217 97 C CA 0.823 59.611 59.018 -0.382 0.000 1.766 97 C CB -0.816 26.524 27.740 -0.667 0.000 2.046 97 C HN 0.410 nan 8.230 nan 0.000 0.475 98 F N 0.319 120.255 119.950 -0.024 0.000 2.653 98 F HA 0.245 4.783 4.527 0.019 0.000 0.304 98 F C 1.689 177.501 175.800 0.021 0.000 1.092 98 F CA 0.040 58.036 58.000 -0.007 0.000 1.279 98 F CB -0.460 38.448 39.000 -0.153 0.000 1.044 98 F HN 0.110 nan 8.300 nan 0.000 0.564 99 D N 0.610 121.096 120.400 0.144 0.000 2.104 99 D HA -0.186 4.459 4.640 0.008 0.000 0.194 99 D C 2.351 178.701 176.300 0.084 0.000 0.994 99 D CA 1.255 55.310 54.000 0.091 0.000 0.830 99 D CB -0.309 40.529 40.800 0.062 0.000 0.959 99 D HN 0.207 nan 8.370 nan 0.000 0.452 100 L N 0.763 122.012 121.223 0.044 0.000 2.017 100 L HA -0.123 4.222 4.340 0.008 0.000 0.208 100 L C 2.170 179.094 176.870 0.090 0.000 1.073 100 L CA 1.959 56.783 54.840 -0.025 0.000 0.745 100 L CB -0.742 41.123 42.059 -0.323 0.000 0.894 100 L HN -0.007 nan 8.230 nan 0.000 0.432 101 A N -1.267 121.669 122.820 0.194 0.000 1.877 101 A HA -0.302 4.022 4.320 0.008 0.000 0.216 101 A C 2.319 180.154 177.584 0.419 0.000 1.186 101 A CA 1.920 54.148 52.037 0.320 0.000 0.620 101 A CB -0.788 18.509 19.000 0.495 0.000 0.822 101 A HN 0.636 nan 8.150 nan 0.000 0.443 102 Q N 0.129 120.123 119.800 0.323 0.000 2.096 102 Q HA -0.269 4.076 4.340 0.008 0.000 0.204 102 Q C 2.056 178.246 176.000 0.316 0.000 0.982 102 Q CA 2.219 58.145 55.803 0.205 0.000 0.850 102 Q CB -0.161 28.533 28.738 -0.072 0.000 0.901 102 Q HN 0.838 nan 8.270 nan 0.000 0.422 103 K N -0.365 120.172 120.400 0.229 0.000 2.103 103 K HA -0.137 4.188 4.320 0.008 0.000 0.204 103 K C 2.132 178.900 176.600 0.280 0.000 1.052 103 K CA 0.940 57.373 56.287 0.242 0.000 0.945 103 K CB -0.333 32.245 32.500 0.130 0.000 0.722 103 K HN 0.003 nan 8.250 nan 0.000 0.443 104 R N 0.754 121.391 120.500 0.229 0.000 2.083 104 R HA -0.117 4.228 4.340 0.008 0.000 0.237 104 R C 2.056 178.490 176.300 0.224 0.000 1.137 104 R CA 1.781 58.000 56.100 0.198 0.000 0.951 104 R CB -0.168 30.225 30.300 0.154 0.000 0.851 104 R HN 0.265 nan 8.270 nan 0.000 0.434 105 I N 0.239 120.987 120.570 0.296 0.000 2.286 105 I HA -0.218 3.957 4.170 0.008 0.000 0.245 105 I C 2.244 178.517 176.117 0.259 0.000 1.104 105 I CA 0.818 62.292 61.300 0.290 0.000 1.397 105 I CB -1.310 36.954 38.000 0.440 0.000 1.072 105 I HN 0.132 nan 8.210 nan 0.000 0.417 106 F N 2.308 122.396 119.950 0.229 0.000 2.087 106 F HA -0.234 4.297 4.527 0.007 0.000 0.299 106 F C 2.465 178.290 175.800 0.041 0.000 1.100 106 F CA 2.052 60.104 58.000 0.087 0.000 1.226 106 F CB -0.665 38.433 39.000 0.163 0.000 0.983 106 F HN 0.098 nan 8.300 nan 0.000 0.479 107 G N 0.544 109.495 108.800 0.251 0.000 2.446 107 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 107 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 107 G C 1.756 176.667 174.900 0.018 0.000 1.168 107 G CA 1.177 46.359 45.100 0.137 0.000 0.771 107 G HN 0.448 nan 8.290 nan 0.000 0.551 108 L N -0.236 121.011 121.223 0.041 0.000 2.042 108 L HA -0.113 4.232 4.340 0.008 0.000 0.210 108 L C 3.138 180.004 176.870 -0.007 0.000 1.076 108 L CA 1.299 56.157 54.840 0.029 0.000 0.749 108 L CB -0.384 41.706 42.059 0.052 0.000 0.893 108 L HN 0.265 nan 8.230 nan 0.000 0.432 109 M N -0.862 118.693 119.600 -0.075 0.000 2.132 109 M HA -0.203 4.282 4.480 0.008 0.000 0.263 109 M C 2.262 178.499 176.300 -0.104 0.000 1.065 109 M CA 1.583 56.852 55.300 -0.050 0.000 1.122 109 M CB -0.499 32.047 32.600 -0.091 0.000 1.365 109 M HN 0.229 nan 8.290 nan 0.000 0.411 110 E N 1.069 121.052 120.200 -0.361 0.000 2.118 110 E HA -0.255 4.100 4.350 0.008 0.000 0.195 110 E C 2.015 178.593 176.600 -0.037 0.000 0.992 110 E CA 1.390 57.584 56.400 -0.345 0.000 0.804 110 E CB 0.087 29.482 29.700 -0.509 0.000 0.741 110 E HN 0.422 nan 8.360 nan 0.000 0.458 111 K N -0.580 119.813 120.400 -0.012 0.000 2.202 111 K HA -0.062 4.263 4.320 0.008 0.000 0.201 111 K C 1.108 177.741 176.600 0.056 0.000 1.051 111 K CA 1.085 57.394 56.287 0.036 0.000 0.977 111 K CB 0.327 32.848 32.500 0.035 0.000 0.792 111 K HN 0.032 nan 8.250 nan 0.000 0.469 112 D N 0.016 120.455 120.400 0.066 0.000 2.845 112 D HA -0.059 4.585 4.640 0.008 0.000 0.272 112 D C 1.913 178.294 176.300 0.135 0.000 1.275 112 D CA 1.451 55.503 54.000 0.087 0.000 1.029 112 D CB -0.274 40.572 40.800 0.077 0.000 1.131 112 D HN 0.226 nan 8.370 nan 0.000 0.423 113 S N -0.356 115.460 115.700 0.193 0.000 2.470 113 S HA -0.096 4.378 4.470 0.008 0.000 0.225 113 S C 2.061 176.907 174.600 0.409 0.000 1.006 113 S CA 0.117 58.515 58.200 0.330 0.000 0.934 113 S CB -0.462 62.925 63.200 0.312 0.000 0.778 113 S HN 0.267 nan 8.310 nan 0.000 0.517 114 Y N 3.900 124.296 120.300 0.159 0.000 2.163 114 Y HA 0.150 4.701 4.550 0.003 0.000 0.288 114 Y C -1.162 174.697 175.900 -0.069 0.000 1.136 114 Y CA 0.880 58.965 58.100 -0.024 0.000 1.147 114 Y CB -1.344 36.961 38.460 -0.258 0.000 0.987 114 Y HN 0.224 nan 8.280 nan 0.000 0.509 115 P HA -0.151 nan 4.420 nan 0.000 0.216 115 P C 1.320 178.480 177.300 -0.233 0.000 1.150 115 P CA 2.098 65.026 63.100 -0.286 0.000 0.837 115 P CB -0.083 31.558 31.700 -0.098 0.000 0.786 116 R N -1.685 118.761 120.500 -0.090 0.000 2.073 116 R HA -0.137 4.208 4.340 0.008 0.000 0.234 116 R C 2.246 178.328 176.300 -0.364 0.000 1.134 116 R CA 1.314 57.391 56.100 -0.039 0.000 0.952 116 R CB -1.188 29.250 30.300 0.230 0.000 0.850 116 R HN 0.175 nan 8.270 nan 0.000 0.433 117 F N 1.868 121.326 119.950 -0.820 0.000 2.087 117 F HA -0.221 4.319 4.527 0.022 0.000 0.299 117 F C 1.848 177.255 175.800 -0.655 0.000 1.100 117 F CA 1.576 58.852 58.000 -1.206 0.000 1.226 117 F CB -0.365 38.229 39.000 -0.677 0.000 0.983 117 F HN -0.073 nan 8.300 nan 0.000 0.479 118 L N -0.316 120.441 121.223 -0.776 0.000 2.275 118 L HA -0.114 4.231 4.340 0.008 0.000 0.215 118 L C 2.231 178.930 176.870 -0.286 0.000 1.119 118 L CA 0.962 55.378 54.840 -0.706 0.000 0.790 118 L CB -0.524 41.131 42.059 -0.672 0.000 0.919 118 L HN 0.068 nan 8.230 nan 0.000 0.443 119 R N -0.313 120.021 120.500 -0.278 0.000 2.317 119 R HA 0.047 4.392 4.340 0.008 0.000 0.208 119 R C 1.014 177.241 176.300 -0.123 0.000 0.914 119 R CA 0.038 56.047 56.100 -0.151 0.000 1.060 119 R CB 0.199 30.439 30.300 -0.100 0.000 1.015 119 R HN 0.310 nan 8.270 nan 0.000 0.498 120 S N -0.156 115.422 115.700 -0.205 0.000 2.601 120 S HA 0.076 4.550 4.470 0.008 0.000 0.271 120 S C 0.416 174.979 174.600 -0.061 0.000 1.305 120 S CA -0.799 57.355 58.200 -0.078 0.000 1.022 120 S CB 1.546 64.680 63.200 -0.110 0.000 0.940 120 S HN -0.068 nan 8.310 nan 0.000 0.525 121 D N 0.755 121.165 120.400 0.017 0.000 2.123 121 D HA -0.076 4.569 4.640 0.008 0.000 0.196 121 D C 1.725 178.035 176.300 0.017 0.000 0.992 121 D CA 0.806 54.808 54.000 0.004 0.000 0.833 121 D CB -0.346 40.473 40.800 0.032 0.000 0.954 121 D HN 0.393 nan 8.370 nan 0.000 0.455 122 L N -0.094 121.193 121.223 0.108 0.000 2.043 122 L HA -0.214 4.131 4.340 0.008 0.000 0.212 122 L C 2.071 179.026 176.870 0.142 0.000 1.075 122 L CA 1.607 56.561 54.840 0.191 0.000 0.752 122 L CB -0.942 41.353 42.059 0.393 0.000 0.891 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 Y N -0.562 119.602 120.300 -0.228 0.000 2.114 123 Y HA -0.152 4.401 4.550 0.006 0.000 0.284 123 Y C 2.377 178.130 175.900 -0.244 0.000 1.119 123 Y CA 1.604 59.444 58.100 -0.433 0.000 1.108 123 Y CB -0.483 37.275 38.460 -1.170 0.000 0.995 123 Y HN 0.089 nan 8.280 nan 0.000 0.491 124 L N 0.024 121.005 121.223 -0.402 0.000 2.127 124 L HA -0.225 4.120 4.340 0.008 0.000 0.211 124 L C 1.740 178.422 176.870 -0.313 0.000 1.089 124 L CA 1.476 56.070 54.840 -0.410 0.000 0.757 124 L CB -0.627 41.302 42.059 -0.217 0.000 0.899 124 L HN 0.165 nan 8.230 nan 0.000 0.434 125 D N 0.006 120.287 120.400 -0.197 0.000 2.350 125 D HA -0.084 4.561 4.640 0.008 0.000 0.216 125 D C 2.153 178.360 176.300 -0.155 0.000 0.968 125 D CA 0.944 54.864 54.000 -0.134 0.000 0.894 125 D CB 0.127 40.890 40.800 -0.062 0.000 0.909 125 D HN 0.344 nan 8.370 nan 0.000 0.520 126 L N 0.184 121.268 121.223 -0.232 0.000 2.513 126 L HA 0.157 4.501 4.340 0.008 0.000 0.222 126 L C 2.049 178.728 176.870 -0.318 0.000 1.096 126 L CA 0.248 54.948 54.840 -0.233 0.000 0.857 126 L CB 0.109 42.045 42.059 -0.206 0.000 1.026 126 L HN 0.054 nan 8.230 nan 0.000 0.469 127 I N -2.855 117.479 120.570 -0.393 0.000 3.708 127 I HA 0.094 4.269 4.170 0.008 0.000 0.302 127 I C 1.089 177.064 176.117 -0.236 0.000 1.255 127 I CA -0.332 60.749 61.300 -0.365 0.000 1.362 127 I CB -0.267 37.450 38.000 -0.470 0.000 1.100 127 I HN 0.162 nan 8.210 nan 0.000 0.434 128 N N 0.000 118.579 118.700 -0.202 0.000 1.763 128 N HA 0.000 4.745 4.740 0.008 0.000 0.220 128 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 128 N CB 0.000 38.411 38.487 -0.126 0.000 1.341 128 N HN 0.000 nan 8.380 nan 0.000 0.667