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 3fin_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 0.000 176.020 176.300 -0.467 0.000 0.893 2 R CA 0.000 55.902 56.100 -0.331 0.000 0.921 2 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 3 H N 2.312 121.385 119.070 0.004 0.000 2.907 3 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 3 H C 0.263 175.594 175.328 0.005 0.000 1.194 3 H CA -0.443 55.608 56.048 0.004 0.000 1.152 3 H CB 2.006 31.771 29.762 0.005 0.000 1.867 3 H HN 0.525 nan 8.280 nan 0.000 0.561 4 L N 0.151 121.467 121.223 0.155 0.000 1.945 4 L HA -0.185 4.155 4.340 -0.000 0.000 0.488 4 L C 0.078 176.981 176.870 0.055 0.000 0.750 4 L CA 0.651 55.538 54.840 0.079 0.000 2.621 4 L CB -0.944 41.151 42.059 0.060 0.000 1.041 4 L HN 0.485 nan 8.230 nan 0.000 0.605 5 K N 2.387 122.822 120.400 0.058 0.000 2.732 5 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 5 K C 0.813 177.432 176.600 0.032 0.000 0.992 5 K CA 0.816 57.126 56.287 0.039 0.000 1.035 5 K CB -0.535 31.988 32.500 0.038 0.000 0.843 5 K HN 0.730 nan 8.250 nan 0.000 0.488 6 S N -2.552 113.167 115.700 0.032 0.000 2.671 6 S HA 0.581 5.051 4.470 -0.000 0.000 0.299 6 S C 0.423 175.035 174.600 0.020 0.000 1.116 6 S CA -0.940 57.275 58.200 0.024 0.000 0.912 6 S CB 1.284 64.497 63.200 0.022 0.000 1.130 6 S HN 0.107 nan 8.310 nan 0.000 0.501 7 G N 2.199 111.009 108.800 0.017 0.000 2.326 7 G HA2 0.187 4.147 3.960 -0.000 0.000 0.286 7 G HA3 0.187 4.147 3.960 -0.000 0.000 0.286 7 G C 0.326 175.238 174.900 0.021 0.000 0.927 7 G CA -0.066 45.044 45.100 0.016 0.000 1.553 7 G HN 0.669 nan 8.290 nan 0.000 0.415 8 R N 0.513 121.024 120.500 0.019 0.000 3.529 8 R HA -0.212 4.128 4.340 -0.000 0.000 0.123 8 R C 1.264 177.582 176.300 0.031 0.000 0.817 8 R CA 1.218 57.330 56.100 0.021 0.000 0.716 8 R CB -0.168 30.141 30.300 0.015 0.000 1.183 8 R HN 1.018 nan 8.270 nan 0.000 0.230 9 K N 1.977 122.394 120.400 0.028 0.000 2.517 9 K HA 0.034 4.354 4.320 -0.000 0.000 0.271 9 K C -0.086 176.543 176.600 0.050 0.000 0.969 9 K CA 0.443 56.749 56.287 0.032 0.000 0.932 9 K CB 0.277 32.792 32.500 0.026 0.000 0.907 9 K HN 0.511 nan 8.250 nan 0.000 0.525 10 L N 0.672 121.918 121.223 0.039 0.000 3.481 10 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 10 L C -1.017 175.854 176.870 0.002 0.000 0.972 10 L CA -0.735 54.126 54.840 0.035 0.000 1.150 10 L CB 1.568 43.644 42.059 0.029 0.000 1.902 10 L HN 0.850 nan 8.230 nan 0.000 0.561 11 N N 2.587 121.275 118.700 -0.020 0.000 2.525 11 N HA 0.709 5.449 4.740 -0.000 0.000 0.288 11 N C 0.184 175.652 175.510 -0.069 0.000 1.242 11 N CA -0.033 53.000 53.050 -0.028 0.000 0.905 11 N CB 2.325 40.799 38.487 -0.021 0.000 1.258 11 N HN 0.758 nan 8.380 nan 0.000 0.551 12 R N -1.451 119.029 120.500 -0.032 0.000 4.127 12 R HA -0.254 4.086 4.340 -0.000 0.000 0.200 12 R C -1.073 175.248 176.300 0.035 0.000 0.242 12 R CA 1.241 57.323 56.100 -0.029 0.000 0.768 12 R CB -1.460 28.729 30.300 -0.185 0.000 1.044 12 R HN 0.992 nan 8.270 nan 0.000 0.537 13 H N -0.845 118.238 119.070 0.021 0.000 3.060 13 H HA 0.384 4.940 4.556 -0.000 0.000 0.330 13 H C 0.404 175.720 175.328 -0.019 0.000 1.305 13 H CA 0.139 56.186 56.048 -0.002 0.000 1.209 13 H CB 0.801 30.568 29.762 0.008 0.000 1.913 13 H HN 0.737 nan 8.280 nan 0.000 0.534 14 S N 2.161 117.994 115.700 0.221 0.000 1.790 14 S HA -0.389 4.080 4.470 -0.000 0.000 0.533 14 S C 2.017 176.677 174.600 0.099 0.000 0.917 14 S CA 3.378 61.653 58.200 0.125 0.000 3.349 14 S CB -1.873 61.391 63.200 0.106 0.000 2.333 14 S HN 1.524 nan 8.310 nan 0.000 0.568 15 S N 2.024 117.834 115.700 0.183 0.000 2.412 15 S HA -0.404 4.066 4.470 -0.000 0.000 0.246 15 S C 1.763 176.367 174.600 0.007 0.000 1.073 15 S CA 2.187 60.449 58.200 0.103 0.000 1.186 15 S CB -1.817 61.483 63.200 0.167 0.000 1.084 15 S HN 0.832 nan 8.310 nan 0.000 0.434 16 H N 2.489 121.404 119.070 -0.258 0.000 2.287 16 H HA -0.095 4.460 4.556 -0.000 0.000 0.292 16 H C 2.401 177.511 175.328 -0.364 0.000 1.068 16 H CA 2.494 58.301 56.048 -0.401 0.000 1.192 16 H CB -0.962 28.346 29.762 -0.758 0.000 1.360 16 H HN 0.463 nan 8.280 nan 0.000 0.516 17 R N 0.141 120.407 120.500 -0.391 0.000 2.222 17 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 17 R C 2.616 178.487 176.300 -0.715 0.000 1.112 17 R CA 2.370 58.132 56.100 -0.564 0.000 0.897 17 R CB -1.101 28.959 30.300 -0.400 0.000 0.882 17 R HN 0.459 nan 8.270 nan 0.000 0.429 18 L N 0.262 121.196 121.223 -0.481 0.000 2.021 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 18 L C 2.198 178.868 176.870 -0.333 0.000 1.074 18 L CA 2.639 57.242 54.840 -0.396 0.000 0.760 18 L CB -1.519 40.446 42.059 -0.158 0.000 0.889 18 L HN 0.537 nan 8.230 nan 0.000 0.433 19 A N -0.426 122.261 122.820 -0.221 0.000 2.019 19 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 19 A C 2.191 179.667 177.584 -0.179 0.000 1.164 19 A CA 1.584 53.542 52.037 -0.132 0.000 0.644 19 A CB -0.624 18.354 19.000 -0.036 0.000 0.805 19 A HN 0.525 nan 8.150 nan 0.000 0.449 20 L N -0.800 120.230 121.223 -0.322 0.000 1.961 20 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 20 L C 2.336 179.117 176.870 -0.148 0.000 1.072 20 L CA 1.943 56.612 54.840 -0.284 0.000 0.749 20 L CB -1.195 40.608 42.059 -0.427 0.000 0.889 20 L HN 0.558 nan 8.230 nan 0.000 0.432 21 Y N -0.202 119.875 120.300 -0.372 0.000 2.014 21 Y HA -0.382 4.167 4.550 -0.000 0.000 0.272 21 Y C 2.773 178.371 175.900 -0.505 0.000 1.164 21 Y CA 1.309 59.056 58.100 -0.587 0.000 1.114 21 Y CB -0.493 37.306 38.460 -1.102 0.000 0.961 21 Y HN 0.201 nan 8.280 nan 0.000 0.489 22 R N 0.442 120.778 120.500 -0.275 0.000 2.136 22 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 22 R C 1.881 178.201 176.300 0.034 0.000 1.131 22 R CA 2.299 58.390 56.100 -0.015 0.000 0.937 22 R CB -0.791 29.522 30.300 0.023 0.000 0.863 22 R HN 0.552 nan 8.270 nan 0.000 0.435 23 N N -0.105 118.591 118.700 -0.008 0.000 2.094 23 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 23 N C 1.964 177.491 175.510 0.029 0.000 1.023 23 N CA 1.145 54.202 53.050 0.012 0.000 0.857 23 N CB -0.031 38.453 38.487 -0.004 0.000 1.013 23 N HN 0.335 nan 8.380 nan 0.000 0.426 24 Q N 0.693 120.507 119.800 0.024 0.000 2.020 24 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 24 Q C 2.394 178.436 176.000 0.071 0.000 0.982 24 Q CA 1.331 57.159 55.803 0.042 0.000 0.838 24 Q CB -0.328 28.430 28.738 0.033 0.000 0.899 24 Q HN 0.408 nan 8.270 nan 0.000 0.423 25 A N 2.090 124.980 122.820 0.118 0.000 1.884 25 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 25 A C 2.081 179.724 177.584 0.098 0.000 1.197 25 A CA 2.032 54.174 52.037 0.175 0.000 0.637 25 A CB -0.589 18.636 19.000 0.376 0.000 0.827 25 A HN 0.278 nan 8.150 nan 0.000 0.450 26 K N -0.316 120.134 120.400 0.083 0.000 2.089 26 K HA -0.166 4.153 4.320 -0.000 0.000 0.210 26 K C 2.434 179.029 176.600 -0.008 0.000 1.048 26 K CA 1.780 58.088 56.287 0.035 0.000 0.926 26 K CB -0.279 32.239 32.500 0.031 0.000 0.714 26 K HN 0.497 nan 8.250 nan 0.000 0.448 27 S N 1.357 117.064 115.700 0.010 0.000 2.335 27 S HA -0.058 4.412 4.470 -0.000 0.000 0.217 27 S C 1.651 176.259 174.600 0.015 0.000 1.032 27 S CA 0.571 58.770 58.200 -0.001 0.000 0.985 27 S CB -0.304 62.948 63.200 0.087 0.000 0.896 27 S HN 0.271 nan 8.310 nan 0.000 0.445 28 L N 0.952 122.209 121.223 0.056 0.000 2.456 28 L HA -0.109 4.231 4.340 -0.000 0.000 0.225 28 L C 1.161 178.058 176.870 0.045 0.000 1.142 28 L CA 1.467 56.346 54.840 0.064 0.000 0.796 28 L CB -0.562 41.534 42.059 0.061 0.000 0.920 28 L HN 0.267 nan 8.230 nan 0.000 0.446 29 L N -1.765 119.465 121.223 0.011 0.000 2.537 29 L HA 0.077 4.417 4.340 -0.000 0.000 0.224 29 L C 2.337 179.185 176.870 -0.036 0.000 1.065 29 L CA 0.831 55.672 54.840 0.001 0.000 0.860 29 L CB -0.530 41.524 42.059 -0.007 0.000 1.086 29 L HN -0.022 nan 8.230 nan 0.000 0.482 30 T N -1.256 113.226 114.554 -0.120 0.000 2.857 30 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 30 T C 1.377 175.917 174.700 -0.267 0.000 1.048 30 T CA 1.380 63.323 62.100 -0.261 0.000 1.139 30 T CB -0.095 68.481 68.868 -0.486 0.000 0.874 30 T HN 0.289 nan 8.240 nan 0.000 0.455 31 H N -1.327 117.761 119.070 0.029 0.000 3.046 31 H HA 0.356 4.912 4.556 -0.000 0.000 0.262 31 H C 2.101 177.447 175.328 0.030 0.000 1.044 31 H CA 0.557 56.621 56.048 0.027 0.000 1.209 31 H CB 0.398 30.174 29.762 0.023 0.000 1.507 31 H HN 0.469 nan 8.280 nan 0.000 0.507 32 G N 1.718 110.598 108.800 0.133 0.000 2.779 32 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.230 32 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.230 32 G C 0.621 175.578 174.900 0.095 0.000 1.243 32 G CA 0.490 45.651 45.100 0.102 0.000 0.769 32 G HN 0.391 nan 8.290 nan 0.000 0.516 33 R N 0.005 120.564 120.500 0.099 0.000 2.589 33 R HA 0.797 5.137 4.340 -0.000 0.000 0.293 33 R C -0.680 175.664 176.300 0.073 0.000 0.963 33 R CA -0.740 55.400 56.100 0.067 0.000 0.905 33 R CB 1.766 32.092 30.300 0.042 0.000 1.144 33 R HN 0.214 nan 8.270 nan 0.000 0.459 34 I N 1.119 121.721 120.570 0.053 0.000 2.787 34 I HA 0.187 4.357 4.170 -0.000 0.000 0.294 34 I C -0.854 175.280 176.117 0.028 0.000 1.365 34 I CA -0.399 60.932 61.300 0.050 0.000 1.029 34 I CB 2.724 40.765 38.000 0.070 0.000 1.313 34 I HN 0.600 nan 8.210 nan 0.000 0.431 35 T N 4.410 118.976 114.554 0.019 0.000 2.791 35 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 35 T C 0.173 174.880 174.700 0.011 0.000 0.999 35 T CA -0.442 61.664 62.100 0.011 0.000 0.952 35 T CB 1.445 70.315 68.868 0.004 0.000 0.938 35 T HN 0.816 nan 8.240 nan 0.000 0.444 36 T N -0.672 113.888 114.554 0.009 0.000 2.645 36 T HA 0.720 5.070 4.350 -0.000 0.000 0.273 36 T C 0.400 175.102 174.700 0.003 0.000 0.960 36 T CA -0.749 61.355 62.100 0.006 0.000 1.051 36 T CB 0.912 69.784 68.868 0.007 0.000 1.366 36 T HN 0.525 nan 8.240 nan 0.000 0.536 37 T N -0.589 113.966 114.554 0.001 0.000 2.868 37 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 37 T C 1.576 176.276 174.700 -0.001 0.000 1.028 37 T CA -0.276 61.824 62.100 0.000 0.000 1.059 37 T CB 0.540 69.408 68.868 -0.000 0.000 0.991 37 T HN 0.497 nan 8.240 nan 0.000 0.531 38 V N 3.398 123.311 119.914 -0.001 0.000 2.217 38 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 38 V C -0.280 175.811 176.094 -0.006 0.000 1.050 38 V CA 2.152 64.450 62.300 -0.003 0.000 1.007 38 V CB -2.034 29.787 31.823 -0.002 0.000 0.639 38 V HN 0.780 nan 8.190 nan 0.000 0.452 39 P HA -0.249 nan 4.420 nan 0.000 0.216 39 P C 1.721 179.017 177.300 -0.007 0.000 1.167 39 P CA 1.913 65.011 63.100 -0.003 0.000 0.933 39 P CB -0.140 31.562 31.700 0.003 0.000 0.793 40 K N -1.128 119.273 120.400 0.000 0.000 2.127 40 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 40 K C 2.008 178.593 176.600 -0.024 0.000 1.047 40 K CA 1.754 58.043 56.287 0.004 0.000 0.927 40 K CB -0.586 31.918 32.500 0.007 0.000 0.716 40 K HN 0.079 nan 8.250 nan 0.000 0.450 41 A N 0.974 123.782 122.820 -0.021 0.000 1.855 41 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 41 A C 1.576 179.134 177.584 -0.042 0.000 1.195 41 A CA 1.099 53.120 52.037 -0.027 0.000 0.610 41 A CB -0.232 18.762 19.000 -0.011 0.000 0.837 41 A HN 0.164 nan 8.150 nan 0.000 0.444 42 K N -0.612 119.769 120.400 -0.033 0.000 2.642 42 K HA -0.161 4.159 4.320 -0.000 0.000 0.194 42 K C 1.304 177.868 176.600 -0.060 0.000 1.039 42 K CA 1.315 57.581 56.287 -0.035 0.000 0.947 42 K CB 0.017 32.504 32.500 -0.022 0.000 0.784 42 K HN 0.551 nan 8.250 nan 0.000 0.491 43 E N -0.303 119.835 120.200 -0.104 0.000 2.406 43 E HA 0.057 4.406 4.350 -0.000 0.000 0.204 43 E C 1.384 177.820 176.600 -0.275 0.000 0.820 43 E CA -0.127 56.154 56.400 -0.198 0.000 1.136 43 E CB 0.034 29.584 29.700 -0.250 0.000 1.129 43 E HN 0.002 nan 8.360 nan 0.000 0.530 44 L N 2.220 123.307 121.223 -0.227 0.000 2.189 44 L HA -0.182 4.158 4.340 -0.000 0.000 0.214 44 L C 1.825 178.669 176.870 -0.043 0.000 1.097 44 L CA 1.941 56.688 54.840 -0.155 0.000 0.764 44 L CB -0.685 41.334 42.059 -0.067 0.000 0.900 44 L HN 0.192 nan 8.230 nan 0.000 0.436 45 R N -0.263 120.208 120.500 -0.049 0.000 2.325 45 R HA -0.175 4.165 4.340 -0.000 0.000 0.208 45 R C 2.183 178.478 176.300 -0.009 0.000 1.043 45 R CA 1.523 57.611 56.100 -0.019 0.000 0.829 45 R CB -1.855 28.431 30.300 -0.022 0.000 0.763 45 R HN 0.181 nan 8.270 nan 0.000 0.446 46 G N 0.449 109.237 108.800 -0.019 0.000 2.679 46 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 46 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 46 G C 1.311 176.207 174.900 -0.007 0.000 1.164 46 G CA 1.361 46.454 45.100 -0.013 0.000 0.769 46 G HN 0.440 nan 8.290 nan 0.000 0.610 47 F N 1.002 120.870 119.950 -0.136 0.000 2.043 47 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 47 F C 2.875 178.642 175.800 -0.055 0.000 1.121 47 F CA 2.001 59.935 58.000 -0.111 0.000 1.199 47 F CB -0.710 38.175 39.000 -0.191 0.000 0.968 47 F HN 0.034 nan 8.300 nan 0.000 0.478 48 V N 0.651 120.569 119.914 0.008 0.000 2.252 48 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 48 V C 2.006 177.984 176.094 -0.193 0.000 1.056 48 V CA 2.380 64.631 62.300 -0.081 0.000 1.022 48 V CB -0.784 31.038 31.823 -0.001 0.000 0.641 48 V HN 0.352 nan 8.190 nan 0.000 0.445 49 D N -0.863 119.451 120.400 -0.143 0.000 2.242 49 D HA -0.295 4.345 4.640 -0.000 0.000 0.193 49 D C 2.032 178.160 176.300 -0.288 0.000 1.005 49 D CA 2.192 56.070 54.000 -0.203 0.000 0.856 49 D CB -0.569 40.199 40.800 -0.053 0.000 1.001 49 D HN 0.656 nan 8.370 nan 0.000 0.452 50 H N -0.559 118.335 119.070 -0.295 0.000 2.444 50 H HA -0.162 4.394 4.556 -0.000 0.000 0.294 50 H C 1.886 177.023 175.328 -0.319 0.000 1.125 50 H CA 1.404 57.275 56.048 -0.294 0.000 1.230 50 H CB -0.265 29.314 29.762 -0.305 0.000 1.361 50 H HN 0.113 nan 8.280 nan 0.000 0.508 51 L N -0.894 120.133 121.223 -0.327 0.000 2.068 51 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 51 L C 2.258 178.889 176.870 -0.398 0.000 1.076 51 L CA 0.470 55.106 54.840 -0.340 0.000 0.753 51 L CB -0.253 41.624 42.059 -0.303 0.000 0.910 51 L HN 0.282 nan 8.230 nan 0.000 0.439 52 I N -0.358 119.953 120.570 -0.432 0.000 2.099 52 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 52 I C 2.591 178.344 176.117 -0.606 0.000 1.066 52 I CA 1.759 62.741 61.300 -0.530 0.000 1.324 52 I CB -1.445 36.136 38.000 -0.699 0.000 1.037 52 I HN 0.420 nan 8.210 nan 0.000 0.401 53 H N 0.612 119.190 119.070 -0.820 0.000 2.518 53 H HA -0.135 4.421 4.556 -0.000 0.000 0.289 53 H C 2.061 177.125 175.328 -0.441 0.000 1.051 53 H CA 1.087 56.756 56.048 -0.632 0.000 1.280 53 H CB 0.189 29.627 29.762 -0.541 0.000 1.380 53 H HN 0.206 nan 8.280 nan 0.000 0.566 54 L N 0.244 121.253 121.223 -0.357 0.000 2.084 54 L HA 0.117 4.457 4.340 -0.000 0.000 0.202 54 L C 2.685 179.373 176.870 -0.304 0.000 1.074 54 L CA 1.412 56.070 54.840 -0.304 0.000 0.757 54 L CB -0.683 41.174 42.059 -0.337 0.000 0.918 54 L HN 0.177 nan 8.230 nan 0.000 0.444 55 A N -0.806 121.693 122.820 -0.535 0.000 2.186 55 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 55 A C 2.148 179.466 177.584 -0.443 0.000 1.159 55 A CA 1.678 53.117 52.037 -0.997 0.000 0.680 55 A CB -0.511 17.814 19.000 -1.124 0.000 0.787 55 A HN 0.382 nan 8.150 nan 0.000 0.467 56 K N 0.702 120.905 120.400 -0.329 0.000 1.965 56 K HA -0.086 4.234 4.320 -0.000 0.000 0.214 56 K C 0.788 177.330 176.600 -0.096 0.000 1.046 56 K CA 1.056 57.206 56.287 -0.229 0.000 0.944 56 K CB -0.284 31.967 32.500 -0.414 0.000 0.726 56 K HN 0.512 nan 8.250 nan 0.000 0.441 57 R N -0.517 119.925 120.500 -0.096 0.000 2.640 57 R HA 0.079 4.419 4.340 -0.000 0.000 0.270 57 R C 1.105 177.493 176.300 0.146 0.000 1.024 57 R CA 0.499 56.604 56.100 0.008 0.000 1.085 57 R CB 0.305 30.611 30.300 0.011 0.000 0.963 57 R HN 0.521 nan 8.270 nan 0.000 0.426 58 G N 1.791 110.675 108.800 0.141 0.000 3.126 58 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.224 58 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.224 58 G C -0.170 174.750 174.900 0.032 0.000 1.142 58 G CA -0.361 44.852 45.100 0.189 0.000 0.759 58 G HN 0.771 nan 8.290 nan 0.000 0.550 59 D N 0.792 121.221 120.400 0.048 0.000 2.533 59 D HA -0.126 4.514 4.640 -0.000 0.000 0.236 59 D C 1.707 177.988 176.300 -0.031 0.000 1.137 59 D CA -0.424 53.588 54.000 0.019 0.000 0.867 59 D CB 1.254 42.099 40.800 0.075 0.000 1.170 59 D HN 0.131 nan 8.370 nan 0.000 0.474 60 L N 2.443 123.629 121.223 -0.062 0.000 2.051 60 L HA -0.324 4.016 4.340 -0.000 0.000 0.214 60 L C 2.400 179.276 176.870 0.010 0.000 1.076 60 L CA 1.835 56.619 54.840 -0.093 0.000 0.758 60 L CB -0.432 41.593 42.059 -0.056 0.000 0.890 60 L HN 0.677 nan 8.230 nan 0.000 0.433 61 H N -0.193 118.856 119.070 -0.034 0.000 2.261 61 H HA -0.310 4.246 4.556 -0.000 0.000 0.290 61 H C 2.135 177.481 175.328 0.030 0.000 1.081 61 H CA 1.790 57.838 56.048 0.000 0.000 1.196 61 H CB -0.074 29.695 29.762 0.011 0.000 1.350 61 H HN 0.582 nan 8.280 nan 0.000 0.498 62 A N 1.209 124.001 122.820 -0.047 0.000 1.927 62 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 62 A C 2.500 180.183 177.584 0.164 0.000 1.185 62 A CA 1.961 53.980 52.037 -0.030 0.000 0.639 62 A CB -0.937 18.122 19.000 0.098 0.000 0.820 62 A HN 0.584 nan 8.150 nan 0.000 0.451 63 R N -0.623 119.919 120.500 0.069 0.000 2.113 63 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 63 R C 2.509 178.863 176.300 0.090 0.000 1.129 63 R CA 2.022 58.068 56.100 -0.090 0.000 0.915 63 R CB -0.330 29.662 30.300 -0.514 0.000 0.837 63 R HN 0.558 nan 8.270 nan 0.000 0.430 64 R N 0.076 120.589 120.500 0.022 0.000 2.103 64 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 64 R C 2.260 178.593 176.300 0.055 0.000 1.142 64 R CA 1.301 57.429 56.100 0.048 0.000 0.960 64 R CB -0.563 29.777 30.300 0.066 0.000 0.858 64 R HN 0.214 nan 8.270 nan 0.000 0.439 65 L N 0.648 121.880 121.223 0.016 0.000 2.447 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 65 L C 1.761 178.644 176.870 0.022 0.000 1.148 65 L CA 1.301 56.127 54.840 -0.024 0.000 0.808 65 L CB 0.133 42.081 42.059 -0.185 0.000 0.928 65 L HN -0.037 nan 8.230 nan 0.000 0.448 66 V N -2.358 117.598 119.914 0.070 0.000 2.672 66 V HA -0.067 4.053 4.120 -0.000 0.000 0.242 66 V C 2.181 178.319 176.094 0.074 0.000 1.059 66 V CA 0.147 62.485 62.300 0.063 0.000 1.081 66 V CB -0.300 31.581 31.823 0.096 0.000 0.752 66 V HN 0.137 nan 8.190 nan 0.000 0.472 67 L N 0.666 121.942 121.223 0.089 0.000 2.197 67 L HA -0.206 4.133 4.340 -0.000 0.000 0.215 67 L C 2.622 179.534 176.870 0.070 0.000 1.095 67 L CA 1.921 56.806 54.840 0.075 0.000 0.764 67 L CB -1.466 40.630 42.059 0.063 0.000 0.897 67 L HN 0.412 nan 8.230 nan 0.000 0.436 68 R N -0.226 120.315 120.500 0.069 0.000 2.082 68 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 68 R C 1.901 178.258 176.300 0.096 0.000 1.136 68 R CA 1.748 57.892 56.100 0.073 0.000 0.935 68 R CB -0.294 30.048 30.300 0.069 0.000 0.842 68 R HN 0.388 nan 8.270 nan 0.000 0.430 69 D N 0.318 120.788 120.400 0.116 0.000 2.106 69 D HA 0.033 4.672 4.640 -0.000 0.000 0.203 69 D C 1.482 177.884 176.300 0.171 0.000 0.977 69 D CA 0.764 54.882 54.000 0.196 0.000 0.844 69 D CB -0.223 40.734 40.800 0.263 0.000 1.002 69 D HN 0.004 nan 8.370 nan 0.000 0.461 70 L N -0.424 120.873 121.223 0.123 0.000 2.603 70 L HA 0.114 4.454 4.340 -0.000 0.000 0.173 70 L C 1.222 178.140 176.870 0.079 0.000 1.087 70 L CA 0.115 55.014 54.840 0.098 0.000 1.011 70 L CB 0.054 42.153 42.059 0.066 0.000 1.695 70 L HN -0.031 nan 8.230 nan 0.000 0.494 71 Q N -1.454 118.382 119.800 0.061 0.000 1.897 71 Q HA 0.057 4.396 4.340 -0.000 0.000 0.200 71 Q C -0.749 175.277 176.000 0.043 0.000 0.677 71 Q CA -0.102 55.733 55.803 0.052 0.000 0.808 71 Q CB 0.511 29.277 28.738 0.047 0.000 1.229 71 Q HN 0.530 nan 8.270 nan 0.000 0.421 72 D N 0.289 120.712 120.400 0.039 0.000 2.317 72 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 72 D C 1.193 177.516 176.300 0.039 0.000 1.174 72 D CA 0.065 54.084 54.000 0.032 0.000 0.866 72 D CB 1.556 42.369 40.800 0.023 0.000 1.127 72 D HN 0.032 nan 8.370 nan 0.000 0.467 73 V N 4.468 124.403 119.914 0.034 0.000 2.317 73 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 73 V C 2.327 178.445 176.094 0.039 0.000 1.065 73 V CA 1.885 64.206 62.300 0.035 0.000 1.049 73 V CB -0.574 31.262 31.823 0.022 0.000 0.651 73 V HN 0.518 nan 8.190 nan 0.000 0.450 74 K N 0.178 120.596 120.400 0.030 0.000 1.973 74 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 74 K C 2.083 178.704 176.600 0.034 0.000 1.047 74 K CA 1.451 57.755 56.287 0.028 0.000 0.937 74 K CB -0.989 31.522 32.500 0.019 0.000 0.721 74 K HN 0.286 nan 8.250 nan 0.000 0.440 75 L N 0.831 122.070 121.223 0.026 0.000 2.197 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 75 L C 2.000 178.895 176.870 0.042 0.000 1.095 75 L CA 1.636 56.488 54.840 0.021 0.000 0.764 75 L CB -0.754 41.310 42.059 0.009 0.000 0.897 75 L HN 0.168 nan 8.230 nan 0.000 0.436 76 V N 0.412 120.368 119.914 0.071 0.000 2.379 76 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 76 V C 2.796 178.995 176.094 0.175 0.000 1.044 76 V CA 1.404 63.782 62.300 0.129 0.000 1.036 76 V CB -0.224 31.705 31.823 0.176 0.000 0.664 76 V HN 0.514 nan 8.190 nan 0.000 0.453 77 R N 0.154 120.730 120.500 0.127 0.000 2.113 77 R HA -0.269 4.071 4.340 -0.000 0.000 0.231 77 R C 2.407 178.771 176.300 0.108 0.000 1.129 77 R CA 2.179 58.353 56.100 0.123 0.000 0.915 77 R CB -0.787 29.553 30.300 0.066 0.000 0.837 77 R HN 0.433 nan 8.270 nan 0.000 0.430 78 K N 1.018 121.455 120.400 0.062 0.000 2.163 78 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 78 K C 2.089 178.709 176.600 0.034 0.000 1.048 78 K CA 1.518 57.829 56.287 0.040 0.000 0.928 78 K CB -0.174 32.339 32.500 0.022 0.000 0.716 78 K HN 0.216 nan 8.250 nan 0.000 0.459 79 L N -0.306 120.933 121.223 0.028 0.000 2.013 79 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 79 L C 2.075 178.908 176.870 -0.063 0.000 1.081 79 L CA 1.230 56.046 54.840 -0.041 0.000 0.751 79 L CB -0.450 41.545 42.059 -0.107 0.000 0.901 79 L HN 0.144 nan 8.230 nan 0.000 0.440 80 F N 1.637 121.581 119.950 -0.010 0.000 2.005 80 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 80 F C 1.587 177.383 175.800 -0.008 0.000 1.175 80 F CA 2.076 60.067 58.000 -0.015 0.000 1.192 80 F CB -0.563 38.425 39.000 -0.019 0.000 0.953 80 F HN 0.400 nan 8.300 nan 0.000 0.504 81 D N -0.692 119.845 120.400 0.228 0.000 3.134 81 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 81 D C 0.486 176.825 176.300 0.065 0.000 1.273 81 D CA 0.222 54.295 54.000 0.121 0.000 0.904 81 D CB 0.314 41.167 40.800 0.090 0.000 1.089 81 D HN 0.669 nan 8.370 nan 0.000 0.478 82 E N -0.824 119.404 120.200 0.048 0.000 1.872 82 E HA -0.021 4.328 4.350 -0.000 0.000 0.230 82 E C 0.924 177.527 176.600 0.006 0.000 1.070 82 E CA -0.174 56.238 56.400 0.020 0.000 1.469 82 E CB 0.038 29.752 29.700 0.024 0.000 4.011 82 E HN 0.034 nan 8.360 nan 0.000 0.938 83 I N 1.504 122.085 120.570 0.019 0.000 2.556 83 I HA 0.125 4.294 4.170 -0.000 0.000 0.251 83 I C 2.588 178.771 176.117 0.111 0.000 1.105 83 I CA 1.335 62.665 61.300 0.050 0.000 1.436 83 I CB -1.034 37.005 38.000 0.064 0.000 1.139 83 I HN 0.198 nan 8.210 nan 0.000 0.438 84 A N 2.067 124.929 122.820 0.070 0.000 1.883 84 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 84 A C 0.114 177.777 177.584 0.133 0.000 1.186 84 A CA 1.789 53.900 52.037 0.123 0.000 0.624 84 A CB -2.054 16.901 19.000 -0.075 0.000 0.822 84 A HN 0.243 nan 8.150 nan 0.000 0.444 85 P HA -0.230 nan 4.420 nan 0.000 0.217 85 P C 1.176 178.418 177.300 -0.096 0.000 1.162 85 P CA 1.756 64.849 63.100 -0.012 0.000 0.901 85 P CB -0.243 31.446 31.700 -0.019 0.000 0.793 86 R N -2.627 117.728 120.500 -0.242 0.000 2.294 86 R HA -0.194 4.145 4.340 -0.000 0.000 0.250 86 R C 1.247 177.147 176.300 -0.666 0.000 1.181 86 R CA 1.349 57.150 56.100 -0.498 0.000 1.016 86 R CB -0.555 29.314 30.300 -0.718 0.000 0.869 86 R HN 0.398 nan 8.270 nan 0.000 0.476 87 Y N -2.340 117.983 120.300 0.037 0.000 2.844 87 Y HA 0.233 4.783 4.550 -0.000 0.000 0.130 87 Y C 1.791 177.713 175.900 0.036 0.000 0.874 87 Y CA -0.653 57.481 58.100 0.057 0.000 1.804 87 Y CB -0.439 38.134 38.460 0.189 0.000 1.191 87 Y HN -0.281 nan 8.280 nan 0.000 0.336 88 R N 0.031 120.685 120.500 0.258 0.000 1.384 88 R HA -0.269 4.071 4.340 -0.000 0.000 0.053 88 R C 0.120 176.469 176.300 0.081 0.000 0.951 88 R CA 2.304 58.469 56.100 0.109 0.000 1.970 88 R CB -2.071 28.261 30.300 0.053 0.000 0.294 88 R HN 0.637 nan 8.270 nan 0.000 0.723 89 D N 1.039 121.480 120.400 0.068 0.000 2.324 89 D HA 0.051 4.691 4.640 -0.000 0.000 0.235 89 D C 0.645 176.965 176.300 0.034 0.000 1.095 89 D CA 0.262 54.285 54.000 0.038 0.000 0.871 89 D CB -0.047 40.764 40.800 0.018 0.000 0.906 89 D HN 0.268 nan 8.370 nan 0.000 0.522 90 R N 0.950 121.484 120.500 0.057 0.000 2.732 90 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 90 R C -0.563 175.703 176.300 -0.057 0.000 0.976 90 R CA -0.546 55.531 56.100 -0.039 0.000 0.963 90 R CB 1.470 31.707 30.300 -0.105 0.000 1.150 90 R HN -0.121 nan 8.270 nan 0.000 0.478 91 Q N 2.635 122.364 119.800 -0.119 0.000 2.607 91 Q HA 0.354 4.694 4.340 -0.000 0.000 0.247 91 Q C -0.629 175.304 176.000 -0.111 0.000 1.033 91 Q CA 0.095 55.886 55.803 -0.021 0.000 0.769 91 Q CB 1.075 29.820 28.738 0.012 0.000 1.169 91 Q HN 0.957 nan 8.270 nan 0.000 0.508 92 G N 1.274 109.987 108.800 -0.145 0.000 2.660 92 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 92 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 92 G C 0.402 175.011 174.900 -0.486 0.000 1.345 92 G CA -0.199 44.856 45.100 -0.074 0.000 0.877 92 G HN 1.448 nan 8.290 nan 0.000 0.549 93 G N -1.719 106.989 108.800 -0.153 0.000 2.412 93 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.297 93 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.297 93 G C 0.531 175.279 174.900 -0.253 0.000 0.965 93 G CA 1.582 46.591 45.100 -0.153 0.000 1.134 93 G HN 1.665 nan 8.290 nan 0.000 0.511 94 Y N -0.538 119.655 120.300 -0.179 0.000 2.462 94 Y HA 0.465 5.014 4.550 -0.000 0.000 0.293 94 Y C 1.573 177.345 175.900 -0.215 0.000 1.195 94 Y CA 0.499 58.388 58.100 -0.352 0.000 1.276 94 Y CB 0.397 38.501 38.460 -0.593 0.000 1.082 94 Y HN 0.346 nan 8.280 nan 0.000 0.514 95 T N 0.252 114.814 114.554 0.014 0.000 3.047 95 T HA 0.529 4.879 4.350 -0.000 0.000 0.340 95 T C -1.065 173.643 174.700 0.014 0.000 1.421 95 T CA -0.872 61.241 62.100 0.022 0.000 1.090 95 T CB 0.983 69.864 68.868 0.021 0.000 1.292 95 T HN 0.141 nan 8.240 nan 0.000 0.480 96 R N 1.744 122.256 120.500 0.019 0.000 2.828 96 R HA 0.890 5.230 4.340 -0.000 0.000 0.264 96 R C -1.244 175.063 176.300 0.011 0.000 1.022 96 R CA -1.037 55.070 56.100 0.012 0.000 1.021 96 R CB 2.173 32.482 30.300 0.014 0.000 1.163 96 R HN 0.331 nan 8.270 nan 0.000 0.494 97 V N 3.126 123.043 119.914 0.005 0.000 2.569 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 97 V C -1.022 175.074 176.094 0.003 0.000 1.044 97 V CA -0.642 61.660 62.300 0.004 0.000 0.874 97 V CB 1.794 33.615 31.823 -0.002 0.000 1.002 97 V HN 0.486 nan 8.190 nan 0.000 0.424 98 L N 5.736 126.961 121.223 0.004 0.000 2.325 98 L HA 0.568 4.907 4.340 -0.000 0.000 0.281 98 L C 0.227 177.099 176.870 0.002 0.000 1.004 98 L CA -0.864 53.978 54.840 0.003 0.000 0.823 98 L CB 1.651 43.713 42.059 0.005 0.000 1.236 98 L HN 0.438 nan 8.230 nan 0.000 0.415 99 K N 3.265 123.665 120.400 0.001 0.000 2.485 99 K HA 0.228 4.548 4.320 -0.000 0.000 0.277 99 K C -0.455 176.145 176.600 0.001 0.000 0.990 99 K CA -0.247 56.040 56.287 0.001 0.000 0.994 99 K CB 1.061 33.560 32.500 -0.000 0.000 0.906 99 K HN 0.302 nan 8.250 nan 0.000 0.488 100 L N 1.110 122.334 121.223 0.001 0.000 2.322 100 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 100 L C 0.132 177.002 176.870 0.000 0.000 1.012 100 L CA -0.717 54.123 54.840 0.001 0.000 0.815 100 L CB 1.527 43.587 42.059 0.001 0.000 1.295 100 L HN 0.702 nan 8.230 nan 0.000 0.438 101 A N 2.093 124.913 122.820 0.000 0.000 2.301 101 A HA 0.584 4.903 4.320 -0.000 0.000 0.298 101 A C -0.472 177.112 177.584 0.000 0.000 1.185 101 A CA -0.124 51.913 52.037 0.000 0.000 0.830 101 A CB 0.156 19.156 19.000 0.000 0.000 1.112 101 A HN 0.812 nan 8.150 nan 0.000 0.508 102 E N 0.471 120.671 120.200 0.000 0.000 7.553 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.426 102 E C -0.757 175.843 176.600 0.000 0.000 0.455 102 E CA 0.287 56.687 56.400 0.000 0.000 0.852 102 E CB -0.214 29.486 29.700 -0.000 0.000 0.955 102 E HN 0.871 nan 8.360 nan 0.000 0.262 103 R N 1.639 122.139 120.500 0.000 0.000 2.700 103 R HA 0.563 4.903 4.340 -0.000 0.000 0.253 103 R C 0.222 176.522 176.300 0.001 0.000 1.091 103 R CA -1.184 54.916 56.100 0.001 0.000 1.104 103 R CB 0.530 30.831 30.300 0.001 0.000 1.202 103 R HN 0.317 nan 8.270 nan 0.000 0.532 104 R N 1.213 121.713 120.500 0.001 0.000 2.566 104 R HA -0.090 4.250 4.340 -0.000 0.000 0.273 104 R C -0.331 175.969 176.300 0.001 0.000 0.981 104 R CA 0.790 56.891 56.100 0.001 0.000 1.091 104 R CB 0.321 30.622 30.300 0.001 0.000 0.924 104 R HN 0.405 nan 8.270 nan 0.000 0.411 105 R N 2.932 123.432 120.500 0.001 0.000 2.296 105 R HA 0.323 4.663 4.340 -0.000 0.000 0.327 105 R C -0.123 176.177 176.300 0.001 0.000 1.137 105 R CA 0.384 56.485 56.100 0.001 0.000 1.020 105 R CB 0.874 31.174 30.300 0.001 0.000 1.110 105 R HN 0.886 nan 8.270 nan 0.000 0.499 106 G N 3.293 112.094 108.800 0.002 0.000 2.587 106 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 106 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 106 G C -0.176 174.726 174.900 0.003 0.000 1.124 106 G CA -0.109 44.992 45.100 0.002 0.000 0.858 106 G HN 0.739 nan 8.290 nan 0.000 0.523 107 D N -2.380 118.021 120.400 0.002 0.000 4.426 107 D HA 0.031 4.671 4.640 -0.000 0.000 0.099 107 D C 1.401 177.703 176.300 0.003 0.000 0.397 107 D CA 1.408 55.410 54.000 0.003 0.000 0.576 107 D CB -1.533 39.269 40.800 0.003 0.000 1.638 107 D HN 2.028 nan 8.370 nan 0.000 0.043 108 G N 1.409 110.210 108.800 0.002 0.000 2.369 108 G HA2 0.213 4.173 3.960 -0.000 0.000 0.286 108 G HA3 0.213 4.173 3.960 -0.000 0.000 0.286 108 G C 0.490 175.392 174.900 0.002 0.000 0.938 108 G CA 0.912 46.013 45.100 0.002 0.000 1.271 108 G HN 1.413 nan 8.290 nan 0.000 0.488 109 A N 2.512 125.333 122.820 0.002 0.000 2.269 109 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 109 A C -1.112 176.473 177.584 0.001 0.000 1.266 109 A CA -1.487 50.551 52.037 0.002 0.000 0.894 109 A CB 0.953 19.954 19.000 0.002 0.000 1.147 109 A HN 0.385 nan 8.150 nan 0.000 0.537 110 P HA 0.128 nan 4.420 nan 0.000 0.263 110 P C -0.571 176.729 177.300 0.001 0.000 1.195 110 P CA 0.573 63.674 63.100 0.001 0.000 0.762 110 P CB 0.559 32.259 31.700 0.001 0.000 0.799 111 L N 2.567 123.790 121.223 0.001 0.000 2.365 111 L HA 0.857 5.197 4.340 -0.000 0.000 0.267 111 L C 0.618 177.489 176.870 0.001 0.000 1.033 111 L CA -0.990 53.850 54.840 0.001 0.000 0.802 111 L CB 1.461 43.520 42.059 0.001 0.000 1.267 111 L HN 0.407 nan 8.230 nan 0.000 0.457 112 A N 0.947 123.767 122.820 0.002 0.000 2.609 112 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 112 A C -1.823 175.763 177.584 0.004 0.000 1.096 112 A CA -0.437 51.601 52.037 0.002 0.000 0.684 112 A CB 1.880 20.880 19.000 0.000 0.000 1.282 112 A HN 0.456 nan 8.150 nan 0.000 0.412 113 L N 0.850 122.077 121.223 0.006 0.000 2.334 113 L HA 0.827 5.167 4.340 -0.000 0.000 0.276 113 L C -1.198 175.679 176.870 0.013 0.000 1.014 113 L CA -0.487 54.359 54.840 0.010 0.000 0.815 113 L CB 1.862 43.926 42.059 0.009 0.000 1.268 113 L HN 0.446 nan 8.230 nan 0.000 0.428 114 V N 4.854 124.780 119.914 0.019 0.000 2.376 114 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 114 V C -0.331 175.784 176.094 0.035 0.000 1.015 114 V CA -0.543 61.771 62.300 0.023 0.000 0.834 114 V CB 1.317 33.154 31.823 0.023 0.000 1.001 114 V HN 0.877 nan 8.190 nan 0.000 0.428 115 E N 3.739 123.961 120.200 0.035 0.000 2.202 115 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 115 E C 0.205 176.840 176.600 0.058 0.000 0.951 115 E CA -0.664 55.765 56.400 0.047 0.000 0.813 115 E CB 1.943 31.667 29.700 0.041 0.000 1.151 115 E HN 0.527 nan 8.360 nan 0.000 0.398 116 L N 2.359 123.630 121.223 0.080 0.000 1.882 116 L HA 0.145 4.485 4.340 -0.000 0.000 0.222 116 L C 0.414 177.358 176.870 0.122 0.000 1.095 116 L CA 0.884 55.788 54.840 0.107 0.000 0.794 116 L CB 0.045 42.201 42.059 0.163 0.000 0.886 116 L HN 0.468 nan 8.230 nan 0.000 0.429 117 V N -1.511 118.513 119.914 0.184 0.000 2.760 117 V HA 0.250 4.370 4.120 -0.000 0.000 0.260 117 V C -1.881 174.347 176.094 0.223 0.000 1.825 117 V CA -0.659 61.746 62.300 0.175 0.000 0.867 117 V CB 1.862 33.772 31.823 0.146 0.000 1.377 117 V HN 0.651 nan 8.190 nan 0.000 0.434 118 E N 0.000 120.271 120.200 0.119 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.433 56.400 0.055 0.000 0.976 118 E CB 0.000 29.706 29.700 0.009 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440