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 3ohj_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 0.000 176.174 176.300 -0.211 0.000 0.893 2 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 2 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 3 H N 2.458 121.528 119.070 0.001 0.000 2.589 3 H HA 0.609 5.165 4.556 -0.000 0.000 0.351 3 H C -0.131 175.197 175.328 0.001 0.000 1.074 3 H CA -0.841 55.208 56.048 0.001 0.000 1.203 3 H CB 1.999 31.762 29.762 0.002 0.000 1.558 3 H HN 0.493 nan 8.280 nan 0.000 0.522 4 L N 2.143 123.448 121.223 0.136 0.000 1.270 4 L HA -0.145 4.195 4.340 -0.000 0.000 0.500 4 L C 0.145 177.041 176.870 0.044 0.000 0.781 4 L CA 0.356 55.236 54.840 0.066 0.000 2.172 4 L CB -0.889 41.201 42.059 0.052 0.000 1.222 4 L HN 0.373 nan 8.230 nan 0.000 0.475 5 K N 1.809 122.238 120.400 0.049 0.000 2.678 5 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 5 K C 0.811 177.423 176.600 0.019 0.000 1.031 5 K CA 0.939 57.244 56.287 0.030 0.000 0.961 5 K CB -0.522 31.997 32.500 0.031 0.000 0.793 5 K HN 0.750 nan 8.250 nan 0.000 0.492 6 S N -1.990 113.721 115.700 0.018 0.000 2.638 6 S HA 0.728 5.198 4.470 -0.000 0.000 0.302 6 S C 0.357 174.961 174.600 0.007 0.000 1.096 6 S CA -0.959 57.248 58.200 0.011 0.000 0.953 6 S CB 1.761 64.967 63.200 0.010 0.000 1.107 6 S HN 0.123 nan 8.310 nan 0.000 0.503 7 G N 0.787 109.590 108.800 0.005 0.000 2.503 7 G HA2 0.430 4.390 3.960 -0.000 0.000 0.257 7 G HA3 0.430 4.390 3.960 -0.000 0.000 0.257 7 G C 0.270 175.175 174.900 0.008 0.000 1.214 7 G CA -0.724 44.378 45.100 0.003 0.000 0.839 7 G HN 0.554 nan 8.290 nan 0.000 0.559 8 R N 0.109 120.613 120.500 0.006 0.000 3.160 8 R HA -0.039 4.301 4.340 -0.000 0.000 0.289 8 R C 1.199 177.517 176.300 0.029 0.000 1.014 8 R CA 0.307 56.414 56.100 0.011 0.000 1.188 8 R CB 0.056 30.354 30.300 -0.003 0.000 1.177 8 R HN 0.801 nan 8.270 nan 0.000 0.523 9 K N 0.427 120.846 120.400 0.032 0.000 2.149 9 K HA 0.385 4.705 4.320 -0.000 0.000 0.245 9 K C -0.366 176.271 176.600 0.061 0.000 1.024 9 K CA -0.212 56.097 56.287 0.035 0.000 0.899 9 K CB 0.379 32.895 32.500 0.027 0.000 1.038 9 K HN 0.372 nan 8.250 nan 0.000 0.496 10 L N 0.865 122.106 121.223 0.031 0.000 2.973 10 L HA 0.221 4.561 4.340 -0.000 0.000 0.254 10 L C -0.810 176.034 176.870 -0.042 0.000 0.947 10 L CA -0.692 54.154 54.840 0.010 0.000 1.064 10 L CB 1.289 43.356 42.059 0.013 0.000 1.534 10 L HN 0.765 nan 8.230 nan 0.000 0.504 11 N N 2.290 120.939 118.700 -0.086 0.000 2.476 11 N HA 0.586 5.326 4.740 -0.000 0.000 0.287 11 N C -0.225 175.153 175.510 -0.219 0.000 1.262 11 N CA -0.245 52.727 53.050 -0.130 0.000 0.980 11 N CB 1.078 39.485 38.487 -0.133 0.000 1.163 11 N HN 0.571 nan 8.380 nan 0.000 0.592 12 R N -1.408 118.939 120.500 -0.255 0.000 3.577 12 R HA -0.243 4.097 4.340 -0.000 0.000 0.589 12 R C -0.451 175.709 176.300 -0.233 0.000 0.309 12 R CA 0.859 56.731 56.100 -0.379 0.000 1.817 12 R CB -1.285 28.557 30.300 -0.763 0.000 1.018 12 R HN 0.870 nan 8.270 nan 0.000 0.587 13 H N -0.488 118.548 119.070 -0.056 0.000 2.534 13 H HA 0.377 4.932 4.556 -0.000 0.000 0.364 13 H C 1.217 176.532 175.328 -0.021 0.000 1.328 13 H CA -0.352 55.682 56.048 -0.023 0.000 1.415 13 H CB 0.528 30.294 29.762 0.007 0.000 1.573 13 H HN 0.620 nan 8.280 nan 0.000 0.601 14 S N 0.396 116.238 115.700 0.236 0.000 2.369 14 S HA -0.344 4.126 4.470 -0.000 0.000 0.225 14 S C 2.270 176.962 174.600 0.154 0.000 1.043 14 S CA 2.022 60.303 58.200 0.134 0.000 1.074 14 S CB -1.333 61.928 63.200 0.103 0.000 0.962 14 S HN 0.860 nan 8.310 nan 0.000 0.433 15 S N 2.107 118.005 115.700 0.330 0.000 2.359 15 S HA -0.309 4.161 4.470 -0.000 0.000 0.224 15 S C 2.064 176.745 174.600 0.135 0.000 1.035 15 S CA 1.615 59.951 58.200 0.227 0.000 1.018 15 S CB -1.138 62.215 63.200 0.254 0.000 0.876 15 S HN 0.720 nan 8.310 nan 0.000 0.448 16 H N 2.065 121.070 119.070 -0.108 0.000 2.276 16 H HA 0.099 4.655 4.556 -0.000 0.000 0.301 16 H C 2.428 177.573 175.328 -0.305 0.000 1.073 16 H CA 2.171 58.041 56.048 -0.297 0.000 1.311 16 H CB -0.787 28.570 29.762 -0.674 0.000 1.379 16 H HN 0.483 nan 8.280 nan 0.000 0.494 17 R N 0.023 120.377 120.500 -0.244 0.000 2.154 17 R HA -0.126 4.214 4.340 -0.000 0.000 0.248 17 R C 2.643 178.603 176.300 -0.566 0.000 1.155 17 R CA 1.356 57.176 56.100 -0.467 0.000 0.979 17 R CB -0.313 29.753 30.300 -0.389 0.000 0.869 17 R HN 0.371 nan 8.270 nan 0.000 0.452 18 L N -0.262 120.810 121.223 -0.251 0.000 2.007 18 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 18 L C 2.437 179.223 176.870 -0.141 0.000 1.073 18 L CA 1.493 56.239 54.840 -0.156 0.000 0.744 18 L CB -0.688 41.375 42.059 0.007 0.000 0.898 18 L HN 0.326 nan 8.230 nan 0.000 0.435 19 A N 0.176 122.960 122.820 -0.061 0.000 1.909 19 A HA -0.350 3.970 4.320 -0.000 0.000 0.221 19 A C 2.150 179.690 177.584 -0.074 0.000 1.223 19 A CA 2.507 54.522 52.037 -0.037 0.000 0.658 19 A CB -1.203 17.776 19.000 -0.036 0.000 0.831 19 A HN 0.489 nan 8.150 nan 0.000 0.462 20 L N -1.088 120.060 121.223 -0.126 0.000 1.971 20 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 20 L C 2.428 179.203 176.870 -0.158 0.000 1.072 20 L CA 2.321 57.068 54.840 -0.156 0.000 0.758 20 L CB -1.097 40.796 42.059 -0.277 0.000 0.889 20 L HN 0.573 nan 8.230 nan 0.000 0.433 21 Y N -0.568 119.544 120.300 -0.314 0.000 2.165 21 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 21 Y C 2.709 178.256 175.900 -0.589 0.000 1.155 21 Y CA 1.054 58.773 58.100 -0.635 0.000 1.164 21 Y CB -0.304 37.429 38.460 -1.212 0.000 0.978 21 Y HN 0.206 nan 8.280 nan 0.000 0.513 22 R N 0.639 121.013 120.500 -0.211 0.000 2.082 22 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 22 R C 1.911 178.257 176.300 0.078 0.000 1.136 22 R CA 2.061 58.206 56.100 0.076 0.000 0.935 22 R CB -0.700 29.678 30.300 0.131 0.000 0.842 22 R HN 0.515 nan 8.270 nan 0.000 0.430 23 N N 0.302 119.022 118.700 0.033 0.000 2.091 23 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 23 N C 1.917 177.460 175.510 0.056 0.000 1.021 23 N CA 1.212 54.287 53.050 0.041 0.000 0.862 23 N CB -0.105 38.396 38.487 0.023 0.000 1.018 23 N HN 0.348 nan 8.380 nan 0.000 0.429 24 Q N 0.774 120.603 119.800 0.048 0.000 2.050 24 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 24 Q C 2.427 178.487 176.000 0.101 0.000 0.980 24 Q CA 1.259 57.104 55.803 0.070 0.000 0.840 24 Q CB -0.304 28.472 28.738 0.063 0.000 0.898 24 Q HN 0.422 nan 8.270 nan 0.000 0.424 25 A N 2.163 125.067 122.820 0.139 0.000 1.884 25 A HA -0.289 4.030 4.320 -0.000 0.000 0.219 25 A C 2.101 179.765 177.584 0.133 0.000 1.197 25 A CA 2.116 54.273 52.037 0.201 0.000 0.637 25 A CB -0.566 18.654 19.000 0.366 0.000 0.827 25 A HN 0.283 nan 8.150 nan 0.000 0.450 26 K N -0.322 120.144 120.400 0.111 0.000 2.020 26 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 26 K C 2.451 179.069 176.600 0.031 0.000 1.050 26 K CA 1.709 58.034 56.287 0.065 0.000 0.929 26 K CB -0.376 32.156 32.500 0.054 0.000 0.714 26 K HN 0.461 nan 8.250 nan 0.000 0.443 27 S N 1.680 117.415 115.700 0.057 0.000 2.359 27 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 27 S C 1.884 176.542 174.600 0.098 0.000 1.038 27 S CA 1.187 59.439 58.200 0.087 0.000 1.051 27 S CB -0.414 62.875 63.200 0.148 0.000 0.944 27 S HN 0.255 nan 8.310 nan 0.000 0.433 28 L N 0.813 122.101 121.223 0.108 0.000 1.989 28 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 28 L C 1.768 178.688 176.870 0.084 0.000 1.071 28 L CA 1.450 56.356 54.840 0.111 0.000 0.749 28 L CB -0.366 41.757 42.059 0.106 0.000 0.890 28 L HN 0.288 nan 8.230 nan 0.000 0.431 29 L N -0.562 120.698 121.223 0.062 0.000 2.633 29 L HA -0.107 4.232 4.340 -0.000 0.000 0.235 29 L C 2.122 178.986 176.870 -0.009 0.000 1.163 29 L CA 1.343 56.209 54.840 0.043 0.000 0.859 29 L CB -1.020 41.069 42.059 0.050 0.000 0.973 29 L HN 0.214 nan 8.230 nan 0.000 0.451 30 T N -2.920 111.584 114.554 -0.083 0.000 3.000 30 T HA 0.093 4.442 4.350 -0.000 0.000 0.248 30 T C 1.360 175.917 174.700 -0.238 0.000 1.034 30 T CA 0.331 62.294 62.100 -0.229 0.000 1.060 30 T CB 0.279 68.868 68.868 -0.467 0.000 0.983 30 T HN 0.275 nan 8.240 nan 0.000 0.482 31 H N -0.924 118.171 119.070 0.042 0.000 3.205 31 H HA 0.354 4.910 4.556 -0.000 0.000 0.252 31 H C 1.965 177.317 175.328 0.039 0.000 1.015 31 H CA 0.730 56.800 56.048 0.036 0.000 1.192 31 H CB 0.772 30.554 29.762 0.034 0.000 1.474 31 H HN 0.442 nan 8.280 nan 0.000 0.484 32 G N 1.405 110.301 108.800 0.160 0.000 2.347 32 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.247 32 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.247 32 G C 0.502 175.466 174.900 0.108 0.000 1.037 32 G CA 0.376 45.547 45.100 0.119 0.000 0.622 32 G HN 0.384 nan 8.290 nan 0.000 0.521 33 R N -0.691 119.875 120.500 0.110 0.000 2.673 33 R HA 0.784 5.124 4.340 -0.000 0.000 0.281 33 R C -1.434 174.912 176.300 0.076 0.000 0.991 33 R CA -0.795 55.351 56.100 0.076 0.000 0.896 33 R CB 2.081 32.411 30.300 0.050 0.000 1.201 33 R HN 0.192 nan 8.270 nan 0.000 0.457 34 I N 0.236 120.842 120.570 0.060 0.000 2.913 34 I HA 0.340 4.510 4.170 -0.000 0.000 0.302 34 I C -0.965 175.171 176.117 0.031 0.000 1.246 34 I CA -0.204 61.127 61.300 0.051 0.000 1.010 34 I CB 2.911 40.960 38.000 0.081 0.000 1.259 34 I HN 0.530 nan 8.210 nan 0.000 0.434 35 T N 4.739 119.304 114.554 0.018 0.000 2.779 35 T HA 0.800 5.150 4.350 -0.000 0.000 0.280 35 T C -0.259 174.450 174.700 0.016 0.000 0.987 35 T CA -0.444 61.664 62.100 0.014 0.000 0.966 35 T CB 1.153 70.023 68.868 0.003 0.000 0.933 35 T HN 0.759 nan 8.240 nan 0.000 0.442 36 T N -1.028 113.535 114.554 0.016 0.000 2.572 36 T HA 0.633 4.983 4.350 -0.000 0.000 0.274 36 T C 0.137 174.843 174.700 0.010 0.000 0.949 36 T CA -0.961 61.148 62.100 0.015 0.000 1.126 36 T CB 0.516 69.397 68.868 0.021 0.000 1.478 36 T HN 0.583 nan 8.240 nan 0.000 0.492 37 T N -0.440 114.119 114.554 0.009 0.000 2.910 37 T HA 0.420 4.770 4.350 -0.000 0.000 0.293 37 T C 1.512 176.215 174.700 0.006 0.000 1.015 37 T CA -0.518 61.585 62.100 0.005 0.000 1.094 37 T CB 0.717 69.586 68.868 0.001 0.000 0.968 37 T HN 0.400 nan 8.240 nan 0.000 0.521 38 V N 3.402 123.318 119.914 0.003 0.000 2.252 38 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 38 V C -0.375 175.720 176.094 0.003 0.000 1.056 38 V CA 1.870 64.171 62.300 0.002 0.000 1.022 38 V CB -1.880 29.942 31.823 -0.000 0.000 0.641 38 V HN 0.753 nan 8.190 nan 0.000 0.445 39 P HA -0.180 nan 4.420 nan 0.000 0.214 39 P C 1.652 178.961 177.300 0.016 0.000 1.163 39 P CA 1.586 64.690 63.100 0.006 0.000 0.889 39 P CB -0.127 31.576 31.700 0.005 0.000 0.790 40 K N -0.696 119.718 120.400 0.023 0.000 2.103 40 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 40 K C 2.082 178.702 176.600 0.033 0.000 1.048 40 K CA 1.521 57.836 56.287 0.047 0.000 0.930 40 K CB -0.626 31.898 32.500 0.039 0.000 0.716 40 K HN 0.082 nan 8.250 nan 0.000 0.444 41 A N 1.891 124.722 122.820 0.017 0.000 1.825 41 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 41 A C 1.954 179.534 177.584 -0.007 0.000 1.206 41 A CA 1.497 53.540 52.037 0.010 0.000 0.609 41 A CB -0.513 18.493 19.000 0.011 0.000 0.851 41 A HN 0.137 nan 8.150 nan 0.000 0.445 42 K N -0.778 119.617 120.400 -0.009 0.000 2.163 42 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 42 K C 2.019 178.595 176.600 -0.041 0.000 1.048 42 K CA 2.160 58.435 56.287 -0.021 0.000 0.928 42 K CB -0.094 32.396 32.500 -0.016 0.000 0.716 42 K HN 0.569 nan 8.250 nan 0.000 0.459 43 E N 0.482 120.652 120.200 -0.051 0.000 2.122 43 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 43 E C 1.730 178.210 176.600 -0.200 0.000 0.977 43 E CA 0.459 56.782 56.400 -0.128 0.000 0.820 43 E CB -0.041 29.595 29.700 -0.107 0.000 0.770 43 E HN 0.203 nan 8.360 nan 0.000 0.462 44 L N 0.958 122.109 121.223 -0.119 0.000 2.012 44 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 44 L C 2.393 179.261 176.870 -0.003 0.000 1.073 44 L CA 2.119 56.916 54.840 -0.072 0.000 0.748 44 L CB -0.423 41.642 42.059 0.011 0.000 0.891 44 L HN 0.226 nan 8.230 nan 0.000 0.431 45 R N -0.303 120.191 120.500 -0.012 0.000 2.154 45 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 45 R C 2.186 178.491 176.300 0.009 0.000 1.121 45 R CA 1.747 57.847 56.100 0.001 0.000 0.915 45 R CB -1.905 28.380 30.300 -0.025 0.000 0.856 45 R HN 0.329 nan 8.270 nan 0.000 0.431 46 G N 0.471 109.258 108.800 -0.022 0.000 2.513 46 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 46 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 46 G C 1.358 176.277 174.900 0.031 0.000 1.160 46 G CA 1.029 46.116 45.100 -0.021 0.000 0.767 46 G HN 0.418 nan 8.290 nan 0.000 0.571 47 F N 0.706 120.584 119.950 -0.120 0.000 2.216 47 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 47 F C 2.570 178.386 175.800 0.027 0.000 1.085 47 F CA 1.396 59.349 58.000 -0.077 0.000 1.326 47 F CB 0.093 38.986 39.000 -0.179 0.000 1.027 47 F HN 0.025 nan 8.300 nan 0.000 0.497 48 V N -0.154 119.877 119.914 0.194 0.000 2.446 48 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 48 V C 1.897 178.031 176.094 0.066 0.000 1.039 48 V CA 1.694 64.068 62.300 0.123 0.000 1.045 48 V CB -0.563 31.352 31.823 0.153 0.000 0.681 48 V HN 0.186 nan 8.190 nan 0.000 0.459 49 D N -0.313 120.139 120.400 0.086 0.000 2.177 49 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 49 D C 1.995 178.400 176.300 0.174 0.000 1.002 49 D CA 2.167 56.260 54.000 0.156 0.000 0.845 49 D CB -0.401 40.423 40.800 0.040 0.000 0.960 49 D HN 0.571 nan 8.370 nan 0.000 0.447 50 H N 0.490 119.552 119.070 -0.014 0.000 2.266 50 H HA -0.188 4.368 4.556 -0.000 0.000 0.286 50 H C 2.271 177.578 175.328 -0.035 0.000 1.102 50 H CA 1.970 57.996 56.048 -0.037 0.000 1.182 50 H CB -0.845 28.829 29.762 -0.147 0.000 1.345 50 H HN 0.119 nan 8.280 nan 0.000 0.485 51 L N -0.331 120.782 121.223 -0.183 0.000 1.997 51 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 51 L C 2.668 179.403 176.870 -0.225 0.000 1.074 51 L CA 1.697 56.389 54.840 -0.246 0.000 0.763 51 L CB -0.624 41.353 42.059 -0.137 0.000 0.890 51 L HN 0.392 nan 8.230 nan 0.000 0.434 52 I N -0.942 119.534 120.570 -0.158 0.000 2.052 52 I HA -0.423 3.747 4.170 -0.000 0.000 0.235 52 I C 2.507 178.431 176.117 -0.321 0.000 1.046 52 I CA 1.932 63.080 61.300 -0.255 0.000 1.308 52 I CB -1.630 36.169 38.000 -0.334 0.000 1.031 52 I HN 0.457 nan 8.210 nan 0.000 0.395 53 H N 0.929 119.815 119.070 -0.308 0.000 2.368 53 H HA -0.226 4.330 4.556 -0.000 0.000 0.292 53 H C 2.253 177.430 175.328 -0.251 0.000 1.117 53 H CA 1.837 57.761 56.048 -0.207 0.000 1.231 53 H CB 0.220 29.997 29.762 0.024 0.000 1.359 53 H HN 0.146 nan 8.280 nan 0.000 0.490 54 L N 0.285 121.331 121.223 -0.295 0.000 2.017 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 54 L C 2.996 179.631 176.870 -0.390 0.000 1.073 54 L CA 1.614 56.272 54.840 -0.304 0.000 0.745 54 L CB -1.753 40.126 42.059 -0.301 0.000 0.894 54 L HN 0.271 nan 8.230 nan 0.000 0.432 55 A N -0.684 121.753 122.820 -0.639 0.000 2.070 55 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 55 A C 2.355 179.488 177.584 -0.751 0.000 1.159 55 A CA 1.537 52.783 52.037 -1.318 0.000 0.656 55 A CB -0.360 17.786 19.000 -1.424 0.000 0.800 55 A HN 0.269 nan 8.150 nan 0.000 0.453 56 K N 0.411 120.504 120.400 -0.512 0.000 2.009 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 56 K C 1.057 177.481 176.600 -0.293 0.000 1.049 56 K CA 0.984 57.035 56.287 -0.392 0.000 0.929 56 K CB -0.195 32.010 32.500 -0.492 0.000 0.714 56 K HN 0.522 nan 8.250 nan 0.000 0.440 57 R N -1.350 118.981 120.500 -0.281 0.000 2.827 57 R HA 0.077 4.417 4.340 -0.000 0.000 0.269 57 R C 1.207 177.469 176.300 -0.064 0.000 1.048 57 R CA 0.547 56.566 56.100 -0.136 0.000 1.173 57 R CB 0.245 30.493 30.300 -0.087 0.000 1.070 57 R HN 0.453 nan 8.270 nan 0.000 0.498 58 G N 0.445 109.271 108.800 0.043 0.000 2.833 58 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 58 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 58 G C -0.155 174.880 174.900 0.225 0.000 1.075 58 G CA -0.292 44.913 45.100 0.174 0.000 0.799 58 G HN 0.758 nan 8.290 nan 0.000 0.541 59 D N 1.037 121.520 120.400 0.138 0.000 2.515 59 D HA -0.105 4.535 4.640 -0.000 0.000 0.232 59 D C 1.667 178.029 176.300 0.103 0.000 1.157 59 D CA -0.388 53.676 54.000 0.107 0.000 0.871 59 D CB 1.505 42.368 40.800 0.106 0.000 1.200 59 D HN 0.080 nan 8.370 nan 0.000 0.466 60 L N 1.155 122.407 121.223 0.048 0.000 2.349 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 60 L C 2.177 179.092 176.870 0.075 0.000 1.130 60 L CA 1.555 56.397 54.840 0.004 0.000 0.791 60 L CB -0.630 41.425 42.059 -0.007 0.000 0.918 60 L HN 0.584 nan 8.230 nan 0.000 0.444 61 H N -0.582 118.490 119.070 0.003 0.000 2.299 61 H HA -0.126 4.430 4.556 -0.000 0.000 0.302 61 H C 2.166 177.518 175.328 0.041 0.000 1.078 61 H CA 1.062 57.120 56.048 0.016 0.000 1.323 61 H CB 0.234 30.009 29.762 0.020 0.000 1.381 61 H HN 0.544 nan 8.280 nan 0.000 0.498 62 A N 1.492 124.369 122.820 0.094 0.000 1.896 62 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 62 A C 2.431 180.119 177.584 0.174 0.000 1.206 62 A CA 2.015 54.113 52.037 0.102 0.000 0.647 62 A CB -0.901 18.227 19.000 0.214 0.000 0.828 62 A HN 0.449 nan 8.150 nan 0.000 0.455 63 R N -0.852 119.714 120.500 0.111 0.000 2.103 63 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 63 R C 2.565 178.827 176.300 -0.062 0.000 1.132 63 R CA 2.089 58.092 56.100 -0.161 0.000 0.925 63 R CB -0.298 29.733 30.300 -0.449 0.000 0.842 63 R HN 0.574 nan 8.270 nan 0.000 0.430 64 R N -0.129 120.338 120.500 -0.056 0.000 2.091 64 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 64 R C 2.297 178.567 176.300 -0.050 0.000 1.136 64 R CA 1.272 57.350 56.100 -0.038 0.000 0.959 64 R CB -0.381 29.924 30.300 0.008 0.000 0.856 64 R HN 0.154 nan 8.270 nan 0.000 0.437 65 L N 0.044 121.201 121.223 -0.110 0.000 1.976 65 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 65 L C 2.276 179.118 176.870 -0.047 0.000 1.071 65 L CA 1.468 56.237 54.840 -0.118 0.000 0.746 65 L CB -0.690 41.235 42.059 -0.224 0.000 0.890 65 L HN -0.050 nan 8.230 nan 0.000 0.432 66 V N -0.594 119.308 119.914 -0.019 0.000 2.453 66 V HA -0.279 3.840 4.120 -0.000 0.000 0.252 66 V C 2.398 178.513 176.094 0.035 0.000 1.068 66 V CA 0.936 63.245 62.300 0.014 0.000 1.070 66 V CB -0.553 31.340 31.823 0.116 0.000 0.664 66 V HN 0.306 nan 8.190 nan 0.000 0.461 67 L N -0.200 121.036 121.223 0.023 0.000 2.353 67 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 67 L C 2.438 179.326 176.870 0.030 0.000 1.133 67 L CA 1.677 56.528 54.840 0.019 0.000 0.798 67 L CB -1.168 40.886 42.059 -0.009 0.000 0.922 67 L HN 0.353 nan 8.230 nan 0.000 0.445 68 R N -1.036 119.483 120.500 0.032 0.000 2.119 68 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 68 R C 1.529 177.878 176.300 0.082 0.000 1.088 68 R CA 0.910 57.039 56.100 0.049 0.000 0.984 68 R CB 0.070 30.397 30.300 0.045 0.000 0.884 68 R HN 0.387 nan 8.270 nan 0.000 0.447 69 D N 0.645 121.103 120.400 0.097 0.000 2.255 69 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 69 D C 0.813 177.209 176.300 0.160 0.000 0.997 69 D CA 0.515 54.619 54.000 0.173 0.000 0.906 69 D CB -0.204 40.711 40.800 0.191 0.000 1.047 69 D HN -0.005 nan 8.370 nan 0.000 0.458 70 L N 1.106 122.407 121.223 0.130 0.000 2.467 70 L HA 0.091 4.430 4.340 -0.000 0.000 0.270 70 L C 1.267 178.180 176.870 0.072 0.000 1.205 70 L CA 0.048 54.950 54.840 0.102 0.000 0.828 70 L CB 0.404 42.516 42.059 0.088 0.000 1.101 70 L HN -0.049 nan 8.230 nan 0.000 0.479 71 Q N 0.183 120.017 119.800 0.056 0.000 2.391 71 Q HA 0.044 4.384 4.340 -0.000 0.000 0.243 71 Q C -0.157 175.857 176.000 0.024 0.000 0.874 71 Q CA 0.062 55.888 55.803 0.039 0.000 0.950 71 Q CB 0.495 29.255 28.738 0.036 0.000 1.103 71 Q HN 0.667 nan 8.270 nan 0.000 0.544 72 D N -0.224 120.190 120.400 0.023 0.000 2.358 72 D HA 0.019 4.659 4.640 -0.000 0.000 0.258 72 D C 1.000 177.304 176.300 0.006 0.000 1.223 72 D CA 0.057 54.065 54.000 0.012 0.000 0.886 72 D CB 1.295 42.102 40.800 0.011 0.000 1.120 72 D HN -0.022 nan 8.370 nan 0.000 0.482 73 V N 4.677 124.588 119.914 -0.006 0.000 2.233 73 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 73 V C 2.398 178.482 176.094 -0.016 0.000 1.050 73 V CA 1.708 63.995 62.300 -0.022 0.000 1.010 73 V CB -0.699 31.106 31.823 -0.029 0.000 0.637 73 V HN 0.538 nan 8.190 nan 0.000 0.444 74 K N -0.051 120.343 120.400 -0.010 0.000 2.052 74 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 74 K C 2.038 178.641 176.600 0.005 0.000 1.053 74 K CA 1.738 58.022 56.287 -0.005 0.000 0.934 74 K CB -0.853 31.644 32.500 -0.004 0.000 0.717 74 K HN 0.315 nan 8.250 nan 0.000 0.450 75 L N 0.410 121.639 121.223 0.010 0.000 1.994 75 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 75 L C 2.038 178.937 176.870 0.049 0.000 1.071 75 L CA 1.701 56.554 54.840 0.020 0.000 0.745 75 L CB -1.045 41.025 42.059 0.018 0.000 0.892 75 L HN 0.085 nan 8.230 nan 0.000 0.431 76 V N 0.647 120.594 119.914 0.056 0.000 2.380 76 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 76 V C 2.826 179.006 176.094 0.143 0.000 1.063 76 V CA 1.793 64.161 62.300 0.113 0.000 1.055 76 V CB -0.720 31.134 31.823 0.052 0.000 0.657 76 V HN 0.465 nan 8.190 nan 0.000 0.455 77 R N 0.002 120.528 120.500 0.043 0.000 2.103 77 R HA -0.266 4.074 4.340 -0.000 0.000 0.234 77 R C 2.494 178.851 176.300 0.095 0.000 1.132 77 R CA 2.310 58.436 56.100 0.043 0.000 0.925 77 R CB -0.505 29.798 30.300 0.004 0.000 0.842 77 R HN 0.467 nan 8.270 nan 0.000 0.430 78 K N 0.915 121.352 120.400 0.061 0.000 2.059 78 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 78 K C 2.181 178.822 176.600 0.068 0.000 1.050 78 K CA 1.557 57.873 56.287 0.049 0.000 0.927 78 K CB -0.305 32.211 32.500 0.026 0.000 0.714 78 K HN 0.173 nan 8.250 nan 0.000 0.447 79 L N 0.255 121.539 121.223 0.102 0.000 1.990 79 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 79 L C 2.256 179.145 176.870 0.032 0.000 1.072 79 L CA 1.949 56.832 54.840 0.072 0.000 0.755 79 L CB -0.457 41.673 42.059 0.119 0.000 0.889 79 L HN 0.274 nan 8.230 nan 0.000 0.432 80 F N 0.330 120.256 119.950 -0.039 0.000 2.060 80 F HA -0.232 4.295 4.527 0.000 0.000 0.295 80 F C 2.471 178.243 175.800 -0.046 0.000 1.120 80 F CA 1.514 59.486 58.000 -0.047 0.000 1.205 80 F CB -0.290 38.684 39.000 -0.044 0.000 0.986 80 F HN 0.197 nan 8.300 nan 0.000 0.470 81 D N -0.224 120.265 120.400 0.148 0.000 2.103 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 81 D C 1.942 178.249 176.300 0.011 0.000 0.978 81 D CA 1.343 55.381 54.000 0.063 0.000 0.829 81 D CB -0.411 40.417 40.800 0.047 0.000 0.981 81 D HN 0.386 nan 8.370 nan 0.000 0.464 82 E N -0.091 120.111 120.200 0.003 0.000 2.132 82 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 82 E C 2.201 178.761 176.600 -0.067 0.000 0.951 82 E CA -0.019 56.364 56.400 -0.029 0.000 0.843 82 E CB 0.450 30.140 29.700 -0.016 0.000 0.807 82 E HN 0.087 nan 8.360 nan 0.000 0.467 83 I N 1.706 122.244 120.570 -0.053 0.000 2.130 83 I HA -0.162 4.008 4.170 -0.000 0.000 0.232 83 I C 2.660 178.693 176.117 -0.141 0.000 1.064 83 I CA 1.147 62.403 61.300 -0.075 0.000 1.338 83 I CB -1.524 36.480 38.000 0.006 0.000 1.084 83 I HN 0.033 nan 8.210 nan 0.000 0.404 84 A N 2.185 124.930 122.820 -0.125 0.000 1.916 84 A HA -0.241 4.079 4.320 -0.000 0.000 0.224 84 A C 0.237 177.722 177.584 -0.165 0.000 1.366 84 A CA 3.006 54.942 52.037 -0.168 0.000 0.692 84 A CB -2.510 16.320 19.000 -0.284 0.000 0.841 84 A HN 0.334 nan 8.150 nan 0.000 0.480 85 P HA -0.176 nan 4.420 nan 0.000 0.216 85 P C 1.340 178.521 177.300 -0.199 0.000 1.153 85 P CA 1.635 64.652 63.100 -0.138 0.000 0.858 85 P CB -0.244 31.393 31.700 -0.104 0.000 0.789 86 R N -2.003 118.294 120.500 -0.338 0.000 2.174 86 R HA -0.222 4.118 4.340 -0.000 0.000 0.253 86 R C 2.027 178.051 176.300 -0.459 0.000 1.165 86 R CA 1.659 57.467 56.100 -0.487 0.000 0.984 86 R CB -0.749 29.065 30.300 -0.811 0.000 0.873 86 R HN 0.351 nan 8.270 nan 0.000 0.456 87 Y N -1.310 118.956 120.300 -0.057 0.000 2.259 87 Y HA 0.093 4.643 4.550 -0.000 0.000 0.285 87 Y C 2.094 177.997 175.900 0.005 0.000 1.130 87 Y CA -0.056 58.034 58.100 -0.016 0.000 1.144 87 Y CB -0.623 37.756 38.460 -0.134 0.000 1.093 87 Y HN -0.124 nan 8.280 nan 0.000 0.507 88 R N 0.365 120.918 120.500 0.089 0.000 1.896 88 R HA -0.366 3.973 4.340 -0.000 0.000 0.151 88 R C 1.029 177.379 176.300 0.083 0.000 0.916 88 R CA 2.720 58.843 56.100 0.038 0.000 0.266 88 R CB -1.639 28.657 30.300 -0.006 0.000 0.578 88 R HN 0.400 nan 8.270 nan 0.000 0.235 89 D N 0.439 120.890 120.400 0.086 0.000 2.348 89 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 89 D C 0.841 177.219 176.300 0.130 0.000 0.970 89 D CA 0.423 54.476 54.000 0.088 0.000 0.889 89 D CB -0.221 40.615 40.800 0.060 0.000 0.912 89 D HN 0.258 nan 8.370 nan 0.000 0.524 90 R N 1.360 121.987 120.500 0.212 0.000 2.254 90 R HA 0.152 4.492 4.340 -0.000 0.000 0.318 90 R C -0.139 176.320 176.300 0.264 0.000 1.031 90 R CA -0.261 55.983 56.100 0.240 0.000 0.905 90 R CB 0.657 31.171 30.300 0.357 0.000 1.050 90 R HN -0.099 nan 8.270 nan 0.000 0.456 91 Q N 3.526 123.394 119.800 0.113 0.000 2.681 91 Q HA 0.239 4.579 4.340 -0.000 0.000 0.222 91 Q C -0.315 175.605 176.000 -0.133 0.000 1.258 91 Q CA 0.308 56.151 55.803 0.068 0.000 1.014 91 Q CB 0.648 29.407 28.738 0.036 0.000 1.384 91 Q HN 0.972 nan 8.270 nan 0.000 0.570 92 G N 1.287 109.866 108.800 -0.368 0.000 2.860 92 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.553 92 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.553 92 G C 0.404 174.714 174.900 -0.984 0.000 1.439 92 G CA -0.321 44.191 45.100 -0.979 0.000 0.879 92 G HN 1.418 nan 8.290 nan 0.000 0.545 93 G N -1.662 106.612 108.800 -0.876 0.000 2.248 93 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.263 93 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.263 93 G C 0.500 175.108 174.900 -0.487 0.000 1.082 93 G CA 1.002 45.800 45.100 -0.503 0.000 0.863 93 G HN 1.748 nan 8.290 nan 0.000 0.495 94 Y N -0.138 119.993 120.300 -0.281 0.000 2.519 94 Y HA 0.427 4.977 4.550 -0.000 0.000 0.311 94 Y C 1.621 177.337 175.900 -0.308 0.000 1.207 94 Y CA 0.749 58.525 58.100 -0.540 0.000 1.289 94 Y CB 0.563 38.540 38.460 -0.805 0.000 1.059 94 Y HN 0.356 nan 8.280 nan 0.000 0.507 95 T N 0.401 114.903 114.554 -0.087 0.000 2.942 95 T HA 0.474 4.824 4.350 -0.000 0.000 0.327 95 T C -1.664 173.022 174.700 -0.023 0.000 1.360 95 T CA -0.854 61.233 62.100 -0.022 0.000 1.055 95 T CB 1.556 70.419 68.868 -0.008 0.000 1.261 95 T HN 0.242 nan 8.240 nan 0.000 0.485 96 R N 2.911 123.414 120.500 0.004 0.000 2.673 96 R HA 0.808 5.148 4.340 -0.000 0.000 0.281 96 R C -1.976 174.328 176.300 0.006 0.000 0.991 96 R CA -0.616 55.484 56.100 0.001 0.000 0.896 96 R CB 1.935 32.243 30.300 0.014 0.000 1.201 96 R HN 0.462 nan 8.270 nan 0.000 0.457 97 V N 5.834 125.747 119.914 -0.001 0.000 2.487 97 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 97 V C -0.724 175.370 176.094 0.001 0.000 1.028 97 V CA -0.658 61.643 62.300 0.001 0.000 0.860 97 V CB 1.761 33.581 31.823 -0.004 0.000 0.991 97 V HN 0.622 nan 8.190 nan 0.000 0.427 98 L N 5.075 126.301 121.223 0.005 0.000 2.408 98 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 98 L C -0.185 176.687 176.870 0.003 0.000 0.986 98 L CA -0.820 54.022 54.840 0.004 0.000 0.820 98 L CB 2.323 44.385 42.059 0.006 0.000 1.303 98 L HN 0.456 nan 8.230 nan 0.000 0.411 99 K N 3.145 123.546 120.400 0.001 0.000 2.322 99 K HA 0.405 4.724 4.320 -0.000 0.000 0.283 99 K C -0.887 175.714 176.600 0.002 0.000 1.042 99 K CA -0.800 55.488 56.287 0.001 0.000 0.958 99 K CB 1.244 33.744 32.500 -0.001 0.000 0.984 99 K HN 0.193 nan 8.250 nan 0.000 0.473 100 L N 2.146 123.370 121.223 0.002 0.000 2.334 100 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 100 L C 0.676 177.547 176.870 0.001 0.000 1.075 100 L CA -0.311 54.530 54.840 0.002 0.000 0.804 100 L CB 0.856 42.916 42.059 0.002 0.000 1.174 100 L HN 0.749 nan 8.230 nan 0.000 0.438 101 A N 2.870 125.690 122.820 0.000 0.000 2.366 101 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 101 A C -0.140 177.444 177.584 -0.000 0.000 1.084 101 A CA -0.098 51.939 52.037 -0.000 0.000 0.794 101 A CB 0.006 19.006 19.000 -0.000 0.000 1.034 101 A HN 0.825 nan 8.150 nan 0.000 0.491 102 E N -1.139 119.060 120.200 -0.001 0.000 7.835 102 E HA -0.111 4.239 4.350 -0.000 0.000 0.463 102 E C -0.952 175.647 176.600 -0.001 0.000 0.612 102 E CA 0.479 56.879 56.400 -0.001 0.000 1.100 102 E CB -0.332 29.368 29.700 -0.001 0.000 0.976 102 E HN 0.884 nan 8.360 nan 0.000 0.262 103 R N 1.332 121.831 120.500 -0.001 0.000 2.808 103 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 103 R C -0.883 175.416 176.300 -0.001 0.000 0.995 103 R CA -1.337 54.762 56.100 -0.001 0.000 0.917 103 R CB 0.884 31.184 30.300 -0.001 0.000 1.217 103 R HN 0.263 nan 8.270 nan 0.000 0.471 104 R N 1.371 121.870 120.500 -0.001 0.000 2.526 104 R HA -0.082 4.258 4.340 -0.000 0.000 0.319 104 R C -0.208 176.091 176.300 -0.002 0.000 0.888 104 R CA 0.539 56.639 56.100 -0.002 0.000 1.127 104 R CB 0.106 30.405 30.300 -0.002 0.000 0.888 104 R HN 0.389 nan 8.270 nan 0.000 0.410 105 R N 2.859 123.359 120.500 -0.001 0.000 3.247 105 R HA 0.132 4.472 4.340 -0.000 0.000 0.212 105 R C 0.875 177.174 176.300 -0.001 0.000 1.604 105 R CA 0.484 56.583 56.100 -0.001 0.000 1.279 105 R CB 0.343 30.642 30.300 -0.001 0.000 1.277 105 R HN 0.936 nan 8.270 nan 0.000 0.669 106 G N 1.226 110.026 108.800 -0.001 0.000 4.258 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.208 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.208 106 G C 0.085 174.984 174.900 -0.002 0.000 0.777 106 G CA 0.165 45.264 45.100 -0.001 0.000 0.836 106 G HN 0.574 nan 8.290 nan 0.000 0.499 107 D N -1.678 118.721 120.400 -0.002 0.000 2.599 107 D HA 0.194 4.833 4.640 -0.000 0.000 0.472 107 D C 1.337 177.635 176.300 -0.003 0.000 1.161 107 D CA 0.908 54.907 54.000 -0.003 0.000 1.048 107 D CB -0.976 39.822 40.800 -0.003 0.000 1.602 107 D HN 1.431 nan 8.370 nan 0.000 0.380 108 G N 0.680 109.478 108.800 -0.002 0.000 2.225 108 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.267 108 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.267 108 G C 0.593 175.491 174.900 -0.003 0.000 1.024 108 G CA 0.374 45.473 45.100 -0.002 0.000 0.784 108 G HN 1.148 nan 8.290 nan 0.000 0.507 109 A N 1.003 123.821 122.820 -0.003 0.000 2.451 109 A HA 0.608 4.928 4.320 -0.000 0.000 0.266 109 A C -1.039 176.544 177.584 -0.002 0.000 1.119 109 A CA -0.705 51.330 52.037 -0.003 0.000 0.786 109 A CB 0.428 19.426 19.000 -0.004 0.000 1.061 109 A HN 0.312 nan 8.150 nan 0.000 0.503 110 P HA 0.254 nan 4.420 nan 0.000 0.276 110 P C -0.636 176.663 177.300 -0.000 0.000 1.243 110 P CA 0.265 63.364 63.100 -0.001 0.000 0.768 110 P CB 0.684 32.383 31.700 -0.002 0.000 0.856 111 L N 2.640 123.863 121.223 0.000 0.000 2.358 111 L HA 0.832 5.172 4.340 -0.000 0.000 0.268 111 L C 0.637 177.509 176.870 0.003 0.000 1.032 111 L CA -0.860 53.981 54.840 0.002 0.000 0.805 111 L CB 1.352 43.411 42.059 0.002 0.000 1.253 111 L HN 0.409 nan 8.230 nan 0.000 0.452 112 A N 0.975 123.798 122.820 0.005 0.000 2.587 112 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 112 A C -1.573 176.017 177.584 0.010 0.000 1.087 112 A CA -0.536 51.505 52.037 0.006 0.000 0.692 112 A CB 1.458 20.461 19.000 0.005 0.000 1.291 112 A HN 0.403 nan 8.150 nan 0.000 0.407 113 L N 0.938 122.167 121.223 0.011 0.000 2.349 113 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 113 L C -0.417 176.466 176.870 0.021 0.000 1.115 113 L CA 0.246 55.096 54.840 0.016 0.000 0.820 113 L CB 1.490 43.559 42.059 0.015 0.000 1.135 113 L HN 0.414 nan 8.230 nan 0.000 0.445 114 V N 4.067 123.999 119.914 0.030 0.000 2.325 114 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 114 V C -0.043 176.080 176.094 0.049 0.000 1.016 114 V CA -0.806 61.515 62.300 0.036 0.000 0.818 114 V CB 1.108 32.955 31.823 0.039 0.000 1.019 114 V HN 0.692 nan 8.190 nan 0.000 0.434 115 E N 2.318 122.546 120.200 0.047 0.000 2.277 115 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 115 E C 0.551 177.195 176.600 0.073 0.000 1.022 115 E CA -0.403 56.033 56.400 0.060 0.000 0.853 115 E CB 1.762 31.494 29.700 0.052 0.000 1.086 115 E HN 0.529 nan 8.360 nan 0.000 0.397 116 L N 1.944 123.227 121.223 0.100 0.000 1.925 116 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 116 L C -0.110 176.851 176.870 0.153 0.000 1.091 116 L CA 0.766 55.687 54.840 0.134 0.000 0.768 116 L CB 0.209 42.377 42.059 0.182 0.000 0.887 116 L HN 0.336 nan 8.230 nan 0.000 0.433 117 V N -0.751 119.288 119.914 0.209 0.000 2.567 117 V HA 0.071 4.191 4.120 -0.000 0.000 0.248 117 V C -1.416 174.837 176.094 0.265 0.000 1.849 117 V CA -0.596 61.832 62.300 0.214 0.000 0.767 117 V CB 1.623 33.562 31.823 0.193 0.000 1.318 117 V HN 0.441 nan 8.190 nan 0.000 0.499 118 E N 0.000 120.292 120.200 0.154 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 0.123 0.000 0.976 118 E CB 0.000 29.735 29.700 0.058 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440