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 3oh5_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.212 176.300 -0.147 0.000 0.893 2 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 2 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 3 H N 2.780 121.850 119.070 -0.001 0.000 2.708 3 H HA 0.685 5.241 4.556 -0.000 0.000 0.320 3 H C -0.687 174.641 175.328 -0.001 0.000 0.991 3 H CA -0.899 55.149 56.048 -0.000 0.000 1.243 3 H CB 1.413 31.175 29.762 0.000 0.000 1.446 3 H HN 0.645 nan 8.280 nan 0.000 0.502 4 L N 3.204 124.507 121.223 0.135 0.000 2.887 4 L HA -0.132 4.208 4.340 -0.000 0.000 0.557 4 L C -1.271 175.627 176.870 0.047 0.000 1.015 4 L CA -0.066 54.812 54.840 0.062 0.000 1.185 4 L CB -0.046 42.041 42.059 0.047 0.000 2.064 4 L HN 0.526 nan 8.230 nan 0.000 1.054 5 K N 1.909 122.330 120.400 0.036 0.000 2.644 5 K HA 0.388 4.708 4.320 -0.000 0.000 0.198 5 K C -0.334 176.275 176.600 0.014 0.000 1.113 5 K CA 0.505 56.806 56.287 0.024 0.000 1.073 5 K CB 1.202 33.718 32.500 0.027 0.000 0.811 5 K HN 0.653 nan 8.250 nan 0.000 0.508 6 S N -2.206 113.501 115.700 0.012 0.000 2.697 6 S HA 0.627 5.097 4.470 -0.000 0.000 0.289 6 S C 0.316 174.917 174.600 0.002 0.000 1.149 6 S CA -0.935 57.269 58.200 0.006 0.000 0.850 6 S CB 1.431 64.634 63.200 0.006 0.000 1.151 6 S HN 0.055 nan 8.310 nan 0.000 0.491 7 G N 1.514 110.313 108.800 -0.001 0.000 2.985 7 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 7 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 7 G C -0.099 174.799 174.900 -0.003 0.000 0.791 7 G CA -0.394 44.703 45.100 -0.005 0.000 1.934 7 G HN 0.688 nan 8.290 nan 0.000 0.563 8 R N -0.245 120.254 120.500 -0.002 0.000 0.993 8 R HA -0.142 4.198 4.340 -0.000 0.000 0.431 8 R C 0.425 176.732 176.300 0.012 0.000 1.365 8 R CA 0.471 56.570 56.100 -0.002 0.000 1.251 8 R CB -0.747 29.545 30.300 -0.014 0.000 3.538 8 R HN 0.923 nan 8.270 nan 0.000 0.512 9 K N 2.366 122.775 120.400 0.014 0.000 2.455 9 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 9 K C 0.025 176.652 176.600 0.045 0.000 0.972 9 K CA 0.163 56.464 56.287 0.022 0.000 0.938 9 K CB 0.346 32.857 32.500 0.019 0.000 0.931 9 K HN 0.466 nan 8.250 nan 0.000 0.507 10 L N 1.260 122.494 121.223 0.019 0.000 2.830 10 L HA 0.230 4.570 4.340 -0.000 0.000 0.259 10 L C -0.626 176.211 176.870 -0.054 0.000 0.943 10 L CA -0.750 54.090 54.840 0.001 0.000 0.997 10 L CB 1.409 43.473 42.059 0.008 0.000 1.427 10 L HN 0.757 nan 8.230 nan 0.000 0.456 11 N N 2.498 121.137 118.700 -0.102 0.000 2.495 11 N HA 0.572 5.312 4.740 -0.000 0.000 0.294 11 N C -0.185 175.188 175.510 -0.229 0.000 1.276 11 N CA -0.212 52.754 53.050 -0.140 0.000 0.973 11 N CB 1.091 39.493 38.487 -0.141 0.000 1.143 11 N HN 0.589 nan 8.380 nan 0.000 0.589 12 R N -1.722 118.623 120.500 -0.259 0.000 3.645 12 R HA -0.253 4.087 4.340 -0.000 0.000 0.571 12 R C -0.510 175.660 176.300 -0.216 0.000 0.241 12 R CA 0.926 56.804 56.100 -0.370 0.000 1.765 12 R CB -1.408 28.427 30.300 -0.775 0.000 0.977 12 R HN 0.887 nan 8.270 nan 0.000 0.578 13 H N -1.009 118.035 119.070 -0.043 0.000 2.499 13 H HA 0.448 5.004 4.556 -0.000 0.000 0.352 13 H C 1.180 176.503 175.328 -0.010 0.000 1.237 13 H CA -0.430 55.609 56.048 -0.014 0.000 1.343 13 H CB 0.875 30.644 29.762 0.012 0.000 1.578 13 H HN 0.628 nan 8.280 nan 0.000 0.577 14 S N 0.743 116.560 115.700 0.195 0.000 2.380 14 S HA -0.348 4.122 4.470 -0.000 0.000 0.229 14 S C 2.188 176.847 174.600 0.098 0.000 1.050 14 S CA 2.140 60.402 58.200 0.103 0.000 1.100 14 S CB -1.351 61.907 63.200 0.097 0.000 0.984 14 S HN 0.858 nan 8.310 nan 0.000 0.434 15 S N 1.999 117.850 115.700 0.251 0.000 2.356 15 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 15 S C 2.021 176.650 174.600 0.050 0.000 1.032 15 S CA 1.409 59.707 58.200 0.164 0.000 1.005 15 S CB -1.190 62.143 63.200 0.222 0.000 0.867 15 S HN 0.682 nan 8.310 nan 0.000 0.449 16 H N 2.441 121.359 119.070 -0.254 0.000 2.253 16 H HA -0.007 4.549 4.556 0.000 0.000 0.296 16 H C 2.448 177.559 175.328 -0.362 0.000 1.074 16 H CA 2.333 58.135 56.048 -0.410 0.000 1.263 16 H CB -0.813 28.462 29.762 -0.811 0.000 1.363 16 H HN 0.500 nan 8.280 nan 0.000 0.489 17 R N 0.088 120.420 120.500 -0.280 0.000 2.133 17 R HA -0.142 4.198 4.340 -0.000 0.000 0.247 17 R C 2.739 178.690 176.300 -0.582 0.000 1.151 17 R CA 1.579 57.380 56.100 -0.497 0.000 0.971 17 R CB -0.411 29.636 30.300 -0.422 0.000 0.866 17 R HN 0.381 nan 8.270 nan 0.000 0.447 18 L N -0.080 120.987 121.223 -0.260 0.000 1.973 18 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 18 L C 2.490 179.275 176.870 -0.141 0.000 1.073 18 L CA 1.514 56.264 54.840 -0.151 0.000 0.746 18 L CB -0.702 41.358 42.059 0.000 0.000 0.891 18 L HN 0.375 nan 8.230 nan 0.000 0.433 19 A N 0.140 122.918 122.820 -0.071 0.000 1.900 19 A HA -0.375 3.945 4.320 -0.000 0.000 0.225 19 A C 2.129 179.669 177.584 -0.075 0.000 1.414 19 A CA 2.644 54.655 52.037 -0.044 0.000 0.702 19 A CB -1.381 17.590 19.000 -0.047 0.000 0.845 19 A HN 0.480 nan 8.150 nan 0.000 0.478 20 L N -1.091 120.051 121.223 -0.135 0.000 1.951 20 L HA -0.239 4.101 4.340 -0.000 0.000 0.222 20 L C 2.438 179.203 176.870 -0.176 0.000 1.078 20 L CA 2.539 57.267 54.840 -0.186 0.000 0.778 20 L CB -1.396 40.447 42.059 -0.360 0.000 0.893 20 L HN 0.587 nan 8.230 nan 0.000 0.436 21 Y N -0.493 119.632 120.300 -0.292 0.000 2.139 21 Y HA -0.351 4.199 4.550 -0.000 0.000 0.282 21 Y C 2.689 178.360 175.900 -0.382 0.000 1.179 21 Y CA 1.407 59.169 58.100 -0.563 0.000 1.161 21 Y CB -0.357 37.356 38.460 -1.244 0.000 0.970 21 Y HN 0.283 nan 8.280 nan 0.000 0.511 22 R N 0.444 120.928 120.500 -0.027 0.000 2.064 22 R HA -0.158 4.182 4.340 -0.000 0.000 0.228 22 R C 1.765 178.148 176.300 0.138 0.000 1.144 22 R CA 1.880 58.105 56.100 0.209 0.000 0.932 22 R CB -0.700 29.713 30.300 0.188 0.000 0.833 22 R HN 0.421 nan 8.270 nan 0.000 0.429 23 N N 0.618 119.357 118.700 0.066 0.000 2.503 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.189 23 N C 1.648 177.189 175.510 0.052 0.000 1.048 23 N CA 0.902 53.980 53.050 0.048 0.000 0.905 23 N CB 0.014 38.515 38.487 0.023 0.000 0.951 23 N HN 0.326 nan 8.380 nan 0.000 0.446 24 Q N 0.339 120.182 119.800 0.071 0.000 2.107 24 Q HA 0.116 4.456 4.340 -0.000 0.000 0.195 24 Q C 2.385 178.452 176.000 0.113 0.000 0.964 24 Q CA 0.895 56.747 55.803 0.082 0.000 0.833 24 Q CB -0.307 28.485 28.738 0.089 0.000 0.910 24 Q HN 0.415 nan 8.270 nan 0.000 0.465 25 A N 2.307 125.240 122.820 0.189 0.000 1.896 25 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 25 A C 2.079 179.738 177.584 0.124 0.000 1.206 25 A CA 2.249 54.424 52.037 0.229 0.000 0.647 25 A CB -0.614 18.634 19.000 0.413 0.000 0.828 25 A HN 0.264 nan 8.150 nan 0.000 0.455 26 K N -0.540 119.920 120.400 0.099 0.000 2.032 26 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 26 K C 2.437 179.014 176.600 -0.038 0.000 1.048 26 K CA 1.711 58.020 56.287 0.035 0.000 0.927 26 K CB -0.253 32.264 32.500 0.029 0.000 0.712 26 K HN 0.498 nan 8.250 nan 0.000 0.441 27 S N 1.330 117.004 115.700 -0.044 0.000 2.368 27 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 27 S C 1.732 176.265 174.600 -0.111 0.000 1.029 27 S CA 0.686 58.799 58.200 -0.145 0.000 0.988 27 S CB -0.141 63.039 63.200 -0.032 0.000 0.838 27 S HN 0.272 nan 8.310 nan 0.000 0.462 28 L N 0.687 121.916 121.223 0.010 0.000 2.201 28 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 28 L C 1.653 178.551 176.870 0.048 0.000 1.105 28 L CA 1.166 56.040 54.840 0.057 0.000 0.775 28 L CB -0.255 41.853 42.059 0.081 0.000 0.913 28 L HN 0.288 nan 8.230 nan 0.000 0.440 29 L N -0.736 120.500 121.223 0.021 0.000 2.145 29 L HA -0.038 4.302 4.340 -0.000 0.000 0.201 29 L C 2.521 179.392 176.870 0.001 0.000 1.075 29 L CA 1.507 56.367 54.840 0.032 0.000 0.773 29 L CB -1.065 41.020 42.059 0.042 0.000 0.936 29 L HN 0.071 nan 8.230 nan 0.000 0.451 30 T N -1.256 113.245 114.554 -0.089 0.000 2.759 30 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 30 T C 1.486 176.181 174.700 -0.009 0.000 1.042 30 T CA 1.651 63.672 62.100 -0.133 0.000 1.140 30 T CB -0.182 68.475 68.868 -0.353 0.000 0.864 30 T HN 0.303 nan 8.240 nan 0.000 0.455 31 H N -1.185 117.913 119.070 0.047 0.000 2.750 31 H HA 0.367 4.923 4.556 -0.000 0.000 0.263 31 H C 2.116 177.470 175.328 0.044 0.000 0.964 31 H CA 0.368 56.440 56.048 0.041 0.000 1.205 31 H CB 0.025 29.810 29.762 0.038 0.000 1.454 31 H HN 0.476 nan 8.280 nan 0.000 0.503 32 G N 1.283 110.179 108.800 0.159 0.000 2.435 32 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.245 32 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.245 32 G C 0.497 175.465 174.900 0.112 0.000 1.073 32 G CA 0.489 45.661 45.100 0.122 0.000 0.638 32 G HN 0.432 nan 8.290 nan 0.000 0.521 33 R N -0.557 120.016 120.500 0.122 0.000 2.575 33 R HA 0.762 5.102 4.340 -0.000 0.000 0.293 33 R C -1.161 175.204 176.300 0.109 0.000 0.983 33 R CA -0.801 55.355 56.100 0.094 0.000 0.887 33 R CB 2.129 32.469 30.300 0.067 0.000 1.184 33 R HN 0.206 nan 8.270 nan 0.000 0.445 34 I N 0.330 120.955 120.570 0.092 0.000 3.145 34 I HA 0.477 4.647 4.170 -0.000 0.000 0.313 34 I C -0.860 175.296 176.117 0.065 0.000 1.122 34 I CA -0.448 60.909 61.300 0.095 0.000 0.987 34 I CB 2.928 40.989 38.000 0.101 0.000 1.236 34 I HN 0.564 nan 8.210 nan 0.000 0.453 35 T N 3.217 117.806 114.554 0.058 0.000 2.881 35 T HA 0.744 5.094 4.350 -0.000 0.000 0.291 35 T C -0.578 174.145 174.700 0.038 0.000 0.990 35 T CA -0.589 61.536 62.100 0.041 0.000 0.976 35 T CB 1.232 70.119 68.868 0.032 0.000 0.970 35 T HN 0.749 nan 8.240 nan 0.000 0.438 36 T N -1.121 113.452 114.554 0.032 0.000 2.618 36 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 36 T C 0.146 174.857 174.700 0.019 0.000 1.027 36 T CA -1.044 61.071 62.100 0.026 0.000 1.063 36 T CB 0.671 69.557 68.868 0.030 0.000 1.440 36 T HN 0.597 nan 8.240 nan 0.000 0.505 37 T N -0.369 114.193 114.554 0.014 0.000 2.913 37 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 37 T C 1.553 176.259 174.700 0.011 0.000 1.029 37 T CA -0.542 61.563 62.100 0.008 0.000 1.104 37 T CB 0.566 69.435 68.868 0.001 0.000 0.964 37 T HN 0.420 nan 8.240 nan 0.000 0.532 38 V N 3.342 123.261 119.914 0.008 0.000 2.282 38 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 38 V C -0.352 175.746 176.094 0.008 0.000 1.057 38 V CA 1.734 64.039 62.300 0.008 0.000 1.032 38 V CB -1.918 29.908 31.823 0.005 0.000 0.645 38 V HN 0.743 nan 8.190 nan 0.000 0.447 39 P HA -0.192 nan 4.420 nan 0.000 0.215 39 P C 1.648 178.961 177.300 0.021 0.000 1.163 39 P CA 1.633 64.739 63.100 0.009 0.000 0.894 39 P CB -0.135 31.568 31.700 0.004 0.000 0.791 40 K N -0.728 119.687 120.400 0.025 0.000 2.103 40 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 40 K C 2.135 178.765 176.600 0.050 0.000 1.048 40 K CA 1.596 57.912 56.287 0.048 0.000 0.930 40 K CB -0.621 31.898 32.500 0.031 0.000 0.716 40 K HN 0.080 nan 8.250 nan 0.000 0.444 41 A N 1.673 124.511 122.820 0.031 0.000 1.872 41 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 41 A C 1.917 179.509 177.584 0.013 0.000 1.187 41 A CA 1.310 53.363 52.037 0.028 0.000 0.614 41 A CB -0.247 18.767 19.000 0.024 0.000 0.826 41 A HN 0.139 nan 8.150 nan 0.000 0.442 42 K N -0.620 119.783 120.400 0.005 0.000 2.281 42 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 42 K C 1.921 178.505 176.600 -0.028 0.000 1.046 42 K CA 1.490 57.772 56.287 -0.009 0.000 0.938 42 K CB 0.006 32.501 32.500 -0.009 0.000 0.737 42 K HN 0.514 nan 8.250 nan 0.000 0.458 43 E N 0.666 120.850 120.200 -0.027 0.000 2.122 43 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 43 E C 1.635 178.139 176.600 -0.160 0.000 0.977 43 E CA 0.451 56.791 56.400 -0.101 0.000 0.820 43 E CB 0.004 29.676 29.700 -0.047 0.000 0.770 43 E HN 0.155 nan 8.360 nan 0.000 0.462 44 L N 0.246 121.433 121.223 -0.059 0.000 2.042 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 44 L C 2.104 178.994 176.870 0.032 0.000 1.076 44 L CA 1.327 56.167 54.840 -0.001 0.000 0.749 44 L CB -0.198 41.899 42.059 0.063 0.000 0.893 44 L HN 0.143 nan 8.230 nan 0.000 0.432 45 R N -0.422 120.080 120.500 0.004 0.000 2.383 45 R HA -0.275 4.065 4.340 -0.000 0.000 0.213 45 R C 2.025 178.325 176.300 -0.000 0.000 1.056 45 R CA 2.103 58.200 56.100 -0.004 0.000 0.805 45 R CB -1.544 28.736 30.300 -0.032 0.000 0.844 45 R HN 0.493 nan 8.270 nan 0.000 0.417 46 G N -0.569 108.215 108.800 -0.028 0.000 2.479 46 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 46 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 46 G C 1.229 176.141 174.900 0.019 0.000 1.115 46 G CA 0.550 45.631 45.100 -0.031 0.000 0.757 46 G HN 0.291 nan 8.290 nan 0.000 0.560 47 F N 0.833 120.712 119.950 -0.118 0.000 2.146 47 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 47 F C 2.561 178.368 175.800 0.012 0.000 1.096 47 F CA 1.216 59.157 58.000 -0.099 0.000 1.275 47 F CB -0.163 38.723 39.000 -0.190 0.000 1.008 47 F HN 0.011 nan 8.300 nan 0.000 0.480 48 V N 0.194 120.165 119.914 0.096 0.000 2.379 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 48 V C 1.992 178.096 176.094 0.018 0.000 1.044 48 V CA 2.045 64.367 62.300 0.036 0.000 1.036 48 V CB -0.613 31.273 31.823 0.105 0.000 0.664 48 V HN 0.225 nan 8.190 nan 0.000 0.453 49 D N -0.571 119.849 120.400 0.034 0.000 2.177 49 D HA -0.276 4.364 4.640 -0.000 0.000 0.189 49 D C 1.990 178.355 176.300 0.109 0.000 1.002 49 D CA 2.221 56.256 54.000 0.058 0.000 0.845 49 D CB -0.379 40.370 40.800 -0.084 0.000 0.960 49 D HN 0.658 nan 8.370 nan 0.000 0.447 50 H N -0.286 118.753 119.070 -0.052 0.000 2.267 50 H HA -0.184 4.372 4.556 -0.000 0.000 0.291 50 H C 2.109 177.425 175.328 -0.021 0.000 1.094 50 H CA 1.892 57.913 56.048 -0.044 0.000 1.227 50 H CB -0.692 28.992 29.762 -0.129 0.000 1.351 50 H HN 0.065 nan 8.280 nan 0.000 0.483 51 L N -0.028 121.141 121.223 -0.089 0.000 1.991 51 L HA -0.283 4.057 4.340 -0.000 0.000 0.221 51 L C 2.530 179.321 176.870 -0.132 0.000 1.079 51 L CA 1.814 56.576 54.840 -0.130 0.000 0.778 51 L CB -0.785 41.211 42.059 -0.105 0.000 0.893 51 L HN 0.439 nan 8.230 nan 0.000 0.437 52 I N -0.945 119.585 120.570 -0.067 0.000 2.074 52 I HA -0.438 3.732 4.170 -0.000 0.000 0.238 52 I C 2.534 178.553 176.117 -0.164 0.000 1.037 52 I CA 2.011 63.244 61.300 -0.113 0.000 1.301 52 I CB -1.601 36.354 38.000 -0.075 0.000 1.016 52 I HN 0.494 nan 8.210 nan 0.000 0.400 53 H N 0.327 119.337 119.070 -0.100 0.000 2.460 53 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 53 H C 2.173 177.368 175.328 -0.222 0.000 1.103 53 H CA 1.511 57.511 56.048 -0.079 0.000 1.292 53 H CB 0.332 30.113 29.762 0.032 0.000 1.376 53 H HN 0.136 nan 8.280 nan 0.000 0.531 54 L N 0.382 121.439 121.223 -0.277 0.000 2.007 54 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 54 L C 3.026 179.649 176.870 -0.411 0.000 1.073 54 L CA 1.609 56.279 54.840 -0.283 0.000 0.744 54 L CB -1.195 40.727 42.059 -0.229 0.000 0.898 54 L HN 0.190 nan 8.230 nan 0.000 0.435 55 A N -0.691 121.742 122.820 -0.646 0.000 2.042 55 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 55 A C 2.374 179.432 177.584 -0.875 0.000 1.167 55 A CA 2.217 53.363 52.037 -1.484 0.000 0.649 55 A CB -0.613 17.707 19.000 -1.133 0.000 0.809 55 A HN 0.345 nan 8.150 nan 0.000 0.457 56 K N 0.062 120.135 120.400 -0.544 0.000 2.057 56 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 56 K C 1.038 177.435 176.600 -0.338 0.000 1.049 56 K CA 0.844 56.880 56.287 -0.418 0.000 0.931 56 K CB -0.090 32.132 32.500 -0.464 0.000 0.714 56 K HN 0.628 nan 8.250 nan 0.000 0.440 57 R N -1.487 118.823 120.500 -0.316 0.000 2.726 57 R HA 0.218 4.558 4.340 -0.000 0.000 0.272 57 R C 1.212 177.428 176.300 -0.140 0.000 1.097 57 R CA 0.215 56.209 56.100 -0.177 0.000 1.198 57 R CB 0.408 30.644 30.300 -0.106 0.000 1.114 57 R HN 0.264 nan 8.270 nan 0.000 0.550 58 G N 0.258 109.047 108.800 -0.018 0.000 2.784 58 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.208 58 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.208 58 G C -0.038 174.984 174.900 0.204 0.000 1.120 58 G CA -0.240 44.920 45.100 0.101 0.000 0.774 58 G HN 0.799 nan 8.290 nan 0.000 0.528 59 D N 1.071 121.549 120.400 0.130 0.000 2.478 59 D HA -0.110 4.529 4.640 -0.000 0.000 0.234 59 D C 1.773 178.167 176.300 0.155 0.000 1.154 59 D CA -0.189 53.883 54.000 0.121 0.000 0.874 59 D CB 1.283 42.147 40.800 0.106 0.000 1.198 59 D HN 0.241 nan 8.370 nan 0.000 0.455 60 L N 0.742 122.026 121.223 0.103 0.000 2.450 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 60 L C 2.237 179.178 176.870 0.118 0.000 1.149 60 L CA 0.885 55.763 54.840 0.064 0.000 0.816 60 L CB -0.482 41.592 42.059 0.025 0.000 0.932 60 L HN 0.529 nan 8.230 nan 0.000 0.449 61 H N 0.267 119.357 119.070 0.033 0.000 2.270 61 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 61 H C 2.284 177.652 175.328 0.066 0.000 1.077 61 H CA 1.276 57.347 56.048 0.038 0.000 1.294 61 H CB 0.192 29.978 29.762 0.039 0.000 1.371 61 H HN 0.563 nan 8.280 nan 0.000 0.491 62 A N 1.416 124.324 122.820 0.147 0.000 1.929 62 A HA -0.316 4.004 4.320 -0.000 0.000 0.221 62 A C 2.412 180.132 177.584 0.226 0.000 1.211 62 A CA 2.169 54.292 52.037 0.144 0.000 0.657 62 A CB -0.912 18.215 19.000 0.212 0.000 0.827 62 A HN 0.493 nan 8.150 nan 0.000 0.462 63 R N -0.764 119.824 120.500 0.146 0.000 2.088 63 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 63 R C 2.549 178.790 176.300 -0.097 0.000 1.136 63 R CA 1.755 57.726 56.100 -0.216 0.000 0.926 63 R CB -0.311 29.727 30.300 -0.438 0.000 0.837 63 R HN 0.578 nan 8.270 nan 0.000 0.429 64 R N 0.172 120.639 120.500 -0.053 0.000 2.117 64 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 64 R C 2.287 178.563 176.300 -0.039 0.000 1.143 64 R CA 1.176 57.256 56.100 -0.033 0.000 0.968 64 R CB -0.513 29.804 30.300 0.027 0.000 0.863 64 R HN 0.187 nan 8.270 nan 0.000 0.444 65 L N 0.414 121.590 121.223 -0.079 0.000 1.955 65 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 65 L C 2.389 179.256 176.870 -0.005 0.000 1.072 65 L CA 1.429 56.222 54.840 -0.079 0.000 0.755 65 L CB -1.040 40.932 42.059 -0.145 0.000 0.888 65 L HN -0.055 nan 8.230 nan 0.000 0.432 66 V N -0.404 119.528 119.914 0.031 0.000 2.546 66 V HA -0.278 3.842 4.120 -0.000 0.000 0.254 66 V C 2.451 178.567 176.094 0.037 0.000 1.076 66 V CA 0.956 63.291 62.300 0.058 0.000 1.087 66 V CB -0.412 31.510 31.823 0.165 0.000 0.674 66 V HN 0.319 nan 8.190 nan 0.000 0.470 67 L N -0.309 120.918 121.223 0.005 0.000 2.201 67 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 67 L C 2.486 179.367 176.870 0.017 0.000 1.105 67 L CA 1.719 56.556 54.840 -0.005 0.000 0.775 67 L CB -1.183 40.855 42.059 -0.035 0.000 0.913 67 L HN 0.358 nan 8.230 nan 0.000 0.440 68 R N -0.692 119.823 120.500 0.024 0.000 2.120 68 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 68 R C 1.599 177.940 176.300 0.068 0.000 1.123 68 R CA 1.255 57.379 56.100 0.041 0.000 0.975 68 R CB 0.011 30.334 30.300 0.040 0.000 0.866 68 R HN 0.475 nan 8.270 nan 0.000 0.446 69 D N 0.483 120.930 120.400 0.079 0.000 2.429 69 D HA 0.035 4.675 4.640 -0.000 0.000 0.242 69 D C 0.822 177.196 176.300 0.124 0.000 1.076 69 D CA 0.333 54.415 54.000 0.136 0.000 0.955 69 D CB -0.227 40.654 40.800 0.135 0.000 1.076 69 D HN -0.000 nan 8.370 nan 0.000 0.448 70 L N 1.190 122.471 121.223 0.097 0.000 2.499 70 L HA 0.020 4.360 4.340 -0.000 0.000 0.281 70 L C 1.275 178.175 176.870 0.050 0.000 1.234 70 L CA 0.134 55.019 54.840 0.075 0.000 0.839 70 L CB 0.285 42.382 42.059 0.063 0.000 1.104 70 L HN -0.011 nan 8.230 nan 0.000 0.500 71 Q N 0.188 120.010 119.800 0.038 0.000 2.391 71 Q HA 0.047 4.387 4.340 -0.000 0.000 0.243 71 Q C -0.168 175.837 176.000 0.009 0.000 0.874 71 Q CA 0.111 55.928 55.803 0.023 0.000 0.950 71 Q CB 0.486 29.239 28.738 0.024 0.000 1.103 71 Q HN 0.657 nan 8.270 nan 0.000 0.544 72 D N -0.065 120.341 120.400 0.009 0.000 2.338 72 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 72 D C 0.975 177.268 176.300 -0.010 0.000 1.237 72 D CA 0.039 54.040 54.000 0.001 0.000 0.883 72 D CB 1.151 41.954 40.800 0.005 0.000 1.087 72 D HN -0.031 nan 8.370 nan 0.000 0.485 73 V N 4.494 124.395 119.914 -0.021 0.000 2.282 73 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 73 V C 2.394 178.467 176.094 -0.034 0.000 1.057 73 V CA 1.646 63.922 62.300 -0.041 0.000 1.032 73 V CB -0.586 31.213 31.823 -0.040 0.000 0.645 73 V HN 0.499 nan 8.190 nan 0.000 0.447 74 K N 0.005 120.395 120.400 -0.017 0.000 2.020 74 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 74 K C 2.032 178.633 176.600 0.002 0.000 1.050 74 K CA 1.600 57.883 56.287 -0.007 0.000 0.929 74 K CB -0.903 31.597 32.500 -0.000 0.000 0.714 74 K HN 0.318 nan 8.250 nan 0.000 0.443 75 L N 0.395 121.621 121.223 0.006 0.000 2.017 75 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 75 L C 2.041 178.933 176.870 0.037 0.000 1.073 75 L CA 1.630 56.482 54.840 0.020 0.000 0.745 75 L CB -0.941 41.128 42.059 0.017 0.000 0.894 75 L HN 0.055 nan 8.230 nan 0.000 0.432 76 V N 0.565 120.492 119.914 0.021 0.000 2.282 76 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 76 V C 2.800 178.928 176.094 0.057 0.000 1.057 76 V CA 2.036 64.358 62.300 0.036 0.000 1.032 76 V CB -0.765 31.011 31.823 -0.078 0.000 0.645 76 V HN 0.475 nan 8.190 nan 0.000 0.447 77 R N -0.018 120.474 120.500 -0.013 0.000 2.143 77 R HA -0.308 4.032 4.340 -0.000 0.000 0.239 77 R C 2.514 178.859 176.300 0.076 0.000 1.126 77 R CA 2.584 58.691 56.100 0.011 0.000 0.927 77 R CB -0.504 29.792 30.300 -0.008 0.000 0.860 77 R HN 0.523 nan 8.270 nan 0.000 0.433 78 K N 0.729 121.164 120.400 0.058 0.000 2.113 78 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 78 K C 2.146 178.798 176.600 0.086 0.000 1.047 78 K CA 1.409 57.733 56.287 0.060 0.000 0.928 78 K CB -0.223 32.303 32.500 0.045 0.000 0.716 78 K HN 0.227 nan 8.250 nan 0.000 0.446 79 L N 0.331 121.631 121.223 0.130 0.000 2.005 79 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 79 L C 2.064 179.021 176.870 0.145 0.000 1.072 79 L CA 1.714 56.640 54.840 0.143 0.000 0.744 79 L CB -0.545 41.632 42.059 0.198 0.000 0.895 79 L HN 0.246 nan 8.230 nan 0.000 0.433 80 F N 0.634 120.569 119.950 -0.026 0.000 2.146 80 F HA -0.237 4.290 4.527 0.000 0.000 0.298 80 F C 2.347 178.125 175.800 -0.037 0.000 1.096 80 F CA 1.413 59.392 58.000 -0.035 0.000 1.275 80 F CB -0.057 38.923 39.000 -0.032 0.000 1.008 80 F HN 0.228 nan 8.300 nan 0.000 0.480 81 D N -0.569 119.919 120.400 0.146 0.000 2.201 81 D HA -0.061 4.579 4.640 -0.000 0.000 0.209 81 D C 1.798 178.104 176.300 0.011 0.000 0.961 81 D CA 1.132 55.170 54.000 0.063 0.000 0.861 81 D CB -0.233 40.600 40.800 0.054 0.000 0.997 81 D HN 0.368 nan 8.370 nan 0.000 0.486 82 E N -0.310 119.895 120.200 0.009 0.000 2.290 82 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 82 E C 1.969 178.537 176.600 -0.053 0.000 0.912 82 E CA -0.105 56.282 56.400 -0.022 0.000 0.924 82 E CB 0.743 30.440 29.700 -0.006 0.000 0.901 82 E HN 0.064 nan 8.360 nan 0.000 0.487 83 I N 1.598 122.152 120.570 -0.026 0.000 2.188 83 I HA -0.079 4.091 4.170 -0.000 0.000 0.237 83 I C 2.615 178.683 176.117 -0.082 0.000 1.073 83 I CA 1.099 62.384 61.300 -0.025 0.000 1.359 83 I CB -1.342 36.692 38.000 0.057 0.000 1.083 83 I HN 0.026 nan 8.210 nan 0.000 0.412 84 A N 1.950 124.717 122.820 -0.089 0.000 1.915 84 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 84 A C 0.114 177.596 177.584 -0.170 0.000 1.198 84 A CA 2.276 54.222 52.037 -0.152 0.000 0.647 84 A CB -2.208 16.620 19.000 -0.287 0.000 0.825 84 A HN 0.310 nan 8.150 nan 0.000 0.456 85 P HA -0.125 nan 4.420 nan 0.000 0.218 85 P C 1.359 178.512 177.300 -0.245 0.000 1.149 85 P CA 1.220 64.219 63.100 -0.169 0.000 0.817 85 P CB -0.147 31.479 31.700 -0.124 0.000 0.785 86 R N -1.817 118.442 120.500 -0.402 0.000 2.133 86 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 86 R C 1.878 177.816 176.300 -0.604 0.000 1.151 86 R CA 1.582 57.325 56.100 -0.595 0.000 0.971 86 R CB -0.709 29.034 30.300 -0.929 0.000 0.866 86 R HN 0.324 nan 8.270 nan 0.000 0.447 87 Y N -1.278 118.929 120.300 -0.156 0.000 2.380 87 Y HA 0.081 4.631 4.550 -0.000 0.000 0.255 87 Y C 2.059 177.889 175.900 -0.116 0.000 1.051 87 Y CA -0.006 57.994 58.100 -0.167 0.000 1.097 87 Y CB -0.617 37.583 38.460 -0.433 0.000 1.034 87 Y HN -0.133 nan 8.280 nan 0.000 0.479 88 R N 0.057 120.553 120.500 -0.007 0.000 1.266 88 R HA -0.329 4.011 4.340 -0.000 0.000 0.032 88 R C 0.918 177.230 176.300 0.021 0.000 0.958 88 R CA 2.539 58.618 56.100 -0.035 0.000 1.756 88 R CB -1.962 28.297 30.300 -0.068 0.000 0.325 88 R HN 0.506 nan 8.270 nan 0.000 0.654 89 D N 0.802 121.221 120.400 0.032 0.000 2.355 89 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 89 D C 0.817 177.178 176.300 0.101 0.000 1.004 89 D CA 0.273 54.303 54.000 0.051 0.000 0.880 89 D CB -0.139 40.678 40.800 0.028 0.000 0.911 89 D HN 0.247 nan 8.370 nan 0.000 0.528 90 R N 1.131 121.733 120.500 0.170 0.000 2.368 90 R HA 0.197 4.537 4.340 -0.000 0.000 0.302 90 R C -0.169 176.318 176.300 0.312 0.000 1.002 90 R CA -0.333 55.916 56.100 0.247 0.000 0.929 90 R CB 0.776 31.297 30.300 0.369 0.000 1.073 90 R HN -0.143 nan 8.270 nan 0.000 0.464 91 Q N 3.016 122.932 119.800 0.193 0.000 2.810 91 Q HA 0.248 4.588 4.340 -0.000 0.000 0.236 91 Q C -0.425 175.560 176.000 -0.025 0.000 1.278 91 Q CA 0.292 56.181 55.803 0.143 0.000 1.065 91 Q CB 0.676 29.458 28.738 0.073 0.000 1.364 91 Q HN 0.969 nan 8.270 nan 0.000 0.570 92 G N 0.694 109.376 108.800 -0.197 0.000 2.846 92 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.660 92 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.660 92 G C 0.392 174.855 174.900 -0.728 0.000 1.464 92 G CA -0.327 44.194 45.100 -0.964 0.000 0.891 92 G HN 1.362 nan 8.290 nan 0.000 0.552 93 G N -1.381 106.971 108.800 -0.747 0.000 2.248 93 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.252 93 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.252 93 G C 0.507 175.252 174.900 -0.258 0.000 1.085 93 G CA 0.898 45.783 45.100 -0.358 0.000 0.845 93 G HN 1.660 nan 8.290 nan 0.000 0.494 94 Y N -0.070 120.095 120.300 -0.224 0.000 2.477 94 Y HA 0.401 4.951 4.550 -0.000 0.000 0.303 94 Y C 1.572 177.304 175.900 -0.281 0.000 1.202 94 Y CA 0.583 58.417 58.100 -0.444 0.000 1.282 94 Y CB 0.684 38.729 38.460 -0.693 0.000 1.071 94 Y HN 0.308 nan 8.280 nan 0.000 0.510 95 T N 0.542 115.073 114.554 -0.037 0.000 3.041 95 T HA 0.419 4.769 4.350 -0.000 0.000 0.321 95 T C -1.435 173.263 174.700 -0.003 0.000 1.184 95 T CA -0.748 61.347 62.100 -0.008 0.000 1.050 95 T CB 1.544 70.402 68.868 -0.017 0.000 1.159 95 T HN 0.183 nan 8.240 nan 0.000 0.469 96 R N 2.752 123.264 120.500 0.019 0.000 2.750 96 R HA 0.835 5.175 4.340 -0.000 0.000 0.281 96 R C -1.792 174.518 176.300 0.018 0.000 0.972 96 R CA -0.631 55.479 56.100 0.017 0.000 0.912 96 R CB 1.741 32.059 30.300 0.029 0.000 1.187 96 R HN 0.435 nan 8.270 nan 0.000 0.464 97 V N 5.933 125.853 119.914 0.010 0.000 2.482 97 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 97 V C -0.786 175.314 176.094 0.011 0.000 1.026 97 V CA -0.643 61.664 62.300 0.012 0.000 0.856 97 V CB 1.627 33.453 31.823 0.006 0.000 1.001 97 V HN 0.617 nan 8.190 nan 0.000 0.424 98 L N 5.310 126.541 121.223 0.014 0.000 2.365 98 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 98 L C -0.106 176.771 176.870 0.012 0.000 1.000 98 L CA -0.797 54.050 54.840 0.012 0.000 0.819 98 L CB 2.239 44.306 42.059 0.015 0.000 1.284 98 L HN 0.495 nan 8.230 nan 0.000 0.418 99 K N 3.761 124.166 120.400 0.009 0.000 2.234 99 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 99 K C -0.958 175.647 176.600 0.009 0.000 1.039 99 K CA -0.834 55.458 56.287 0.008 0.000 0.928 99 K CB 1.320 33.824 32.500 0.006 0.000 1.039 99 K HN 0.237 nan 8.250 nan 0.000 0.470 100 L N 2.000 123.229 121.223 0.009 0.000 2.399 100 L HA 0.313 4.653 4.340 -0.000 0.000 0.266 100 L C 0.817 177.691 176.870 0.007 0.000 1.114 100 L CA -0.324 54.522 54.840 0.009 0.000 0.804 100 L CB 0.638 42.702 42.059 0.009 0.000 1.146 100 L HN 0.799 nan 8.230 nan 0.000 0.451 101 A N 2.124 124.947 122.820 0.006 0.000 2.332 101 A HA 0.482 4.802 4.320 -0.000 0.000 0.258 101 A C -0.034 177.552 177.584 0.005 0.000 1.087 101 A CA -0.087 51.953 52.037 0.005 0.000 0.802 101 A CB 0.038 19.040 19.000 0.004 0.000 1.042 101 A HN 0.843 nan 8.150 nan 0.000 0.489 102 E N -1.060 119.142 120.200 0.004 0.000 7.835 102 E HA -0.110 4.240 4.350 -0.000 0.000 0.463 102 E C -0.844 175.759 176.600 0.004 0.000 0.612 102 E CA 0.538 56.940 56.400 0.004 0.000 1.100 102 E CB -0.218 29.484 29.700 0.004 0.000 0.976 102 E HN 0.881 nan 8.360 nan 0.000 0.262 103 R N 1.521 122.023 120.500 0.003 0.000 2.867 103 R HA 0.700 5.040 4.340 -0.000 0.000 0.268 103 R C -0.748 175.554 176.300 0.003 0.000 1.014 103 R CA -1.357 54.745 56.100 0.003 0.000 0.946 103 R CB 0.857 31.158 30.300 0.002 0.000 1.208 103 R HN 0.239 nan 8.270 nan 0.000 0.477 104 R N 1.237 121.739 120.500 0.003 0.000 2.486 104 R HA -0.045 4.295 4.340 -0.000 0.000 0.303 104 R C -0.023 176.278 176.300 0.002 0.000 0.958 104 R CA 0.481 56.583 56.100 0.003 0.000 1.077 104 R CB 0.196 30.498 30.300 0.003 0.000 0.921 104 R HN 0.409 nan 8.270 nan 0.000 0.406 105 R N 2.951 123.452 120.500 0.003 0.000 4.164 105 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 105 R C 0.679 176.980 176.300 0.002 0.000 1.712 105 R CA 0.435 56.536 56.100 0.002 0.000 1.457 105 R CB 0.340 30.642 30.300 0.002 0.000 1.387 105 R HN 0.915 nan 8.270 nan 0.000 0.785 106 G N 0.884 109.685 108.800 0.002 0.000 4.476 106 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.169 106 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.169 106 G C 0.098 174.998 174.900 0.001 0.000 0.802 106 G CA 0.122 45.223 45.100 0.001 0.000 0.782 106 G HN 0.519 nan 8.290 nan 0.000 0.461 107 D N -2.143 118.257 120.400 0.000 0.000 2.599 107 D HA 0.191 4.831 4.640 -0.000 0.000 0.472 107 D C 1.438 177.738 176.300 -0.001 0.000 1.161 107 D CA 1.034 55.033 54.000 -0.001 0.000 1.048 107 D CB -0.883 39.916 40.800 -0.002 0.000 1.602 107 D HN 1.381 nan 8.370 nan 0.000 0.380 108 G N 0.462 109.262 108.800 -0.000 0.000 2.184 108 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.264 108 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.264 108 G C 0.695 175.594 174.900 -0.000 0.000 0.975 108 G CA 0.405 45.505 45.100 0.000 0.000 0.642 108 G HN 1.251 nan 8.290 nan 0.000 0.536 109 A N 1.864 124.683 122.820 -0.000 0.000 2.513 109 A HA 0.520 4.840 4.320 -0.000 0.000 0.274 109 A C -0.834 176.751 177.584 0.001 0.000 1.115 109 A CA 0.040 52.077 52.037 -0.001 0.000 0.792 109 A CB -0.006 18.993 19.000 -0.001 0.000 1.053 109 A HN 0.366 nan 8.150 nan 0.000 0.515 110 P HA 0.188 nan 4.420 nan 0.000 0.266 110 P C -0.510 176.793 177.300 0.004 0.000 1.195 110 P CA 0.363 63.465 63.100 0.003 0.000 0.768 110 P CB 0.739 32.440 31.700 0.002 0.000 0.838 111 L N 1.676 122.902 121.223 0.006 0.000 2.319 111 L HA 0.832 5.172 4.340 -0.000 0.000 0.267 111 L C 0.164 177.040 176.870 0.011 0.000 1.011 111 L CA -0.968 53.877 54.840 0.009 0.000 0.818 111 L CB 2.064 44.129 42.059 0.010 0.000 1.316 111 L HN 0.433 nan 8.230 nan 0.000 0.432 112 A N 1.813 124.641 122.820 0.014 0.000 2.549 112 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 112 A C -1.408 176.189 177.584 0.022 0.000 1.061 112 A CA -0.503 51.543 52.037 0.016 0.000 0.690 112 A CB 1.825 20.834 19.000 0.015 0.000 1.287 112 A HN 0.558 nan 8.150 nan 0.000 0.402 113 L N 0.004 121.241 121.223 0.023 0.000 2.334 113 L HA 0.931 5.270 4.340 -0.000 0.000 0.275 113 L C -0.938 175.952 176.870 0.033 0.000 1.036 113 L CA -0.582 54.276 54.840 0.030 0.000 0.807 113 L CB 1.725 43.801 42.059 0.028 0.000 1.231 113 L HN 0.310 nan 8.230 nan 0.000 0.438 114 V N 2.461 122.401 119.914 0.042 0.000 2.376 114 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 114 V C -0.066 176.061 176.094 0.055 0.000 1.015 114 V CA -0.348 61.978 62.300 0.044 0.000 0.834 114 V CB 0.869 32.720 31.823 0.048 0.000 1.001 114 V HN 0.905 nan 8.190 nan 0.000 0.428 115 E N 2.472 122.704 120.200 0.053 0.000 2.222 115 E HA 0.498 4.848 4.350 -0.000 0.000 0.272 115 E C 0.462 177.107 176.600 0.074 0.000 0.982 115 E CA -0.577 55.861 56.400 0.064 0.000 0.842 115 E CB 2.107 31.842 29.700 0.058 0.000 1.144 115 E HN 0.519 nan 8.360 nan 0.000 0.397 116 L N 1.228 122.509 121.223 0.096 0.000 1.925 116 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 116 L C 0.078 177.030 176.870 0.137 0.000 1.091 116 L CA 0.879 55.791 54.840 0.120 0.000 0.768 116 L CB 0.208 42.367 42.059 0.167 0.000 0.887 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 V N -1.454 118.576 119.914 0.194 0.000 2.475 117 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 117 V C -1.623 174.636 176.094 0.276 0.000 1.795 117 V CA -0.668 61.758 62.300 0.210 0.000 0.802 117 V CB 1.619 33.556 31.823 0.190 0.000 1.314 117 V HN 0.638 nan 8.190 nan 0.000 0.350 118 E N 0.000 120.310 120.200 0.183 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.474 56.400 0.124 0.000 0.976 118 E CB 0.000 29.732 29.700 0.053 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440