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 1vsa_1_L 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 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 R N 0.503 121.028 120.500 0.041 0.000 2.324 2 R HA -0.286 4.054 4.340 -0.000 0.000 0.193 2 R C -0.186 176.151 176.300 0.063 0.000 0.998 2 R CA 2.471 58.599 56.100 0.047 0.000 0.222 2 R CB -1.344 28.991 30.300 0.059 0.000 0.607 2 R HN 0.902 nan 8.270 nan 0.000 0.227 3 H N 2.256 121.328 119.070 0.002 0.000 2.473 3 H HA 0.333 4.889 4.556 -0.000 0.000 0.327 3 H C 0.022 175.352 175.328 0.002 0.000 1.105 3 H CA -0.302 55.747 56.048 0.002 0.000 1.280 3 H CB 0.702 30.465 29.762 0.002 0.000 1.450 3 H HN 0.336 nan 8.280 nan 0.000 0.492 4 L N 4.158 125.506 121.223 0.208 0.000 3.367 4 L HA -0.350 3.990 4.340 -0.000 0.000 0.539 4 L C 1.538 178.470 176.870 0.103 0.000 1.001 4 L CA 0.671 55.616 54.840 0.176 0.000 1.203 4 L CB -0.467 41.765 42.059 0.288 0.000 0.981 4 L HN 0.722 nan 8.230 nan 0.000 0.595 5 K N 3.628 124.059 120.400 0.052 0.000 2.605 5 K HA -0.069 4.251 4.320 -0.000 0.000 0.301 5 K C 0.719 177.340 176.600 0.036 0.000 0.678 5 K CA 1.145 57.454 56.287 0.036 0.000 0.853 5 K CB 0.080 32.592 32.500 0.020 0.000 0.327 5 K HN 1.071 nan 8.250 nan 0.000 1.045 6 S N -2.042 113.674 115.700 0.026 0.000 3.152 6 S HA 0.094 4.564 4.470 -0.000 0.000 0.857 6 S C -0.084 174.529 174.600 0.022 0.000 1.044 6 S CA 0.444 58.657 58.200 0.022 0.000 1.231 6 S CB -1.885 61.328 63.200 0.022 0.000 0.871 6 S HN 1.495 nan 8.310 nan 0.000 0.252 7 G N 1.605 110.417 108.800 0.020 0.000 2.366 7 G HA2 0.549 4.509 3.960 -0.000 0.000 0.190 7 G HA3 0.549 4.509 3.960 -0.000 0.000 0.190 7 G C -0.878 174.036 174.900 0.023 0.000 1.299 7 G CA 0.278 45.391 45.100 0.020 0.000 1.056 7 G HN 2.107 nan 8.290 nan 0.000 0.468 8 R N -0.995 119.520 120.500 0.025 0.000 2.524 8 R HA -0.012 4.328 4.340 -0.000 0.000 0.293 8 R C 0.311 176.632 176.300 0.034 0.000 1.030 8 R CA 1.024 57.143 56.100 0.032 0.000 0.612 8 R CB -2.315 28.009 30.300 0.039 0.000 1.549 8 R HN 1.111 nan 8.270 nan 0.000 0.369 9 K N 0.277 120.695 120.400 0.030 0.000 3.283 9 K HA 0.867 5.187 4.320 -0.000 0.000 0.249 9 K C 0.514 177.134 176.600 0.033 0.000 1.008 9 K CA -0.592 55.714 56.287 0.030 0.000 1.687 9 K CB 0.514 33.029 32.500 0.025 0.000 2.788 9 K HN 0.225 nan 8.250 nan 0.000 0.849 10 L N -2.050 119.192 121.223 0.031 0.000 4.495 10 L HA -0.000 4.340 4.340 -0.000 0.000 0.200 10 L C -1.692 175.199 176.870 0.035 0.000 1.042 10 L CA -0.561 54.297 54.840 0.030 0.000 0.949 10 L CB 0.249 42.325 42.059 0.028 0.000 1.317 10 L HN 0.760 nan 8.230 nan 0.000 0.323 11 N N 3.079 121.798 118.700 0.033 0.000 2.292 11 N HA 0.438 5.178 4.740 -0.000 0.000 0.258 11 N C -0.153 175.387 175.510 0.051 0.000 1.261 11 N CA 1.636 54.710 53.050 0.039 0.000 0.845 11 N CB 0.325 38.831 38.487 0.031 0.000 1.064 11 N HN 0.775 nan 8.380 nan 0.000 0.471 12 R N 0.477 121.021 120.500 0.072 0.000 4.234 12 R HA -0.171 4.169 4.340 -0.000 0.000 0.183 12 R C -1.746 174.649 176.300 0.159 0.000 0.700 12 R CA -0.657 55.509 56.100 0.111 0.000 0.622 12 R CB -0.784 29.573 30.300 0.094 0.000 1.389 12 R HN 0.812 nan 8.270 nan 0.000 0.383 13 H N 0.842 119.976 119.070 0.107 0.000 2.489 13 H HA 0.427 4.983 4.556 -0.000 0.000 0.322 13 H C 0.611 175.954 175.328 0.026 0.000 1.091 13 H CA 0.721 56.810 56.048 0.068 0.000 1.291 13 H CB 1.547 31.384 29.762 0.125 0.000 1.436 13 H HN 0.593 nan 8.280 nan 0.000 0.480 14 S N 2.780 118.170 115.700 -0.517 0.000 2.434 14 S HA -0.304 4.166 4.470 -0.000 0.000 0.240 14 S C 2.075 176.282 174.600 -0.656 0.000 1.052 14 S CA 1.913 59.816 58.200 -0.494 0.000 1.198 14 S CB -0.863 62.133 63.200 -0.340 0.000 1.124 14 S HN 0.692 nan 8.310 nan 0.000 0.426 15 S N 1.485 116.504 115.700 -1.134 0.000 2.354 15 S HA -0.176 4.294 4.470 -0.000 0.000 0.219 15 S C 1.847 176.305 174.600 -0.236 0.000 1.035 15 S CA 1.482 59.358 58.200 -0.539 0.000 1.037 15 S CB -0.914 62.147 63.200 -0.233 0.000 0.956 15 S HN 0.520 nan 8.310 nan 0.000 0.428 16 H N 1.744 120.817 119.070 0.004 0.000 2.400 16 H HA -0.103 4.453 4.556 -0.000 0.000 0.295 16 H C 2.286 177.678 175.328 0.108 0.000 1.118 16 H CA 1.578 57.721 56.048 0.158 0.000 1.256 16 H CB -0.487 29.445 29.762 0.283 0.000 1.365 16 H HN 0.380 nan 8.280 nan 0.000 0.502 17 R N 0.370 120.979 120.500 0.183 0.000 2.122 17 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 17 R C 2.608 179.297 176.300 0.648 0.000 1.129 17 R CA 1.453 57.728 56.100 0.291 0.000 0.925 17 R CB -0.939 29.542 30.300 0.301 0.000 0.850 17 R HN 0.262 nan 8.270 nan 0.000 0.431 18 L N 0.778 122.231 121.223 0.384 0.000 2.058 18 L HA -0.339 4.001 4.340 -0.000 0.000 0.226 18 L C 2.448 179.516 176.870 0.331 0.000 1.089 18 L CA 2.039 56.889 54.840 0.018 0.000 0.799 18 L CB -0.571 41.376 42.059 -0.187 0.000 0.900 18 L HN 0.360 nan 8.230 nan 0.000 0.442 19 A N -0.417 122.536 122.820 0.222 0.000 2.032 19 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 19 A C 2.220 179.916 177.584 0.186 0.000 1.165 19 A CA 2.027 54.168 52.037 0.175 0.000 0.645 19 A CB -0.871 18.220 19.000 0.151 0.000 0.807 19 A HN 0.711 nan 8.150 nan 0.000 0.453 20 L N -1.669 119.686 121.223 0.219 0.000 2.027 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 20 L C 2.382 179.298 176.870 0.076 0.000 1.074 20 L CA 1.935 56.809 54.840 0.057 0.000 0.745 20 L CB -0.492 41.479 42.059 -0.148 0.000 0.898 20 L HN 0.457 nan 8.230 nan 0.000 0.433 21 Y N -0.207 120.114 120.300 0.035 0.000 2.373 21 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 21 Y C 2.769 178.711 175.900 0.070 0.000 1.129 21 Y CA 0.704 58.843 58.100 0.065 0.000 1.226 21 Y CB -1.042 37.412 38.460 -0.010 0.000 1.000 21 Y HN 0.187 nan 8.280 nan 0.000 0.549 22 R N 0.827 121.475 120.500 0.247 0.000 2.159 22 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 22 R C 1.665 178.043 176.300 0.129 0.000 1.131 22 R CA 1.666 57.853 56.100 0.145 0.000 0.982 22 R CB -0.192 30.169 30.300 0.102 0.000 0.868 22 R HN 0.393 nan 8.270 nan 0.000 0.453 23 N N -0.499 118.278 118.700 0.128 0.000 2.402 23 N HA -0.084 4.656 4.740 -0.000 0.000 0.174 23 N C 1.476 177.042 175.510 0.094 0.000 1.027 23 N CA 0.526 53.632 53.050 0.093 0.000 0.891 23 N CB 0.249 38.777 38.487 0.067 0.000 1.016 23 N HN 0.115 nan 8.380 nan 0.000 0.439 24 Q N 0.688 120.555 119.800 0.110 0.000 1.948 24 Q HA -0.051 4.289 4.340 -0.000 0.000 0.205 24 Q C 2.064 178.142 176.000 0.130 0.000 0.992 24 Q CA 1.827 57.694 55.803 0.106 0.000 0.849 24 Q CB -1.137 27.683 28.738 0.137 0.000 0.918 24 Q HN 0.474 nan 8.270 nan 0.000 0.421 25 A N 1.125 124.052 122.820 0.179 0.000 2.070 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 25 A C 2.113 179.767 177.584 0.117 0.000 1.159 25 A CA 1.602 53.730 52.037 0.152 0.000 0.656 25 A CB -0.400 18.712 19.000 0.187 0.000 0.800 25 A HN 0.306 nan 8.150 nan 0.000 0.453 26 K N -0.162 120.307 120.400 0.115 0.000 1.965 26 K HA -0.140 4.180 4.320 -0.000 0.000 0.218 26 K C 2.357 179.028 176.600 0.117 0.000 1.048 26 K CA 1.874 58.218 56.287 0.095 0.000 0.960 26 K CB -0.303 32.251 32.500 0.089 0.000 0.732 26 K HN 0.423 nan 8.250 nan 0.000 0.444 27 S N 1.246 117.032 115.700 0.144 0.000 2.356 27 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 27 S C 1.635 176.425 174.600 0.317 0.000 1.032 27 S CA 0.993 59.344 58.200 0.252 0.000 1.005 27 S CB -0.240 63.020 63.200 0.101 0.000 0.867 27 S HN 0.371 nan 8.310 nan 0.000 0.449 28 L N 1.742 123.060 121.223 0.159 0.000 2.834 28 L HA 0.092 4.432 4.340 -0.000 0.000 0.252 28 L C 1.220 178.159 176.870 0.116 0.000 1.152 28 L CA 0.284 55.201 54.840 0.129 0.000 0.898 28 L CB -0.174 41.939 42.059 0.089 0.000 1.078 28 L HN 0.340 nan 8.230 nan 0.000 0.439 29 L N -2.038 119.256 121.223 0.119 0.000 2.738 29 L HA 0.012 4.352 4.340 -0.000 0.000 0.178 29 L C 2.377 179.237 176.870 -0.017 0.000 1.281 29 L CA 0.994 55.858 54.840 0.040 0.000 0.864 29 L CB -0.444 41.629 42.059 0.023 0.000 1.224 29 L HN 0.317 nan 8.230 nan 0.000 0.520 30 T N -1.907 112.585 114.554 -0.103 0.000 2.680 30 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 30 T C 1.437 175.947 174.700 -0.316 0.000 1.033 30 T CA 2.293 64.220 62.100 -0.288 0.000 1.152 30 T CB -1.047 67.514 68.868 -0.511 0.000 0.859 30 T HN 0.666 nan 8.240 nan 0.000 0.452 31 H N 0.522 119.594 119.070 0.005 0.000 2.595 31 H HA 0.511 5.067 4.556 -0.000 0.000 0.265 31 H C 2.300 177.636 175.328 0.015 0.000 0.953 31 H CA -0.127 55.926 56.048 0.009 0.000 1.197 31 H CB -0.593 29.176 29.762 0.011 0.000 1.438 31 H HN 0.506 nan 8.280 nan 0.000 0.531 32 G N 1.381 110.263 108.800 0.136 0.000 2.857 32 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.237 32 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.237 32 G C 0.862 175.820 174.900 0.097 0.000 1.074 32 G CA 1.028 46.182 45.100 0.090 0.000 0.742 32 G HN 0.471 nan 8.290 nan 0.000 0.555 33 R N 0.578 121.142 120.500 0.107 0.000 2.937 33 R HA 0.511 4.851 4.340 -0.000 0.000 0.264 33 R C 0.221 176.553 176.300 0.055 0.000 1.334 33 R CA -0.591 55.554 56.100 0.076 0.000 1.516 33 R CB 0.358 30.700 30.300 0.069 0.000 1.187 33 R HN 0.250 nan 8.270 nan 0.000 0.609 34 I N -0.629 119.962 120.570 0.036 0.000 4.317 34 I HA 0.489 4.659 4.170 -0.000 0.000 0.230 34 I C 0.869 176.979 176.117 -0.011 0.000 1.377 34 I CA -0.656 60.635 61.300 -0.016 0.000 1.268 34 I CB 1.253 39.237 38.000 -0.027 0.000 1.507 34 I HN 0.231 nan 8.210 nan 0.000 0.552 35 T N -0.730 113.811 114.554 -0.022 0.000 2.718 35 T HA 0.598 4.948 4.350 -0.000 0.000 0.306 35 T C -0.784 173.907 174.700 -0.015 0.000 1.485 35 T CA 0.292 62.384 62.100 -0.013 0.000 0.997 35 T CB 1.355 70.213 68.868 -0.017 0.000 1.504 35 T HN 1.084 nan 8.240 nan 0.000 0.497 36 T N -1.119 113.428 114.554 -0.011 0.000 2.663 36 T HA 0.669 5.019 4.350 -0.000 0.000 0.297 36 T C 0.105 174.798 174.700 -0.011 0.000 1.505 36 T CA 0.371 62.462 62.100 -0.014 0.000 1.024 36 T CB 0.681 69.540 68.868 -0.015 0.000 1.865 36 T HN 1.157 nan 8.240 nan 0.000 0.453 37 T N -1.855 112.692 114.554 -0.013 0.000 2.797 37 T HA 0.625 4.975 4.350 -0.000 0.000 0.267 37 T C 1.468 176.165 174.700 -0.004 0.000 0.986 37 T CA 0.209 62.304 62.100 -0.009 0.000 0.999 37 T CB 0.807 69.669 68.868 -0.010 0.000 1.508 37 T HN 0.908 nan 8.240 nan 0.000 0.595 38 V N 2.135 122.048 119.914 -0.002 0.000 2.252 38 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 38 V C -0.849 175.249 176.094 0.007 0.000 1.056 38 V CA 2.239 64.540 62.300 0.003 0.000 1.022 38 V CB -1.432 30.393 31.823 0.004 0.000 0.641 38 V HN 0.813 nan 8.190 nan 0.000 0.445 39 P HA -0.233 nan 4.420 nan 0.000 0.212 39 P C 1.600 178.907 177.300 0.012 0.000 0.907 39 P CA 2.136 65.239 63.100 0.004 0.000 0.993 39 P CB -0.424 31.268 31.700 -0.014 0.000 0.646 40 K N 0.106 120.497 120.400 -0.015 0.000 2.127 40 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 40 K C 1.944 178.571 176.600 0.046 0.000 1.050 40 K CA 2.439 58.724 56.287 -0.004 0.000 0.929 40 K CB -2.071 30.396 32.500 -0.056 0.000 0.715 40 K HN 0.197 nan 8.250 nan 0.000 0.457 41 A N 2.124 124.957 122.820 0.022 0.000 1.862 41 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 41 A C 2.291 179.892 177.584 0.027 0.000 1.251 41 A CA 2.609 54.657 52.037 0.018 0.000 0.673 41 A CB -0.742 18.263 19.000 0.009 0.000 0.843 41 A HN 0.457 nan 8.150 nan 0.000 0.458 42 K N -0.792 119.627 120.400 0.032 0.000 1.969 42 K HA -0.146 4.174 4.320 -0.000 0.000 0.223 42 K C 1.452 178.098 176.600 0.076 0.000 1.048 42 K CA 1.394 57.703 56.287 0.038 0.000 0.983 42 K CB -0.392 32.128 32.500 0.035 0.000 0.738 42 K HN 0.359 nan 8.250 nan 0.000 0.446 43 E N 1.103 121.371 120.200 0.113 0.000 2.452 43 E HA -0.141 4.209 4.350 -0.000 0.000 0.209 43 E C 1.244 178.073 176.600 0.383 0.000 1.228 43 E CA 0.657 57.175 56.400 0.197 0.000 0.968 43 E CB -0.135 29.673 29.700 0.179 0.000 0.947 43 E HN 0.311 nan 8.360 nan 0.000 0.564 44 L N -0.852 120.516 121.223 0.242 0.000 2.777 44 L HA 0.089 4.429 4.340 -0.000 0.000 0.172 44 L C 2.085 178.718 176.870 -0.396 0.000 1.179 44 L CA 0.429 55.309 54.840 0.066 0.000 0.859 44 L CB -0.620 41.455 42.059 0.027 0.000 1.269 44 L HN 0.141 nan 8.230 nan 0.000 0.511 45 R N 0.846 121.216 120.500 -0.216 0.000 2.684 45 R HA -0.315 4.025 4.340 -0.000 0.000 0.368 45 R C 1.640 177.800 176.300 -0.232 0.000 0.875 45 R CA 2.339 58.332 56.100 -0.180 0.000 0.352 45 R CB -2.019 28.233 30.300 -0.080 0.000 0.611 45 R HN 0.330 nan 8.270 nan 0.000 0.245 46 G N 0.276 109.004 108.800 -0.120 0.000 2.422 46 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 46 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 46 G C 1.405 176.326 174.900 0.035 0.000 1.140 46 G CA 0.729 45.789 45.100 -0.065 0.000 0.775 46 G HN 0.658 nan 8.290 nan 0.000 0.545 47 F N 2.357 122.355 119.950 0.080 0.000 2.147 47 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 47 F C 2.276 178.168 175.800 0.154 0.000 1.084 47 F CA 1.492 59.555 58.000 0.105 0.000 1.268 47 F CB -1.297 37.764 39.000 0.101 0.000 1.009 47 F HN 0.175 nan 8.300 nan 0.000 0.486 48 V N 0.353 120.155 119.914 -0.187 0.000 2.535 48 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 48 V C 2.059 178.287 176.094 0.224 0.000 1.045 48 V CA 2.042 64.352 62.300 0.016 0.000 1.058 48 V CB -0.841 30.738 31.823 -0.406 0.000 0.689 48 V HN 0.214 nan 8.190 nan 0.000 0.461 49 D N -0.103 120.431 120.400 0.222 0.000 2.200 49 D HA -0.285 4.355 4.640 -0.000 0.000 0.192 49 D C 1.826 178.460 176.300 0.557 0.000 1.008 49 D CA 2.410 56.720 54.000 0.517 0.000 0.872 49 D CB -0.602 40.258 40.800 0.099 0.000 0.923 49 D HN 0.822 nan 8.370 nan 0.000 0.447 50 H N 0.415 119.672 119.070 0.312 0.000 2.280 50 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 50 H C 2.433 177.926 175.328 0.275 0.000 1.064 50 H CA 1.798 58.062 56.048 0.360 0.000 1.208 50 H CB -0.159 29.744 29.762 0.234 0.000 1.365 50 H HN 0.077 nan 8.280 nan 0.000 0.511 51 L N 0.076 121.424 121.223 0.209 0.000 2.011 51 L HA -0.305 4.035 4.340 -0.000 0.000 0.225 51 L C 2.396 179.218 176.870 -0.079 0.000 1.084 51 L CA 1.352 56.179 54.840 -0.023 0.000 0.791 51 L CB -1.252 40.839 42.059 0.052 0.000 0.898 51 L HN 0.298 nan 8.230 nan 0.000 0.440 52 I N 1.519 122.113 120.570 0.039 0.000 2.109 52 I HA -0.380 3.790 4.170 -0.000 0.000 0.233 52 I C 2.964 179.028 176.117 -0.088 0.000 1.005 52 I CA 2.542 63.806 61.300 -0.060 0.000 1.294 52 I CB -2.099 35.813 38.000 -0.146 0.000 1.005 52 I HN 0.624 nan 8.210 nan 0.000 0.392 53 H N 1.245 120.306 119.070 -0.015 0.000 2.518 53 H HA -0.121 4.435 4.556 -0.000 0.000 0.294 53 H C 1.903 177.208 175.328 -0.039 0.000 1.083 53 H CA 1.324 57.380 56.048 0.014 0.000 1.264 53 H CB -0.630 29.212 29.762 0.133 0.000 1.370 53 H HN 0.428 nan 8.280 nan 0.000 0.560 54 L N -0.097 120.760 121.223 -0.610 0.000 2.463 54 L HA 0.263 4.603 4.340 -0.000 0.000 0.219 54 L C 2.638 179.244 176.870 -0.440 0.000 1.088 54 L CA 0.548 55.065 54.840 -0.539 0.000 0.849 54 L CB -0.026 41.658 42.059 -0.626 0.000 1.012 54 L HN 0.265 nan 8.230 nan 0.000 0.468 55 A N 0.857 123.377 122.820 -0.500 0.000 2.238 55 A HA -0.070 4.250 4.320 -0.000 0.000 0.208 55 A C 2.025 179.267 177.584 -0.570 0.000 1.177 55 A CA 0.810 52.305 52.037 -0.903 0.000 0.804 55 A CB -0.242 18.335 19.000 -0.706 0.000 0.823 55 A HN 0.501 nan 8.150 nan 0.000 0.482 56 K N -2.199 118.030 120.400 -0.285 0.000 2.474 56 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 56 K C 1.324 177.882 176.600 -0.070 0.000 1.248 56 K CA -0.476 55.743 56.287 -0.113 0.000 0.946 56 K CB -0.105 32.364 32.500 -0.051 0.000 1.102 56 K HN 0.005 nan 8.250 nan 0.000 0.541 57 R N 1.148 121.593 120.500 -0.092 0.000 2.178 57 R HA -0.161 4.179 4.340 -0.000 0.000 0.257 57 R C 1.548 177.838 176.300 -0.016 0.000 1.163 57 R CA 2.179 58.260 56.100 -0.033 0.000 0.981 57 R CB -0.632 29.652 30.300 -0.026 0.000 0.878 57 R HN 0.699 nan 8.270 nan 0.000 0.454 58 G N -0.276 108.504 108.800 -0.033 0.000 2.483 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.196 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.196 58 G C 0.149 175.049 174.900 0.001 0.000 2.335 58 G CA 0.398 45.497 45.100 -0.002 0.000 1.576 58 G HN 0.421 nan 8.290 nan 0.000 0.499 59 D N 0.776 121.171 120.400 -0.008 0.000 3.165 59 D HA 0.311 4.951 4.640 -0.000 0.000 0.264 59 D C 2.032 178.316 176.300 -0.028 0.000 1.363 59 D CA 0.745 54.742 54.000 -0.005 0.000 1.166 59 D CB -0.621 40.178 40.800 -0.002 0.000 1.291 59 D HN 0.867 nan 8.370 nan 0.000 0.390 60 L N 0.810 122.007 121.223 -0.043 0.000 2.303 60 L HA -0.191 4.149 4.340 -0.000 0.000 0.246 60 L C 2.033 178.848 176.870 -0.091 0.000 1.038 60 L CA 1.647 56.433 54.840 -0.089 0.000 0.928 60 L CB -2.049 39.941 42.059 -0.116 0.000 0.947 60 L HN 0.091 nan 8.230 nan 0.000 0.417 61 H N 0.227 119.244 119.070 -0.087 0.000 2.375 61 H HA -0.311 4.245 4.556 -0.000 0.000 0.289 61 H C 2.106 177.335 175.328 -0.164 0.000 1.121 61 H CA 2.160 58.133 56.048 -0.124 0.000 1.207 61 H CB -0.742 28.924 29.762 -0.161 0.000 1.355 61 H HN 0.676 nan 8.280 nan 0.000 0.486 62 A N 1.688 124.462 122.820 -0.076 0.000 1.970 62 A HA -0.335 3.985 4.320 -0.000 0.000 0.227 62 A C 2.554 180.063 177.584 -0.124 0.000 1.568 62 A CA 2.746 54.654 52.037 -0.215 0.000 0.813 62 A CB -0.557 18.355 19.000 -0.147 0.000 0.833 62 A HN 0.307 nan 8.150 nan 0.000 0.492 63 R N -1.095 119.401 120.500 -0.006 0.000 2.073 63 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 63 R C 2.243 178.553 176.300 0.017 0.000 1.120 63 R CA 1.251 57.384 56.100 0.054 0.000 0.967 63 R CB -0.803 29.537 30.300 0.066 0.000 0.862 63 R HN 0.661 nan 8.270 nan 0.000 0.436 64 R N 0.870 121.365 120.500 -0.010 0.000 2.295 64 R HA -0.207 4.133 4.340 -0.000 0.000 0.265 64 R C 1.732 178.030 176.300 -0.002 0.000 1.203 64 R CA 2.021 58.110 56.100 -0.017 0.000 1.023 64 R CB -0.261 30.008 30.300 -0.053 0.000 0.880 64 R HN 0.258 nan 8.270 nan 0.000 0.481 65 L N -4.624 116.597 121.223 -0.004 0.000 2.854 65 L HA 0.171 4.511 4.340 -0.000 0.000 0.249 65 L C 1.783 178.645 176.870 -0.013 0.000 1.091 65 L CA -0.064 54.767 54.840 -0.015 0.000 0.935 65 L CB -0.331 41.705 42.059 -0.039 0.000 1.367 65 L HN -0.147 nan 8.230 nan 0.000 0.524 66 V N -1.691 118.228 119.914 0.009 0.000 2.407 66 V HA -0.048 4.072 4.120 -0.000 0.000 0.248 66 V C 1.615 177.747 176.094 0.063 0.000 1.055 66 V CA 0.635 62.976 62.300 0.069 0.000 1.049 66 V CB -1.067 30.886 31.823 0.217 0.000 0.662 66 V HN 0.338 nan 8.190 nan 0.000 0.455 67 L N 2.116 123.371 121.223 0.052 0.000 3.783 67 L HA 0.118 4.458 4.340 -0.000 0.000 0.267 67 L C 1.365 178.246 176.870 0.017 0.000 1.502 67 L CA 1.382 56.243 54.840 0.034 0.000 1.111 67 L CB -1.679 40.395 42.059 0.026 0.000 1.424 67 L HN 0.645 nan 8.230 nan 0.000 0.439 68 R N 0.168 120.678 120.500 0.017 0.000 5.225 68 R HA 0.083 4.423 4.340 -0.000 0.000 0.088 68 R C -0.361 175.943 176.300 0.005 0.000 0.705 68 R CA -0.108 55.994 56.100 0.004 0.000 1.064 68 R CB 0.734 31.030 30.300 -0.008 0.000 1.417 68 R HN 0.236 nan 8.270 nan 0.000 0.390 69 D N 0.951 121.356 120.400 0.008 0.000 2.692 69 D HA 0.257 4.897 4.640 -0.000 0.000 0.290 69 D C -0.092 176.225 176.300 0.028 0.000 1.455 69 D CA -0.014 53.993 54.000 0.012 0.000 0.796 69 D CB 1.010 41.808 40.800 -0.004 0.000 1.131 69 D HN 0.208 nan 8.370 nan 0.000 0.467 70 L N 0.863 122.111 121.223 0.041 0.000 2.912 70 L HA 0.256 4.596 4.340 -0.000 0.000 0.240 70 L C 0.106 176.992 176.870 0.026 0.000 1.262 70 L CA -0.177 54.698 54.840 0.058 0.000 1.058 70 L CB -0.494 41.634 42.059 0.117 0.000 1.383 70 L HN -0.222 nan 8.230 nan 0.000 0.512 71 Q N 2.053 121.862 119.800 0.016 0.000 2.362 71 Q HA -0.012 4.328 4.340 -0.000 0.000 0.305 71 Q C -0.437 175.552 176.000 -0.018 0.000 1.120 71 Q CA 0.765 56.568 55.803 0.000 0.000 1.011 71 Q CB -0.045 28.696 28.738 0.006 0.000 1.048 71 Q HN 0.177 nan 8.270 nan 0.000 0.386 72 D N 1.752 122.128 120.400 -0.040 0.000 2.933 72 D HA -0.127 4.513 4.640 -0.000 0.000 0.152 72 D C -0.475 175.756 176.300 -0.115 0.000 1.025 72 D CA 0.027 53.988 54.000 -0.064 0.000 1.250 72 D CB -0.657 40.109 40.800 -0.056 0.000 0.529 72 D HN 0.312 nan 8.370 nan 0.000 0.557 73 V N 4.341 124.185 119.914 -0.117 0.000 2.970 73 V HA -0.129 3.991 4.120 -0.000 0.000 0.260 73 V C 2.162 178.142 176.094 -0.189 0.000 1.100 73 V CA 1.762 63.958 62.300 -0.174 0.000 1.122 73 V CB -0.186 31.569 31.823 -0.115 0.000 0.721 73 V HN 0.439 nan 8.190 nan 0.000 0.483 74 K N 0.398 120.718 120.400 -0.134 0.000 1.974 74 K HA -0.199 4.121 4.320 -0.000 0.000 0.229 74 K C 1.961 178.472 176.600 -0.148 0.000 1.038 74 K CA 2.067 58.283 56.287 -0.117 0.000 1.034 74 K CB -1.125 31.323 32.500 -0.087 0.000 0.742 74 K HN 0.410 nan 8.250 nan 0.000 0.446 75 L N 1.534 122.673 121.223 -0.141 0.000 2.456 75 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 75 L C 2.162 178.902 176.870 -0.217 0.000 1.148 75 L CA 0.238 54.990 54.840 -0.147 0.000 0.825 75 L CB 0.018 42.008 42.059 -0.115 0.000 0.937 75 L HN 0.009 nan 8.230 nan 0.000 0.450 76 V N -0.637 119.087 119.914 -0.316 0.000 3.307 76 V HA -0.069 4.051 4.120 -0.000 0.000 0.253 76 V C 2.442 177.877 176.094 -1.098 0.000 1.149 76 V CA 0.788 62.730 62.300 -0.596 0.000 1.112 76 V CB -0.276 31.245 31.823 -0.504 0.000 0.777 76 V HN 0.512 nan 8.190 nan 0.000 0.464 77 R N 0.618 120.738 120.500 -0.632 0.000 2.075 77 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 77 R C 2.104 178.228 176.300 -0.292 0.000 1.126 77 R CA 1.183 56.998 56.100 -0.474 0.000 0.963 77 R CB -0.411 29.758 30.300 -0.218 0.000 0.858 77 R HN 0.232 nan 8.270 nan 0.000 0.435 78 K N 1.223 121.486 120.400 -0.228 0.000 2.097 78 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 78 K C 1.896 178.451 176.600 -0.075 0.000 1.050 78 K CA 0.892 57.111 56.287 -0.113 0.000 0.938 78 K CB -0.082 32.358 32.500 -0.100 0.000 0.718 78 K HN 0.331 nan 8.250 nan 0.000 0.442 79 L N 0.397 121.536 121.223 -0.140 0.000 2.737 79 L HA 0.026 4.366 4.340 -0.000 0.000 0.246 79 L C 1.174 178.327 176.870 0.471 0.000 1.153 79 L CA 0.503 55.355 54.840 0.020 0.000 0.920 79 L CB -0.450 41.598 42.059 -0.018 0.000 1.090 79 L HN 0.113 nan 8.230 nan 0.000 0.430 80 F N -0.523 119.386 119.950 -0.068 0.000 2.834 80 F HA 0.038 4.565 4.527 -0.000 0.000 0.332 80 F C 1.114 176.894 175.800 -0.033 0.000 1.056 80 F CA -0.270 57.700 58.000 -0.051 0.000 1.178 80 F CB 0.718 39.694 39.000 -0.040 0.000 1.037 80 F HN 0.234 nan 8.300 nan 0.000 0.580 81 D N -0.946 119.546 120.400 0.153 0.000 2.516 81 D HA -0.023 4.617 4.640 -0.000 0.000 0.241 81 D C 0.947 177.279 176.300 0.053 0.000 1.246 81 D CA 0.054 54.104 54.000 0.083 0.000 0.808 81 D CB -0.236 40.603 40.800 0.064 0.000 1.147 81 D HN 0.432 nan 8.370 nan 0.000 0.527 82 E N 0.400 120.627 120.200 0.044 0.000 2.419 82 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 82 E C 1.419 178.041 176.600 0.037 0.000 0.920 82 E CA -0.311 56.108 56.400 0.030 0.000 1.085 82 E CB -0.138 29.563 29.700 0.002 0.000 1.084 82 E HN 0.006 nan 8.360 nan 0.000 0.490 83 I N 2.201 122.763 120.570 -0.012 0.000 2.333 83 I HA -0.059 4.111 4.170 -0.000 0.000 0.246 83 I C 2.681 178.776 176.117 -0.037 0.000 1.106 83 I CA 1.230 62.451 61.300 -0.131 0.000 1.411 83 I CB -1.190 36.640 38.000 -0.284 0.000 1.082 83 I HN 0.313 nan 8.210 nan 0.000 0.420 84 A N 2.302 125.137 122.820 0.026 0.000 1.877 84 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 84 A C 0.046 177.671 177.584 0.069 0.000 1.301 84 A CA 2.692 54.747 52.037 0.031 0.000 0.699 84 A CB -2.386 16.642 19.000 0.047 0.000 0.844 84 A HN 0.243 nan 8.150 nan 0.000 0.464 85 P HA -0.242 nan 4.420 nan 0.000 0.213 85 P C 1.559 178.931 177.300 0.120 0.000 1.170 85 P CA 2.098 65.246 63.100 0.081 0.000 0.902 85 P CB -0.336 31.403 31.700 0.065 0.000 0.789 86 R N -1.547 119.058 120.500 0.175 0.000 2.170 86 R HA -0.160 4.179 4.340 -0.000 0.000 0.242 86 R C 0.538 176.978 176.300 0.234 0.000 1.145 86 R CA 1.631 57.859 56.100 0.214 0.000 0.984 86 R CB -1.247 29.238 30.300 0.308 0.000 0.869 86 R HN 0.240 nan 8.270 nan 0.000 0.455 87 Y N -0.164 120.113 120.300 -0.037 0.000 2.736 87 Y HA 0.411 4.961 4.550 -0.000 0.000 0.293 87 Y C 1.283 177.122 175.900 -0.102 0.000 1.062 87 Y CA -1.201 56.845 58.100 -0.091 0.000 1.247 87 Y CB 0.439 38.798 38.460 -0.168 0.000 1.200 87 Y HN -0.017 nan 8.280 nan 0.000 0.552 88 R N 0.814 121.375 120.500 0.101 0.000 2.316 88 R HA 0.053 4.393 4.340 -0.000 0.000 0.201 88 R C -0.524 175.821 176.300 0.075 0.000 0.888 88 R CA 0.726 56.870 56.100 0.072 0.000 1.041 88 R CB 0.330 30.667 30.300 0.061 0.000 1.115 88 R HN 0.507 nan 8.270 nan 0.000 0.559 89 D N 0.853 121.289 120.400 0.061 0.000 3.085 89 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 89 D C -0.078 176.260 176.300 0.064 0.000 1.232 89 D CA -0.164 53.866 54.000 0.051 0.000 0.913 89 D CB 0.101 40.918 40.800 0.028 0.000 1.108 89 D HN 0.029 nan 8.370 nan 0.000 0.468 90 R N -0.607 119.962 120.500 0.115 0.000 2.902 90 R HA 0.597 4.937 4.340 -0.000 0.000 0.264 90 R C -1.129 175.294 176.300 0.204 0.000 1.059 90 R CA -1.043 55.157 56.100 0.166 0.000 0.935 90 R CB 1.161 31.630 30.300 0.281 0.000 1.325 90 R HN -0.076 nan 8.270 nan 0.000 0.438 91 Q N -0.151 119.747 119.800 0.164 0.000 2.598 91 Q HA 0.366 4.706 4.340 -0.000 0.000 0.237 91 Q C -0.725 175.169 176.000 -0.177 0.000 0.914 91 Q CA 0.629 56.459 55.803 0.046 0.000 1.065 91 Q CB 2.083 30.824 28.738 0.005 0.000 1.586 91 Q HN 0.928 nan 8.270 nan 0.000 0.484 92 G N 1.525 110.071 108.800 -0.423 0.000 2.384 92 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.200 92 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.200 92 G C -0.180 174.196 174.900 -0.872 0.000 1.205 92 G CA -0.240 44.565 45.100 -0.492 0.000 1.116 92 G HN 0.824 nan 8.290 nan 0.000 0.547 93 G N 0.002 108.495 108.800 -0.511 0.000 2.389 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.287 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.287 93 G C 0.231 174.928 174.900 -0.339 0.000 1.126 93 G CA 0.829 45.678 45.100 -0.419 0.000 1.073 93 G HN 1.259 nan 8.290 nan 0.000 0.429 94 Y N 0.502 120.802 120.300 -0.000 0.000 2.660 94 Y HA 0.304 4.854 4.550 -0.000 0.000 0.254 94 Y C 1.019 176.938 175.900 0.031 0.000 1.176 94 Y CA -1.519 56.587 58.100 0.010 0.000 1.195 94 Y CB -1.125 37.360 38.460 0.042 0.000 1.190 94 Y HN 0.405 nan 8.280 nan 0.000 0.535 95 T N -0.492 114.189 114.554 0.212 0.000 2.758 95 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 95 T C -0.181 174.557 174.700 0.063 0.000 0.981 95 T CA -0.835 61.350 62.100 0.141 0.000 0.965 95 T CB 1.769 70.690 68.868 0.088 0.000 0.927 95 T HN 0.091 nan 8.240 nan 0.000 0.448 96 R N 2.557 123.095 120.500 0.063 0.000 2.221 96 R HA 0.607 4.947 4.340 -0.000 0.000 0.327 96 R C -1.115 175.200 176.300 0.025 0.000 1.033 96 R CA -0.458 55.663 56.100 0.035 0.000 0.887 96 R CB 1.282 31.604 30.300 0.037 0.000 1.057 96 R HN 0.604 nan 8.270 nan 0.000 0.455 97 V N 5.438 125.359 119.914 0.011 0.000 2.817 97 V HA 0.452 4.572 4.120 -0.000 0.000 0.303 97 V C -0.957 175.138 176.094 0.002 0.000 1.151 97 V CA -0.734 61.569 62.300 0.006 0.000 0.929 97 V CB 2.320 34.143 31.823 -0.000 0.000 1.030 97 V HN 0.518 nan 8.190 nan 0.000 0.427 98 L N 2.884 124.109 121.223 0.003 0.000 2.502 98 L HA 0.622 4.962 4.340 -0.000 0.000 0.253 98 L C -0.161 176.710 176.870 0.000 0.000 1.070 98 L CA -0.751 54.089 54.840 0.001 0.000 0.871 98 L CB 1.502 43.562 42.059 0.001 0.000 1.487 98 L HN 0.353 nan 8.230 nan 0.000 0.408 99 K N 1.057 121.457 120.400 -0.000 0.000 2.355 99 K HA 0.454 4.774 4.320 -0.000 0.000 0.270 99 K C -0.735 175.865 176.600 -0.001 0.000 1.003 99 K CA 0.113 56.400 56.287 -0.001 0.000 0.957 99 K CB 0.449 32.948 32.500 -0.001 0.000 0.939 99 K HN 0.429 nan 8.250 nan 0.000 0.482 100 L N 0.856 122.079 121.223 -0.001 0.000 2.341 100 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 100 L C 0.070 176.939 176.870 -0.002 0.000 1.022 100 L CA -1.297 53.542 54.840 -0.002 0.000 0.844 100 L CB 1.295 43.353 42.059 -0.003 0.000 1.436 100 L HN 0.588 nan 8.230 nan 0.000 0.483 101 A N 1.037 123.856 122.820 -0.002 0.000 2.491 101 A HA 0.330 4.650 4.320 -0.000 0.000 0.261 101 A C 0.127 177.709 177.584 -0.002 0.000 1.101 101 A CA 0.224 52.259 52.037 -0.002 0.000 0.772 101 A CB -0.073 18.926 19.000 -0.002 0.000 1.043 101 A HN 0.731 nan 8.150 nan 0.000 0.501 102 E N 0.914 121.113 120.200 -0.002 0.000 9.193 102 E HA -0.234 4.116 4.350 -0.000 0.000 0.365 102 E C -0.098 176.501 176.600 -0.002 0.000 1.429 102 E CA 1.321 57.720 56.400 -0.002 0.000 2.483 102 E CB 0.074 29.773 29.700 -0.002 0.000 1.074 102 E HN 0.669 nan 8.360 nan 0.000 0.411 103 R N 2.104 122.604 120.500 -0.001 0.000 2.752 103 R HA 0.173 4.513 4.340 -0.000 0.000 0.279 103 R C 1.322 177.621 176.300 -0.002 0.000 1.212 103 R CA 0.641 56.740 56.100 -0.001 0.000 1.169 103 R CB -0.442 29.858 30.300 -0.001 0.000 1.286 103 R HN 0.625 nan 8.270 nan 0.000 0.564 104 R N 1.242 121.741 120.500 -0.002 0.000 3.869 104 R HA -0.398 3.942 4.340 -0.000 0.000 0.424 104 R C 0.681 176.979 176.300 -0.002 0.000 0.241 104 R CA 3.010 59.108 56.100 -0.003 0.000 1.351 104 R CB -0.540 29.758 30.300 -0.003 0.000 0.979 104 R HN 0.460 nan 8.270 nan 0.000 0.572 105 R N -2.770 117.728 120.500 -0.002 0.000 4.109 105 R HA 0.125 4.465 4.340 -0.000 0.000 0.101 105 R C 2.009 178.309 176.300 -0.001 0.000 0.690 105 R CA 0.432 56.531 56.100 -0.002 0.000 1.473 105 R CB -0.517 29.782 30.300 -0.002 0.000 1.608 105 R HN 0.514 nan 8.270 nan 0.000 0.431 106 G N 0.805 109.604 108.800 -0.002 0.000 2.470 106 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 106 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 106 G C -0.145 174.755 174.900 -0.000 0.000 1.121 106 G CA 1.786 46.885 45.100 -0.001 0.000 0.766 106 G HN 0.497 nan 8.290 nan 0.000 0.553 107 D N -2.264 118.136 120.400 -0.000 0.000 2.494 107 D HA 0.386 5.026 4.640 -0.000 0.000 0.102 107 D C 0.755 177.055 176.300 0.000 0.000 1.379 107 D CA 0.343 54.344 54.000 0.000 0.000 1.455 107 D CB -0.196 40.604 40.800 0.001 0.000 2.220 107 D HN 0.114 nan 8.370 nan 0.000 0.198 108 G N -0.114 108.686 108.800 -0.000 0.000 4.341 108 G HA2 0.513 4.473 3.960 -0.000 0.000 0.251 108 G HA3 0.513 4.473 3.960 -0.000 0.000 0.251 108 G C -0.298 174.602 174.900 -0.001 0.000 1.036 108 G CA -0.014 45.086 45.100 -0.000 0.000 0.708 108 G HN 0.514 nan 8.290 nan 0.000 0.510 109 A N 2.399 125.217 122.820 -0.002 0.000 2.513 109 A HA 0.226 4.546 4.320 -0.000 0.000 0.293 109 A C -0.651 176.932 177.584 -0.003 0.000 1.260 109 A CA 0.058 52.093 52.037 -0.003 0.000 1.059 109 A CB -0.056 18.941 19.000 -0.004 0.000 0.913 109 A HN 0.325 nan 8.150 nan 0.000 0.542 110 P HA 0.126 nan 4.420 nan 0.000 0.258 110 P C -0.043 177.256 177.300 -0.002 0.000 1.403 110 P CA -0.217 62.882 63.100 -0.001 0.000 0.826 110 P CB -0.093 31.607 31.700 0.000 0.000 1.414 111 L N 0.563 121.784 121.223 -0.004 0.000 2.483 111 L HA 0.323 4.663 4.340 -0.000 0.000 0.277 111 L C 1.107 177.975 176.870 -0.003 0.000 1.248 111 L CA 0.693 55.530 54.840 -0.005 0.000 0.825 111 L CB -0.456 41.598 42.059 -0.008 0.000 1.096 111 L HN 0.093 nan 8.230 nan 0.000 0.512 112 A N 0.863 123.681 122.820 -0.003 0.000 2.610 112 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 112 A C -1.343 176.241 177.584 -0.000 0.000 1.086 112 A CA -0.663 51.374 52.037 -0.001 0.000 0.677 112 A CB 0.961 19.961 19.000 0.000 0.000 1.278 112 A HN 0.567 nan 8.150 nan 0.000 0.414 113 L N 1.535 122.759 121.223 0.002 0.000 2.455 113 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 113 L C -1.076 175.800 176.870 0.010 0.000 1.174 113 L CA 0.569 55.413 54.840 0.006 0.000 0.869 113 L CB 0.518 42.582 42.059 0.008 0.000 1.130 113 L HN 0.455 nan 8.230 nan 0.000 0.474 114 V N 6.297 126.219 119.914 0.013 0.000 2.385 114 V HA 0.437 4.557 4.120 -0.000 0.000 0.277 114 V C -0.186 175.928 176.094 0.034 0.000 1.012 114 V CA -0.567 61.745 62.300 0.020 0.000 0.832 114 V CB 1.247 33.080 31.823 0.016 0.000 1.028 114 V HN 0.932 nan 8.190 nan 0.000 0.436 115 E N 3.495 123.721 120.200 0.044 0.000 2.458 115 E HA 0.601 4.951 4.350 -0.000 0.000 0.278 115 E C -0.282 176.371 176.600 0.088 0.000 1.004 115 E CA -1.023 55.415 56.400 0.065 0.000 0.823 115 E CB 1.566 31.303 29.700 0.062 0.000 1.396 115 E HN 0.044 nan 8.360 nan 0.000 0.463 116 L N 0.233 121.531 121.223 0.124 0.000 1.932 116 L HA -0.073 4.266 4.340 -0.000 0.000 0.217 116 L C 1.959 178.946 176.870 0.196 0.000 1.077 116 L CA 2.317 57.286 54.840 0.216 0.000 0.765 116 L CB -1.252 41.005 42.059 0.329 0.000 0.888 116 L HN 0.742 nan 8.230 nan 0.000 0.433 117 V N -3.816 116.183 119.914 0.142 0.000 6.310 117 V HA -0.089 4.031 4.120 -0.000 0.000 0.088 117 V C 0.139 176.246 176.094 0.022 0.000 1.099 117 V CA -0.005 62.328 62.300 0.055 0.000 0.861 117 V CB -0.705 31.124 31.823 0.009 0.000 0.659 117 V HN 0.394 nan 8.190 nan 0.000 0.748 118 E N 0.000 120.187 120.200 -0.021 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 118 E CB 0.000 29.628 29.700 -0.119 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440