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 2v47_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 0.000 176.251 176.300 -0.081 0.000 0.893 2 R CA 0.000 55.965 56.100 -0.225 0.000 0.921 2 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 3 H N 2.048 121.119 119.070 0.001 0.000 4.610 3 H HA 0.435 4.991 4.556 0.000 0.000 0.219 3 H C 0.812 176.141 175.328 0.002 0.000 1.417 3 H CA 0.047 56.096 56.048 0.002 0.000 0.949 3 H CB -0.219 29.544 29.762 0.002 0.000 1.289 3 H HN 0.390 nan 8.280 nan 0.000 0.502 4 L N -0.033 121.296 121.223 0.176 0.000 4.914 4 L HA -0.295 4.045 4.340 0.000 0.000 0.443 4 L C 0.703 177.607 176.870 0.056 0.000 1.095 4 L CA 1.219 56.108 54.840 0.082 0.000 0.975 4 L CB -0.914 41.169 42.059 0.039 0.000 1.914 4 L HN 0.412 nan 8.230 nan 0.000 0.837 5 K N 1.353 121.791 120.400 0.063 0.000 2.589 5 K HA 0.014 4.334 4.320 0.000 0.000 0.195 5 K C 1.020 177.637 176.600 0.029 0.000 1.040 5 K CA 0.827 57.138 56.287 0.040 0.000 0.950 5 K CB -0.237 32.287 32.500 0.041 0.000 0.781 5 K HN 0.892 nan 8.250 nan 0.000 0.486 6 S N -4.840 110.879 115.700 0.031 0.000 2.714 6 S HA 0.439 4.909 4.470 0.000 0.000 0.280 6 S C 0.759 175.371 174.600 0.020 0.000 1.200 6 S CA -0.593 57.620 58.200 0.021 0.000 0.900 6 S CB 0.158 63.367 63.200 0.015 0.000 1.235 6 S HN 0.153 nan 8.310 nan 0.000 0.512 7 G N 1.662 110.470 108.800 0.013 0.000 2.454 7 G HA2 -0.315 3.645 3.960 0.000 0.000 0.323 7 G HA3 -0.315 3.645 3.960 0.000 0.000 0.323 7 G C 0.551 175.461 174.900 0.017 0.000 0.933 7 G CA 1.118 46.225 45.100 0.012 0.000 0.803 7 G HN 1.022 nan 8.290 nan 0.000 0.511 8 R N -1.092 119.419 120.500 0.017 0.000 3.249 8 R HA -0.233 4.107 4.340 0.000 0.000 0.671 8 R C 1.263 177.578 176.300 0.026 0.000 0.241 8 R CA 1.514 57.626 56.100 0.019 0.000 2.057 8 R CB -1.021 29.286 30.300 0.011 0.000 0.769 8 R HN 0.941 nan 8.270 nan 0.000 0.655 9 K N 0.926 121.340 120.400 0.025 0.000 2.505 9 K HA 0.233 4.553 4.320 0.000 0.000 0.272 9 K C 0.033 176.658 176.600 0.042 0.000 0.963 9 K CA 0.380 56.685 56.287 0.030 0.000 0.932 9 K CB 0.165 32.680 32.500 0.025 0.000 0.924 9 K HN 0.457 nan 8.250 nan 0.000 0.520 10 L N 0.856 122.099 121.223 0.034 0.000 4.490 10 L HA 0.084 4.424 4.340 0.000 0.000 0.260 10 L C -1.489 175.381 176.870 -0.001 0.000 1.063 10 L CA -0.595 54.258 54.840 0.020 0.000 1.242 10 L CB 1.177 43.242 42.059 0.010 0.000 1.990 10 L HN 0.823 nan 8.230 nan 0.000 0.614 11 N N 3.800 122.488 118.700 -0.019 0.000 2.682 11 N HA 0.617 5.357 4.740 0.000 0.000 0.252 11 N C -0.273 175.215 175.510 -0.037 0.000 1.081 11 N CA -0.121 52.920 53.050 -0.015 0.000 0.844 11 N CB 1.464 39.950 38.487 -0.001 0.000 1.167 11 N HN 0.845 nan 8.380 nan 0.000 0.523 12 R N 0.704 121.188 120.500 -0.027 0.000 5.361 12 R HA 0.019 4.359 4.340 0.000 0.000 0.073 12 R C -1.361 174.964 176.300 0.042 0.000 0.621 12 R CA -0.278 55.809 56.100 -0.020 0.000 1.339 12 R CB 0.114 30.326 30.300 -0.146 0.000 0.904 12 R HN 0.707 nan 8.270 nan 0.000 0.404 13 H N -0.965 118.110 119.070 0.008 0.000 2.895 13 H HA 0.170 4.726 4.556 0.000 0.000 0.254 13 H C 0.083 175.389 175.328 -0.037 0.000 1.361 13 H CA -0.280 55.762 56.048 -0.010 0.000 1.396 13 H CB -0.188 29.580 29.762 0.010 0.000 1.848 13 H HN 0.416 nan 8.280 nan 0.000 0.468 14 S N 1.578 117.440 115.700 0.270 0.000 2.598 14 S HA -0.344 4.126 4.470 0.000 0.000 0.536 14 S C 2.120 176.810 174.600 0.150 0.000 0.921 14 S CA 3.255 61.543 58.200 0.146 0.000 3.372 14 S CB -1.682 61.570 63.200 0.087 0.000 2.343 14 S HN 1.883 nan 8.310 nan 0.000 0.438 15 S N 1.834 117.639 115.700 0.174 0.000 2.457 15 S HA -0.433 4.037 4.470 0.000 0.000 0.269 15 S C 1.648 176.305 174.600 0.095 0.000 1.139 15 S CA 2.439 60.717 58.200 0.128 0.000 1.176 15 S CB -1.834 61.462 63.200 0.161 0.000 1.088 15 S HN 0.947 nan 8.310 nan 0.000 0.443 16 H N 2.734 121.775 119.070 -0.048 0.000 2.973 16 H HA 0.039 4.595 4.556 0.000 0.000 0.305 16 H C 2.316 177.451 175.328 -0.322 0.000 1.008 16 H CA 2.286 58.149 56.048 -0.309 0.000 1.111 16 H CB -1.044 28.206 29.762 -0.854 0.000 1.572 16 H HN 0.445 nan 8.280 nan 0.000 0.805 17 R N 0.287 120.458 120.500 -0.548 0.000 2.261 17 R HA -0.238 4.102 4.340 0.000 0.000 0.241 17 R C 2.567 178.391 176.300 -0.794 0.000 1.113 17 R CA 2.884 58.567 56.100 -0.694 0.000 0.908 17 R CB -1.128 28.846 30.300 -0.542 0.000 0.938 17 R HN 0.538 nan 8.270 nan 0.000 0.427 18 L N 0.339 121.223 121.223 -0.565 0.000 1.997 18 L HA -0.279 4.061 4.340 0.000 0.000 0.227 18 L C 2.348 179.013 176.870 -0.342 0.000 1.087 18 L CA 2.864 57.422 54.840 -0.469 0.000 0.797 18 L CB -1.749 40.190 42.059 -0.201 0.000 0.902 18 L HN 0.581 nan 8.230 nan 0.000 0.441 19 A N 0.557 123.261 122.820 -0.192 0.000 1.869 19 A HA -0.308 4.012 4.320 0.000 0.000 0.218 19 A C 2.325 179.849 177.584 -0.101 0.000 1.203 19 A CA 2.913 54.901 52.037 -0.082 0.000 0.638 19 A CB -1.248 17.736 19.000 -0.026 0.000 0.831 19 A HN 0.754 nan 8.150 nan 0.000 0.450 20 L N -1.116 119.969 121.223 -0.229 0.000 2.010 20 L HA -0.286 4.054 4.340 0.000 0.000 0.219 20 L C 2.263 179.136 176.870 0.006 0.000 1.077 20 L CA 2.542 57.276 54.840 -0.176 0.000 0.773 20 L CB -1.755 40.100 42.059 -0.340 0.000 0.892 20 L HN 0.548 nan 8.230 nan 0.000 0.436 21 Y N 0.286 120.482 120.300 -0.174 0.000 2.002 21 Y HA -0.375 4.175 4.550 0.000 0.000 0.268 21 Y C 2.854 178.818 175.900 0.107 0.000 1.177 21 Y CA 1.574 59.581 58.100 -0.155 0.000 1.111 21 Y CB -0.420 37.665 38.460 -0.624 0.000 0.952 21 Y HN 0.260 nan 8.280 nan 0.000 0.491 22 R N 0.367 121.084 120.500 0.363 0.000 2.134 22 R HA -0.257 4.083 4.340 0.000 0.000 0.248 22 R C 1.750 178.185 176.300 0.226 0.000 1.143 22 R CA 2.157 58.493 56.100 0.394 0.000 0.957 22 R CB -0.840 29.616 30.300 0.259 0.000 0.867 22 R HN 0.573 nan 8.270 nan 0.000 0.441 23 N N 0.488 119.276 118.700 0.147 0.000 2.013 23 N HA -0.194 4.546 4.740 0.000 0.000 0.195 23 N C 1.930 177.501 175.510 0.102 0.000 1.051 23 N CA 1.268 54.377 53.050 0.098 0.000 0.851 23 N CB -0.168 38.353 38.487 0.056 0.000 1.044 23 N HN 0.277 nan 8.380 nan 0.000 0.422 24 Q N 0.388 120.254 119.800 0.109 0.000 2.133 24 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 24 Q C 2.234 178.296 176.000 0.102 0.000 0.991 24 Q CA 1.603 57.460 55.803 0.091 0.000 0.867 24 Q CB -0.266 28.530 28.738 0.098 0.000 0.911 24 Q HN 0.462 nan 8.270 nan 0.000 0.417 25 A N 1.601 124.515 122.820 0.158 0.000 1.841 25 A HA -0.199 4.121 4.320 0.000 0.000 0.214 25 A C 1.982 179.622 177.584 0.094 0.000 1.195 25 A CA 1.512 53.628 52.037 0.132 0.000 0.611 25 A CB -0.438 18.669 19.000 0.178 0.000 0.835 25 A HN 0.196 nan 8.150 nan 0.000 0.443 26 K N -0.075 120.387 120.400 0.104 0.000 2.173 26 K HA -0.147 4.173 4.320 0.000 0.000 0.207 26 K C 2.399 179.054 176.600 0.091 0.000 1.046 26 K CA 1.600 57.938 56.287 0.084 0.000 0.929 26 K CB -0.212 32.338 32.500 0.083 0.000 0.720 26 K HN 0.443 nan 8.250 nan 0.000 0.453 27 S N 1.037 116.789 115.700 0.087 0.000 2.325 27 S HA -0.067 4.403 4.470 0.000 0.000 0.213 27 S C 1.677 176.344 174.600 0.112 0.000 1.031 27 S CA 0.576 58.828 58.200 0.087 0.000 0.984 27 S CB -0.336 62.876 63.200 0.020 0.000 0.939 27 S HN 0.240 nan 8.310 nan 0.000 0.438 28 L N 1.935 123.205 121.223 0.077 0.000 1.991 28 L HA -0.135 4.205 4.340 0.000 0.000 0.221 28 L C 1.626 178.553 176.870 0.096 0.000 1.079 28 L CA 1.981 56.868 54.840 0.079 0.000 0.778 28 L CB -1.416 40.677 42.059 0.057 0.000 0.893 28 L HN 0.282 nan 8.230 nan 0.000 0.437 29 L N 0.091 121.362 121.223 0.079 0.000 2.814 29 L HA -0.112 4.228 4.340 0.000 0.000 0.248 29 L C 1.800 178.719 176.870 0.083 0.000 1.169 29 L CA 1.223 56.105 54.840 0.070 0.000 0.872 29 L CB -1.337 40.753 42.059 0.052 0.000 1.029 29 L HN 0.407 nan 8.230 nan 0.000 0.452 30 T N -3.790 110.835 114.554 0.118 0.000 3.321 30 T HA 0.066 4.416 4.350 0.000 0.000 0.251 30 T C 1.283 176.027 174.700 0.075 0.000 0.999 30 T CA -0.032 62.126 62.100 0.097 0.000 1.186 30 T CB -0.005 68.948 68.868 0.141 0.000 1.163 30 T HN 0.138 nan 8.240 nan 0.000 0.399 31 H N 1.150 120.239 119.070 0.031 0.000 2.563 31 H HA 0.319 4.875 4.556 0.000 0.000 0.272 31 H C 1.906 177.253 175.328 0.033 0.000 1.005 31 H CA 0.628 56.694 56.048 0.029 0.000 1.171 31 H CB -0.559 29.219 29.762 0.026 0.000 1.351 31 H HN 0.585 nan 8.280 nan 0.000 0.602 32 G N 0.786 109.672 108.800 0.144 0.000 2.494 32 G HA2 -0.420 3.540 3.960 0.000 0.000 0.252 32 G HA3 -0.420 3.540 3.960 0.000 0.000 0.252 32 G C 0.550 175.506 174.900 0.093 0.000 1.025 32 G CA 0.890 46.052 45.100 0.104 0.000 0.638 32 G HN 0.478 nan 8.290 nan 0.000 0.544 33 R N 0.031 120.591 120.500 0.100 0.000 2.507 33 R HA 0.577 4.917 4.340 0.000 0.000 0.298 33 R C -0.524 175.811 176.300 0.058 0.000 1.087 33 R CA -0.848 55.294 56.100 0.070 0.000 0.917 33 R CB 1.393 31.730 30.300 0.063 0.000 1.173 33 R HN 0.191 nan 8.270 nan 0.000 0.472 34 I N 1.009 121.600 120.570 0.034 0.000 2.822 34 I HA 0.509 4.679 4.170 0.000 0.000 0.312 34 I C 0.388 176.505 176.117 -0.001 0.000 1.011 34 I CA -0.834 60.468 61.300 0.002 0.000 1.105 34 I CB 1.977 39.971 38.000 -0.010 0.000 1.291 34 I HN 0.417 nan 8.210 nan 0.000 0.474 35 T N 2.689 117.235 114.554 -0.014 0.000 2.848 35 T HA 0.698 5.048 4.350 0.000 0.000 0.285 35 T C 0.109 174.803 174.700 -0.011 0.000 0.995 35 T CA -0.460 61.635 62.100 -0.008 0.000 0.970 35 T CB 1.986 70.851 68.868 -0.005 0.000 0.976 35 T HN 0.942 nan 8.240 nan 0.000 0.441 36 T N -1.097 113.454 114.554 -0.005 0.000 2.612 36 T HA 0.658 5.008 4.350 0.000 0.000 0.296 36 T C 0.150 174.849 174.700 -0.001 0.000 1.148 36 T CA -0.596 61.501 62.100 -0.004 0.000 1.077 36 T CB 0.656 69.524 68.868 -0.000 0.000 1.591 36 T HN 0.620 nan 8.240 nan 0.000 0.479 37 T N -0.551 114.004 114.554 0.001 0.000 2.828 37 T HA 0.442 4.792 4.350 0.000 0.000 0.290 37 T C 1.624 176.325 174.700 0.002 0.000 1.019 37 T CA -0.104 61.997 62.100 0.001 0.000 1.031 37 T CB 0.527 69.396 68.868 0.002 0.000 1.001 37 T HN 0.555 nan 8.240 nan 0.000 0.531 38 V N 2.671 122.586 119.914 0.001 0.000 2.220 38 V HA -0.136 3.984 4.120 0.000 0.000 0.250 38 V C -0.374 175.720 176.094 -0.000 0.000 1.056 38 V CA 2.091 64.392 62.300 0.000 0.000 1.016 38 V CB -1.988 29.836 31.823 0.001 0.000 0.639 38 V HN 0.766 nan 8.190 nan 0.000 0.446 39 P HA -0.184 nan 4.420 nan 0.000 0.208 39 P C 1.647 178.950 177.300 0.004 0.000 1.189 39 P CA 1.630 64.733 63.100 0.004 0.000 0.931 39 P CB -0.195 31.511 31.700 0.010 0.000 0.783 40 K N -0.563 119.846 120.400 0.015 0.000 2.128 40 K HA -0.307 4.013 4.320 0.000 0.000 0.220 40 K C 2.064 178.661 176.600 -0.005 0.000 1.049 40 K CA 2.265 58.568 56.287 0.027 0.000 0.948 40 K CB -1.224 31.290 32.500 0.024 0.000 0.742 40 K HN 0.132 nan 8.250 nan 0.000 0.465 41 A N 1.392 124.207 122.820 -0.008 0.000 1.828 41 A HA -0.211 4.109 4.320 0.000 0.000 0.215 41 A C 2.047 179.611 177.584 -0.032 0.000 1.203 41 A CA 1.832 53.859 52.037 -0.017 0.000 0.614 41 A CB -0.647 18.349 19.000 -0.007 0.000 0.844 41 A HN 0.289 nan 8.150 nan 0.000 0.445 42 K N -0.839 119.547 120.400 -0.022 0.000 2.318 42 K HA -0.287 4.033 4.320 0.000 0.000 0.204 42 K C 1.857 178.431 176.600 -0.045 0.000 1.044 42 K CA 2.088 58.360 56.287 -0.024 0.000 0.932 42 K CB -0.055 32.437 32.500 -0.014 0.000 0.734 42 K HN 0.580 nan 8.250 nan 0.000 0.473 43 E N -0.238 119.920 120.200 -0.070 0.000 2.110 43 E HA -0.007 4.343 4.350 0.000 0.000 0.193 43 E C 1.651 178.109 176.600 -0.236 0.000 0.950 43 E CA 0.158 56.476 56.400 -0.137 0.000 0.840 43 E CB -0.142 29.483 29.700 -0.125 0.000 0.809 43 E HN 0.074 nan 8.360 nan 0.000 0.465 44 L N 2.176 123.262 121.223 -0.229 0.000 2.123 44 L HA -0.318 4.022 4.340 0.000 0.000 0.217 44 L C 2.090 178.906 176.870 -0.090 0.000 1.081 44 L CA 2.442 57.162 54.840 -0.200 0.000 0.772 44 L CB -1.002 41.012 42.059 -0.075 0.000 0.890 44 L HN 0.281 nan 8.230 nan 0.000 0.437 45 R N -0.617 119.847 120.500 -0.060 0.000 2.326 45 R HA -0.232 4.108 4.340 0.000 0.000 0.216 45 R C 2.094 178.397 176.300 0.004 0.000 1.064 45 R CA 1.782 57.871 56.100 -0.019 0.000 0.827 45 R CB -1.899 28.391 30.300 -0.017 0.000 0.809 45 R HN 0.257 nan 8.270 nan 0.000 0.430 46 G N 0.722 109.522 108.800 0.001 0.000 2.783 46 G HA2 -0.421 3.539 3.960 0.000 0.000 0.225 46 G HA3 -0.421 3.539 3.960 0.000 0.000 0.225 46 G C 1.264 176.215 174.900 0.085 0.000 1.191 46 G CA 1.441 46.560 45.100 0.033 0.000 0.774 46 G HN 0.447 nan 8.290 nan 0.000 0.632 47 F N 1.249 121.124 119.950 -0.127 0.000 2.045 47 F HA -0.205 4.322 4.527 0.000 0.000 0.297 47 F C 2.960 178.751 175.800 -0.016 0.000 1.114 47 F CA 1.909 59.853 58.000 -0.093 0.000 1.207 47 F CB -0.882 38.010 39.000 -0.181 0.000 0.964 47 F HN 0.036 nan 8.300 nan 0.000 0.486 48 V N 0.478 120.389 119.914 -0.005 0.000 2.255 48 V HA -0.359 3.761 4.120 0.000 0.000 0.247 48 V C 2.018 178.060 176.094 -0.087 0.000 1.051 48 V CA 2.263 64.511 62.300 -0.086 0.000 1.018 48 V CB -0.857 30.956 31.823 -0.018 0.000 0.641 48 V HN 0.305 nan 8.190 nan 0.000 0.445 49 D N -0.959 119.429 120.400 -0.020 0.000 2.240 49 D HA -0.252 4.388 4.640 0.000 0.000 0.204 49 D C 2.026 178.309 176.300 -0.030 0.000 1.018 49 D CA 2.032 56.031 54.000 -0.003 0.000 0.887 49 D CB -0.594 40.267 40.800 0.103 0.000 1.087 49 D HN 0.554 nan 8.370 nan 0.000 0.464 50 H N -0.066 118.958 119.070 -0.077 0.000 2.322 50 H HA -0.231 4.325 4.556 0.000 0.000 0.282 50 H C 2.086 177.346 175.328 -0.114 0.000 1.130 50 H CA 1.947 57.942 56.048 -0.088 0.000 1.160 50 H CB -0.668 29.051 29.762 -0.072 0.000 1.352 50 H HN 0.088 nan 8.280 nan 0.000 0.469 51 L N -0.779 120.403 121.223 -0.068 0.000 1.956 51 L HA -0.267 4.073 4.340 0.000 0.000 0.216 51 L C 2.457 179.242 176.870 -0.142 0.000 1.073 51 L CA 1.486 56.247 54.840 -0.131 0.000 0.762 51 L CB -0.556 41.382 42.059 -0.202 0.000 0.889 51 L HN 0.327 nan 8.230 nan 0.000 0.433 52 I N -0.752 119.697 120.570 -0.201 0.000 2.118 52 I HA -0.367 3.803 4.170 0.000 0.000 0.241 52 I C 2.553 178.431 176.117 -0.397 0.000 1.070 52 I CA 1.718 62.834 61.300 -0.306 0.000 1.327 52 I CB -1.862 35.893 38.000 -0.409 0.000 1.034 52 I HN 0.439 nan 8.210 nan 0.000 0.405 53 H N 0.812 119.579 119.070 -0.505 0.000 2.539 53 H HA -0.158 4.398 4.556 0.000 0.000 0.292 53 H C 1.989 177.110 175.328 -0.345 0.000 1.069 53 H CA 1.222 56.986 56.048 -0.474 0.000 1.244 53 H CB 0.239 29.756 29.762 -0.408 0.000 1.365 53 H HN 0.197 nan 8.280 nan 0.000 0.575 54 L N -0.238 120.875 121.223 -0.182 0.000 2.202 54 L HA 0.089 4.429 4.340 0.000 0.000 0.205 54 L C 2.839 179.508 176.870 -0.336 0.000 1.083 54 L CA 1.172 55.944 54.840 -0.113 0.000 0.790 54 L CB -0.572 41.496 42.059 0.016 0.000 0.942 54 L HN 0.187 nan 8.230 nan 0.000 0.452 55 A N -0.946 121.474 122.820 -0.667 0.000 2.121 55 A HA -0.197 4.123 4.320 0.000 0.000 0.218 55 A C 2.249 179.340 177.584 -0.821 0.000 1.154 55 A CA 1.331 52.447 52.037 -1.535 0.000 0.679 55 A CB -0.354 17.941 19.000 -1.174 0.000 0.795 55 A HN 0.209 nan 8.150 nan 0.000 0.458 56 K N 0.448 120.510 120.400 -0.564 0.000 2.032 56 K HA -0.103 4.217 4.320 0.000 0.000 0.209 56 K C 1.353 177.748 176.600 -0.341 0.000 1.048 56 K CA 1.224 57.226 56.287 -0.475 0.000 0.927 56 K CB -0.149 31.911 32.500 -0.735 0.000 0.712 56 K HN 0.620 nan 8.250 nan 0.000 0.441 57 R N -2.371 117.962 120.500 -0.278 0.000 2.611 57 R HA 0.344 4.684 4.340 0.000 0.000 0.243 57 R C 1.266 177.510 176.300 -0.093 0.000 1.260 57 R CA 0.245 56.268 56.100 -0.128 0.000 1.095 57 R CB 0.007 30.285 30.300 -0.037 0.000 1.259 57 R HN 0.311 nan 8.270 nan 0.000 0.575 58 G N -0.003 108.815 108.800 0.030 0.000 2.626 58 G HA2 -0.075 3.885 3.960 0.000 0.000 0.193 58 G HA3 -0.075 3.885 3.960 0.000 0.000 0.193 58 G C -0.621 174.388 174.900 0.182 0.000 1.195 58 G CA -0.277 44.898 45.100 0.125 0.000 0.864 58 G HN 0.680 nan 8.290 nan 0.000 0.790 59 D N 2.959 123.436 120.400 0.127 0.000 2.502 59 D HA -0.072 4.568 4.640 0.000 0.000 0.249 59 D C 2.237 178.629 176.300 0.153 0.000 1.188 59 D CA -0.055 54.016 54.000 0.118 0.000 0.890 59 D CB 0.480 41.338 40.800 0.096 0.000 1.140 59 D HN 0.435 nan 8.370 nan 0.000 0.505 60 L N 1.131 122.416 121.223 0.103 0.000 2.151 60 L HA -0.379 3.961 4.340 0.000 0.000 0.219 60 L C 2.197 179.122 176.870 0.091 0.000 1.083 60 L CA 1.908 56.783 54.840 0.058 0.000 0.782 60 L CB -1.070 41.008 42.059 0.032 0.000 0.891 60 L HN 0.567 nan 8.230 nan 0.000 0.439 61 H N 0.728 119.813 119.070 0.025 0.000 2.272 61 H HA -0.301 4.255 4.556 0.000 0.000 0.289 61 H C 2.267 177.620 175.328 0.043 0.000 1.100 61 H CA 2.312 58.377 56.048 0.027 0.000 1.209 61 H CB 0.112 29.894 29.762 0.033 0.000 1.348 61 H HN 0.621 nan 8.280 nan 0.000 0.481 62 A N 1.103 124.013 122.820 0.150 0.000 1.859 62 A HA -0.268 4.052 4.320 0.000 0.000 0.217 62 A C 2.501 180.139 177.584 0.090 0.000 1.198 62 A CA 1.913 54.041 52.037 0.152 0.000 0.629 62 A CB -0.982 18.202 19.000 0.306 0.000 0.830 62 A HN 0.505 nan 8.150 nan 0.000 0.446 63 R N -0.802 119.687 120.500 -0.019 0.000 2.223 63 R HA -0.248 4.092 4.340 0.000 0.000 0.229 63 R C 2.520 178.694 176.300 -0.210 0.000 1.105 63 R CA 2.447 58.320 56.100 -0.378 0.000 0.880 63 R CB -0.389 29.681 30.300 -0.383 0.000 0.853 63 R HN 0.582 nan 8.270 nan 0.000 0.429 64 R N 0.027 120.445 120.500 -0.138 0.000 2.113 64 R HA -0.182 4.158 4.340 0.000 0.000 0.244 64 R C 2.268 178.507 176.300 -0.102 0.000 1.142 64 R CA 1.452 57.489 56.100 -0.105 0.000 0.953 64 R CB -0.640 29.616 30.300 -0.074 0.000 0.860 64 R HN 0.290 nan 8.270 nan 0.000 0.438 65 L N 1.028 122.173 121.223 -0.130 0.000 2.263 65 L HA -0.148 4.192 4.340 0.000 0.000 0.216 65 L C 1.815 178.653 176.870 -0.053 0.000 1.111 65 L CA 1.692 56.456 54.840 -0.126 0.000 0.773 65 L CB -0.289 41.660 42.059 -0.183 0.000 0.906 65 L HN 0.076 nan 8.230 nan 0.000 0.439 66 V N -1.955 117.934 119.914 -0.042 0.000 2.949 66 V HA -0.070 4.050 4.120 0.000 0.000 0.245 66 V C 2.345 178.414 176.094 -0.042 0.000 1.086 66 V CA 0.014 62.301 62.300 -0.022 0.000 1.097 66 V CB 0.031 31.882 31.823 0.047 0.000 0.762 66 V HN 0.182 nan 8.190 nan 0.000 0.470 67 L N 0.459 121.640 121.223 -0.070 0.000 2.261 67 L HA -0.122 4.218 4.340 0.000 0.000 0.216 67 L C 2.554 179.411 176.870 -0.022 0.000 1.114 67 L CA 1.718 56.524 54.840 -0.057 0.000 0.777 67 L CB -1.086 40.929 42.059 -0.073 0.000 0.910 67 L HN 0.415 nan 8.230 nan 0.000 0.440 68 R N 0.111 120.602 120.500 -0.016 0.000 2.151 68 R HA -0.168 4.172 4.340 0.000 0.000 0.220 68 R C 1.858 178.187 176.300 0.048 0.000 1.120 68 R CA 1.741 57.849 56.100 0.014 0.000 0.882 68 R CB -0.490 29.820 30.300 0.016 0.000 0.806 68 R HN 0.293 nan 8.270 nan 0.000 0.440 69 D N 0.882 121.324 120.400 0.070 0.000 2.108 69 D HA -0.114 4.526 4.640 0.000 0.000 0.190 69 D C 1.504 177.869 176.300 0.108 0.000 0.995 69 D CA 1.105 55.195 54.000 0.150 0.000 0.834 69 D CB -0.546 40.327 40.800 0.122 0.000 0.967 69 D HN 0.076 nan 8.370 nan 0.000 0.446 70 L N -0.799 120.445 121.223 0.035 0.000 2.553 70 L HA 0.096 4.436 4.340 0.000 0.000 0.185 70 L C 1.193 178.080 176.870 0.029 0.000 1.137 70 L CA 0.238 55.099 54.840 0.034 0.000 0.919 70 L CB 0.072 42.134 42.059 0.004 0.000 1.560 70 L HN 0.057 nan 8.230 nan 0.000 0.515 71 Q N -1.411 118.399 119.800 0.017 0.000 1.321 71 Q HA -0.011 4.329 4.340 0.000 0.000 0.129 71 Q C -0.985 175.016 176.000 0.002 0.000 0.724 71 Q CA -0.114 55.694 55.803 0.008 0.000 0.623 71 Q CB 0.466 29.218 28.738 0.023 0.000 1.107 71 Q HN 0.546 nan 8.270 nan 0.000 0.324 72 D N 0.926 121.330 120.400 0.006 0.000 2.336 72 D HA 0.090 4.730 4.640 0.000 0.000 0.249 72 D C 1.680 177.973 176.300 -0.011 0.000 1.213 72 D CA 0.375 54.377 54.000 0.005 0.000 0.870 72 D CB 1.557 42.367 40.800 0.018 0.000 1.076 72 D HN 0.154 nan 8.370 nan 0.000 0.483 73 V N 3.365 123.269 119.914 -0.016 0.000 2.265 73 V HA -0.387 3.733 4.120 0.000 0.000 0.259 73 V C 1.934 178.010 176.094 -0.031 0.000 1.084 73 V CA 1.814 64.097 62.300 -0.028 0.000 1.076 73 V CB -0.817 30.993 31.823 -0.020 0.000 0.680 73 V HN 0.317 nan 8.190 nan 0.000 0.452 74 K N 0.061 120.453 120.400 -0.014 0.000 1.991 74 K HA 0.204 4.524 4.320 0.000 0.000 0.207 74 K C 2.201 178.802 176.600 0.002 0.000 1.045 74 K CA 1.257 57.540 56.287 -0.007 0.000 0.937 74 K CB -0.990 31.510 32.500 0.001 0.000 0.720 74 K HN 0.336 nan 8.250 nan 0.000 0.438 75 L N 0.947 122.176 121.223 0.011 0.000 2.113 75 L HA -0.272 4.068 4.340 0.000 0.000 0.221 75 L C 2.245 179.138 176.870 0.039 0.000 1.084 75 L CA 1.771 56.627 54.840 0.028 0.000 0.787 75 L CB -0.942 41.136 42.059 0.032 0.000 0.893 75 L HN 0.128 nan 8.230 nan 0.000 0.440 76 V N -0.272 119.644 119.914 0.003 0.000 2.407 76 V HA -0.298 3.822 4.120 0.000 0.000 0.248 76 V C 2.690 178.805 176.094 0.034 0.000 1.055 76 V CA 1.702 63.992 62.300 -0.017 0.000 1.049 76 V CB -0.210 31.499 31.823 -0.189 0.000 0.662 76 V HN 0.472 nan 8.190 nan 0.000 0.455 77 R N 0.237 120.739 120.500 0.003 0.000 2.070 77 R HA -0.180 4.160 4.340 0.000 0.000 0.232 77 R C 2.510 178.859 176.300 0.082 0.000 1.138 77 R CA 2.023 58.142 56.100 0.033 0.000 0.936 77 R CB -0.610 29.695 30.300 0.007 0.000 0.839 77 R HN 0.460 nan 8.270 nan 0.000 0.429 78 K N 0.761 121.197 120.400 0.060 0.000 2.442 78 K HA -0.125 4.195 4.320 0.000 0.000 0.199 78 K C 1.706 178.359 176.600 0.089 0.000 1.044 78 K CA 0.736 57.059 56.287 0.060 0.000 0.941 78 K CB 0.123 32.648 32.500 0.040 0.000 0.759 78 K HN 0.106 nan 8.250 nan 0.000 0.472 79 L N 0.037 121.343 121.223 0.138 0.000 2.194 79 L HA 0.045 4.385 4.340 0.000 0.000 0.197 79 L C 1.785 178.775 176.870 0.199 0.000 1.106 79 L CA 1.297 56.240 54.840 0.173 0.000 0.785 79 L CB -1.071 41.132 42.059 0.241 0.000 0.960 79 L HN 0.133 nan 8.230 nan 0.000 0.465 80 F N 1.210 121.152 119.950 -0.014 0.000 2.014 80 F HA -0.234 4.293 4.527 0.000 0.000 0.295 80 F C 1.472 177.266 175.800 -0.011 0.000 1.145 80 F CA 1.173 59.163 58.000 -0.017 0.000 1.178 80 F CB -0.368 38.619 39.000 -0.021 0.000 0.972 80 F HN 0.189 nan 8.300 nan 0.000 0.476 81 D N 0.227 120.751 120.400 0.207 0.000 2.488 81 D HA -0.029 4.611 4.640 0.000 0.000 0.260 81 D C 1.131 177.466 176.300 0.058 0.000 1.273 81 D CA 0.566 54.626 54.000 0.100 0.000 0.912 81 D CB 0.021 40.867 40.800 0.077 0.000 0.982 81 D HN 0.326 nan 8.370 nan 0.000 0.492 82 E N -0.900 119.330 120.200 0.050 0.000 2.621 82 E HA -0.052 4.298 4.350 0.000 0.000 0.286 82 E C 1.551 178.164 176.600 0.021 0.000 1.101 82 E CA -0.215 56.201 56.400 0.027 0.000 2.100 82 E CB -0.227 29.494 29.700 0.035 0.000 2.411 82 E HN -0.016 nan 8.360 nan 0.000 1.091 83 I N 2.666 123.268 120.570 0.055 0.000 2.226 83 I HA -0.158 4.012 4.170 0.000 0.000 0.245 83 I C 2.642 178.844 176.117 0.142 0.000 1.100 83 I CA 1.712 63.076 61.300 0.107 0.000 1.374 83 I CB -1.649 36.432 38.000 0.135 0.000 1.057 83 I HN 0.214 nan 8.210 nan 0.000 0.413 84 A N 1.713 124.554 122.820 0.034 0.000 1.873 84 A HA -0.178 4.142 4.320 0.000 0.000 0.218 84 A C 0.321 177.905 177.584 -0.001 0.000 1.193 84 A CA 2.002 54.019 52.037 -0.034 0.000 0.629 84 A CB -2.119 16.727 19.000 -0.256 0.000 0.826 84 A HN 0.269 nan 8.150 nan 0.000 0.447 85 P HA -0.248 nan 4.420 nan 0.000 0.214 85 P C 1.229 178.452 177.300 -0.128 0.000 1.164 85 P CA 1.949 65.006 63.100 -0.072 0.000 0.942 85 P CB -0.303 31.360 31.700 -0.062 0.000 0.791 86 R N -2.512 117.850 120.500 -0.229 0.000 2.295 86 R HA -0.231 4.109 4.340 0.000 0.000 0.265 86 R C 1.596 177.478 176.300 -0.698 0.000 1.203 86 R CA 1.619 57.430 56.100 -0.482 0.000 1.023 86 R CB -0.801 29.109 30.300 -0.651 0.000 0.880 86 R HN 0.397 nan 8.270 nan 0.000 0.481 87 Y N -2.334 117.971 120.300 0.009 0.000 2.756 87 Y HA 0.209 4.759 4.550 0.000 0.000 0.131 87 Y C 1.903 177.818 175.900 0.025 0.000 0.878 87 Y CA -0.445 57.695 58.100 0.068 0.000 1.735 87 Y CB -0.539 38.011 38.460 0.149 0.000 1.144 87 Y HN -0.236 nan 8.280 nan 0.000 0.356 88 R N 0.420 121.027 120.500 0.179 0.000 1.368 88 R HA -0.335 4.005 4.340 0.000 0.000 0.041 88 R C 1.240 177.582 176.300 0.069 0.000 0.958 88 R CA 2.510 58.630 56.100 0.032 0.000 1.925 88 R CB -2.116 28.171 30.300 -0.022 0.000 0.221 88 R HN 0.646 nan 8.270 nan 0.000 0.717 89 D N 1.200 121.631 120.400 0.053 0.000 2.092 89 D HA -0.157 4.483 4.640 0.000 0.000 0.193 89 D C 1.170 177.518 176.300 0.081 0.000 0.994 89 D CA 1.223 55.249 54.000 0.045 0.000 0.828 89 D CB -0.414 40.397 40.800 0.018 0.000 0.963 89 D HN 0.371 nan 8.370 nan 0.000 0.450 90 R N 1.277 121.850 120.500 0.121 0.000 2.697 90 R HA -0.067 4.273 4.340 0.000 0.000 0.265 90 R C 0.132 176.508 176.300 0.126 0.000 1.009 90 R CA 0.446 56.612 56.100 0.110 0.000 1.099 90 R CB 0.354 30.762 30.300 0.180 0.000 0.965 90 R HN 0.073 nan 8.270 nan 0.000 0.428 91 Q N 2.840 122.628 119.800 -0.021 0.000 2.303 91 Q HA 0.410 4.750 4.340 0.000 0.000 0.267 91 Q C -0.960 174.921 176.000 -0.199 0.000 1.011 91 Q CA 0.062 55.868 55.803 0.004 0.000 0.740 91 Q CB 1.571 30.338 28.738 0.048 0.000 1.250 91 Q HN 0.988 nan 8.270 nan 0.000 0.458 92 G N 1.718 110.317 108.800 -0.335 0.000 2.730 92 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 92 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 92 G C 0.384 174.845 174.900 -0.732 0.000 1.343 92 G CA -0.143 44.755 45.100 -0.335 0.000 0.826 92 G HN 1.576 nan 8.290 nan 0.000 0.582 93 G N -0.580 108.037 108.800 -0.304 0.000 2.332 93 G HA2 -0.056 3.904 3.960 0.000 0.000 0.277 93 G HA3 -0.056 3.904 3.960 0.000 0.000 0.277 93 G C 0.443 175.154 174.900 -0.315 0.000 0.884 93 G CA 1.279 46.253 45.100 -0.209 0.000 1.251 93 G HN 1.731 nan 8.290 nan 0.000 0.462 94 Y N -0.006 120.224 120.300 -0.116 0.000 2.706 94 Y HA 0.489 5.039 4.550 0.000 0.000 0.362 94 Y C 1.453 177.237 175.900 -0.194 0.000 1.107 94 Y CA 0.394 58.343 58.100 -0.252 0.000 1.477 94 Y CB 0.090 38.228 38.460 -0.536 0.000 1.326 94 Y HN 0.412 nan 8.280 nan 0.000 0.499 95 T N 0.386 114.936 114.554 -0.008 0.000 3.003 95 T HA 0.482 4.832 4.350 0.000 0.000 0.354 95 T C -1.320 173.381 174.700 0.003 0.000 1.651 95 T CA -1.056 61.049 62.100 0.009 0.000 1.103 95 T CB 1.117 69.993 68.868 0.012 0.000 1.450 95 T HN 0.490 nan 8.240 nan 0.000 0.484 96 R N 1.342 121.849 120.500 0.012 0.000 2.912 96 R HA 0.918 5.258 4.340 0.000 0.000 0.262 96 R C -1.879 174.426 176.300 0.009 0.000 1.057 96 R CA -0.854 55.250 56.100 0.007 0.000 0.981 96 R CB 1.651 31.956 30.300 0.008 0.000 1.201 96 R HN 0.362 nan 8.270 nan 0.000 0.484 97 V N 2.328 122.245 119.914 0.004 0.000 2.488 97 V HA 0.338 4.458 4.120 0.000 0.000 0.293 97 V C -0.461 175.635 176.094 0.004 0.000 1.027 97 V CA -0.753 61.550 62.300 0.004 0.000 0.862 97 V CB 1.478 33.301 31.823 -0.000 0.000 1.008 97 V HN 0.596 nan 8.190 nan 0.000 0.428 98 L N 5.448 126.675 121.223 0.006 0.000 2.265 98 L HA 0.483 4.823 4.340 0.000 0.000 0.288 98 L C 0.725 177.598 176.870 0.005 0.000 1.058 98 L CA -0.552 54.291 54.840 0.006 0.000 0.809 98 L CB 1.138 43.202 42.059 0.008 0.000 1.179 98 L HN 0.628 nan 8.230 nan 0.000 0.429 99 K N 3.432 123.833 120.400 0.003 0.000 2.234 99 K HA 0.386 4.706 4.320 0.000 0.000 0.251 99 K C -0.591 176.011 176.600 0.003 0.000 1.011 99 K CA -0.543 55.745 56.287 0.002 0.000 0.889 99 K CB 0.988 33.489 32.500 0.001 0.000 1.011 99 K HN 0.282 nan 8.250 nan 0.000 0.505 100 L N -0.329 120.896 121.223 0.003 0.000 2.303 100 L HA 0.505 4.845 4.340 0.000 0.000 0.256 100 L C -0.563 176.309 176.870 0.003 0.000 1.034 100 L CA -0.819 54.023 54.840 0.003 0.000 0.832 100 L CB 1.876 43.938 42.059 0.004 0.000 1.403 100 L HN 0.858 nan 8.230 nan 0.000 0.419 101 A N 0.734 123.556 122.820 0.003 0.000 2.312 101 A HA 0.686 5.006 4.320 0.000 0.000 0.328 101 A C -0.780 176.806 177.584 0.003 0.000 1.158 101 A CA -0.167 51.872 52.037 0.003 0.000 0.821 101 A CB 0.609 19.611 19.000 0.003 0.000 1.170 101 A HN 0.792 nan 8.150 nan 0.000 0.490 102 E N -0.318 119.884 120.200 0.002 0.000 7.553 102 E HA -0.139 4.211 4.350 0.000 0.000 0.436 102 E C -0.510 176.091 176.600 0.002 0.000 0.418 102 E CA 0.306 56.708 56.400 0.002 0.000 0.779 102 E CB -0.205 29.497 29.700 0.003 0.000 0.959 102 E HN 0.782 nan 8.360 nan 0.000 0.263 103 R N 1.568 122.069 120.500 0.002 0.000 2.515 103 R HA 0.516 4.856 4.340 0.000 0.000 0.209 103 R C 0.106 176.407 176.300 0.002 0.000 1.255 103 R CA -0.563 55.538 56.100 0.002 0.000 1.006 103 R CB 0.240 30.541 30.300 0.002 0.000 1.839 103 R HN 0.319 nan 8.270 nan 0.000 0.514 104 R N 1.112 121.613 120.500 0.001 0.000 2.210 104 R HA 0.173 4.513 4.340 0.000 0.000 0.338 104 R C -0.373 175.928 176.300 0.002 0.000 1.062 104 R CA -0.012 56.089 56.100 0.001 0.000 0.902 104 R CB 0.584 30.885 30.300 0.001 0.000 1.050 104 R HN 0.226 nan 8.270 nan 0.000 0.461 105 R N 2.717 123.218 120.500 0.002 0.000 2.808 105 R HA 0.030 4.370 4.340 0.000 0.000 0.248 105 R C 0.338 176.639 176.300 0.002 0.000 1.539 105 R CA 0.767 56.868 56.100 0.002 0.000 1.071 105 R CB -0.052 30.249 30.300 0.002 0.000 1.172 105 R HN 0.983 nan 8.270 nan 0.000 0.579 106 G N 1.609 110.410 108.800 0.002 0.000 4.251 106 G HA2 -0.131 3.829 3.960 0.000 0.000 0.221 106 G HA3 -0.131 3.829 3.960 0.000 0.000 0.221 106 G C -0.073 174.828 174.900 0.002 0.000 0.836 106 G CA 0.117 45.218 45.100 0.002 0.000 1.033 106 G HN 0.617 nan 8.290 nan 0.000 0.759 107 D N -1.988 118.413 120.400 0.002 0.000 2.456 107 D HA 0.177 4.817 4.640 0.000 0.000 0.530 107 D C 1.376 177.677 176.300 0.002 0.000 1.034 107 D CA 1.048 55.049 54.000 0.002 0.000 1.092 107 D CB -0.989 39.813 40.800 0.002 0.000 1.552 107 D HN 1.485 nan 8.370 nan 0.000 0.388 108 G N 0.754 109.555 108.800 0.002 0.000 2.273 108 G HA2 0.083 4.043 3.960 0.000 0.000 0.280 108 G HA3 0.083 4.043 3.960 0.000 0.000 0.280 108 G C 0.413 175.314 174.900 0.001 0.000 1.047 108 G CA 0.374 45.474 45.100 0.001 0.000 0.869 108 G HN 1.132 nan 8.290 nan 0.000 0.502 109 A N 0.925 123.746 122.820 0.002 0.000 2.252 109 A HA 0.777 5.097 4.320 0.000 0.000 0.309 109 A C -1.465 176.120 177.584 0.001 0.000 1.285 109 A CA -1.475 50.562 52.037 0.002 0.000 0.900 109 A CB 1.186 20.187 19.000 0.002 0.000 1.157 109 A HN 0.242 nan 8.150 nan 0.000 0.536 110 P HA 0.295 nan 4.420 nan 0.000 0.276 110 P C -0.435 176.866 177.300 0.001 0.000 1.235 110 P CA 0.137 63.237 63.100 0.001 0.000 0.772 110 P CB 0.995 32.696 31.700 0.001 0.000 0.871 111 L N 2.403 123.627 121.223 0.001 0.000 2.635 111 L HA 0.875 5.215 4.340 0.000 0.000 0.250 111 L C 0.728 177.599 176.870 0.001 0.000 1.117 111 L CA -0.764 54.077 54.840 0.001 0.000 0.834 111 L CB 0.877 42.937 42.059 0.001 0.000 1.544 111 L HN 0.476 nan 8.230 nan 0.000 0.511 112 A N 0.181 123.002 122.820 0.002 0.000 2.515 112 A HA 0.636 4.956 4.320 0.000 0.000 0.292 112 A C -2.127 175.459 177.584 0.003 0.000 1.065 112 A CA -0.463 51.575 52.037 0.002 0.000 0.641 112 A CB 1.248 20.249 19.000 0.001 0.000 1.306 112 A HN 0.492 nan 8.150 nan 0.000 0.441 113 L N 0.419 121.645 121.223 0.005 0.000 2.356 113 L HA 0.822 5.162 4.340 0.000 0.000 0.277 113 L C -1.525 175.351 176.870 0.010 0.000 0.996 113 L CA -0.524 54.321 54.840 0.008 0.000 0.822 113 L CB 1.844 43.910 42.059 0.011 0.000 1.256 113 L HN 0.520 nan 8.230 nan 0.000 0.413 114 V N 5.067 124.988 119.914 0.012 0.000 2.328 114 V HA 0.397 4.517 4.120 0.000 0.000 0.278 114 V C -0.056 176.053 176.094 0.025 0.000 1.021 114 V CA -0.427 61.882 62.300 0.014 0.000 0.838 114 V CB 1.369 33.198 31.823 0.011 0.000 0.999 114 V HN 0.870 nan 8.190 nan 0.000 0.447 115 E N 3.676 123.893 120.200 0.028 0.000 2.231 115 E HA 0.327 4.677 4.350 0.000 0.000 0.277 115 E C 0.859 177.488 176.600 0.049 0.000 0.999 115 E CA -0.535 55.889 56.400 0.041 0.000 0.827 115 E CB 1.739 31.462 29.700 0.039 0.000 1.101 115 E HN 0.657 nan 8.360 nan 0.000 0.393 116 L N 4.355 125.618 121.223 0.066 0.000 1.944 116 L HA -0.062 4.278 4.340 0.000 0.000 0.218 116 L C 0.244 177.166 176.870 0.087 0.000 1.075 116 L CA 1.530 56.416 54.840 0.078 0.000 0.767 116 L CB 0.150 42.277 42.059 0.113 0.000 0.890 116 L HN 0.504 nan 8.230 nan 0.000 0.434 117 V N -1.172 118.816 119.914 0.123 0.000 2.350 117 V HA 0.192 4.312 4.120 0.000 0.000 0.287 117 V C -1.617 174.592 176.094 0.192 0.000 1.753 117 V CA -0.406 61.977 62.300 0.137 0.000 0.765 117 V CB 1.117 33.018 31.823 0.131 0.000 1.290 117 V HN 0.718 nan 8.190 nan 0.000 0.372 118 E N 0.000 120.274 120.200 0.123 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.450 56.400 0.084 0.000 0.976 118 E CB 0.000 29.736 29.700 0.060 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440