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 2pdo_1_H DATA FIRST_RESID 2 DATA SEQUENCE EIRVFRQEDF EEVITLWERC DLLRPWNDPE XDIERKXNHD VSLFLVAEVN DATA SEQUENCE GEVVGTVXGG YDGHRGSAYY LGVHPEFRGR GIANALLNRL EKKLIARGCP DATA SEQUENCE KIQINVPEDN DXVLGXYERL GYEHADVLSL GKRLIEDEE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 3 I N 2.372 122.945 120.570 0.004 0.000 2.433 3 I HA 0.513 4.678 4.170 -0.007 0.000 0.292 3 I C 0.026 176.149 176.117 0.011 0.000 1.001 3 I CA -0.475 60.833 61.300 0.013 0.000 1.119 3 I CB 1.310 39.328 38.000 0.029 0.000 1.289 3 I HN 0.607 nan 8.210 nan 0.000 0.438 4 R N 3.901 124.405 120.500 0.007 0.000 2.846 4 R HA 0.747 5.083 4.340 -0.007 0.000 0.263 4 R C -1.534 174.778 176.300 0.020 0.000 1.080 4 R CA -0.885 55.218 56.100 0.004 0.000 0.961 4 R CB 1.085 31.371 30.300 -0.023 0.000 1.231 4 R HN 0.132 nan 8.270 nan 0.000 0.465 5 V N 1.772 121.700 119.914 0.024 0.000 2.614 5 V HA 0.128 4.244 4.120 -0.007 0.000 0.291 5 V C 0.215 176.311 176.094 0.003 0.000 1.049 5 V CA -0.254 62.080 62.300 0.057 0.000 1.038 5 V CB 0.373 32.244 31.823 0.080 0.000 0.980 5 V HN 0.601 nan 8.190 nan 0.000 0.481 6 F N 6.337 126.167 119.950 -0.200 0.000 2.635 6 F HA 0.193 4.716 4.527 -0.006 0.000 0.379 6 F C 0.796 176.480 175.800 -0.193 0.000 1.094 6 F CA 0.155 57.928 58.000 -0.379 0.000 1.300 6 F CB 0.250 38.696 39.000 -0.923 0.000 1.035 6 F HN 0.534 nan 8.300 nan 0.000 0.581 7 R N 4.738 124.620 120.500 -1.030 0.000 2.854 7 R HA 0.232 4.568 4.340 -0.007 0.000 0.271 7 R C 0.768 176.356 176.300 -1.186 0.000 0.996 7 R CA -0.970 54.637 56.100 -0.823 0.000 0.961 7 R CB 1.061 31.127 30.300 -0.391 0.000 1.182 7 R HN 0.774 nan 8.270 nan 0.000 0.479 8 Q N 1.035 120.558 119.800 -0.462 0.000 2.182 8 Q HA -0.275 4.061 4.340 -0.007 0.000 0.213 8 Q C 1.034 176.916 176.000 -0.197 0.000 1.000 8 Q CA 2.026 57.737 55.803 -0.154 0.000 0.889 8 Q CB 0.127 28.832 28.738 -0.055 0.000 0.932 8 Q HN 0.548 nan 8.270 nan 0.000 0.415 9 E N -0.047 119.994 120.200 -0.265 0.000 2.338 9 E HA -0.135 4.211 4.350 -0.007 0.000 0.197 9 E C 1.055 177.535 176.600 -0.201 0.000 1.007 9 E CA 0.745 57.035 56.400 -0.184 0.000 0.849 9 E CB 0.049 29.651 29.700 -0.163 0.000 0.774 9 E HN 0.482 nan 8.360 nan 0.000 0.506 10 D N -0.021 120.141 120.400 -0.397 0.000 2.355 10 D HA -0.062 4.573 4.640 -0.007 0.000 0.218 10 D C 1.491 177.773 176.300 -0.030 0.000 1.004 10 D CA -0.024 53.796 54.000 -0.300 0.000 0.880 10 D CB -0.279 40.232 40.800 -0.481 0.000 0.911 10 D HN 0.109 nan 8.370 nan 0.000 0.528 11 F N 2.626 122.548 119.950 -0.046 0.000 2.039 11 F HA -0.310 4.212 4.527 -0.007 0.000 0.296 11 F C 2.175 177.968 175.800 -0.010 0.000 1.119 11 F CA 1.817 59.907 58.000 0.149 0.000 1.211 11 F CB 0.231 39.305 39.000 0.125 0.000 0.956 11 F HN -0.141 nan 8.300 nan 0.000 0.496 12 E N -0.228 120.097 120.200 0.209 0.000 2.208 12 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 12 E C 2.116 178.676 176.600 -0.067 0.000 0.988 12 E CA 1.042 57.487 56.400 0.074 0.000 0.828 12 E CB -0.401 29.371 29.700 0.119 0.000 0.763 12 E HN 0.639 nan 8.360 nan 0.000 0.478 13 E N 0.720 120.872 120.200 -0.080 0.000 2.051 13 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 13 E C 2.147 178.617 176.600 -0.218 0.000 0.991 13 E CA 1.125 57.453 56.400 -0.119 0.000 0.799 13 E CB 0.221 29.853 29.700 -0.114 0.000 0.748 13 E HN -0.025 nan 8.360 nan 0.000 0.449 14 V N 1.120 120.833 119.914 -0.335 0.000 2.295 14 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 14 V C 2.297 177.786 176.094 -1.008 0.000 1.049 14 V CA 1.756 63.649 62.300 -0.679 0.000 1.024 14 V CB -0.411 30.991 31.823 -0.701 0.000 0.648 14 V HN 0.335 nan 8.190 nan 0.000 0.447 15 I N -0.238 119.868 120.570 -0.772 0.000 2.226 15 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 15 I C 2.566 178.578 176.117 -0.175 0.000 1.100 15 I CA 1.793 62.818 61.300 -0.458 0.000 1.374 15 I CB -0.874 36.945 38.000 -0.301 0.000 1.057 15 I HN 0.284 nan 8.210 nan 0.000 0.413 16 T N 1.530 115.994 114.554 -0.150 0.000 2.635 16 T HA -0.216 4.130 4.350 -0.007 0.000 0.267 16 T C 1.906 176.593 174.700 -0.022 0.000 1.040 16 T CA 1.832 63.902 62.100 -0.050 0.000 1.156 16 T CB -0.401 68.451 68.868 -0.028 0.000 0.863 16 T HN 0.252 nan 8.240 nan 0.000 0.430 17 L N -0.097 121.081 121.223 -0.074 0.000 2.083 17 L HA -0.046 4.290 4.340 -0.007 0.000 0.209 17 L C 2.027 178.970 176.870 0.123 0.000 1.083 17 L CA 1.653 56.496 54.840 0.005 0.000 0.752 17 L CB -0.733 41.309 42.059 -0.028 0.000 0.899 17 L HN 0.335 nan 8.230 nan 0.000 0.433 18 W N 0.488 121.789 121.300 0.002 0.000 2.374 18 W HA -0.120 4.536 4.660 -0.006 0.000 0.288 18 W C 2.619 179.140 176.519 0.004 0.000 1.218 18 W CA 1.159 58.517 57.345 0.022 0.000 1.245 18 W CB -0.862 28.607 29.460 0.016 0.000 1.126 18 W HN 0.380 nan 8.180 nan 0.000 0.545 19 E N 0.379 120.707 120.200 0.213 0.000 2.070 19 E HA -0.222 4.124 4.350 -0.007 0.000 0.197 19 E C 2.162 178.797 176.600 0.059 0.000 1.004 19 E CA 1.515 57.978 56.400 0.105 0.000 0.805 19 E CB -0.063 29.675 29.700 0.064 0.000 0.744 19 E HN 0.231 nan 8.360 nan 0.000 0.451 20 R N -0.477 120.041 120.500 0.031 0.000 2.148 20 R HA -0.049 4.287 4.340 -0.007 0.000 0.227 20 R C 2.175 178.457 176.300 -0.029 0.000 1.103 20 R CA 0.880 56.956 56.100 -0.040 0.000 0.983 20 R CB -0.188 30.010 30.300 -0.170 0.000 0.874 20 R HN 0.265 nan 8.270 nan 0.000 0.451 21 C N 0.663 119.984 119.300 0.036 0.000 2.673 21 C HA 0.069 4.525 4.460 -0.007 0.000 0.274 21 C C 0.449 175.463 174.990 0.040 0.000 1.276 21 C CA -0.637 58.412 59.018 0.051 0.000 1.701 21 C CB -1.287 26.529 27.740 0.126 0.000 1.836 21 C HN 0.540 nan 8.230 nan 0.000 0.596 22 D N -0.179 120.240 120.400 0.032 0.000 2.708 22 D HA -0.188 4.448 4.640 -0.007 0.000 0.236 22 D C 0.513 176.798 176.300 -0.025 0.000 1.146 22 D CA 0.556 54.557 54.000 0.001 0.000 0.662 22 D CB -1.056 39.737 40.800 -0.010 0.000 1.059 22 D HN 0.514 nan 8.370 nan 0.000 0.428 23 L N -0.683 120.539 121.223 -0.002 0.000 2.585 23 L HA 0.232 4.568 4.340 -0.007 0.000 0.226 23 L C 1.061 177.848 176.870 -0.138 0.000 1.113 23 L CA -0.224 54.557 54.840 -0.099 0.000 0.876 23 L CB 0.057 42.049 42.059 -0.111 0.000 1.072 23 L HN 0.160 nan 8.230 nan 0.000 0.468 24 L N 1.527 122.722 121.223 -0.045 0.000 2.410 24 L HA 0.215 4.551 4.340 -0.007 0.000 0.273 24 L C 0.085 176.799 176.870 -0.259 0.000 1.152 24 L CA 0.031 54.823 54.840 -0.081 0.000 0.855 24 L CB 0.243 42.306 42.059 0.006 0.000 1.129 24 L HN 0.125 nan 8.230 nan 0.000 0.463 25 R N 3.538 123.771 120.500 -0.446 0.000 2.740 25 R HA 0.341 4.676 4.340 -0.007 0.000 0.282 25 R C -1.834 174.016 176.300 -0.750 0.000 0.969 25 R CA -2.103 53.498 56.100 -0.832 0.000 0.918 25 R CB 1.460 30.862 30.300 -1.496 0.000 1.175 25 R HN 0.223 nan 8.270 nan 0.000 0.464 26 P HA -0.115 nan 4.420 nan 0.000 0.218 26 P C 0.757 177.973 177.300 -0.139 0.000 1.148 26 P CA 1.236 64.182 63.100 -0.256 0.000 0.822 26 P CB -0.001 31.665 31.700 -0.057 0.000 0.784 27 W N -1.934 119.353 121.300 -0.022 0.000 3.180 27 W HA 0.238 4.895 4.660 -0.005 0.000 0.254 27 W C -0.317 176.183 176.519 -0.032 0.000 1.318 27 W CA -0.196 57.132 57.345 -0.028 0.000 1.608 27 W CB -1.218 28.217 29.460 -0.041 0.000 1.124 27 W HN -0.235 nan 8.180 nan 0.000 0.694 28 N N 2.164 120.738 118.700 -0.210 0.000 2.518 28 N HA 0.019 4.755 4.740 -0.007 0.000 0.254 28 N C -1.351 174.125 175.510 -0.058 0.000 0.979 28 N CA -0.337 52.652 53.050 -0.101 0.000 0.930 28 N CB 0.894 39.265 38.487 -0.194 0.000 1.152 28 N HN -0.034 nan 8.380 nan 0.000 0.505 29 D N 3.279 123.683 120.400 0.007 0.000 2.358 29 D HA 0.093 4.729 4.640 -0.007 0.000 0.258 29 D C -1.314 175.018 176.300 0.054 0.000 1.223 29 D CA -1.546 52.472 54.000 0.030 0.000 0.886 29 D CB 1.470 42.299 40.800 0.048 0.000 1.120 29 D HN 0.246 nan 8.370 nan 0.000 0.482 30 P HA -0.124 nan 4.420 nan 0.000 0.216 30 P C 0.302 177.634 177.300 0.053 0.000 1.153 30 P CA 0.843 64.015 63.100 0.120 0.000 0.848 30 P CB 0.369 32.182 31.700 0.190 0.000 0.787 34 I N 1.883 122.443 120.570 -0.017 0.000 2.252 34 I HA -0.158 4.008 4.170 -0.007 0.000 0.245 34 I C 2.153 178.352 176.117 0.137 0.000 1.102 34 I CA 1.123 62.422 61.300 -0.001 0.000 1.385 34 I CB 0.063 37.995 38.000 -0.114 0.000 1.064 34 I HN -0.038 nan 8.210 nan 0.000 0.414 35 E N 0.887 121.201 120.200 0.190 0.000 2.072 35 E HA -0.167 4.179 4.350 -0.007 0.000 0.191 35 E C 2.283 178.960 176.600 0.128 0.000 0.985 35 E CA 0.937 57.448 56.400 0.186 0.000 0.801 35 E CB -0.225 29.576 29.700 0.167 0.000 0.750 35 E HN 0.485 nan 8.360 nan 0.000 0.452 36 R N 1.001 121.553 120.500 0.086 0.000 2.091 36 R HA -0.104 4.232 4.340 -0.007 0.000 0.238 36 R C 1.564 177.916 176.300 0.086 0.000 1.136 36 R CA 1.033 57.171 56.100 0.063 0.000 0.959 36 R CB -0.181 30.125 30.300 0.011 0.000 0.856 36 R HN -0.110 nan 8.270 nan 0.000 0.437 40 H N 0.836 119.949 119.070 0.072 0.000 2.276 40 H HA 0.185 4.737 4.556 -0.007 0.000 0.307 40 H C -0.614 174.762 175.328 0.080 0.000 1.061 40 H CA 2.507 58.593 56.048 0.064 0.000 1.336 40 H CB 0.295 30.090 29.762 0.055 0.000 1.396 40 H HN 0.237 nan 8.280 nan 0.000 0.503 41 D N -1.243 119.240 120.400 0.137 0.000 2.205 41 D HA -0.044 4.592 4.640 -0.007 0.000 0.168 41 D C -0.427 176.004 176.300 0.220 0.000 1.167 41 D CA -0.075 53.987 54.000 0.104 0.000 0.834 41 D CB 0.283 41.094 40.800 0.019 0.000 2.599 41 D HN 0.167 nan 8.370 nan 0.000 0.497 42 V N 3.316 123.362 119.914 0.220 0.000 3.623 42 V HA 0.019 4.135 4.120 -0.007 0.000 0.271 42 V C 1.715 177.987 176.094 0.297 0.000 1.248 42 V CA 1.874 64.358 62.300 0.306 0.000 1.156 42 V CB -0.205 31.817 31.823 0.331 0.000 0.870 42 V HN 0.623 nan 8.190 nan 0.000 0.453 43 S N -0.903 114.930 115.700 0.222 0.000 2.603 43 S HA 0.150 4.616 4.470 -0.007 0.000 0.220 43 S C 1.289 176.004 174.600 0.192 0.000 0.967 43 S CA 0.480 58.789 58.200 0.181 0.000 0.920 43 S CB -0.072 63.208 63.200 0.133 0.000 0.773 43 S HN 0.540 nan 8.310 nan 0.000 0.529 44 L N 0.298 121.662 121.223 0.236 0.000 2.906 44 L HA 0.473 4.809 4.340 -0.007 0.000 0.255 44 L C -0.039 177.014 176.870 0.304 0.000 1.166 44 L CA -0.292 54.683 54.840 0.224 0.000 0.977 44 L CB 0.269 42.444 42.059 0.195 0.000 1.313 44 L HN 0.261 nan 8.230 nan 0.000 0.549 45 F N 3.345 123.388 119.950 0.156 0.000 2.404 45 F HA 0.429 4.952 4.527 -0.006 0.000 0.359 45 F C -0.190 175.721 175.800 0.185 0.000 1.134 45 F CA -1.246 56.848 58.000 0.157 0.000 1.160 45 F CB 0.005 39.071 39.000 0.111 0.000 1.186 45 F HN -0.187 nan 8.300 nan 0.000 0.526 46 L N 6.761 128.222 121.223 0.396 0.000 2.334 46 L HA 0.708 5.044 4.340 -0.007 0.000 0.275 46 L C -0.386 176.566 176.870 0.138 0.000 1.036 46 L CA -1.329 53.628 54.840 0.196 0.000 0.807 46 L CB 1.700 43.861 42.059 0.169 0.000 1.231 46 L HN 0.373 nan 8.230 nan 0.000 0.438 47 V N -0.781 119.162 119.914 0.048 0.000 2.735 47 V HA 0.905 5.021 4.120 -0.007 0.000 0.310 47 V C -0.212 175.885 176.094 0.005 0.000 1.061 47 V CA -0.644 61.665 62.300 0.016 0.000 0.913 47 V CB 1.607 33.397 31.823 -0.055 0.000 1.005 47 V HN 0.847 nan 8.190 nan 0.000 0.428 48 A N 3.235 126.055 122.820 0.001 0.000 2.290 48 A HA 0.778 5.094 4.320 -0.007 0.000 0.310 48 A C -0.142 177.396 177.584 -0.076 0.000 1.202 48 A CA -0.464 51.561 52.037 -0.020 0.000 0.837 48 A CB 0.819 19.818 19.000 -0.001 0.000 1.139 48 A HN 1.077 nan 8.150 nan 0.000 0.509 49 E N 2.324 122.477 120.200 -0.078 0.000 2.244 49 E HA 0.519 4.864 4.350 -0.007 0.000 0.260 49 E C -1.749 174.794 176.600 -0.095 0.000 0.884 49 E CA -0.413 55.921 56.400 -0.110 0.000 0.777 49 E CB 1.561 31.207 29.700 -0.089 0.000 1.197 49 E HN 0.405 nan 8.360 nan 0.000 0.416 50 V N 4.889 124.716 119.914 -0.146 0.000 2.384 50 V HA 0.213 4.329 4.120 -0.007 0.000 0.287 50 V C 0.042 176.111 176.094 -0.042 0.000 1.020 50 V CA -0.798 61.466 62.300 -0.060 0.000 0.850 50 V CB 1.172 32.998 31.823 0.005 0.000 0.987 50 V HN 0.912 nan 8.190 nan 0.000 0.436 51 N N 3.833 122.533 118.700 -0.001 0.000 2.727 51 N HA -0.201 4.535 4.740 -0.007 0.000 0.249 51 N C 1.144 176.633 175.510 -0.035 0.000 1.048 51 N CA 1.387 54.435 53.050 -0.004 0.000 0.714 51 N CB -0.945 37.559 38.487 0.027 0.000 0.959 51 N HN 1.471 nan 8.380 nan 0.000 0.544 52 G N -0.768 108.001 108.800 -0.052 0.000 2.187 52 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.261 52 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.261 52 G C -0.120 174.728 174.900 -0.087 0.000 1.000 52 G CA 0.887 45.948 45.100 -0.065 0.000 0.718 52 G HN 0.856 nan 8.290 nan 0.000 0.519 53 E N -0.437 119.694 120.200 -0.115 0.000 2.195 53 E HA 0.566 4.912 4.350 -0.007 0.000 0.271 53 E C 0.270 176.750 176.600 -0.200 0.000 0.923 53 E CA -0.639 55.670 56.400 -0.152 0.000 0.790 53 E CB 2.125 31.727 29.700 -0.163 0.000 1.155 53 E HN 0.789 nan 8.360 nan 0.000 0.402 54 V N 3.560 123.366 119.914 -0.180 0.000 2.432 54 V HA 0.224 4.340 4.120 -0.007 0.000 0.271 54 V C 0.482 176.446 176.094 -0.216 0.000 1.046 54 V CA 0.137 62.329 62.300 -0.179 0.000 0.945 54 V CB 0.840 32.579 31.823 -0.139 0.000 0.992 54 V HN 0.664 nan 8.190 nan 0.000 0.471 55 V N 2.853 122.605 119.914 -0.270 0.000 3.605 55 V HA 0.774 4.890 4.120 -0.007 0.000 0.284 55 V C 0.791 176.842 176.094 -0.073 0.000 1.386 55 V CA 0.700 62.808 62.300 -0.319 0.000 1.053 55 V CB -0.399 30.941 31.823 -0.805 0.000 0.857 55 V HN 1.272 nan 8.190 nan 0.000 0.436 56 G N 0.025 108.809 108.800 -0.027 0.000 2.692 56 G HA2 0.668 4.623 3.960 -0.007 0.000 0.291 56 G HA3 0.668 4.623 3.960 -0.007 0.000 0.291 56 G C -0.892 174.071 174.900 0.105 0.000 1.423 56 G CA 0.101 45.243 45.100 0.069 0.000 0.843 56 G HN 0.700 nan 8.290 nan 0.000 0.486 57 T N -2.801 111.878 114.554 0.209 0.000 2.889 57 T HA 0.797 5.143 4.350 -0.007 0.000 0.315 57 T C -1.217 173.686 174.700 0.338 0.000 1.291 57 T CA -0.673 61.614 62.100 0.313 0.000 1.028 57 T CB 1.722 70.914 68.868 0.539 0.000 1.235 57 T HN 1.637 nan 8.240 nan 0.000 0.491 61 G N -1.796 107.090 108.800 0.144 0.000 2.495 61 G HA2 0.711 4.667 3.960 -0.007 0.000 0.294 61 G HA3 0.711 4.667 3.960 -0.007 0.000 0.294 61 G C -2.462 172.599 174.900 0.269 0.000 1.397 61 G CA -0.424 44.799 45.100 0.204 0.000 0.790 61 G HN 1.823 nan 8.290 nan 0.000 0.486 62 Y N 0.715 121.080 120.300 0.108 0.000 2.474 62 Y HA 0.459 5.005 4.550 -0.006 0.000 0.326 62 Y C -1.334 174.638 175.900 0.120 0.000 1.160 62 Y CA -1.362 56.794 58.100 0.094 0.000 1.056 62 Y CB 2.151 40.665 38.460 0.090 0.000 1.330 62 Y HN 0.638 nan 8.280 nan 0.000 0.447 63 D N 1.876 122.064 120.400 -0.354 0.000 2.571 63 D HA 0.354 4.989 4.640 -0.007 0.000 0.239 63 D C 1.373 177.409 176.300 -0.441 0.000 1.267 63 D CA 0.278 54.112 54.000 -0.276 0.000 0.823 63 D CB 0.344 41.099 40.800 -0.074 0.000 1.056 63 D HN 1.141 nan 8.370 nan 0.000 0.494 64 G N 0.082 108.249 108.800 -1.054 0.000 2.179 64 G HA2 -0.395 3.561 3.960 -0.007 0.000 0.260 64 G HA3 -0.395 3.561 3.960 -0.007 0.000 0.260 64 G C 0.797 175.602 174.900 -0.159 0.000 0.977 64 G CA 0.815 45.564 45.100 -0.584 0.000 0.641 64 G HN 0.576 nan 8.290 nan 0.000 0.533 65 H N -0.927 118.021 119.070 -0.203 0.000 2.602 65 H HA 0.445 4.998 4.556 -0.005 0.000 0.222 65 H C 0.882 176.325 175.328 0.192 0.000 0.886 65 H CA 0.856 56.931 56.048 0.044 0.000 1.008 65 H CB 0.692 30.455 29.762 0.003 0.000 1.380 65 H HN 0.232 nan 8.280 nan 0.000 0.417 66 R N 0.329 120.928 120.500 0.165 0.000 2.621 66 R HA 0.532 4.867 4.340 -0.007 0.000 0.284 66 R C -0.177 176.303 176.300 0.301 0.000 0.998 66 R CA -0.343 55.837 56.100 0.134 0.000 0.895 66 R CB 1.623 31.952 30.300 0.048 0.000 1.195 66 R HN 0.388 nan 8.270 nan 0.000 0.450 67 G N 0.425 109.360 108.800 0.225 0.000 2.537 67 G HA2 0.493 4.448 3.960 -0.007 0.000 0.273 67 G HA3 0.493 4.448 3.960 -0.007 0.000 0.273 67 G C -0.568 174.372 174.900 0.068 0.000 1.189 67 G CA -0.174 45.035 45.100 0.181 0.000 0.881 67 G HN 0.580 nan 8.290 nan 0.000 0.535 68 S N -1.724 113.980 115.700 0.007 0.000 2.596 68 S HA 0.817 5.283 4.470 -0.007 0.000 0.270 68 S C -0.793 173.639 174.600 -0.279 0.000 1.155 68 S CA -0.358 57.732 58.200 -0.184 0.000 0.827 68 S CB 1.919 64.999 63.200 -0.200 0.000 1.130 68 S HN 1.965 nan 8.310 nan 0.000 0.467 69 A N 1.104 123.599 122.820 -0.542 0.000 2.429 69 A HA 0.783 5.099 4.320 -0.007 0.000 0.289 69 A C -1.658 175.575 177.584 -0.585 0.000 1.043 69 A CA -0.718 51.092 52.037 -0.378 0.000 0.722 69 A CB 0.544 19.464 19.000 -0.132 0.000 1.243 69 A HN 0.794 nan 8.150 nan 0.000 0.415 70 Y N -0.669 119.606 120.300 -0.042 0.000 2.662 70 Y HA 0.572 5.117 4.550 -0.008 0.000 0.335 70 Y C 0.075 175.936 175.900 -0.065 0.000 1.066 70 Y CA -1.253 56.765 58.100 -0.136 0.000 1.116 70 Y CB 0.580 38.903 38.460 -0.228 0.000 1.308 70 Y HN 0.637 nan 8.280 nan 0.000 0.502 71 Y N -0.242 119.996 120.300 -0.104 0.000 3.001 71 Y HA -0.192 4.354 4.550 -0.007 0.000 0.207 71 Y C -0.306 175.578 175.900 -0.027 0.000 1.231 71 Y CA -0.304 57.617 58.100 -0.298 0.000 1.024 71 Y CB -1.352 36.721 38.460 -0.645 0.000 1.267 71 Y HN 0.380 nan 8.280 nan 0.000 0.501 72 L N 0.824 122.116 121.223 0.115 0.000 2.290 72 L HA 0.773 5.108 4.340 -0.007 0.000 0.284 72 L C 0.581 177.541 176.870 0.150 0.000 1.078 72 L CA 0.453 55.388 54.840 0.157 0.000 0.815 72 L CB 1.112 43.242 42.059 0.118 0.000 1.162 72 L HN 0.273 nan 8.230 nan 0.000 0.435 73 G N 3.797 112.718 108.800 0.202 0.000 2.703 73 G HA2 0.605 4.561 3.960 -0.007 0.000 0.294 73 G HA3 0.605 4.561 3.960 -0.007 0.000 0.294 73 G C -2.189 172.814 174.900 0.172 0.000 1.451 73 G CA -0.525 44.685 45.100 0.184 0.000 0.869 73 G HN 0.551 nan 8.290 nan 0.000 0.516 74 V N 1.767 121.763 119.914 0.136 0.000 2.709 74 V HA 0.397 4.513 4.120 -0.007 0.000 0.308 74 V C -0.068 176.129 176.094 0.171 0.000 1.062 74 V CA -1.108 61.279 62.300 0.145 0.000 0.901 74 V CB 1.720 33.621 31.823 0.130 0.000 1.003 74 V HN 0.893 nan 8.190 nan 0.000 0.425 75 H N 7.600 126.734 119.070 0.107 0.000 3.125 75 H HA 0.033 4.585 4.556 -0.007 0.000 0.310 75 H C -1.511 173.937 175.328 0.200 0.000 0.980 75 H CA -0.769 55.366 56.048 0.146 0.000 1.422 75 H CB 1.777 31.621 29.762 0.137 0.000 1.432 75 H HN 0.382 nan 8.280 nan 0.000 0.577 76 P HA -0.177 nan 4.420 nan 0.000 0.218 76 P C 0.747 178.165 177.300 0.197 0.000 1.146 76 P CA 1.201 64.355 63.100 0.090 0.000 0.813 76 P CB 0.448 32.135 31.700 -0.022 0.000 0.778 77 E N -1.532 118.918 120.200 0.417 0.000 2.442 77 E HA 0.047 4.393 4.350 -0.007 0.000 0.195 77 E C 1.170 177.758 176.600 -0.020 0.000 1.030 77 E CA 0.427 56.945 56.400 0.197 0.000 0.869 77 E CB -0.400 29.410 29.700 0.182 0.000 0.857 77 E HN 0.439 nan 8.360 nan 0.000 0.505 78 F N 0.457 120.493 119.950 0.143 0.000 2.639 78 F HA 0.221 4.744 4.527 -0.007 0.000 0.302 78 F C 1.039 176.877 175.800 0.065 0.000 1.097 78 F CA -0.392 57.653 58.000 0.076 0.000 1.294 78 F CB 0.515 39.554 39.000 0.065 0.000 1.027 78 F HN -0.329 nan 8.300 nan 0.000 0.550 79 R N -0.136 120.476 120.500 0.186 0.000 2.615 79 R HA 0.410 4.746 4.340 -0.007 0.000 0.270 79 R C 1.271 177.607 176.300 0.061 0.000 1.081 79 R CA 0.727 56.895 56.100 0.113 0.000 1.154 79 R CB 0.440 30.791 30.300 0.086 0.000 1.063 79 R HN 0.347 nan 8.270 nan 0.000 0.519 80 G N 1.404 110.231 108.800 0.046 0.000 2.159 80 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.256 80 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.256 80 G C 0.556 175.471 174.900 0.026 0.000 0.977 80 G CA 0.392 45.507 45.100 0.025 0.000 0.652 80 G HN 0.599 nan 8.290 nan 0.000 0.531 81 R N -0.314 120.214 120.500 0.045 0.000 2.432 81 R HA 0.472 4.808 4.340 -0.007 0.000 0.260 81 R C 1.823 178.151 176.300 0.047 0.000 0.935 81 R CA 0.743 56.872 56.100 0.047 0.000 1.080 81 R CB 0.516 30.857 30.300 0.069 0.000 1.155 81 R HN 1.235 nan 8.270 nan 0.000 0.531 82 G N 0.854 109.677 108.800 0.039 0.000 2.141 82 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.242 82 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.242 82 G C 0.737 175.658 174.900 0.035 0.000 0.982 82 G CA 0.110 45.227 45.100 0.028 0.000 0.662 82 G HN 0.304 nan 8.290 nan 0.000 0.527 83 I N 0.453 121.054 120.570 0.053 0.000 2.315 83 I HA -0.071 4.095 4.170 -0.007 0.000 0.248 83 I C 3.061 179.206 176.117 0.048 0.000 1.117 83 I CA 1.573 62.908 61.300 0.059 0.000 1.404 83 I CB -0.404 37.647 38.000 0.085 0.000 1.071 83 I HN 0.334 nan 8.210 nan 0.000 0.419 84 A N 0.922 123.763 122.820 0.036 0.000 1.898 84 A HA -0.218 4.098 4.320 -0.007 0.000 0.216 84 A C 2.048 179.631 177.584 -0.002 0.000 1.181 84 A CA 1.947 53.995 52.037 0.018 0.000 0.620 84 A CB -0.960 18.033 19.000 -0.013 0.000 0.819 84 A HN 0.479 nan 8.150 nan 0.000 0.442 85 N N -0.071 118.621 118.700 -0.013 0.000 2.188 85 N HA -0.080 4.656 4.740 -0.007 0.000 0.184 85 N C 1.953 177.475 175.510 0.020 0.000 1.018 85 N CA 0.879 53.923 53.050 -0.011 0.000 0.858 85 N CB -0.197 38.283 38.487 -0.012 0.000 0.989 85 N HN 0.504 nan 8.380 nan 0.000 0.426 86 A N 1.213 124.049 122.820 0.027 0.000 1.930 86 A HA -0.061 4.255 4.320 -0.007 0.000 0.217 86 A C 2.156 179.767 177.584 0.046 0.000 1.175 86 A CA 0.864 52.922 52.037 0.035 0.000 0.627 86 A CB -0.567 18.454 19.000 0.035 0.000 0.815 86 A HN 0.146 nan 8.150 nan 0.000 0.443 87 L N -1.272 119.983 121.223 0.053 0.000 1.994 87 L HA -0.175 4.160 4.340 -0.007 0.000 0.208 87 L C 2.496 179.413 176.870 0.079 0.000 1.071 87 L CA 1.057 55.940 54.840 0.072 0.000 0.745 87 L CB -0.403 41.709 42.059 0.087 0.000 0.892 87 L HN 0.355 nan 8.230 nan 0.000 0.431 88 L N -0.060 121.206 121.223 0.072 0.000 2.093 88 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 88 L C 2.183 179.113 176.870 0.100 0.000 1.085 88 L CA 1.621 56.517 54.840 0.094 0.000 0.755 88 L CB -0.839 41.265 42.059 0.076 0.000 0.904 88 L HN 0.288 nan 8.230 nan 0.000 0.435 89 N N -0.609 118.137 118.700 0.077 0.000 2.084 89 N HA -0.255 4.480 4.740 -0.007 0.000 0.190 89 N C 2.052 177.594 175.510 0.053 0.000 1.030 89 N CA 1.230 54.318 53.050 0.064 0.000 0.849 89 N CB -0.064 38.451 38.487 0.047 0.000 1.012 89 N HN 0.071 nan 8.380 nan 0.000 0.423 90 R N 0.170 120.701 120.500 0.053 0.000 2.091 90 R HA -0.048 4.288 4.340 -0.007 0.000 0.238 90 R C 2.051 178.383 176.300 0.054 0.000 1.136 90 R CA 1.048 57.177 56.100 0.049 0.000 0.959 90 R CB -0.942 29.389 30.300 0.052 0.000 0.856 90 R HN 0.398 nan 8.270 nan 0.000 0.437 91 L N 0.919 122.185 121.223 0.070 0.000 2.017 91 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 91 L C 1.696 178.594 176.870 0.048 0.000 1.073 91 L CA 1.989 56.873 54.840 0.073 0.000 0.745 91 L CB -0.546 41.569 42.059 0.095 0.000 0.894 91 L HN 0.289 nan 8.230 nan 0.000 0.432 92 E N -0.501 119.731 120.200 0.054 0.000 2.085 92 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 92 E C 2.136 178.734 176.600 -0.003 0.000 0.994 92 E CA 1.542 57.958 56.400 0.027 0.000 0.801 92 E CB -0.117 29.610 29.700 0.044 0.000 0.743 92 E HN 0.514 nan 8.360 nan 0.000 0.453 93 K N 0.846 121.251 120.400 0.008 0.000 2.025 93 K HA -0.134 4.182 4.320 -0.007 0.000 0.207 93 K C 2.121 178.715 176.600 -0.010 0.000 1.049 93 K CA 0.993 57.279 56.287 -0.002 0.000 0.933 93 K CB -0.114 32.392 32.500 0.009 0.000 0.714 93 K HN -0.031 nan 8.250 nan 0.000 0.438 94 K N 0.969 121.371 120.400 0.004 0.000 2.103 94 K HA -0.108 4.208 4.320 -0.007 0.000 0.207 94 K C 2.135 178.712 176.600 -0.039 0.000 1.048 94 K CA 1.066 57.354 56.287 0.003 0.000 0.930 94 K CB -0.060 32.460 32.500 0.033 0.000 0.716 94 K HN 0.081 nan 8.250 nan 0.000 0.444 95 L N 0.470 121.651 121.223 -0.070 0.000 2.023 95 L HA -0.142 4.194 4.340 -0.007 0.000 0.205 95 L C 2.273 179.020 176.870 -0.205 0.000 1.073 95 L CA 0.996 55.727 54.840 -0.180 0.000 0.745 95 L CB -0.341 41.619 42.059 -0.166 0.000 0.900 95 L HN 0.190 nan 8.230 nan 0.000 0.435 96 I N 0.227 120.722 120.570 -0.124 0.000 2.194 96 I HA -0.363 3.802 4.170 -0.007 0.000 0.246 96 I C 2.769 178.841 176.117 -0.075 0.000 1.093 96 I CA 1.421 62.664 61.300 -0.095 0.000 1.355 96 I CB -0.530 37.435 38.000 -0.058 0.000 1.046 96 I HN 0.260 nan 8.210 nan 0.000 0.413 97 A N 1.454 124.240 122.820 -0.056 0.000 1.978 97 A HA -0.215 4.101 4.320 -0.007 0.000 0.220 97 A C 2.228 179.794 177.584 -0.029 0.000 1.170 97 A CA 1.828 53.847 52.037 -0.030 0.000 0.636 97 A CB -0.603 18.390 19.000 -0.012 0.000 0.810 97 A HN 0.623 nan 8.150 nan 0.000 0.448 98 R N -1.704 118.759 120.500 -0.061 0.000 2.359 98 R HA 0.366 4.702 4.340 -0.007 0.000 0.231 98 R C 1.014 177.290 176.300 -0.040 0.000 0.913 98 R CA 0.792 56.871 56.100 -0.035 0.000 1.075 98 R CB -0.370 29.926 30.300 -0.007 0.000 1.087 98 R HN 0.751 nan 8.270 nan 0.000 0.515 99 G N 0.670 109.423 108.800 -0.080 0.000 2.176 99 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.232 99 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.232 99 G C 0.137 174.993 174.900 -0.072 0.000 0.986 99 G CA -0.108 44.971 45.100 -0.035 0.000 0.643 99 G HN 0.449 nan 8.290 nan 0.000 0.522 100 C N 2.993 122.115 119.300 -0.297 0.000 2.592 100 C HA 0.455 4.911 4.460 -0.007 0.000 0.408 100 C C 0.724 175.622 174.990 -0.153 0.000 1.436 100 C CA -0.248 58.535 59.018 -0.393 0.000 1.595 100 C CB 0.422 27.677 27.740 -0.810 0.000 2.487 100 C HN 0.457 nan 8.230 nan 0.000 0.610 101 P HA 0.081 nan 4.420 nan 0.000 0.234 101 P C -0.241 177.010 177.300 -0.082 0.000 1.175 101 P CA 0.922 63.986 63.100 -0.060 0.000 0.801 101 P CB 0.289 31.966 31.700 -0.038 0.000 0.891 102 K N -0.225 120.123 120.400 -0.087 0.000 2.543 102 K HA 0.468 4.784 4.320 -0.007 0.000 0.255 102 K C -1.763 174.804 176.600 -0.055 0.000 0.934 102 K CA -0.865 55.369 56.287 -0.088 0.000 0.810 102 K CB 2.433 34.870 32.500 -0.105 0.000 1.315 102 K HN -0.113 nan 8.250 nan 0.000 0.433 103 I N 2.925 123.467 120.570 -0.048 0.000 2.441 103 I HA 0.323 4.489 4.170 -0.007 0.000 0.295 103 I C -1.222 174.926 176.117 0.052 0.000 0.994 103 I CA -0.440 60.868 61.300 0.015 0.000 1.144 103 I CB 1.653 39.687 38.000 0.056 0.000 1.314 103 I HN 0.676 nan 8.210 nan 0.000 0.445 104 Q N 7.167 126.991 119.800 0.039 0.000 2.375 104 Q HA 0.651 4.987 4.340 -0.007 0.000 0.271 104 Q C -1.430 174.536 176.000 -0.057 0.000 1.074 104 Q CA -0.674 55.144 55.803 0.026 0.000 0.808 104 Q CB 3.257 31.995 28.738 0.000 0.000 1.327 104 Q HN 0.570 nan 8.270 nan 0.000 0.441 105 I N 1.952 122.455 120.570 -0.113 0.000 2.569 105 I HA 0.337 4.503 4.170 -0.007 0.000 0.290 105 I C -1.028 174.914 176.117 -0.292 0.000 1.088 105 I CA -1.038 60.081 61.300 -0.302 0.000 1.047 105 I CB 2.026 39.702 38.000 -0.540 0.000 1.237 105 I HN 0.477 nan 8.210 nan 0.000 0.421 106 N N 5.626 124.181 118.700 -0.242 0.000 2.422 106 N HA 0.435 5.171 4.740 -0.007 0.000 0.266 106 N C -0.627 174.764 175.510 -0.198 0.000 1.007 106 N CA -0.269 52.682 53.050 -0.164 0.000 0.941 106 N CB 2.034 40.477 38.487 -0.073 0.000 1.115 106 N HN 0.392 nan 8.380 nan 0.000 0.492 107 V N 0.520 120.319 119.914 -0.191 0.000 2.769 107 V HA 0.729 4.845 4.120 -0.007 0.000 0.312 107 V C -2.326 173.715 176.094 -0.089 0.000 1.058 107 V CA -2.245 59.960 62.300 -0.158 0.000 0.952 107 V CB 1.279 32.992 31.823 -0.184 0.000 1.019 107 V HN 0.386 nan 8.190 nan 0.000 0.445 108 P HA 0.145 nan 4.420 nan 0.000 0.266 108 P C 0.729 178.002 177.300 -0.045 0.000 1.195 108 P CA 0.089 63.167 63.100 -0.036 0.000 0.768 108 P CB 0.470 32.159 31.700 -0.018 0.000 0.838 109 E N 1.007 121.183 120.200 -0.041 0.000 2.152 109 E HA -0.181 4.165 4.350 -0.007 0.000 0.192 109 E C 0.012 176.586 176.600 -0.043 0.000 0.983 109 E CA 1.066 57.437 56.400 -0.049 0.000 0.818 109 E CB -0.237 29.442 29.700 -0.036 0.000 0.758 109 E HN 0.291 nan 8.360 nan 0.000 0.467 110 D N 0.707 121.090 120.400 -0.028 0.000 2.738 110 D HA 0.160 4.795 4.640 -0.007 0.000 0.246 110 D C -1.044 175.245 176.300 -0.018 0.000 1.270 110 D CA -0.127 53.860 54.000 -0.022 0.000 0.833 110 D CB 0.042 40.833 40.800 -0.014 0.000 1.040 110 D HN -0.005 nan 8.370 nan 0.000 0.487 111 N N 1.152 119.838 118.700 -0.023 0.000 2.531 111 N HA 0.155 4.891 4.740 -0.007 0.000 0.268 111 N C -1.075 174.424 175.510 -0.018 0.000 1.023 111 N CA -0.359 52.682 53.050 -0.015 0.000 0.896 111 N CB 0.992 39.474 38.487 -0.009 0.000 1.233 111 N HN -0.102 nan 8.380 nan 0.000 0.512 115 L N 1.416 122.683 121.223 0.073 0.000 2.012 115 L HA 0.041 4.377 4.340 -0.007 0.000 0.210 115 L C 1.580 178.498 176.870 0.080 0.000 1.073 115 L CA 2.484 57.361 54.840 0.061 0.000 0.748 115 L CB -0.565 41.481 42.059 -0.021 0.000 0.891 115 L HN 0.571 nan 8.230 nan 0.000 0.431 119 E N 1.252 121.590 120.200 0.230 0.000 2.097 119 E HA -0.291 4.055 4.350 -0.007 0.000 0.196 119 E C 1.892 178.574 176.600 0.137 0.000 1.000 119 E CA 1.793 58.301 56.400 0.179 0.000 0.804 119 E CB -0.128 29.641 29.700 0.116 0.000 0.740 119 E HN 0.285 nan 8.360 nan 0.000 0.454 120 R N 0.882 121.438 120.500 0.092 0.000 2.152 120 R HA -0.110 4.226 4.340 -0.007 0.000 0.232 120 R C 1.719 178.066 176.300 0.078 0.000 1.117 120 R CA 0.898 57.034 56.100 0.060 0.000 0.981 120 R CB -0.026 30.288 30.300 0.023 0.000 0.870 120 R HN 0.174 nan 8.270 nan 0.000 0.451 121 L N -0.323 120.982 121.223 0.136 0.000 2.611 121 L HA 0.266 4.602 4.340 -0.007 0.000 0.229 121 L C 0.905 177.904 176.870 0.214 0.000 1.137 121 L CA 0.421 55.376 54.840 0.192 0.000 0.901 121 L CB 0.440 42.664 42.059 0.276 0.000 1.098 121 L HN 0.585 nan 8.230 nan 0.000 0.456 122 G N -0.857 108.045 108.800 0.170 0.000 2.132 122 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.234 122 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.234 122 G C -0.084 174.818 174.900 0.004 0.000 0.989 122 G CA -0.432 44.703 45.100 0.059 0.000 0.676 122 G HN 0.295 nan 8.290 nan 0.000 0.522 123 Y N 0.307 120.656 120.300 0.081 0.000 2.319 123 Y HA 0.514 5.060 4.550 -0.008 0.000 0.328 123 Y C 0.733 176.672 175.900 0.066 0.000 1.133 123 Y CA -0.103 58.044 58.100 0.078 0.000 1.265 123 Y CB 1.161 39.696 38.460 0.125 0.000 1.218 123 Y HN 0.229 nan 8.280 nan 0.000 0.508 124 E N 2.690 122.979 120.200 0.148 0.000 2.171 124 E HA 0.127 4.473 4.350 -0.007 0.000 0.271 124 E C -1.164 175.528 176.600 0.152 0.000 0.916 124 E CA -0.677 55.792 56.400 0.115 0.000 0.774 124 E CB 0.556 30.282 29.700 0.042 0.000 1.128 124 E HN 0.652 nan 8.360 nan 0.000 0.403 125 H N 3.209 122.305 119.070 0.043 0.000 2.848 125 H HA 0.420 4.972 4.556 -0.007 0.000 0.317 125 H C -0.931 174.404 175.328 0.012 0.000 1.046 125 H CA -0.226 55.836 56.048 0.023 0.000 1.470 125 H CB 0.714 30.488 29.762 0.019 0.000 1.483 125 H HN 0.572 nan 8.280 nan 0.000 0.548 126 A N 4.500 127.233 122.820 -0.145 0.000 2.306 126 A HA 0.133 4.449 4.320 -0.007 0.000 0.314 126 A C -0.179 177.163 177.584 -0.403 0.000 1.164 126 A CA -0.890 51.017 52.037 -0.217 0.000 0.822 126 A CB 0.589 19.546 19.000 -0.072 0.000 1.130 126 A HN 0.827 nan 8.150 nan 0.000 0.496 127 D N 2.109 122.332 120.400 -0.294 0.000 2.688 127 D HA 0.315 4.951 4.640 -0.007 0.000 0.228 127 D C 0.019 176.253 176.300 -0.109 0.000 1.116 127 D CA 0.507 54.371 54.000 -0.226 0.000 1.023 127 D CB -0.131 40.575 40.800 -0.155 0.000 1.100 127 D HN 0.437 nan 8.370 nan 0.000 0.487 128 V N -1.854 118.012 119.914 -0.080 0.000 2.876 128 V HA 0.560 4.676 4.120 -0.007 0.000 0.312 128 V C -0.457 175.636 176.094 -0.002 0.000 1.085 128 V CA -1.153 61.129 62.300 -0.030 0.000 0.945 128 V CB 2.299 34.110 31.823 -0.020 0.000 1.017 128 V HN 0.033 nan 8.190 nan 0.000 0.428 129 L N 2.718 123.940 121.223 -0.003 0.000 2.275 129 L HA 0.548 4.884 4.340 -0.007 0.000 0.288 129 L C 0.355 177.224 176.870 -0.001 0.000 1.046 129 L CA -0.232 54.609 54.840 0.001 0.000 0.805 129 L CB 1.661 43.717 42.059 -0.005 0.000 1.193 129 L HN 0.759 nan 8.230 nan 0.000 0.426 130 S N 4.909 120.609 115.700 -0.001 0.000 2.430 130 S HA 0.573 5.039 4.470 -0.007 0.000 0.289 130 S C -0.157 174.431 174.600 -0.019 0.000 1.143 130 S CA -0.534 57.662 58.200 -0.006 0.000 1.067 130 S CB 0.530 63.727 63.200 -0.004 0.000 0.964 130 S HN 0.341 nan 8.310 nan 0.000 0.485 131 L N 2.677 123.888 121.223 -0.020 0.000 2.334 131 L HA 0.862 5.198 4.340 -0.007 0.000 0.273 131 L C 0.544 177.393 176.870 -0.033 0.000 1.013 131 L CA -0.741 54.081 54.840 -0.029 0.000 0.816 131 L CB 1.985 44.029 42.059 -0.025 0.000 1.278 131 L HN 0.723 nan 8.230 nan 0.000 0.431 132 G N 1.202 109.973 108.800 -0.048 0.000 2.659 132 G HA2 0.571 4.527 3.960 -0.007 0.000 0.296 132 G HA3 0.571 4.527 3.960 -0.007 0.000 0.296 132 G C -1.885 172.979 174.900 -0.059 0.000 1.369 132 G CA -0.447 44.621 45.100 -0.053 0.000 0.937 132 G HN 0.469 nan 8.290 nan 0.000 0.485 133 K N 0.532 120.900 120.400 -0.053 0.000 2.507 133 K HA 0.485 4.801 4.320 -0.007 0.000 0.251 133 K C -0.653 175.917 176.600 -0.051 0.000 0.943 133 K CA -1.004 55.252 56.287 -0.052 0.000 0.794 133 K CB 1.834 34.311 32.500 -0.039 0.000 1.188 133 K HN 0.406 nan 8.250 nan 0.000 0.428 134 R N 4.406 124.872 120.500 -0.057 0.000 2.347 134 R HA 0.176 4.512 4.340 -0.007 0.000 0.304 134 R C 0.112 176.394 176.300 -0.031 0.000 1.072 134 R CA 0.286 56.358 56.100 -0.046 0.000 0.980 134 R CB 0.156 30.425 30.300 -0.052 0.000 0.986 134 R HN 0.789 nan 8.270 nan 0.000 0.448 135 L N 4.034 125.243 121.223 -0.024 0.000 2.500 135 L HA 0.362 4.697 4.340 -0.007 0.000 0.219 135 L C 0.289 177.154 176.870 -0.009 0.000 1.057 135 L CA 0.290 55.119 54.840 -0.017 0.000 0.854 135 L CB 0.213 42.261 42.059 -0.018 0.000 1.078 135 L HN 0.508 nan 8.230 nan 0.000 0.480 136 I N -0.172 120.394 120.570 -0.005 0.000 2.478 136 I HA 0.210 4.376 4.170 -0.007 0.000 0.287 136 I C -0.465 175.659 176.117 0.013 0.000 1.042 136 I CA -0.608 60.695 61.300 0.004 0.000 1.067 136 I CB 2.406 40.409 38.000 0.006 0.000 1.233 136 I HN -0.077 nan 8.210 nan 0.000 0.431 137 E N 4.473 124.684 120.200 0.018 0.000 2.338 137 E HA 0.181 4.527 4.350 -0.007 0.000 0.272 137 E C -1.045 175.579 176.600 0.041 0.000 1.029 137 E CA -0.238 56.181 56.400 0.031 0.000 0.872 137 E CB 1.224 30.939 29.700 0.026 0.000 1.015 137 E HN 0.349 nan 8.360 nan 0.000 0.417 138 D N 1.906 122.342 120.400 0.060 0.000 2.198 138 D HA 0.067 4.703 4.640 -0.007 0.000 0.245 138 D C 0.226 176.561 176.300 0.059 0.000 1.079 138 D CA -0.308 53.727 54.000 0.058 0.000 0.854 138 D CB 0.870 41.708 40.800 0.063 0.000 1.148 138 D HN 0.326 nan 8.370 nan 0.000 0.456 139 E N 1.460 121.688 120.200 0.047 0.000 2.366 139 E HA 0.192 4.538 4.350 -0.007 0.000 0.266 139 E C -0.323 176.301 176.600 0.041 0.000 1.051 139 E CA -0.351 56.074 56.400 0.042 0.000 0.884 139 E CB 1.473 31.194 29.700 0.036 0.000 1.006 139 E HN 0.331 nan 8.360 nan 0.000 0.417 140 E N 0.000 120.223 120.200 0.039 0.000 2.725 140 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 140 E CA 0.000 56.420 56.400 0.033 0.000 0.976 140 E CB 0.000 29.722 29.700 0.037 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440