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 3i9e_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MRHLKSGRKL NRHSSHRLAL YRNQAKSLLT HGRITTTVPK AKELRGFVDH DATA SEQUENCE LIHLAKRGDL HARRLVLRDL QDVKLVRKLF DEIAPRYRDR QGGYTRVLKL DATA SEQUENCE AERRRGDGAP LALVELVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.113 176.300 -0.312 0.000 1.140 1 M CA 0.000 54.997 55.300 -0.505 0.000 0.988 1 M CB 0.000 32.244 32.600 -0.594 0.000 1.302 2 R N -0.370 119.930 120.500 -0.333 0.000 2.242 2 R HA -0.021 4.319 4.340 -0.000 0.000 0.300 2 R C -0.553 175.714 176.300 -0.056 0.000 0.984 2 R CA -0.190 55.833 56.100 -0.128 0.000 0.572 2 R CB -1.284 28.968 30.300 -0.081 0.000 1.772 2 R HN 0.780 nan 8.270 nan 0.000 0.375 3 H N 1.069 120.137 119.070 -0.004 0.000 3.418 3 H HA 0.038 4.594 4.556 -0.000 0.000 0.247 3 H C 1.754 177.079 175.328 -0.005 0.000 1.409 3 H CA 0.427 56.472 56.048 -0.005 0.000 1.190 3 H CB 0.120 29.879 29.762 -0.004 0.000 1.958 3 H HN 0.034 nan 8.280 nan 0.000 1.028 4 L N 1.165 122.484 121.223 0.160 0.000 2.886 4 L HA -0.173 4.167 4.340 -0.000 0.000 0.248 4 L C 0.557 177.453 176.870 0.044 0.000 1.197 4 L CA 1.173 56.051 54.840 0.064 0.000 0.848 4 L CB -1.459 40.623 42.059 0.037 0.000 1.020 4 L HN 0.280 nan 8.230 nan 0.000 0.464 5 K N -0.313 120.115 120.400 0.046 0.000 2.258 5 K HA 0.249 4.569 4.320 -0.000 0.000 0.264 5 K C 0.248 176.858 176.600 0.017 0.000 1.007 5 K CA -0.074 56.228 56.287 0.024 0.000 0.941 5 K CB 0.874 33.384 32.500 0.017 0.000 0.966 5 K HN -0.067 nan 8.250 nan 0.000 0.480 6 S N 0.068 115.773 115.700 0.009 0.000 2.619 6 S HA 0.660 5.130 4.470 -0.000 0.000 0.280 6 S C -0.883 173.718 174.600 0.001 0.000 1.150 6 S CA -0.734 57.468 58.200 0.003 0.000 0.978 6 S CB 1.943 65.141 63.200 -0.003 0.000 1.041 6 S HN 0.865 nan 8.310 nan 0.000 0.485 7 G N 3.241 112.043 108.800 0.002 0.000 2.492 7 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.283 7 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.283 7 G C -0.765 174.145 174.900 0.017 0.000 1.274 7 G CA -1.245 43.860 45.100 0.008 0.000 1.215 7 G HN 0.642 nan 8.290 nan 0.000 0.598 8 R N 0.813 121.325 120.500 0.020 0.000 2.619 8 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 8 R C 0.329 176.640 176.300 0.020 0.000 0.990 8 R CA 0.361 56.473 56.100 0.020 0.000 1.092 8 R CB 0.779 31.093 30.300 0.025 0.000 0.935 8 R HN 0.433 nan 8.270 nan 0.000 0.415 9 K N 3.120 123.516 120.400 -0.007 0.000 2.265 9 K HA 0.226 4.546 4.320 -0.000 0.000 0.267 9 K C -0.488 176.080 176.600 -0.054 0.000 0.994 9 K CA -0.372 55.896 56.287 -0.031 0.000 0.860 9 K CB 0.778 33.263 32.500 -0.025 0.000 1.099 9 K HN 0.438 nan 8.250 nan 0.000 0.448 10 L N 4.983 126.144 121.223 -0.104 0.000 2.701 10 L HA 0.203 4.543 4.340 -0.000 0.000 0.237 10 L C -0.071 176.702 176.870 -0.162 0.000 1.204 10 L CA -0.538 54.228 54.840 -0.123 0.000 1.109 10 L CB 0.034 42.004 42.059 -0.149 0.000 1.409 10 L HN 0.762 nan 8.230 nan 0.000 0.428 11 N N 2.335 120.971 118.700 -0.108 0.000 2.685 11 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 11 N C -0.070 175.350 175.510 -0.151 0.000 1.020 11 N CA 1.168 54.161 53.050 -0.095 0.000 0.762 11 N CB -0.540 37.904 38.487 -0.072 0.000 0.958 11 N HN 0.595 nan 8.380 nan 0.000 0.539 12 R N -0.884 119.493 120.500 -0.205 0.000 2.740 12 R HA 0.320 4.660 4.340 -0.000 0.000 0.273 12 R C -0.051 176.132 176.300 -0.195 0.000 0.998 12 R CA -0.854 55.044 56.100 -0.336 0.000 0.900 12 R CB 1.387 31.280 30.300 -0.678 0.000 1.223 12 R HN 0.336 nan 8.270 nan 0.000 0.466 13 H N -1.019 118.026 119.070 -0.041 0.000 2.497 13 H HA 0.423 4.979 4.556 -0.000 0.000 0.348 13 H C 0.652 175.960 175.328 -0.034 0.000 1.335 13 H CA -0.514 55.519 56.048 -0.025 0.000 1.395 13 H CB 0.328 30.092 29.762 0.004 0.000 1.658 13 H HN 0.464 nan 8.280 nan 0.000 0.613 14 S N 0.490 116.332 115.700 0.237 0.000 2.521 14 S HA -0.346 4.124 4.470 -0.000 0.000 0.246 14 S C 2.229 176.901 174.600 0.120 0.000 1.059 14 S CA 2.314 60.592 58.200 0.130 0.000 1.302 14 S CB -1.346 61.917 63.200 0.106 0.000 1.216 14 S HN 0.862 nan 8.310 nan 0.000 0.421 15 S N 1.957 117.794 115.700 0.228 0.000 2.407 15 S HA -0.318 4.152 4.470 -0.000 0.000 0.235 15 S C 1.812 176.448 174.600 0.060 0.000 1.036 15 S CA 1.842 60.127 58.200 0.143 0.000 1.013 15 S CB -0.945 62.355 63.200 0.168 0.000 0.820 15 S HN 0.633 nan 8.310 nan 0.000 0.476 16 H N 2.593 121.528 119.070 -0.225 0.000 2.260 16 H HA 0.110 4.666 4.556 -0.000 0.000 0.304 16 H C 2.420 177.523 175.328 -0.374 0.000 1.059 16 H CA 2.148 57.952 56.048 -0.407 0.000 1.305 16 H CB -0.886 28.385 29.762 -0.817 0.000 1.388 16 H HN 0.472 nan 8.280 nan 0.000 0.496 17 R N 0.284 120.575 120.500 -0.349 0.000 2.140 17 R HA -0.143 4.197 4.340 -0.000 0.000 0.250 17 R C 2.440 178.321 176.300 -0.700 0.000 1.150 17 R CA 1.891 57.654 56.100 -0.562 0.000 0.966 17 R CB -0.481 29.559 30.300 -0.434 0.000 0.869 17 R HN 0.372 nan 8.270 nan 0.000 0.445 18 L N 0.283 121.280 121.223 -0.376 0.000 1.973 18 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 18 L C 2.251 178.975 176.870 -0.243 0.000 1.073 18 L CA 2.323 56.987 54.840 -0.292 0.000 0.746 18 L CB -1.557 40.441 42.059 -0.100 0.000 0.891 18 L HN 0.374 nan 8.230 nan 0.000 0.433 19 A N -0.059 122.690 122.820 -0.118 0.000 2.139 19 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 19 A C 2.153 179.697 177.584 -0.066 0.000 1.159 19 A CA 1.762 53.768 52.037 -0.051 0.000 0.662 19 A CB -0.746 18.240 19.000 -0.024 0.000 0.796 19 A HN 0.580 nan 8.150 nan 0.000 0.463 20 L N -1.132 119.993 121.223 -0.164 0.000 1.973 20 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 20 L C 2.273 179.073 176.870 -0.118 0.000 1.073 20 L CA 2.008 56.747 54.840 -0.169 0.000 0.746 20 L CB -1.270 40.567 42.059 -0.370 0.000 0.891 20 L HN 0.502 nan 8.230 nan 0.000 0.433 21 Y N 0.093 120.253 120.300 -0.232 0.000 2.069 21 Y HA -0.349 4.201 4.550 -0.000 0.000 0.278 21 Y C 2.717 178.554 175.900 -0.105 0.000 1.175 21 Y CA 1.453 59.331 58.100 -0.369 0.000 1.134 21 Y CB -0.404 37.429 38.460 -1.044 0.000 0.965 21 Y HN 0.222 nan 8.280 nan 0.000 0.498 22 R N 0.256 120.819 120.500 0.106 0.000 2.200 22 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 22 R C 1.524 177.958 176.300 0.224 0.000 1.127 22 R CA 1.648 57.957 56.100 0.348 0.000 0.989 22 R CB -0.455 29.986 30.300 0.234 0.000 0.869 22 R HN 0.595 nan 8.270 nan 0.000 0.459 23 N N -0.446 118.333 118.700 0.131 0.000 2.395 23 N HA -0.054 4.686 4.740 -0.000 0.000 0.175 23 N C 1.576 177.139 175.510 0.089 0.000 1.029 23 N CA 0.109 53.210 53.050 0.086 0.000 0.897 23 N CB 0.252 38.764 38.487 0.042 0.000 0.991 23 N HN 0.162 nan 8.380 nan 0.000 0.441 24 Q N 1.098 120.975 119.800 0.129 0.000 2.046 24 Q HA -0.043 4.296 4.340 -0.000 0.000 0.200 24 Q C 2.222 178.306 176.000 0.140 0.000 0.975 24 Q CA 1.075 56.951 55.803 0.121 0.000 0.836 24 Q CB -0.319 28.516 28.738 0.162 0.000 0.896 24 Q HN 0.336 nan 8.270 nan 0.000 0.428 25 A N 2.188 125.153 122.820 0.241 0.000 1.842 25 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 25 A C 2.102 179.753 177.584 0.112 0.000 1.206 25 A CA 2.030 54.190 52.037 0.206 0.000 0.630 25 A CB -0.666 18.511 19.000 0.296 0.000 0.839 25 A HN 0.292 nan 8.150 nan 0.000 0.447 26 K N -0.239 120.226 120.400 0.108 0.000 2.107 26 K HA -0.195 4.125 4.320 -0.000 0.000 0.211 26 K C 2.441 179.053 176.600 0.020 0.000 1.049 26 K CA 1.808 58.132 56.287 0.062 0.000 0.927 26 K CB -0.354 32.179 32.500 0.056 0.000 0.714 26 K HN 0.478 nan 8.250 nan 0.000 0.452 27 S N 1.336 117.023 115.700 -0.021 0.000 2.349 27 S HA -0.116 4.354 4.470 -0.000 0.000 0.216 27 S C 1.733 176.284 174.600 -0.082 0.000 1.033 27 S CA 0.839 58.948 58.200 -0.151 0.000 1.021 27 S CB -0.409 62.704 63.200 -0.145 0.000 0.968 27 S HN 0.248 nan 8.310 nan 0.000 0.426 28 L N 1.075 122.299 121.223 0.001 0.000 2.103 28 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 28 L C 0.905 177.827 176.870 0.087 0.000 1.080 28 L CA 1.788 56.660 54.840 0.052 0.000 0.764 28 L CB -0.917 41.181 42.059 0.065 0.000 0.890 28 L HN 0.279 nan 8.230 nan 0.000 0.435 29 L N -0.616 120.658 121.223 0.085 0.000 2.805 29 L HA 0.120 4.460 4.340 -0.000 0.000 0.237 29 L C 1.312 178.257 176.870 0.125 0.000 1.252 29 L CA 0.478 55.380 54.840 0.102 0.000 1.064 29 L CB -0.289 41.821 42.059 0.085 0.000 1.361 29 L HN 0.103 nan 8.230 nan 0.000 0.474 30 T N -3.585 111.079 114.554 0.184 0.000 3.154 30 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 30 T C 1.044 175.989 174.700 0.408 0.000 0.899 30 T CA 0.092 62.364 62.100 0.286 0.000 0.908 30 T CB 0.269 69.340 68.868 0.339 0.000 1.260 30 T HN 0.162 nan 8.240 nan 0.000 0.521 31 H N 0.231 119.327 119.070 0.043 0.000 2.893 31 H HA 0.489 5.045 4.556 -0.000 0.000 0.270 31 H C 1.914 177.268 175.328 0.043 0.000 1.095 31 H CA 0.045 56.116 56.048 0.039 0.000 1.186 31 H CB 0.128 29.912 29.762 0.037 0.000 1.562 31 H HN 0.404 nan 8.280 nan 0.000 0.536 32 G N 1.019 109.924 108.800 0.174 0.000 2.413 32 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.259 32 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.259 32 G C 0.785 175.751 174.900 0.109 0.000 1.003 32 G CA 0.899 46.073 45.100 0.124 0.000 0.629 32 G HN 0.544 nan 8.290 nan 0.000 0.548 33 R N -0.069 120.502 120.500 0.118 0.000 2.533 33 R HA 0.637 4.977 4.340 -0.000 0.000 0.288 33 R C -1.306 175.047 176.300 0.089 0.000 1.039 33 R CA -0.878 55.277 56.100 0.091 0.000 0.909 33 R CB 0.896 31.242 30.300 0.077 0.000 1.195 33 R HN 0.111 nan 8.270 nan 0.000 0.438 34 I N 2.324 122.931 120.570 0.062 0.000 2.828 34 I HA 0.381 4.551 4.170 -0.000 0.000 0.302 34 I C -0.296 175.844 176.117 0.039 0.000 1.101 34 I CA -0.761 60.566 61.300 0.045 0.000 1.031 34 I CB 2.434 40.451 38.000 0.027 0.000 1.231 34 I HN 0.584 nan 8.210 nan 0.000 0.427 35 T N 3.316 117.889 114.554 0.033 0.000 2.786 35 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 35 T C 0.133 174.846 174.700 0.022 0.000 0.992 35 T CA -0.465 61.652 62.100 0.028 0.000 0.954 35 T CB 1.664 70.548 68.868 0.027 0.000 0.934 35 T HN 0.888 nan 8.240 nan 0.000 0.440 36 T N -0.573 113.994 114.554 0.020 0.000 2.618 36 T HA 0.573 4.923 4.350 -0.000 0.000 0.293 36 T C -0.271 174.437 174.700 0.013 0.000 1.093 36 T CA -0.845 61.265 62.100 0.017 0.000 1.061 36 T CB 0.691 69.571 68.868 0.020 0.000 1.498 36 T HN 0.373 nan 8.240 nan 0.000 0.494 37 T N 1.408 115.968 114.554 0.010 0.000 2.919 37 T HA 0.288 4.638 4.350 -0.000 0.000 0.302 37 T C 1.819 176.524 174.700 0.008 0.000 1.031 37 T CA -0.442 61.662 62.100 0.006 0.000 1.127 37 T CB 0.964 69.833 68.868 0.001 0.000 0.952 37 T HN 0.526 nan 8.240 nan 0.000 0.540 38 V N 4.455 124.373 119.914 0.006 0.000 2.277 38 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 38 V C -0.507 175.589 176.094 0.005 0.000 1.067 38 V CA 2.013 64.316 62.300 0.005 0.000 1.047 38 V CB -1.480 30.345 31.823 0.003 0.000 0.649 38 V HN 0.773 nan 8.190 nan 0.000 0.447 39 P HA -0.105 nan 4.420 nan 0.000 0.215 39 P C 1.648 178.957 177.300 0.015 0.000 1.157 39 P CA 1.176 64.278 63.100 0.005 0.000 0.859 39 P CB -0.116 31.584 31.700 0.002 0.000 0.786 40 K N -0.604 119.808 120.400 0.020 0.000 2.286 40 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 40 K C 1.831 178.458 176.600 0.045 0.000 1.045 40 K CA 1.483 57.797 56.287 0.045 0.000 0.935 40 K CB -0.433 32.086 32.500 0.032 0.000 0.737 40 K HN 0.119 nan 8.250 nan 0.000 0.460 41 A N 1.264 124.096 122.820 0.021 0.000 1.887 41 A HA -0.040 4.280 4.320 -0.000 0.000 0.210 41 A C 1.719 179.297 177.584 -0.010 0.000 1.221 41 A CA 0.556 52.599 52.037 0.011 0.000 0.635 41 A CB -0.136 18.872 19.000 0.013 0.000 0.881 41 A HN 0.102 nan 8.150 nan 0.000 0.456 42 K N -0.405 119.989 120.400 -0.011 0.000 2.374 42 K HA -0.230 4.090 4.320 -0.000 0.000 0.202 42 K C 1.638 178.210 176.600 -0.046 0.000 1.044 42 K CA 1.677 57.950 56.287 -0.023 0.000 0.933 42 K CB -0.007 32.483 32.500 -0.016 0.000 0.745 42 K HN 0.500 nan 8.250 nan 0.000 0.474 43 E N 0.478 120.641 120.200 -0.062 0.000 2.132 43 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 43 E C 1.654 178.131 176.600 -0.206 0.000 0.951 43 E CA 0.021 56.336 56.400 -0.142 0.000 0.843 43 E CB 0.024 29.636 29.700 -0.147 0.000 0.807 43 E HN 0.060 nan 8.360 nan 0.000 0.467 44 L N 0.886 122.022 121.223 -0.145 0.000 2.103 44 L HA -0.337 4.003 4.340 -0.000 0.000 0.215 44 L C 1.965 178.817 176.870 -0.029 0.000 1.080 44 L CA 1.600 56.392 54.840 -0.079 0.000 0.764 44 L CB -0.217 41.851 42.059 0.015 0.000 0.890 44 L HN 0.165 nan 8.230 nan 0.000 0.435 45 R N -0.554 119.918 120.500 -0.047 0.000 2.196 45 R HA -0.223 4.117 4.340 -0.000 0.000 0.227 45 R C 2.205 178.468 176.300 -0.061 0.000 1.108 45 R CA 1.808 57.877 56.100 -0.052 0.000 0.884 45 R CB -1.479 28.783 30.300 -0.063 0.000 0.839 45 R HN 0.463 nan 8.270 nan 0.000 0.431 46 G N 0.260 109.015 108.800 -0.075 0.000 2.503 46 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 46 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 46 G C 1.299 176.198 174.900 -0.000 0.000 1.131 46 G CA 0.987 46.047 45.100 -0.066 0.000 0.756 46 G HN 0.284 nan 8.290 nan 0.000 0.572 47 F N 1.169 121.022 119.950 -0.162 0.000 2.146 47 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 47 F C 2.612 178.405 175.800 -0.012 0.000 1.096 47 F CA 1.277 59.206 58.000 -0.118 0.000 1.275 47 F CB -0.242 38.623 39.000 -0.226 0.000 1.008 47 F HN 0.032 nan 8.300 nan 0.000 0.480 48 V N 0.083 119.956 119.914 -0.069 0.000 2.302 48 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 48 V C 2.031 178.068 176.094 -0.095 0.000 1.036 48 V CA 1.901 64.129 62.300 -0.120 0.000 1.020 48 V CB -0.884 30.927 31.823 -0.020 0.000 0.657 48 V HN 0.115 nan 8.190 nan 0.000 0.453 49 D N -0.340 120.001 120.400 -0.099 0.000 2.154 49 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 49 D C 2.058 178.297 176.300 -0.101 0.000 1.003 49 D CA 2.232 56.123 54.000 -0.181 0.000 0.849 49 D CB -0.374 40.239 40.800 -0.312 0.000 0.942 49 D HN 0.639 nan 8.370 nan 0.000 0.446 50 H N 0.016 118.994 119.070 -0.153 0.000 2.289 50 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 50 H C 2.088 177.388 175.328 -0.047 0.000 1.091 50 H CA 1.284 57.276 56.048 -0.094 0.000 1.274 50 H CB -0.403 29.291 29.762 -0.113 0.000 1.364 50 H HN 0.050 nan 8.280 nan 0.000 0.490 51 L N 0.090 121.233 121.223 -0.134 0.000 2.043 51 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 51 L C 2.577 179.422 176.870 -0.041 0.000 1.075 51 L CA 1.784 56.541 54.840 -0.139 0.000 0.752 51 L CB -0.842 41.105 42.059 -0.188 0.000 0.891 51 L HN 0.457 nan 8.230 nan 0.000 0.432 52 I N -1.324 119.255 120.570 0.016 0.000 2.233 52 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 52 I C 2.549 178.737 176.117 0.118 0.000 1.093 52 I CA 1.069 62.431 61.300 0.103 0.000 1.380 52 I CB -0.377 37.748 38.000 0.207 0.000 1.067 52 I HN 0.285 nan 8.210 nan 0.000 0.413 53 H N 0.798 119.936 119.070 0.115 0.000 2.387 53 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 53 H C 1.881 177.156 175.328 -0.088 0.000 1.099 53 H CA 1.523 57.645 56.048 0.123 0.000 1.315 53 H CB 0.024 29.814 29.762 0.047 0.000 1.380 53 H HN 0.121 nan 8.280 nan 0.000 0.513 54 L N -0.025 121.120 121.223 -0.130 0.000 2.362 54 L HA 0.023 4.363 4.340 -0.000 0.000 0.219 54 L C 2.192 178.950 176.870 -0.186 0.000 1.134 54 L CA 1.466 56.203 54.840 -0.172 0.000 0.807 54 L CB -0.808 41.117 42.059 -0.224 0.000 0.927 54 L HN 0.408 nan 8.230 nan 0.000 0.447 55 A N -1.046 121.627 122.820 -0.245 0.000 1.903 55 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 55 A C 2.254 179.403 177.584 -0.724 0.000 1.185 55 A CA 1.169 52.799 52.037 -0.678 0.000 0.628 55 A CB -0.235 18.585 19.000 -0.300 0.000 0.830 55 A HN 0.387 nan 8.150 nan 0.000 0.446 56 K N -0.207 119.934 120.400 -0.431 0.000 1.969 56 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 56 K C 2.298 178.685 176.600 -0.356 0.000 1.048 56 K CA 1.532 57.597 56.287 -0.369 0.000 0.948 56 K CB -0.305 31.982 32.500 -0.356 0.000 0.726 56 K HN 0.335 nan 8.250 nan 0.000 0.442 57 R N 1.914 122.206 120.500 -0.346 0.000 2.226 57 R HA -0.116 4.224 4.340 -0.000 0.000 0.246 57 R C 0.192 176.367 176.300 -0.209 0.000 1.161 57 R CA 1.459 57.422 56.100 -0.229 0.000 0.997 57 R CB -1.363 28.827 30.300 -0.183 0.000 0.870 57 R HN 0.349 nan 8.270 nan 0.000 0.465 58 G N 2.557 111.135 108.800 -0.369 0.000 2.844 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.338 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.338 58 G C -0.393 174.450 174.900 -0.094 0.000 0.196 58 G CA 1.026 45.846 45.100 -0.467 0.000 1.215 58 G HN 0.795 nan 8.290 nan 0.000 0.383 59 D N 1.264 121.717 120.400 0.089 0.000 2.723 59 D HA 0.488 5.128 4.640 -0.000 0.000 0.205 59 D C 1.505 177.928 176.300 0.205 0.000 1.295 59 D CA -0.575 53.498 54.000 0.122 0.000 1.112 59 D CB 0.086 40.936 40.800 0.083 0.000 1.193 59 D HN 0.218 nan 8.370 nan 0.000 0.610 60 L N -1.052 120.264 121.223 0.156 0.000 2.185 60 L HA 0.149 4.489 4.340 -0.000 0.000 0.198 60 L C 2.113 179.086 176.870 0.172 0.000 1.079 60 L CA 1.469 56.394 54.840 0.141 0.000 0.780 60 L CB -1.209 40.911 42.059 0.102 0.000 0.955 60 L HN 0.604 nan 8.230 nan 0.000 0.462 61 H N -0.467 118.643 119.070 0.067 0.000 2.390 61 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 61 H C 1.832 177.211 175.328 0.085 0.000 1.106 61 H CA 1.308 57.392 56.048 0.061 0.000 1.297 61 H CB 0.425 30.218 29.762 0.052 0.000 1.375 61 H HN 0.530 nan 8.280 nan 0.000 0.509 62 A N 0.922 123.822 122.820 0.133 0.000 1.897 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 62 A C 2.453 180.166 177.584 0.214 0.000 1.181 62 A CA 1.075 53.190 52.037 0.130 0.000 0.620 62 A CB -0.538 18.564 19.000 0.169 0.000 0.821 62 A HN 0.366 nan 8.150 nan 0.000 0.443 63 R N -0.358 120.276 120.500 0.223 0.000 2.103 63 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 63 R C 2.460 178.665 176.300 -0.159 0.000 1.142 63 R CA 1.887 57.881 56.100 -0.176 0.000 0.960 63 R CB -0.184 30.020 30.300 -0.161 0.000 0.858 63 R HN 0.561 nan 8.270 nan 0.000 0.439 64 R N -0.308 120.156 120.500 -0.060 0.000 2.055 64 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 64 R C 2.256 178.516 176.300 -0.066 0.000 1.143 64 R CA 1.008 57.075 56.100 -0.056 0.000 0.945 64 R CB -0.514 29.783 30.300 -0.005 0.000 0.841 64 R HN 0.100 nan 8.270 nan 0.000 0.429 65 L N 0.669 121.825 121.223 -0.112 0.000 2.263 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 65 L C 2.185 179.041 176.870 -0.024 0.000 1.111 65 L CA 1.318 56.103 54.840 -0.091 0.000 0.773 65 L CB -0.419 41.548 42.059 -0.153 0.000 0.906 65 L HN 0.034 nan 8.230 nan 0.000 0.439 66 V N -1.660 118.237 119.914 -0.029 0.000 2.599 66 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 66 V C 2.166 178.235 176.094 -0.043 0.000 1.046 66 V CA 0.585 62.872 62.300 -0.021 0.000 1.065 66 V CB 0.045 31.874 31.823 0.011 0.000 0.703 66 V HN 0.255 nan 8.190 nan 0.000 0.464 67 L N 0.493 121.672 121.223 -0.073 0.000 2.079 67 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 67 L C 2.494 179.357 176.870 -0.013 0.000 1.081 67 L CA 1.871 56.673 54.840 -0.064 0.000 0.752 67 L CB -1.035 40.976 42.059 -0.080 0.000 0.896 67 L HN 0.258 nan 8.230 nan 0.000 0.433 68 R N -0.613 119.888 120.500 0.002 0.000 2.185 68 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 68 R C 1.212 177.552 176.300 0.067 0.000 1.159 68 R CA 1.553 57.673 56.100 0.033 0.000 0.988 68 R CB -0.240 30.084 30.300 0.040 0.000 0.871 68 R HN 0.438 nan 8.270 nan 0.000 0.458 69 D N -1.070 119.374 120.400 0.073 0.000 2.389 69 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 69 D C 1.326 177.698 176.300 0.120 0.000 1.055 69 D CA 0.542 54.627 54.000 0.141 0.000 0.856 69 D CB 0.550 41.442 40.800 0.153 0.000 0.957 69 D HN 0.170 nan 8.370 nan 0.000 0.509 70 L N -0.892 120.364 121.223 0.055 0.000 2.717 70 L HA 0.139 4.479 4.340 -0.000 0.000 0.239 70 L C 0.919 177.807 176.870 0.029 0.000 1.086 70 L CA 0.024 54.891 54.840 0.046 0.000 0.897 70 L CB 0.424 42.492 42.059 0.015 0.000 1.214 70 L HN -0.211 nan 8.230 nan 0.000 0.508 71 Q N 0.156 119.966 119.800 0.017 0.000 2.087 71 Q HA -0.286 4.054 4.340 -0.000 0.000 0.153 71 Q C 0.278 176.276 176.000 -0.003 0.000 0.706 71 Q CA 1.921 57.729 55.803 0.009 0.000 1.467 71 Q CB -1.152 27.599 28.738 0.021 0.000 1.557 71 Q HN 0.440 nan 8.270 nan 0.000 0.862 72 D N -0.570 119.828 120.400 -0.003 0.000 2.347 72 D HA 0.270 4.910 4.640 -0.000 0.000 0.235 72 D C 1.071 177.355 176.300 -0.027 0.000 1.149 72 D CA 0.190 54.186 54.000 -0.007 0.000 0.850 72 D CB 0.933 41.737 40.800 0.007 0.000 1.061 72 D HN -0.011 nan 8.370 nan 0.000 0.487 73 V N 4.658 124.553 119.914 -0.032 0.000 2.231 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 73 V C 1.371 177.437 176.094 -0.047 0.000 1.054 73 V CA 1.598 63.868 62.300 -0.050 0.000 1.015 73 V CB -0.474 31.326 31.823 -0.037 0.000 0.638 73 V HN 0.581 nan 8.190 nan 0.000 0.444 74 K N 0.031 120.417 120.400 -0.023 0.000 2.234 74 K HA 0.131 4.451 4.320 -0.000 0.000 0.251 74 K C 0.920 177.516 176.600 -0.007 0.000 1.011 74 K CA 0.290 56.570 56.287 -0.011 0.000 0.889 74 K CB 0.374 32.876 32.500 0.002 0.000 1.011 74 K HN 0.149 nan 8.250 nan 0.000 0.505 75 L N -0.383 120.845 121.223 0.008 0.000 3.153 75 L HA -0.314 4.026 4.340 -0.000 0.000 0.369 75 L C 1.379 178.253 176.870 0.007 0.000 3.110 75 L CA 2.245 57.098 54.840 0.022 0.000 2.423 75 L CB -1.899 40.178 42.059 0.029 0.000 2.474 75 L HN 0.544 nan 8.230 nan 0.000 0.797 76 V N 1.324 121.215 119.914 -0.039 0.000 2.594 76 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 76 V C 2.829 178.832 176.094 -0.152 0.000 1.069 76 V CA 2.595 64.826 62.300 -0.115 0.000 1.082 76 V CB -0.477 31.242 31.823 -0.173 0.000 0.680 76 V HN 0.532 nan 8.190 nan 0.000 0.469 77 R N -0.035 120.416 120.500 -0.081 0.000 2.051 77 R HA -0.117 4.223 4.340 -0.000 0.000 0.225 77 R C 2.453 178.777 176.300 0.040 0.000 1.155 77 R CA 1.637 57.714 56.100 -0.039 0.000 0.945 77 R CB -0.390 29.895 30.300 -0.025 0.000 0.840 77 R HN 0.422 nan 8.270 nan 0.000 0.432 78 K N 1.028 121.450 120.400 0.036 0.000 2.362 78 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 78 K C 1.945 178.598 176.600 0.088 0.000 1.045 78 K CA 1.140 57.459 56.287 0.055 0.000 0.936 78 K CB -0.087 32.440 32.500 0.044 0.000 0.747 78 K HN 0.253 nan 8.250 nan 0.000 0.467 79 L N -0.464 120.832 121.223 0.122 0.000 2.168 79 L HA 0.045 4.385 4.340 -0.000 0.000 0.203 79 L C 1.916 178.953 176.870 0.278 0.000 1.078 79 L CA 0.711 55.661 54.840 0.183 0.000 0.780 79 L CB -0.107 42.068 42.059 0.192 0.000 0.939 79 L HN 0.133 nan 8.230 nan 0.000 0.451 80 F N 0.214 120.164 119.950 -0.001 0.000 2.259 80 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 80 F C 1.540 177.331 175.800 -0.015 0.000 1.088 80 F CA 0.611 58.605 58.000 -0.011 0.000 1.358 80 F CB 0.190 39.182 39.000 -0.014 0.000 1.040 80 F HN 0.244 nan 8.300 nan 0.000 0.505 81 D N -0.988 119.513 120.400 0.169 0.000 2.367 81 D HA -0.009 4.631 4.640 -0.000 0.000 0.207 81 D C 1.064 177.382 176.300 0.031 0.000 1.034 81 D CA 0.610 54.655 54.000 0.076 0.000 0.861 81 D CB 0.085 40.925 40.800 0.067 0.000 0.943 81 D HN 0.381 nan 8.370 nan 0.000 0.515 82 E N -0.773 119.448 120.200 0.034 0.000 2.603 82 E HA 0.137 4.487 4.350 -0.000 0.000 0.218 82 E C 1.160 177.752 176.600 -0.013 0.000 0.878 82 E CA -0.091 56.309 56.400 0.001 0.000 1.348 82 E CB 1.079 30.785 29.700 0.009 0.000 1.318 82 E HN 0.014 nan 8.360 nan 0.000 0.673 83 I N 1.422 122.010 120.570 0.029 0.000 2.685 83 I HA 0.097 4.267 4.170 -0.000 0.000 0.251 83 I C 2.591 178.737 176.117 0.048 0.000 1.102 83 I CA 0.979 62.312 61.300 0.055 0.000 1.442 83 I CB -1.217 36.870 38.000 0.145 0.000 1.194 83 I HN 0.009 nan 8.210 nan 0.000 0.448 84 A N 2.200 125.044 122.820 0.040 0.000 1.884 84 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 84 A C 0.105 177.640 177.584 -0.082 0.000 1.197 84 A CA 2.171 54.190 52.037 -0.030 0.000 0.637 84 A CB -2.194 16.704 19.000 -0.170 0.000 0.827 84 A HN 0.246 nan 8.150 nan 0.000 0.450 85 P HA -0.236 nan 4.420 nan 0.000 0.206 85 P C 1.153 178.333 177.300 -0.200 0.000 1.142 85 P CA 1.841 64.862 63.100 -0.132 0.000 0.946 85 P CB -0.298 31.338 31.700 -0.107 0.000 0.777 86 R N -2.319 118.003 120.500 -0.298 0.000 2.343 86 R HA -0.219 4.121 4.340 -0.000 0.000 0.264 86 R C 1.343 177.278 176.300 -0.609 0.000 1.212 86 R CA 1.541 57.349 56.100 -0.487 0.000 1.037 86 R CB -0.837 29.043 30.300 -0.700 0.000 0.874 86 R HN 0.441 nan 8.270 nan 0.000 0.489 87 Y N -1.701 118.483 120.300 -0.193 0.000 2.500 87 Y HA 0.220 4.770 4.550 -0.000 0.000 0.246 87 Y C 1.798 177.527 175.900 -0.286 0.000 1.146 87 Y CA -0.784 57.139 58.100 -0.294 0.000 1.230 87 Y CB 0.060 38.200 38.460 -0.533 0.000 1.214 87 Y HN -0.142 nan 8.280 nan 0.000 0.526 88 R N 1.117 121.552 120.500 -0.107 0.000 2.185 88 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 88 R C -0.195 176.065 176.300 -0.068 0.000 1.159 88 R CA 1.793 57.830 56.100 -0.105 0.000 0.988 88 R CB -0.179 30.061 30.300 -0.101 0.000 0.871 88 R HN 0.310 nan 8.270 nan 0.000 0.458 89 D N -0.195 120.176 120.400 -0.049 0.000 2.559 89 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 89 D C -0.345 175.961 176.300 0.010 0.000 1.226 89 D CA -0.038 53.950 54.000 -0.019 0.000 0.830 89 D CB 0.318 41.105 40.800 -0.021 0.000 1.028 89 D HN 0.106 nan 8.370 nan 0.000 0.492 90 R N 2.050 122.558 120.500 0.013 0.000 2.476 90 R HA 0.121 4.461 4.340 -0.000 0.000 0.305 90 R C -0.801 175.578 176.300 0.130 0.000 0.965 90 R CA -0.615 55.527 56.100 0.069 0.000 0.867 90 R CB 1.063 31.426 30.300 0.106 0.000 1.176 90 R HN -0.153 nan 8.270 nan 0.000 0.447 91 Q N 3.758 123.672 119.800 0.189 0.000 2.400 91 Q HA 0.483 4.823 4.340 -0.000 0.000 0.255 91 Q C -0.236 175.921 176.000 0.262 0.000 1.008 91 Q CA -0.124 55.839 55.803 0.266 0.000 0.841 91 Q CB 1.626 30.455 28.738 0.153 0.000 1.220 91 Q HN 0.841 nan 8.270 nan 0.000 0.474 92 G N 1.343 110.372 108.800 0.381 0.000 2.662 92 G HA2 0.239 4.199 3.960 -0.000 0.000 0.686 92 G HA3 0.239 4.199 3.960 -0.000 0.000 0.686 92 G C 0.336 175.237 174.900 0.002 0.000 1.271 92 G CA 0.042 45.132 45.100 -0.018 0.000 0.816 92 G HN 1.660 nan 8.290 nan 0.000 0.608 93 G N -0.428 108.260 108.800 -0.187 0.000 2.357 93 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.282 93 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.282 93 G C 0.715 175.636 174.900 0.035 0.000 0.910 93 G CA 1.220 46.264 45.100 -0.093 0.000 1.267 93 G HN 1.520 nan 8.290 nan 0.000 0.476 94 Y N -0.539 119.632 120.300 -0.215 0.000 2.502 94 Y HA 0.263 4.813 4.550 -0.000 0.000 0.295 94 Y C 1.657 177.371 175.900 -0.311 0.000 1.193 94 Y CA 0.167 57.986 58.100 -0.468 0.000 1.295 94 Y CB 0.604 38.635 38.460 -0.715 0.000 1.059 94 Y HN 0.357 nan 8.280 nan 0.000 0.514 95 T N 0.876 115.407 114.554 -0.037 0.000 2.912 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.299 95 T C -1.093 173.609 174.700 0.004 0.000 1.052 95 T CA -0.711 61.382 62.100 -0.013 0.000 0.996 95 T CB 1.975 70.823 68.868 -0.033 0.000 1.070 95 T HN 0.132 nan 8.240 nan 0.000 0.465 96 R N 2.359 122.874 120.500 0.026 0.000 2.778 96 R HA 0.836 5.176 4.340 -0.000 0.000 0.277 96 R C -1.756 174.556 176.300 0.020 0.000 0.977 96 R CA -0.627 55.488 56.100 0.025 0.000 0.950 96 R CB 1.496 31.820 30.300 0.041 0.000 1.165 96 R HN 0.442 nan 8.270 nan 0.000 0.474 97 V N 5.172 125.094 119.914 0.014 0.000 2.488 97 V HA 0.384 4.504 4.120 -0.000 0.000 0.293 97 V C -0.680 175.421 176.094 0.013 0.000 1.027 97 V CA -0.699 61.608 62.300 0.013 0.000 0.862 97 V CB 1.637 33.462 31.823 0.004 0.000 1.008 97 V HN 0.599 nan 8.190 nan 0.000 0.428 98 L N 4.463 125.696 121.223 0.017 0.000 2.343 98 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 98 L C 0.138 177.017 176.870 0.014 0.000 0.996 98 L CA -0.731 54.119 54.840 0.016 0.000 0.831 98 L CB 2.086 44.156 42.059 0.019 0.000 1.232 98 L HN 0.564 nan 8.230 nan 0.000 0.413 99 K N 2.775 123.181 120.400 0.011 0.000 2.436 99 K HA 0.264 4.585 4.320 -0.000 0.000 0.275 99 K C -0.509 176.098 176.600 0.011 0.000 0.999 99 K CA -0.343 55.950 56.287 0.010 0.000 0.980 99 K CB 0.705 33.209 32.500 0.007 0.000 0.919 99 K HN 0.253 nan 8.250 nan 0.000 0.484 100 L N 1.623 122.852 121.223 0.011 0.000 2.375 100 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 100 L C 0.905 177.780 176.870 0.009 0.000 1.058 100 L CA 0.184 55.030 54.840 0.011 0.000 0.803 100 L CB 1.254 43.320 42.059 0.012 0.000 1.212 100 L HN 0.831 nan 8.230 nan 0.000 0.451 101 A N 1.629 124.455 122.820 0.009 0.000 2.345 101 A HA 0.237 4.557 4.320 -0.000 0.000 0.225 101 A C 0.384 177.972 177.584 0.007 0.000 1.243 101 A CA -0.041 52.000 52.037 0.007 0.000 0.875 101 A CB -0.094 18.910 19.000 0.007 0.000 0.929 101 A HN 0.757 nan 8.150 nan 0.000 0.502 102 E N -0.107 120.098 120.200 0.007 0.000 2.288 102 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 102 E C -0.958 175.646 176.600 0.007 0.000 0.885 102 E CA -0.876 55.529 56.400 0.007 0.000 0.767 102 E CB 1.683 31.388 29.700 0.008 0.000 1.220 102 E HN 0.279 nan 8.360 nan 0.000 0.427 103 R N 1.675 122.179 120.500 0.006 0.000 2.445 103 R HA 0.396 4.736 4.340 -0.000 0.000 0.308 103 R C -0.356 175.948 176.300 0.005 0.000 0.961 103 R CA -1.110 54.993 56.100 0.005 0.000 0.862 103 R CB 1.497 31.799 30.300 0.004 0.000 1.144 103 R HN 0.300 nan 8.270 nan 0.000 0.447 104 R N 2.307 122.810 120.500 0.005 0.000 2.500 104 R HA -0.126 4.214 4.340 -0.000 0.000 0.281 104 R C 0.324 176.627 176.300 0.004 0.000 0.953 104 R CA 0.640 56.743 56.100 0.005 0.000 1.108 104 R CB 0.224 30.527 30.300 0.005 0.000 0.901 104 R HN 0.583 nan 8.270 nan 0.000 0.410 105 R N 2.604 123.107 120.500 0.005 0.000 2.583 105 R HA 0.340 4.680 4.340 -0.000 0.000 0.268 105 R C 0.374 176.676 176.300 0.003 0.000 1.101 105 R CA 0.181 56.283 56.100 0.004 0.000 1.180 105 R CB 0.476 30.778 30.300 0.004 0.000 1.128 105 R HN 0.624 nan 8.270 nan 0.000 0.568 106 G N 0.728 109.530 108.800 0.003 0.000 2.379 106 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.297 106 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.297 106 G C 0.188 175.090 174.900 0.002 0.000 1.004 106 G CA 1.046 46.147 45.100 0.002 0.000 0.921 106 G HN 0.942 nan 8.290 nan 0.000 0.511 107 D N -2.362 118.039 120.400 0.001 0.000 1.671 107 D HA 0.100 4.740 4.640 -0.000 0.000 0.578 107 D C 1.570 177.870 176.300 0.000 0.000 1.050 107 D CA 1.608 55.608 54.000 0.001 0.000 1.185 107 D CB -0.848 39.953 40.800 0.001 0.000 2.086 107 D HN 1.481 nan 8.370 nan 0.000 0.429 108 G N 1.720 110.521 108.800 0.001 0.000 2.160 108 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 108 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 108 G C 0.436 175.336 174.900 0.001 0.000 1.022 108 G CA 0.848 45.949 45.100 0.001 0.000 0.741 108 G HN 0.937 nan 8.290 nan 0.000 0.508 109 A N 1.113 123.933 122.820 0.001 0.000 2.404 109 A HA 0.680 5.000 4.320 -0.000 0.000 0.273 109 A C -1.158 176.428 177.584 0.002 0.000 1.144 109 A CA -1.008 51.029 52.037 0.000 0.000 0.806 109 A CB 0.497 19.497 19.000 -0.001 0.000 1.080 109 A HN 0.284 nan 8.150 nan 0.000 0.509 110 P HA 0.179 nan 4.420 nan 0.000 0.271 110 P C -0.586 176.716 177.300 0.004 0.000 1.226 110 P CA 0.398 63.500 63.100 0.003 0.000 0.765 110 P CB 0.637 32.338 31.700 0.002 0.000 0.835 111 L N 2.783 124.009 121.223 0.006 0.000 2.400 111 L HA 0.802 5.142 4.340 -0.000 0.000 0.264 111 L C 0.711 177.587 176.870 0.010 0.000 1.061 111 L CA -0.696 54.149 54.840 0.009 0.000 0.799 111 L CB 1.462 43.527 42.059 0.010 0.000 1.240 111 L HN 0.445 nan 8.230 nan 0.000 0.461 112 A N 1.098 123.925 122.820 0.012 0.000 2.583 112 A HA 0.820 5.140 4.320 -0.000 0.000 0.289 112 A C -1.883 175.712 177.584 0.018 0.000 1.151 112 A CA -0.458 51.587 52.037 0.014 0.000 0.695 112 A CB 1.683 20.690 19.000 0.012 0.000 1.290 112 A HN 0.478 nan 8.150 nan 0.000 0.419 113 L N -0.271 120.964 121.223 0.020 0.000 2.354 113 L HA 0.815 5.155 4.340 -0.000 0.000 0.264 113 L C -1.395 175.492 176.870 0.028 0.000 1.008 113 L CA -0.602 54.254 54.840 0.026 0.000 0.819 113 L CB 2.354 44.430 42.059 0.027 0.000 1.339 113 L HN 0.513 nan 8.230 nan 0.000 0.420 114 V N 3.129 123.064 119.914 0.035 0.000 2.532 114 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 114 V C -1.072 175.052 176.094 0.050 0.000 1.036 114 V CA -0.509 61.814 62.300 0.038 0.000 0.876 114 V CB 1.754 33.598 31.823 0.035 0.000 1.012 114 V HN 0.838 nan 8.190 nan 0.000 0.432 115 E N 5.164 125.396 120.200 0.054 0.000 2.343 115 E HA 0.739 5.089 4.350 -0.000 0.000 0.270 115 E C -1.379 175.269 176.600 0.082 0.000 0.895 115 E CA -1.180 55.262 56.400 0.071 0.000 0.767 115 E CB 2.493 32.234 29.700 0.068 0.000 1.248 115 E HN 0.421 nan 8.360 nan 0.000 0.440 116 L N 2.410 123.700 121.223 0.112 0.000 2.369 116 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 116 L C 0.731 177.722 176.870 0.202 0.000 1.108 116 L CA -0.568 54.364 54.840 0.154 0.000 0.852 116 L CB 0.746 42.941 42.059 0.227 0.000 1.169 116 L HN 0.470 nan 8.230 nan 0.000 0.452 117 V N 3.846 123.869 119.914 0.181 0.000 3.840 117 V HA -0.030 4.090 4.120 -0.000 0.000 0.300 117 V C 0.512 176.776 176.094 0.284 0.000 1.124 117 V CA 0.779 63.196 62.300 0.196 0.000 1.229 117 V CB 1.061 32.983 31.823 0.165 0.000 1.114 117 V HN 1.082 nan 8.190 nan 0.000 0.491 118 E N 0.000 120.312 120.200 0.187 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.460 56.400 0.100 0.000 0.976 118 E CB 0.000 29.713 29.700 0.021 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440